NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
599343 | 2myg | 25451 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# # 62 TYR HD1 HD2 62 TYR H 3.36 &rst iat= 969, -1, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, igr1= 0, igr2= 977, 986, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 62 TYR HD1 HD2 2.96 &rst iat= -1, -1, r1= 3.05, r2= 3.55, r3= 7.95, r4= 8.45, igr1= 963, 964, 965, igr2= 977, 986, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 62 TYR HD1 HD2 62 TYR HA 3.03 &rst iat= 971, -1, r1= 2.90, r2= 3.40, r3= 3.40, r4= 3.90, igr1= 0, igr2= 977, 986, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG2 1HG2 2HG2 62 TYR HD1 HD2 4.08 &rst iat= -1, -1, r1= 4.40, r2= 4.90, r3= 9.30, r4= 9.80, igr1= 910, 908, 909, igr2= 977, 986, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HD1 HD2 28 ARG HG3 3.69 &rst iat= -1, 418, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, igr1= 370, 379, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HD1 HD2 25 TYR H 3.64 &rst iat= 362, -1, r1= 3.59, r2= 4.09, r3= 4.09, r4= 4.59, igr1= 0, igr2= 370, 379, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HD1 HD2 25 TYR HA 3.03 &rst iat= 364, -1, r1= 2.90, r2= 3.40, r3= 3.40, r4= 3.90, igr1= 0, igr2= 370, 379, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 24 PRO 3HG 2HG 25 TYR HD1 HD2 4.04 &rst iat= -1, -1, r1= 4.03, r2= 4.53, r3= 8.93, r4= 9.43, igr1= 353, 352, igr2= 370, 379, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 63 LYS H 4.43 &rst iat= -1, 990, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 64 HID H 4.05 &rst iat= -1, 1012, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 65 GLU HA 3.21 &rst iat= -1, 1031, r1= 3.10, r2= 3.60, r3= 3.60, r4= 4.10, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 63 LYS HA 3.29 &rst iat= -1, 992, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 59 TYR H 4.40 &rst iat= 921, -1, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44, igr1= 0, igr2= 938, 929, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 59 TYR HA 2.94 &rst iat= 923, -1, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, igr1= 0, igr2= 938, 929, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 60 GLN HA 3.67 &rst iat= -1, 944, r1= 3.62, r2= 4.12, r3= 4.12, r4= 4.62, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 60 GLN 2HG 3HG 3.72 &rst iat= -1, -1, r1= 3.68, r2= 4.18, r3= 8.58, r4= 9.08, igr1= 938, 929, igr2= 949, 950, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 65 GLU 2HG 3HG 2.97 &rst iat= -1, -1, r1= 2.83, r2= 3.33, r3= 7.73, r4= 8.23, igr1= 938, 929, igr2= 1036, 1037, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 65 GLU HB3 3.44 &rst iat= -1, 1034, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HD2 HD1 65 GLU HB2 4.06 &rst iat= -1, 1033, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 20 TRP HA 3.89 &rst iat= 285, -1, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 44 TYR HA 2.82 &rst iat= 686, -1, r1= 2.67, r2= 3.17, r3= 3.17, r4= 3.67, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 19 SER HB3 3.58 &rst iat= 277, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 47 LYS HE2 4.52 &rst iat= -1, 746, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, igr1= 692, 701, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 47 LYS HG3 4.48 &rst iat= -1, 741, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 692, 701, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 44 TYR HD1 HD2 3.60 &rst iat= -1, -1, r1= 3.82, r2= 4.32, r3= 8.72, r4= 9.22, igr1= 663, 661, 662, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HD1 HD2 77 ILE H 3.67 &rst iat= -1, 1211, r1= 3.62, r2= 4.12, r3= 4.12, r4= 4.62, igr1= 1199, 1207, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HD1 HD2 76 PHE HA 2.96 &rst iat= 1193, -1, r1= 2.82, r2= 3.32, r3= 3.32, r4= 3.82, igr1= 0, igr2= 1199, 1207, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 18 PHE HA 4.03 &rst iat= 254, -1, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, igr1= 0, igr2= 268, 260, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 43 HID HB3 3.85 &rst iat= -1, 672, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, igr1= 268, 260, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 69 ALA 1HB 2HB 3HB 3.59 &rst iat= -1, -1, r1= 3.81, r2= 4.31, r3= 8.71, r4= 9.21, igr1= 268, 260, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 45 VAL 3HG1 2HG1 1HG1 3.14 &rst iat= -1, -1, r1= 3.27, r2= 3.77, r3= 8.17, r4= 8.67, igr1= 268, 260, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 58 ILE 2HD1 1HD1 3HD1 4.02 &rst iat= -1, -1, r1= 4.33, r2= 4.83, r3= 9.23, r4= 9.73, igr1= 268, 260, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 18 PHE HD2 HD1 4.45 &rst iat= -1, -1, r1= 4.84, r2= 5.34, r3= 9.74, r4= 10.24, igr1= 134, 133, 135, igr2= 268, 260, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 18 PHE H 3.59 &rst iat= 252, -1, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, igr1= 0, igr2= 268, 260, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 71 PHE HD1 HD2 4.24 &rst iat= -1, -1, r1= 4.26, r2= 4.76, r3= 9.16, r4= 9.66, igr1= 268, 260, igr2= 1125, 1133, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 43 HID HB2 4.30 &rst iat= -1, 671, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, igr1= 268, 260, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 43 HID H 4.46 &rst iat= -1, 667, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 268, 260, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 2HB 3HB 18 PHE HE1 HE2 4.55 &rst iat= -1, -1, r1= 5.23, r2= 5.73, r3= 5.73, r4= 6.23, igr1= 107, 108, igr2= 262, 266, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 18 PHE HZ 4.06 &rst iat= -1, 264, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 268, 260, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HE1 HE2 71 PHE HD1 HD2 4.32 &rst iat= -1, -1, r1= 4.35, r2= 4.85, r3= 9.25, r4= 9.75, igr1= 262, 266, igr2= 1125, 1133, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 18 PHE HE1 HE2 3.57 &rst iat= -1, -1, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, igr1= 69, 70, 71, igr2= 262, 266, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 18 PHE HE1 HE2 3.85 &rst iat= -1, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 228, 227, 226, igr2= 262, 266, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 18 PHE HE1 HE2 3.62 &rst iat= -1, -1, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, igr1= 134, 133, 135, igr2= 262, 266, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE HA 71 PHE HZ 4.56 &rst iat= 904, 1129, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 ILE 3HG2 1HG2 2HG2 71 PHE HZ 3.74 &rst iat= -1, 1129, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, igr1= 910, 908, 909, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 71 PHE HZ 4.49 &rst iat= -1, 1129, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, igr1= 268, 260, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG1 2HG1 71 PHE HZ 3.62 &rst iat= -1, 1129, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, igr1= 913, 912, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HG12 18 PHE HZ 4.35 &rst iat= 73, 264, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 PHE HZ 78 GLY HA3 3.94 &rst iat= 1203, 1233, r1= 3.44, r2= 3.94, r3= 3.94, r4= 4.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET 2HB 3HB 18 PHE HZ 3.88 &rst iat= -1, 264, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, igr1= 107, 108, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 18 PHE HZ 4.41 &rst iat= -1, 264, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 18 PHE HZ 4.06 &rst iat= -1, 264, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, igr1= 228, 227, 226, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 18 PHE HZ 4.04 &rst iat= -1, 264, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, igr1= 134, 133, 135, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP HD1 21 VAL H 4.32 &rst iat= 291, 307, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HD1 45 VAL H 4.20 &rst iat= 291, 705, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HA 20 TRP HD1 2.90 &rst iat= 285, 291, r1= 2.40, r2= 2.90, r3= 2.90, r4= 3.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HD1 44 TYR HA 4.35 &rst iat= 291, 686, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP 2HB 3HB 20 TRP HD1 3.66 &rst iat= -1, 291, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, igr1= 287, 288, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP HD1 46 ASP HB2 3.51 &rst iat= 291, 725, r1= 3.01, r2= 3.51, r3= 3.51, r4= 4.01, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 20 TRP HD1 4.56 &rst iat= 291, -1, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 20 TRP HD1 2.82 &rst iat= 291, -1, r1= 2.89, r2= 3.39, r3= 3.39, r4= 3.89, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP HD1 46 ASP HB3 4.24 &rst iat= 291, 726, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HE2 HE1 19 SER HB3 3.51 &rst iat= 277, -1, r1= 3.44, r2= 3.94, r3= 3.94, r4= 4.44, igr1= 0, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HE2 HE1 19 SER HB2 3.44 &rst iat= 276, -1, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, igr1= 0, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 44 TYR HE2 HE1 4.28 &rst iat= -1, -1, r1= 5.27, r2= 5.77, r3= 5.77, r4= 6.27, igr1= 659, 657, 658, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 44 TYR HE2 HE1 3.05 &rst iat= -1, -1, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, igr1= 663, 661, 662, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HE1 HE2 25 TYR HA 4.47 &rst iat= 364, -1, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 0, igr2= 372, 377, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 24 PRO 3HG 2HG 25 TYR HE1 HE2 4.18 &rst iat= -1, -1, r1= 4.19, r2= 4.69, r3= 9.09, r4= 9.59, igr1= 353, 352, igr2= 372, 377, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU HB2 34 HID HD2 3.79 &rst iat= 504, 532, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR HE2 HE1 76 PHE HB2 3.98 &rst iat= -1, 1195, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 984, 979, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG1 2HG1 62 TYR HE2 HE1 4.41 &rst iat= -1, -1, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 913, 912, igr2= 984, 979, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 62 TYR HE2 HE1 3.04 &rst iat= -1, -1, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, igr1= 963, 964, 965, igr2= 984, 979, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG2 1HG2 2HG2 62 TYR HE2 HE1 3.67 &rst iat= -1, -1, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, igr1= 910, 908, 909, igr2= 984, 979, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HE1 HE2 65 GLU 2HG 3HG 3.14 &rst iat= -1, -1, r1= 3.02, r2= 3.52, r3= 7.92, r4= 8.42, igr1= 931, 936, igr2= 1036, 1037, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HE1 HE2 63 LYS 3HE 2HE 4.47 &rst iat= -1, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 931, 936, igr2= 1004, 1003, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HE1 HE2 65 GLU HB3 3.72 &rst iat= -1, 1034, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, igr1= 931, 936, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 37 THR HA 96 LEU CG 4.98 &rst iat= 572, 1482, r1= 4.48, r2= 4.98, r3= 9.38, r4= 9.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG HA 58 ILE H 4.00 &rst iat= 858, 902, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 ILE 3HG1 2HG1 55 ARG HA 4.50 &rst iat= 858, -1, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, igr1= 0, igr2= 913, 912, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 55 ARG HA 3.73 &rst iat= 858, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 0, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG HA 55 ARG HD3 5.12 &rst iat= 858, 867, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 34 HID H 4.49 &rst iat= 446, 519, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 34 HID HD2 4.94 &rst iat= 446, 532, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 31 LYS HA 4.65 &rst iat= 446, 461, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 30 GLU HG3 3.69 &rst iat= 446, 452, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 30 GLU HG2 3.44 &rst iat= 446, 451, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 33 LEU HB2 3.55 &rst iat= 446, 504, r1= 3.05, r2= 3.55, r3= 3.55, r4= 4.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 33 LEU HB3 4.33 &rst iat= 446, 505, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 33 LEU CG 4.78 &rst iat= 446, 506, r1= 4.28, r2= 4.78, r3= 9.18, r4= 9.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 30 GLU HA 4.88 &rst iat= -1, 446, r1= 5.36, r2= 5.86, r3= 5.86, r4= 6.36, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 17 VAL H 4.55 &rst iat= 236, -1, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 19 SER HB2 5.45 &rst iat= 276, -1, r1= 6.05, r2= 6.55, r3= 6.55, r4= 7.05, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 30 GLU HG2 3.94 &rst iat= 451, -1, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 42 VAL 3HG1 1HG1 2HG1 3.87 &rst iat= -1, -1, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 628, 629, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 42 VAL HA 3.35 &rst iat= 653, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 17 VAL HB 3.38 &rst iat= 240, -1, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 44 TYR HA 4.99 &rst iat= -1, 686, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 663, 661, 662, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 17 VAL H 5.04 &rst iat= 236, -1, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 19 SER HB2 3.72 &rst iat= 276, -1, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 17 VAL HB 3.75 &rst iat= 240, -1, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 42 VAL 3HG2 1HG2 2HG2 5.00 &rst iat= -1, -1, r1= 6.71, r2= 7.21, r3= 7.21, r4= 7.71, igr1= 248, 247, 246, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 42 VAL 3HG2 1HG2 2HG2 4.13 &rst iat= -1, -1, r1= 5.46, r2= 5.96, r3= 5.96, r4= 6.46, igr1= 633, 631, 632, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG1 2HG1 72 ILE HA 3.47 &rst iat= 1139, -1, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, igr1= 0, igr2= 1148, 1147, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 72 ILE HA 3.35 &rst iat= 1139, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, igr1= 0, igr2= 1145, 1144, 1143, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 VAL HA 71 PHE HB3 5.50 &rst iat= 206, 1122, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 2HG1 3HG1 15 VAL HA 4.63 &rst iat= 206, -1, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70, igr1= 0, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG1 2HG1 15 VAL HA 4.20 &rst iat= 206, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, igr1= 0, igr2= 1148, 1147, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 VAL HA 15 VAL CB 3.17 &rst iat= 206, 207, r1= 2.67, r2= 3.17, r3= 7.57, r4= 8.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 37 THR HA 38 LYS H 3.04 &rst iat= 572, 584, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 37 THR HA 37 THR HB 3.02 &rst iat= 572, 574, r1= 2.52, r2= 3.02, r3= 3.02, r4= 3.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL HA 43 HID H 2.88 &rst iat= 653, 667, r1= 2.38, r2= 2.88, r3= 2.88, r4= 3.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL H 42 VAL HA 3.56 &rst iat= 236, 653, r1= 3.06, r2= 3.56, r3= 3.56, r4= 4.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HA 42 VAL HA 4.92 &rst iat= 254, 653, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 42 VAL HA 3.43 &rst iat= 653, -1, r1= 3.62, r2= 4.12, r3= 4.12, r4= 4.62, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 42 VAL HA 5.02 &rst iat= -1, 653, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53, igr1= 248, 247, 246, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 8 SER 3HB 2HB 8 SER HA 2.81 &rst iat= 94, -1, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, igr1= 0, igr2= 97, 96, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 8 SER HA 11 LYS HB2 3.74 &rst iat= 94, 143, r1= 3.24, r2= 3.74, r3= 3.74, r4= 4.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 17 VAL HA 3.52 &rst iat= 238, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, igr1= 0, igr2= 244, 243, 242, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS HA 14 LYS HG3 3.36 &rst iat= 184, 190, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HA 15 VAL CB 5.21 &rst iat= 184, 207, r1= 4.71, r2= 5.21, r3= 9.61, r4= 10.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HA 14 LYS HG2 3.82 &rst iat= 184, 189, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL HA 70 ILE HA 3.43 &rst iat= 238, 1100, r1= 2.93, r2= 3.43, r3= 3.43, r4= 3.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 17 VAL HA 3.58 &rst iat= 238, -1, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, igr1= 0, igr2= 248, 247, 246, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 31 LYS HA 3.37 &rst iat= 461, -1, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, igr1= 0, igr2= 523, 524, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HG 2HG 31 LYS HA 3.60 &rst iat= 461, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, igr1= 0, igr2= 467, 466, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 THR HA 66 THR HB 3.00 &rst iat= 1046, 1048, r1= 2.50, r2= 3.00, r3= 3.00, r4= 3.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG HA 31 LYS HB3 3.70 &rst iat= 412, 464, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG HA 31 LYS H 4.04 &rst iat= 412, 459, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG HA 28 ARG HG3 3.56 &rst iat= 412, 418, r1= 3.06, r2= 3.56, r3= 3.56, r4= 4.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG HA 28 ARG HG2 3.95 &rst iat= 412, 417, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HG 2HG 28 ARG HA 5.06 &rst iat= 412, -1, r1= 5.18, r2= 5.68, r3= 5.68, r4= 6.18, igr1= 0, igr2= 467, 466, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 28 ARG HA 4.14 &rst iat= -1, 412, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 406, 405, 404, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU HA 87 ASP H 3.82 &rst iat= 1299, 1341, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU HA 86 LEU H 4.60 &rst iat= 1299, 1322, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU HA 87 ASP HB3 3.35 &rst iat= 1299, 1346, r1= 2.85, r2= 3.35, r3= 3.35, r4= 3.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU 3HG 2HG 84 GLU HA 3.36 &rst iat= 1299, -1, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU HA 84 GLU HB3 2.92 &rst iat= 1299, 1302, r1= 2.42, r2= 2.92, r3= 2.92, r4= 3.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU HG 84 GLU HA 4.31 &rst iat= 1285, 1299, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 84 GLU HA 4.14 &rst iat= -1, 1299, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 5 SER HA 5.49 &rst iat= 54, -1, r1= 6.09, r2= 6.59, r3= 6.59, r4= 7.09, igr1= 0, igr2= 87, 88, 86, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 GLU HA 61 ALA H 4.59 &rst iat= 889, 959, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU HA 57 GLU HG2 4.00 &rst iat= 889, 894, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 57 GLU HA 5.40 &rst iat= 889, -1, r1= 5.99, r2= 6.49, r3= 6.49, r4= 6.99, igr1= 0, igr2= 963, 964, 965, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 57 GLU HA 5.39 &rst iat= -1, 889, r1= 5.97, r2= 6.47, r3= 6.47, r4= 6.97, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 ARG 3HD 2HD 28 ARG HA 4.38 &rst iat= 412, -1, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, igr1= 0, igr2= 421, 420, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 34 HID HA 3.00 &rst iat= 521, -1, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, igr1= 0, igr2= 523, 524, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 34 HID HA 4.41 &rst iat= 521, -1, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 5 SER HA 6 ILE H 3.49 &rst iat= 54, 63, r1= 2.99, r2= 3.49, r3= 3.49, r4= 3.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 5 SER HA 4.44 &rst iat= 54, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU HA 55 ARG HD2 4.23 &rst iat= 807, 866, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU 2HB 3HB 52 GLU HA 2.86 &rst iat= 807, -1, r1= 2.71, r2= 3.21, r3= 3.21, r4= 3.71, igr1= 0, igr2= 809, 810, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU HA 52 GLU HG3 3.84 &rst iat= 807, 813, r1= 3.34, r2= 3.84, r3= 3.84, r4= 4.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG 3HB 2HB 52 GLU HA 3.37 &rst iat= 807, -1, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, igr1= 0, igr2= 861, 860, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU HA 55 ARG HG2 4.82 &rst iat= 807, 863, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 45 VAL H 3.36 &rst iat= 705, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 51 GLY HA2 5.23 &rst iat= -1, 800, r1= 5.78, r2= 6.28, r3= 6.28, r4= 6.78, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 55 ARG HD3 3.80 &rst iat= -1, 867, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 20 TRP HE1 3.87 &rst iat= 293, -1, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 44 TYR HA 4.60 &rst iat= 686, -1, r1= 5.02, r2= 5.52, r3= 5.52, r4= 6.02, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 18 PHE HB3 4.43 &rst iat= 257, -1, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 54 LEU HB2 5.09 &rst iat= -1, 841, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET HA 9 MET HG2 3.73 &rst iat= 105, 110, r1= 3.23, r2= 3.73, r3= 3.73, r4= 4.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HB3 88 LYS HA 4.76 &rst iat= 1346, 1355, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS HA 90 GLY H 4.25 &rst iat= 1355, 1390, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS 3HB 2HB 88 LYS HA 2.85 &rst iat= 1355, -1, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70, igr1= 0, igr2= 1358, 1357, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HD 2HD 88 LYS HA 4.05 &rst iat= 1355, -1, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, igr1= 0, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HG 2HG 88 LYS HA 3.68 &rst iat= 1355, -1, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, igr1= 0, igr2= 1361, 1360, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 55 ARG HG3 4.32 &rst iat= -1, 864, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 63 LYS H 5.28 &rst iat= -1, 990, r1= 5.84, r2= 6.34, r3= 6.34, r4= 6.84, igr1= 963, 964, 965, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 62 TYR HA 5.19 &rst iat= -1, 971, r1= 5.73, r2= 6.23, r3= 6.23, r4= 6.73, igr1= 963, 964, 965, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 58 ILE HA 4.31 &rst iat= 904, -1, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, igr1= 0, igr2= 963, 964, 965, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HB 3HB 61 ALA 1HB 2HB 3HB 4.39 &rst iat= -1, -1, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42, igr1= 946, 947, igr2= 963, 964, 965, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN HA 53 GLN HG2 3.52 &rst iat= 822, 827, r1= 3.02, r2= 3.52, r3= 3.52, r4= 4.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN 3HB 2HB 53 GLN HA 2.80 &rst iat= 822, -1, r1= 2.64, r2= 3.14, r3= 3.14, r4= 3.64, igr1= 0, igr2= 825, 824, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HA 60 GLN HA 5.09 &rst iat= 923, 944, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN HA 63 LYS HA 5.06 &rst iat= 944, 992, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN 2HG 3HG 60 GLN HA 3.50 &rst iat= 944, -1, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, igr1= 0, igr2= 949, 950, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HB 3HB 60 GLN HA 2.76 &rst iat= 944, -1, r1= 2.60, r2= 3.10, r3= 3.10, r4= 3.60, igr1= 0, igr2= 946, 947, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 35 ALA 1HB 3HB 2HB 36 ARG HA 4.72 &rst iat= -1, 548, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17, igr1= 540, 542, 541, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HG 2HG 35 ALA 1HB 3HB 2HB 3.39 &rst iat= -1, -1, r1= 3.57, r2= 4.07, r3= 8.47, r4= 8.97, igr1= 467, 466, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 29 ALA H 3.20 &rst iat= 434, -1, r1= 3.34, r2= 3.84, r3= 3.84, r4= 4.34, igr1= 0, igr2= 438, 440, 439, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 68 PRO HB2 4.99 &rst iat= -1, 1081, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 30 GLU HG3 4.91 &rst iat= -1, 452, r1= 5.40, r2= 5.90, r3= 5.90, r4= 6.40, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 68 PRO 3HG 2HG 3.90 &rst iat= -1, -1, r1= 4.18, r2= 4.68, r3= 9.08, r4= 9.58, igr1= 438, 440, 439, igr2= 1079, 1078, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 83 LEU 2HD2 3HD2 1HD2 3.66 &rst iat= -1, -1, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, igr1= 438, 440, 439, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 33 LEU HG 3.38 &rst iat= -1, 507, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 35 ALA 1HB 3HB 2HB 32 LEU HA 3.63 &rst iat= 483, -1, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, igr1= 0, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU HA 33 LEU HA 4.79 &rst iat= 483, 502, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HA 36 ARG H 4.13 &rst iat= 502, 546, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 33 LEU HA 4.25 &rst iat= -1, 502, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU HA 33 LEU CG 3.05 &rst iat= 502, 506, r1= 2.55, r2= 3.05, r3= 7.45, r4= 7.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HA 33 LEU HG 4.27 &rst iat= 502, 507, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 33 LEU HA 4.89 &rst iat= 502, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 35 ALA 1HB 3HB 2HB 4.23 &rst iat= -1, -1, r1= 5.20, r2= 5.70, r3= 5.70, r4= 6.20, igr1= 523, 524, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 35 ALA 1HB 3HB 2HB 5.18 &rst iat= -1, -1, r1= 6.97, r2= 7.47, r3= 7.47, r4= 7.97, igr1= 491, 492, 490, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 57 GLU HB2 4.35 &rst iat= -1, 891, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 6 ILE H 3.97 &rst iat= 63, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, igr1= 0, igr2= 69, 70, 71, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 54 LEU HA 4.26 &rst iat= -1, 839, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 9 MET 1HE 2HE 3HE 4.48 &rst iat= -1, -1, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96, igr1= 69, 70, 71, igr2= 114, 115, 116, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 6 ILE HG12 4.06 &rst iat= -1, 73, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 10 ILE 2HD1 1HD1 3HD1 4.58 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 69, 70, 71, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 93 ASP HA 96 LEU HG 5.06 &rst iat= 1440, 1483, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 11 LYS 2HE 3HE 5.35 &rst iat= -1, -1, r1= 6.71, r2= 7.21, r3= 7.21, r4= 7.71, igr1= 87, 88, 86, igr2= 152, 153, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 57 GLU HG3 4.94 &rst iat= -1, 895, r1= 5.43, r2= 5.93, r3= 5.93, r4= 6.43, igr1= 87, 88, 86, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 10 ILE 2HG1 3HG1 5.04 &rst iat= -1, -1, r1= 6.29, r2= 6.79, r3= 6.79, r4= 7.29, igr1= 87, 88, 86, igr2= 130, 131, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 7 ALA 2HB 3HB 1HB 5.50 &rst iat= -1, -1, r1= 7.43, r2= 7.93, r3= 7.93, r4= 8.43, igr1= 69, 70, 71, igr2= 87, 88, 86, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 10 ILE 1HG2 2HG2 3HG2 5.45 &rst iat= -1, -1, r1= 7.36, r2= 7.86, r3= 7.86, r4= 8.36, igr1= 87, 88, 86, igr2= 126, 127, 128, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER HA 20 TRP H 3.20 &rst iat= 274, 283, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 SER HA 68 PRO HB2 4.23 &rst iat= 274, 1081, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 19 SER HA 4.89 &rst iat= -1, 274, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 93 ASP HA 95 LEU H 5.03 &rst iat= 1440, 1457, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HA 96 LEU H 3.87 &rst iat= 1440, 1476, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HA 93 ASP HB3 3.00 &rst iat= 1440, 1443, r1= 2.50, r2= 3.00, r3= 3.00, r4= 3.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HA 96 LEU HB2 3.73 &rst iat= 1440, 1480, r1= 3.23, r2= 3.73, r3= 3.73, r4= 4.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HG 93 ASP HA 4.66 &rst iat= 1426, 1440, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU HA 57 GLU H 4.21 &rst iat= 839, 887, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU HA 57 GLU HG2 4.97 &rst iat= 839, 894, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 54 LEU HA 4.90 &rst iat= -1, 839, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HE2 HE1 76 PHE HA 4.70 &rst iat= 1193, -1, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, igr1= 0, igr2= 1205, 1201, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HA 77 ILE H 3.00 &rst iat= 1193, 1211, r1= 2.50, r2= 3.00, r3= 3.00, r4= 3.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 86 LEU HG 3.60 &rst iat= 1324, 1329, r1= 3.10, r2= 3.60, r3= 3.60, r4= 4.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 86 LEU HB3 2.94 &rst iat= 1324, 1327, r1= 2.44, r2= 2.94, r3= 2.94, r4= 3.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU HA 86 LEU HG 4.50 &rst iat= 1280, 1329, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU HA 83 LEU HG 3.91 &rst iat= 1280, 1285, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 83 LEU HA 4.98 &rst iat= 1280, -1, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU HA 92 LEU CG 3.56 &rst iat= 1280, 1425, r1= 3.06, r2= 3.56, r3= 7.96, r4= 8.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 91 LYS HB2 3.45 &rst iat= 1324, 1401, r1= 2.95, r2= 3.45, r3= 3.45, r4= 3.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 86 LEU CG 3.00 &rst iat= 1324, 1328, r1= 2.50, r2= 3.00, r3= 7.40, r4= 7.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 89 GLU H 4.18 &rst iat= 1324, 1375, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HA 92 LEU HG 3.76 &rst iat= 1421, 1426, r1= 3.26, r2= 3.76, r3= 3.76, r4= 4.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 92 LEU HA 3.05 &rst iat= 1328, 1421, r1= 2.55, r2= 3.05, r3= 7.45, r4= 7.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 84 GLU H 4.76 &rst iat= 1297, -1, r1= 5.22, r2= 5.72, r3= 5.72, r4= 6.22, igr1= 0, igr2= 1317, 1316, 1318, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 86 LEU H 3.55 &rst iat= -1, 1322, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, igr1= 1317, 1316, 1318, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 86 LEU HA 5.02 &rst iat= -1, 1324, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53, igr1= 1317, 1316, 1318, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 89 GLU HG3 4.72 &rst iat= -1, 1383, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17, igr1= 1317, 1316, 1318, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 86 LEU HG 4.35 &rst iat= -1, 1329, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 1317, 1316, 1318, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 86 LEU CG 5.09 &rst iat= -1, 1328, r1= 5.61, r2= 6.11, r3= 10.51, r4= 11.01, igr1= 1317, 1316, 1318, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 72 ILE H 5.28 &rst iat= 1137, -1, r1= 5.84, r2= 6.34, r3= 6.34, r4= 6.84, igr1= 0, igr2= 1145, 1144, 1143, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER H 44 TYR HA 3.93 &rst iat= 272, 686, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HA 45 VAL H 2.92 &rst iat= 686, 705, r1= 2.42, r2= 2.92, r3= 2.92, r4= 3.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HE2 HE1 44 TYR HA 4.57 &rst iat= 686, -1, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, igr1= 0, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 44 TYR HA 4.76 &rst iat= 686, -1, r1= 5.22, r2= 5.72, r3= 5.72, r4= 6.22, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 73 ASN HD21 4.45 &rst iat= -1, 1165, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 73 ASN HD22 4.70 &rst iat= -1, 1166, r1= 5.14, r2= 5.64, r3= 5.64, r4= 6.14, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 72 ILE 3HG2 2HG2 1HG2 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 195, 196, igr2= 1145, 1144, 1143, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 73 ASN HB2 4.09 &rst iat= -1, 1160, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 95 LEU HB2 4.30 &rst iat= -1, 1461, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 14 LYS HG3 4.66 &rst iat= 190, -1, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 0, igr2= 1145, 1144, 1143, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 72 ILE 3HG1 2HG1 3.51 &rst iat= -1, -1, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, igr1= 1145, 1144, 1143, igr2= 1148, 1147, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HA 19 SER H 2.97 &rst iat= 254, 272, r1= 2.47, r2= 2.97, r3= 2.97, r4= 3.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 18 PHE HA 5.34 &rst iat= 254, -1, r1= 5.91, r2= 6.41, r3= 6.41, r4= 6.91, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 82 ASP HA 85 ALA H 4.00 &rst iat= 1268, 1312, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 82 ASP HA 3.41 &rst iat= 1268, -1, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, igr1= 0, igr2= 1317, 1316, 1318, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 18 PHE HA 5.09 &rst iat= 254, -1, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HA 43 HID H 3.95 &rst iat= 254, 667, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HA 43 HID HB2 4.46 &rst iat= 254, 671, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HA 43 HID HB3 3.78 &rst iat= 254, 672, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 18 PHE HA 4.35 &rst iat= 254, -1, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE HA 41 THR H 2.88 &rst iat= 620, 637, r1= 2.38, r2= 2.88, r3= 2.88, r4= 3.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE HA 41 THR HB 4.75 &rst iat= 620, 641, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB3 40 ILE HA 4.67 &rst iat= 173, 620, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL HB 40 ILE HA 3.12 &rst iat= 208, 620, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 40 ILE HA 3.94 &rst iat= 207, 620, r1= 3.44, r2= 3.94, r3= 8.34, r4= 8.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 40 ILE HA 4.08 &rst iat= 620, -1, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 40 ILE HA 4.09 &rst iat= 620, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, igr1= 0, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 40 ILE HA 4.57 &rst iat= 620, -1, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HE1 HE2 65 GLU HA 5.35 &rst iat= -1, 1031, r1= 5.51, r2= 6.01, r3= 6.01, r4= 6.51, igr1= 931, 936, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 ASP HA 92 LEU H 3.60 &rst iat= 1343, 1419, r1= 3.10, r2= 3.60, r3= 3.60, r4= 4.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 92 LEU HB2 3.37 &rst iat= 1343, 1423, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 92 LEU CG 3.97 &rst iat= 1343, 1425, r1= 3.47, r2= 3.97, r3= 8.37, r4= 8.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 92 LEU HB3 3.34 &rst iat= 1343, 1424, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 65 GLU HA 4.06 &rst iat= -1, 1031, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 925, 926, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 65 GLU 2HG 3HG 65 GLU HA 3.50 &rst iat= 1031, -1, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, igr1= 0, igr2= 1036, 1037, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 MET 3HE 2HE 1HE 54 LEU HG 4.18 &rst iat= -1, 844, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 768, 767, 766, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 MET 3HE 2HE 1HE 54 LEU 1HD2 2HD2 3HD2 5.50 &rst iat= -1, -1, r1= 7.43, r2= 7.93, r3= 7.93, r4= 8.43, igr1= 768, 767, 766, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 MET 3HE 2HE 1HE 54 LEU 1HD1 2HD1 3HD1 5.50 &rst iat= -1, -1, r1= 7.43, r2= 7.93, r3= 7.93, r4= 8.43, igr1= 768, 767, 766, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 1HE 2HE 3HE 6 ILE HA 5.33 &rst iat= 65, -1, r1= 5.90, r2= 6.40, r3= 6.40, r4= 6.90, igr1= 0, igr2= 114, 115, 116, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 1HE 2HE 3HE 18 PHE HD2 HD1 5.02 &rst iat= -1, -1, r1= 5.53, r2= 6.03, r3= 10.43, r4= 10.93, igr1= 114, 115, 116, igr2= 268, 260, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 1HE 2HE 3HE 18 PHE HE1 HE2 5.06 &rst iat= -1, -1, r1= 6.32, r2= 6.82, r3= 6.82, r4= 7.32, igr1= 114, 115, 116, igr2= 262, 266, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 1HE 2HE 3HE 9 MET HG3 3.85 &rst iat= 111, -1, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12, igr1= 0, igr2= 114, 115, 116, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 1HE 2HE 3HE 9 MET HG2 4.15 &rst iat= 110, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 0, igr2= 114, 115, 116, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 1HE 2HE 3HE 6 ILE HB 3.98 &rst iat= 67, -1, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, igr1= 0, igr2= 114, 115, 116, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 GLU HA 52 GLU H 3.73 &rst iat= 785, 805, r1= 3.23, r2= 3.73, r3= 3.73, r4= 4.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU HA 95 LEU HG 3.71 &rst iat= 1459, 1464, r1= 3.21, r2= 3.71, r3= 3.71, r4= 4.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS 2HB 3HB 63 LYS HA 2.93 &rst iat= 992, -1, r1= 2.79, r2= 3.29, r3= 3.29, r4= 3.79, igr1= 0, igr2= 994, 995, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 63 LYS HA 63 LYS HG2 3.85 &rst iat= 992, 997, r1= 3.35, r2= 3.85, r3= 3.85, r4= 4.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR HE1 HE2 63 LYS HA 4.56 &rst iat= -1, 992, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 931, 936, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 63 LYS 3HD 2HD 63 LYS HA 3.81 &rst iat= 992, -1, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, igr1= 0, igr2= 1001, 1000, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 63 LYS HA 63 LYS HG3 4.06 &rst iat= 992, 998, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS HA 91 LYS HB3 2.98 &rst iat= 1399, 1402, r1= 2.48, r2= 2.98, r3= 2.98, r4= 3.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS 3HG 2HG 91 LYS HA 3.31 &rst iat= 1399, -1, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22, igr1= 0, igr2= 1405, 1404, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE HA 71 PHE HA 5.03 &rst iat= 1100, 1119, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU HA 89 GLU HG3 3.81 &rst iat= 1377, 1383, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU HA 89 GLU HG2 3.28 &rst iat= 1377, 1382, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU HA 89 GLU HB3 2.99 &rst iat= 1377, 1380, r1= 2.49, r2= 2.99, r3= 2.99, r4= 3.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HA 72 ILE H 2.93 &rst iat= 1119, 1137, r1= 2.43, r2= 2.93, r3= 2.93, r4= 3.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HA 76 PHE HA 3.53 &rst iat= 1119, 1193, r1= 3.03, r2= 3.53, r3= 3.53, r4= 4.03, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 71 PHE HA 5.08 &rst iat= -1, 1119, r1= 5.60, r2= 6.10, r3= 6.10, r4= 6.60, igr1= 1105, 1104, 1106, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 1HG2 2HG2 3HG2 71 PHE HA 4.63 &rst iat= -1, 1119, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 126, 127, 128, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 71 PHE HD1 HD2 71 PHE HA 4.68 &rst iat= 1119, -1, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, igr1= 0, igr2= 1125, 1133, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 64 HID HA 65 GLU HA 4.96 &rst iat= 1014, 1031, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS 3HD 2HD 11 LYS HA 3.78 &rst iat= 141, -1, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, igr1= 0, igr2= 150, 149, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE HA 11 LYS HA 4.80 &rst iat= 122, 141, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS HA 13 ASN H 4.64 &rst iat= 141, 168, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS 3HG 2HG 11 LYS HA 3.38 &rst iat= 141, -1, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, igr1= 0, igr2= 147, 146, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 70 ILE H 4.68 &rst iat= 1098, -1, r1= 5.12, r2= 5.62, r3= 5.62, r4= 6.12, igr1= 0, igr2= 1112, 1113, 1111, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 38 LYS HA 39 ASP H 3.48 &rst iat= 586, 606, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS 2HG 3HG 38 LYS HA 3.36 &rst iat= 586, -1, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, igr1= 0, igr2= 591, 592, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 ALA HA 88 LYS H 3.65 &rst iat= 1314, 1353, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA HA 86 LEU HA 4.87 &rst iat= 1314, 1324, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS 3HE 2HE 85 ALA HA 4.92 &rst iat= 1314, -1, r1= 5.02, r2= 5.52, r3= 5.52, r4= 6.02, igr1= 0, igr2= 1367, 1366, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HB 2HB 85 ALA HA 3.10 &rst iat= 1314, -1, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, igr1= 0, igr2= 1358, 1357, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA HA 10 ILE H 4.52 &rst iat= 84, 120, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE 2HG1 3HG1 7 ALA HA 3.55 &rst iat= 84, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, igr1= 0, igr2= 130, 131, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 7 ALA HA 4.96 &rst iat= 84, -1, r1= 5.46, r2= 5.96, r3= 5.96, r4= 6.46, igr1= 0, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 68 PRO HB2 5.05 &rst iat= 1081, -1, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 0, igr2= 1112, 1113, 1111, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 83 LEU HB2 3.40 &rst iat= -1, 1282, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, igr1= 1112, 1113, 1111, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 83 LEU 2HD2 3HD2 1HD2 3.60 &rst iat= -1, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 1112, 1113, 1111, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 70 ILE 2HD1 3HD1 1HD1 3.41 &rst iat= -1, -1, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, igr1= 1105, 1104, 1106, igr2= 1112, 1113, 1111, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU HB3 85 ALA HA 4.97 &rst iat= 1302, 1314, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA HA 32 LEU HB2 4.00 &rst iat= 436, 485, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 29 ALA HA 3.44 &rst iat= 436, -1, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HG13 7 ALA HA 4.33 &rst iat= 74, 84, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 41 THR H 4.46 &rst iat= -1, 637, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, igr1= 625, 626, 624, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 34 HID HD2 5.34 &rst iat= 532, -1, r1= 5.91, r2= 6.41, r3= 6.41, r4= 6.91, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 41 THR HA 5.02 &rst iat= -1, 639, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53, igr1= 625, 626, 624, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 15 VAL HB 4.48 &rst iat= 208, -1, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 33 LEU CG 3.93 &rst iat= 506, -1, r1= 4.22, r2= 4.72, r3= 9.12, r4= 9.62, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 40 ILE 2HG1 3HG1 3.72 &rst iat= -1, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 625, 626, 624, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 40 ILE 3HD1 1HD1 2HD1 3.53 &rst iat= -1, -1, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, igr1= 625, 626, 624, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS 2HD 3HD 47 LYS HA 3.40 &rst iat= 735, -1, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS HA 47 LYS HG2 3.44 &rst iat= 735, 740, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS HA 47 LYS HG3 3.98 &rst iat= 735, 741, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA HA 32 LEU HB3 3.86 &rst iat= 436, 486, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA HA 32 LEU H 3.98 &rst iat= 436, 481, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA HA 33 LEU HG 4.37 &rst iat= 436, 507, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 40 ILE H 5.30 &rst iat= 618, -1, r1= 5.86, r2= 6.36, r3= 6.36, r4= 6.86, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 15 VAL HB 4.48 &rst iat= 208, -1, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 33 LEU HB2 3.97 &rst iat= 504, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 33 LEU HB3 3.17 &rst iat= 505, -1, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 15 VAL CB 3.73 &rst iat= 207, -1, r1= 3.98, r2= 4.48, r3= 8.88, r4= 9.38, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 33 LEU CG 3.98 &rst iat= 506, -1, r1= 4.28, r2= 4.78, r3= 9.18, r4= 9.68, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 42 VAL 3HG1 1HG1 2HG1 3.60 &rst iat= -1, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 633, 631, 632, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG 2HG 3HG 36 ARG HA 4.19 &rst iat= 548, -1, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, igr1= 0, igr2= 553, 554, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG HA 92 LEU CG 4.81 &rst iat= 548, 1425, r1= 4.31, r2= 4.81, r3= 9.21, r4= 9.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 46 ASP HA 5.17 &rst iat= -1, 723, r1= 5.71, r2= 6.21, r3= 6.21, r4= 6.71, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS HG3 73 ASN HA 5.00 &rst iat= 190, 1158, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS 2HD 3HD 96 LEU HA 3.68 &rst iat= -1, 1478, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, igr1= 192, 193, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 LEU HA 96 LEU HG 3.70 &rst iat= 1478, 1483, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HA 73 ASN HA 3.98 &rst iat= 184, 1158, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 ASN HA 74 GLY HA2 5.04 &rst iat= 1158, 1172, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 73 ASN HA 4.76 &rst iat= -1, 1158, r1= 5.22, r2= 5.72, r3= 5.72, r4= 6.22, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 38 LYS HA 39 ASP HA 4.58 &rst iat= 586, 608, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 39 ASP HA 5.15 &rst iat= 207, 608, r1= 4.65, r2= 5.15, r3= 9.55, r4= 10.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 39 ASP HA 4.88 &rst iat= 608, -1, r1= 5.36, r2= 5.86, r3= 5.86, r4= 6.36, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 43 HID HA 4.95 &rst iat= 669, -1, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP HA 44 TYR HA 4.47 &rst iat= 285, 686, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HA 21 VAL H 3.00 &rst iat= 285, 307, r1= 2.50, r2= 3.00, r3= 3.00, r4= 3.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HA 45 VAL H 4.53 &rst iat= 285, 705, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HA 46 ASP HB2 4.45 &rst iat= 285, 725, r1= 3.95, r2= 4.45, r3= 4.45, r4= 4.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 20 TRP HA 4.94 &rst iat= 285, -1, r1= 5.43, r2= 5.93, r3= 5.93, r4= 6.43, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 39 ASP HA 40 ILE HA 4.59 &rst iat= 608, 620, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS HB3 39 ASP HA 4.75 &rst iat= 589, 608, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 HID HA 44 TYR HA 4.76 &rst iat= 669, 686, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 43 HID HA 5.08 &rst iat= -1, 669, r1= 5.60, r2= 6.10, r3= 6.10, r4= 6.60, igr1= 645, 644, 643, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 43 HID HA 4.79 &rst iat= -1, 669, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 663, 661, 662, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 38 LYS HB2 39 ASP HA 5.48 &rst iat= 588, 608, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN 2HB 3HB 61 ALA HA 4.42 &rst iat= -1, 961, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 946, 947, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 6 ILE H 5.38 &rst iat= 63, -1, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96, igr1= 0, igr2= 78, 76, 77, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 58 ILE H 4.98 &rst iat= -1, 902, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 18 PHE HE1 HE2 4.73 &rst iat= -1, -1, r1= 5.88, r2= 6.38, r3= 6.38, r4= 6.88, igr1= 78, 76, 77, igr2= 262, 266, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 18 PHE HZ 4.20 &rst iat= -1, 264, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 57 GLU HB3 4.12 &rst iat= -1, 892, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 6 ILE HB 3.54 &rst iat= 67, -1, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, igr1= 0, igr2= 78, 76, 77, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 54 LEU HB2 4.41 &rst iat= -1, 841, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 6 ILE 3HD1 1HD1 2HD1 3.66 &rst iat= -1, -1, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, igr1= 69, 70, 71, igr2= 78, 76, 77, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 54 LEU 1HD1 2HD1 3HD1 4.02 &rst iat= -1, -1, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30, igr1= 78, 76, 77, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 10 ILE 2HD1 1HD1 3HD1 4.91 &rst iat= -1, -1, r1= 6.58, r2= 7.08, r3= 7.08, r4= 7.58, igr1= 78, 76, 77, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 57 GLU HB2 4.61 &rst iat= -1, 891, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 35 ALA HA 4.41 &rst iat= -1, 538, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, igr1= 523, 524, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 1HD1 3HD1 2HD1 72 ILE H 5.33 &rst iat= 1137, -1, r1= 5.90, r2= 6.40, r3= 6.40, r4= 6.90, igr1= 0, igr2= 1150, 1152, 1151, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 1HD1 3HD1 2HD1 72 ILE HA 4.89 &rst iat= 1139, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 0, igr2= 1150, 1152, 1151, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 1HD1 3HD1 2HD1 95 LEU HB2 4.84 &rst iat= -1, 1461, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31, igr1= 1150, 1152, 1151, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 1HD1 3HD1 2HD1 96 LEU HG 5.21 &rst iat= -1, 1483, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 1150, 1152, 1151, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 1HD1 3HD1 2HD1 72 ILE HB 3.15 &rst iat= 1141, -1, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, igr1= 0, igr2= 1150, 1152, 1151, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 72 ILE 1HD1 3HD1 2HD1 3.12 &rst iat= -1, -1, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, igr1= 1145, 1144, 1143, igr2= 1150, 1152, 1151, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 58 ILE H 4.65 &rst iat= 902, -1, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 0, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HE1 HE2 58 ILE 2HD1 1HD1 3HD1 4.77 &rst iat= -1, -1, r1= 5.93, r2= 6.43, r3= 6.43, r4= 6.93, igr1= 262, 266, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 58 ILE HA 5.14 &rst iat= 904, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 58 ILE HB 3.88 &rst iat= 906, -1, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, igr1= 0, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 58 ILE 2HD1 1HD1 3HD1 4.81 &rst iat= -1, -1, r1= 6.44, r2= 6.94, r3= 6.94, r4= 7.44, igr1= 69, 70, 71, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG2 1HG2 2HG2 58 ILE 2HD1 1HD1 3HD1 3.95 &rst iat= -1, -1, r1= 5.20, r2= 5.70, r3= 5.70, r4= 6.20, igr1= 910, 908, 909, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 58 ILE 2HD1 1HD1 3HD1 4.15 &rst iat= -1, -1, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 78, 76, 77, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 ASN HA 76 PHE H 3.16 &rst iat= 1179, 1191, r1= 2.66, r2= 3.16, r3= 3.16, r4= 3.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ALA HA 70 ILE H 2.92 &rst iat= 1090, 1098, r1= 2.42, r2= 2.92, r3= 2.92, r4= 3.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 24 PRO 3HD 2HD 25 TYR H 4.66 &rst iat= -1, 362, r1= 4.73, r2= 5.23, r3= 5.23, r4= 5.73, igr1= 350, 349, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 13 ASN HA 14 LYS H 2.94 &rst iat= 170, 182, r1= 2.44, r2= 2.94, r3= 2.94, r4= 3.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HA 14 LYS HB2 4.42 &rst iat= 170, 186, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HA 15 VAL H 4.67 &rst iat= 170, 204, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 13 ASN HA 4.81 &rst iat= 170, -1, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 12 GLY H 13 ASN HA 5.37 &rst iat= 161, 170, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HB3 68 PRO HD3 4.29 &rst iat= 367, 1076, r1= 3.79, r2= 4.29, r3= 4.29, r4= 4.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HB2 68 PRO HD3 4.43 &rst iat= 366, 1076, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 68 PRO HD3 5.50 &rst iat= 1076, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1112, 1113, 1111, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 68 PRO HD3 5.27 &rst iat= -1, 1076, r1= 5.83, r2= 6.33, r3= 6.33, r4= 6.83, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HB3 68 PRO HD2 4.21 &rst iat= 367, 1075, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HB2 68 PRO HD2 4.60 &rst iat= 366, 1075, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 68 PRO HD2 5.38 &rst iat= -1, 1075, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 MET H 51 GLY HA3 4.75 &rst iat= 755, 801, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL HB 51 GLY HA3 3.45 &rst iat= 709, 801, r1= 2.95, r2= 3.45, r3= 3.45, r4= 3.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 51 GLY HA3 4.47 &rst iat= -1, 801, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 713, 712, 711, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 51 GLY HA3 4.66 &rst iat= 801, -1, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL HA 51 GLY HA2 4.03 &rst iat= 707, 800, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL HB 51 GLY HA2 3.36 &rst iat= 709, 800, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 GLY HA2 54 LEU HG 4.72 &rst iat= 800, 844, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 51 GLY HA2 4.03 &rst iat= -1, 800, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, igr1= 713, 712, 711, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 51 GLY HA2 3.97 &rst iat= 800, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 GLY HA2 54 LEU H 4.45 &rst iat= 800, 837, r1= 3.95, r2= 4.45, r3= 4.45, r4= 4.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 GLY 2HA 3HA 56 GLY H 2.90 &rst iat= 880, -1, r1= 2.76, r2= 3.26, r3= 3.26, r4= 3.76, igr1= 0, igr2= 882, 883, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 GLY 2HA 3HA 59 TYR 2HB 3HB 3.46 &rst iat= -1, -1, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, igr1= 882, 883, igr2= 925, 926, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 GLY 2HA 3HA 60 GLN 2HB 3HB 4.74 &rst iat= -1, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 882, 883, igr2= 946, 947, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG 3HB 2HB 56 GLY 2HA 3HA 4.39 &rst iat= -1, -1, r1= 5.03, r2= 5.53, r3= 5.53, r4= 6.03, igr1= 861, 860, igr2= 882, 883, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 GLY 2HA 3HA 59 TYR HD2 HD1 5.05 &rst iat= -1, -1, r1= 5.17, r2= 5.67, r3= 10.07, r4= 10.57, igr1= 882, 883, igr2= 938, 929, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 93 ASP HB2 94 GLY HA2 4.83 &rst iat= 1442, 1452, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 GLY HA2 96 LEU H 4.27 &rst iat= 1452, 1476, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 GLY 3HA 2HA 89 GLU HA 4.19 &rst iat= 1377, -1, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, igr1= 0, igr2= 1393, 1392, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 71 PHE HB3 74 GLY HA2 4.88 &rst iat= 1122, 1172, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS 3HG 2HG 74 GLY HA3 5.02 &rst iat= -1, 1173, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 147, 146, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 1HG2 2HG2 3HG2 74 GLY HA3 4.83 &rst iat= -1, 1173, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30, igr1= 126, 127, 128, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE HB 74 GLY HA3 4.55 &rst iat= 124, 1173, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE HB 74 GLY HA2 3.98 &rst iat= 124, 1172, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS 3HG 2HG 74 GLY HA2 4.82 &rst iat= -1, 1172, r1= 4.91, r2= 5.41, r3= 5.41, r4= 5.91, igr1= 147, 146, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 1HG2 2HG2 3HG2 74 GLY HA2 4.35 &rst iat= -1, 1172, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 126, 127, 128, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HG1 3HG1 74 GLY HA2 4.36 &rst iat= -1, 1172, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, igr1= 130, 131, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 ARG 3HB 2HB 28 ARG 3HD 2HD 3.67 &rst iat= -1, -1, r1= 3.62, r2= 4.12, r3= 8.52, r4= 9.02, igr1= 415, 414, igr2= 421, 420, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 ARG 3HD 2HD 25 TYR HA 4.35 &rst iat= 364, -1, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, igr1= 0, igr2= 421, 420, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 78 GLY HA2 79 GLY HA3 4.76 &rst iat= 1232, 1240, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLY HA3 79 GLY H 3.48 &rst iat= 1233, 1237, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 PHE HE2 HE1 78 GLY HA3 4.26 &rst iat= -1, 1233, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, igr1= 1205, 1201, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 55 ARG HD2 4.19 &rst iat= -1, 866, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP HE1 55 ARG HD2 5.02 &rst iat= 293, 866, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG 3HB 2HB 55 ARG HD2 3.60 &rst iat= -1, 866, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, igr1= 861, 860, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG H 55 ARG HD3 5.09 &rst iat= 856, 867, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HE1 55 ARG HD3 4.54 &rst iat= 293, 867, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU HA 55 ARG HD3 4.52 &rst iat= 807, 867, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG 3HB 2HB 55 ARG HD3 3.72 &rst iat= -1, 867, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, igr1= 861, 860, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 79 GLY HA2 4.39 &rst iat= -1, 1239, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77, igr1= 1112, 1113, 1111, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 79 GLY HA3 4.78 &rst iat= -1, 1240, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24, igr1= 1112, 1113, 1111, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL HB 55 ARG HD3 4.88 &rst iat= 709, 867, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU HA 86 LEU HB2 3.99 &rst iat= 1280, 1326, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HB2 92 LEU CG 3.40 &rst iat= 1326, 1425, r1= 2.90, r2= 3.40, r3= 7.80, r4= 8.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 95 LEU HB2 5.11 &rst iat= 1419, 1461, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HB3 92 LEU H 3.72 &rst iat= 1327, 1419, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HB3 87 ASP H 4.22 &rst iat= 1327, 1341, r1= 3.72, r2= 4.22, r3= 4.22, r4= 4.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HA 95 LEU HB2 3.87 &rst iat= 1421, 1461, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU HB2 96 LEU HG 4.77 &rst iat= 1461, 1483, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU HB2 95 LEU CG 3.35 &rst iat= 1461, 1463, r1= 2.85, r2= 3.35, r3= 7.75, r4= 8.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HA 95 LEU HB3 4.47 &rst iat= 1421, 1462, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU HB3 95 LEU CG 3.28 &rst iat= 1462, 1463, r1= 2.78, r2= 3.28, r3= 7.68, r4= 8.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE 1HD1 3HD1 2HD1 95 LEU HB3 4.56 &rst iat= -1, 1462, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, igr1= 1150, 1152, 1151, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU HB2 33 LEU CG 3.94 &rst iat= 504, 506, r1= 3.44, r2= 3.94, r3= 8.34, r4= 8.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU H 96 LEU HB3 3.93 &rst iat= 1476, 1481, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU HB3 96 LEU CG 3.61 &rst iat= 1481, 1482, r1= 3.11, r2= 3.61, r3= 8.01, r4= 8.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS 2HG 3HG 38 LYS 2HE 3HE 3.65 &rst iat= -1, -1, r1= 3.60, r2= 4.10, r3= 8.50, r4= 9.00, igr1= 591, 592, igr2= 597, 598, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 38 LYS 2HE 3HE 37 THR HA 4.84 &rst iat= 572, -1, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 0, igr2= 597, 598, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HE 2HE 91 LYS HA 4.67 &rst iat= 1399, -1, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, igr1= 0, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HE 2HE 89 GLU HG2 5.44 &rst iat= 1382, -1, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61, igr1= 0, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HE 2HE 89 GLU HB3 4.06 &rst iat= 1380, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 0, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 LEU HB2 96 LEU CG 3.50 &rst iat= 1480, 1482, r1= 3.00, r2= 3.50, r3= 7.90, r4= 8.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HG 2HG 32 LEU HB2 4.96 &rst iat= -1, 485, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 467, 466, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 VAL CB 96 LEU HB3 5.10 &rst iat= 207, 1481, r1= 4.60, r2= 5.10, r3= 9.50, r4= 10.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE HA 71 PHE HB2 4.91 &rst iat= 122, 1121, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL HB 71 PHE HB2 3.51 &rst iat= 224, 1121, r1= 3.01, r2= 3.51, r3= 3.51, r4= 4.01, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 71 PHE HB2 5.11 &rst iat= -1, 1121, r1= 5.64, r2= 6.14, r3= 6.14, r4= 6.64, igr1= 230, 232, 231, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 1HG2 2HG2 3HG2 71 PHE HB2 5.25 &rst iat= -1, 1121, r1= 5.80, r2= 6.30, r3= 6.30, r4= 6.80, igr1= 126, 127, 128, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 71 PHE HB2 4.70 &rst iat= -1, 1121, r1= 5.14, r2= 5.64, r3= 5.64, r4= 6.14, igr1= 134, 133, 135, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HD 2HD 31 LYS 3HE 2HE 2.87 &rst iat= -1, -1, r1= 2.72, r2= 3.22, r3= 7.62, r4= 8.12, igr1= 470, 469, igr2= 473, 472, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HG 2HG 31 LYS 3HE 2HE 3.39 &rst iat= -1, -1, r1= 3.31, r2= 3.81, r3= 8.21, r4= 8.71, igr1= 467, 466, igr2= 473, 472, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 31 LYS 3HE 2HE 3.70 &rst iat= -1, -1, r1= 4.49, r2= 4.99, r3= 4.99, r4= 5.49, igr1= 406, 405, 404, igr2= 473, 472, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HE 2HE 86 LEU HB3 4.60 &rst iat= 1327, -1, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, igr1= 0, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 87 ASP HB3 4.71 &rst iat= -1, 1346, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 71 PHE H 71 PHE HB3 4.08 &rst iat= 1117, 1122, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL HB 71 PHE HB3 3.95 &rst iat= 224, 1122, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 71 PHE HB3 5.33 &rst iat= -1, 1122, r1= 5.90, r2= 6.40, r3= 6.40, r4= 6.90, igr1= 230, 232, 231, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 71 PHE HB3 5.49 &rst iat= -1, 1122, r1= 6.09, r2= 6.59, r3= 6.59, r4= 7.09, igr1= 228, 227, 226, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 71 PHE HB3 4.56 &rst iat= -1, 1122, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, igr1= 134, 133, 135, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 LEU HB2 87 ASP HB2 4.85 &rst iat= 1326, 1345, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HB2 92 LEU HB2 4.38 &rst iat= 1345, 1423, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HB2 88 LYS H 3.83 &rst iat= 1345, 1353, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU HA 87 ASP HB2 3.87 &rst iat= 1299, 1345, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HB2 92 LEU HB3 4.67 &rst iat= 1345, 1424, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 87 ASP HB2 4.52 &rst iat= -1, 1345, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 ASP HB2 92 LEU CG 3.51 &rst iat= 1345, 1425, r1= 3.01, r2= 3.51, r3= 7.91, r4= 8.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU 3HG 2HG 83 LEU HB3 5.04 &rst iat= 1283, -1, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 83 LEU HB3 5.05 &rst iat= -1, 1283, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 83 LEU HB3 3.70 &rst iat= 1283, -1, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 83 LEU HB3 4.29 &rst iat= -1, 1283, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, igr1= 1112, 1113, 1111, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU HB3 33 LEU H 4.04 &rst iat= 486, 500, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 32 LEU HB3 4.50 &rst iat= 486, -1, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HE 2HE 32 LEU HB2 3.79 &rst iat= -1, 485, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, igr1= 473, 472, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU HB2 84 GLU H 4.22 &rst iat= 1282, 1297, r1= 3.72, r2= 4.22, r3= 4.22, r4= 4.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 83 LEU HB2 3.92 &rst iat= 1282, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS 2HE 3HE 8 SER HA 4.32 &rst iat= 94, -1, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, igr1= 0, igr2= 152, 153, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS HB3 47 LYS HE2 5.01 &rst iat= 738, 746, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HE 2HE 32 LEU 2HD2 3HD2 1HD2 4.16 &rst iat= -1, -1, r1= 5.11, r2= 5.61, r3= 5.61, r4= 6.11, igr1= 473, 472, igr2= 495, 496, 494, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS HA 47 LYS HE2 4.92 &rst iat= 735, 746, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS HB3 47 LYS HE3 4.78 &rst iat= 738, 747, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HB3 92 LEU CG 3.90 &rst iat= 1346, 1425, r1= 3.40, r2= 3.90, r3= 8.30, r4= 8.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 36 ARG 2HD 3HD 36 ARG HB2 3.67 &rst iat= 550, -1, r1= 3.62, r2= 4.12, r3= 4.12, r4= 4.62, igr1= 0, igr2= 556, 557, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG 2HD 3HD 36 ARG HA 3.01 &rst iat= 548, -1, r1= 2.88, r2= 3.38, r3= 3.38, r4= 3.88, igr1= 0, igr2= 556, 557, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG 2HD 3HD 92 LEU CG 3.61 &rst iat= -1, 1425, r1= 3.55, r2= 4.05, r3= 8.45, r4= 8.95, igr1= 556, 557, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE HB 41 THR H 4.55 &rst iat= 622, 637, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 40 ILE HB 3.81 &rst iat= 207, 622, r1= 3.31, r2= 3.81, r3= 8.21, r4= 8.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 40 ILE HB 3.80 &rst iat= 622, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 39 ASP HB2 4.46 &rst iat= -1, 610, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 195, 196, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 14 LYS H 4.98 &rst iat= 182, -1, r1= 5.09, r2= 5.59, r3= 5.59, r4= 6.09, igr1= 0, igr2= 195, 196, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 96 LEU HA 4.04 &rst iat= -1, 1478, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, igr1= 195, 196, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 14 LYS HA 4.75 &rst iat= 184, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, igr1= 0, igr2= 195, 196, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 39 ASP HB3 4.37 &rst iat= -1, 611, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, igr1= 195, 196, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 14 LYS HB3 3.93 &rst iat= 187, -1, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, igr1= 0, igr2= 195, 196, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 15 VAL CB 4.53 &rst iat= -1, 207, r1= 4.58, r2= 5.08, r3= 9.48, r4= 9.98, igr1= 195, 196, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 79 GLY H 82 ASP HB3 3.91 &rst iat= 1237, 1271, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 82 ASP HB3 4.95 &rst iat= 1271, -1, r1= 5.44, r2= 5.94, r3= 5.94, r4= 6.44, igr1= 0, igr2= 1317, 1316, 1318, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 73 ASN HD22 4.95 &rst iat= -1, 1166, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 195, 196, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 14 LYS HB2 3.36 &rst iat= 186, -1, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, igr1= 0, igr2= 195, 196, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS H 92 LEU HB3 4.91 &rst iat= 1397, 1424, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HB3 92 LEU CG 3.49 &rst iat= 1424, 1425, r1= 2.99, r2= 3.49, r3= 7.89, r4= 8.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS H 92 LEU HB2 4.92 &rst iat= 1397, 1423, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HB2 92 LEU HB2 4.03 &rst iat= 1326, 1423, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HG2 39 ASP HB2 5.11 &rst iat= 189, 610, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 39 ASP HB2 5.42 &rst iat= 207, 610, r1= 4.92, r2= 5.42, r3= 9.82, r4= 10.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP H 39 ASP HB3 3.62 &rst iat= 606, 611, r1= 3.12, r2= 3.62, r3= 3.62, r4= 4.12, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP HB3 40 ILE HA 5.50 &rst iat= 611, 620, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HB3 39 ASP HB3 3.63 &rst iat= 187, 611, r1= 3.13, r2= 3.63, r3= 3.63, r4= 4.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HB2 39 ASP HB3 4.04 &rst iat= 186, 611, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE HB 73 ASN HB2 5.01 &rst iat= 1141, 1160, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 13 ASN HB3 5.15 &rst iat= 173, -1, r1= 5.68, r2= 6.18, r3= 6.18, r4= 6.68, igr1= 0, igr2= 645, 644, 643, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 13 ASN HB3 41 THR HB 4.29 &rst iat= 173, 641, r1= 3.79, r2= 4.29, r3= 4.29, r4= 4.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB2 41 THR H 4.73 &rst iat= 172, 637, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 13 ASN HB2 5.10 &rst iat= 172, -1, r1= 5.62, r2= 6.12, r3= 6.12, r4= 6.62, igr1= 0, igr2= 645, 644, 643, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 13 ASN HB2 41 THR HB 4.18 &rst iat= 172, 641, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 13 ASN HB2 3.86 &rst iat= 172, -1, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 54 LEU HB3 4.54 &rst iat= -1, 842, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95, igr1= 713, 712, 711, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU HB3 55 ARG H 3.97 &rst iat= 842, 856, r1= 3.47, r2= 3.97, r3= 3.97, r4= 4.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU H 54 LEU HB3 3.63 &rst iat= 837, 842, r1= 3.13, r2= 3.63, r3= 3.63, r4= 4.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 GLY HA2 54 LEU HB3 4.31 &rst iat= 800, 842, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 54 LEU HB3 3.81 &rst iat= -1, 842, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 54 LEU HB2 5.11 &rst iat= -1, 841, r1= 5.64, r2= 6.14, r3= 6.14, r4= 6.64, igr1= 713, 712, 711, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 GLY HA2 54 LEU HB2 4.83 &rst iat= 800, 841, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 54 LEU HB2 3.76 &rst iat= 841, -1, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 54 LEU HB2 4.17 &rst iat= 841, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE HB 71 PHE HA 5.23 &rst iat= 1102, 1119, r1= 4.73, r2= 5.23, r3= 5.23, r4= 5.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 70 ILE HB 5.37 &rst iat= -1, 1102, r1= 5.95, r2= 6.45, r3= 6.45, r4= 6.95, igr1= 248, 247, 246, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 70 ILE HB 3.26 &rst iat= 1102, -1, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, igr1= 0, igr2= 1112, 1113, 1111, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 ASN HB2 75 ASN HD22 3.78 &rst iat= 1181, 1187, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN HB2 76 PHE H 4.74 &rst iat= 1181, 1191, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN HB3 75 ASN HD22 3.91 &rst iat= 1182, 1187, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE HB 75 ASN HB3 4.91 &rst iat= 1141, 1182, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE HB 77 ILE H 4.97 &rst iat= 1102, 1211, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 18 PHE HB2 5.21 &rst iat= 256, -1, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 18 PHE HB2 4.49 &rst iat= 256, -1, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 18 PHE HB2 4.60 &rst iat= 256, -1, r1= 5.02, r2= 5.52, r3= 5.52, r4= 6.02, igr1= 0, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 18 PHE HB3 4.81 &rst iat= 257, -1, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28, igr1= 0, igr2= 916, 915, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE H 18 PHE HB3 4.04 &rst iat= 252, 257, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HB2 19 SER H 5.03 &rst iat= 256, 272, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL HA 18 PHE HB2 4.98 &rst iat= 238, 256, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR HE2 HE1 76 PHE HB3 4.99 &rst iat= -1, 1196, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 984, 979, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 64 HID 2HB 3HB 62 TYR HB2 4.42 &rst iat= 973, -1, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 0, igr2= 1016, 1017, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HA 62 TYR HB2 5.50 &rst iat= 923, 973, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HG3 33 LEU CG 5.45 &rst iat= 452, 506, r1= 4.95, r2= 5.45, r3= 9.85, r4= 10.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS HA 30 GLU HG3 4.82 &rst iat= 385, 452, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 30 GLU HG3 4.52 &rst iat= 452, -1, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 30 GLU HG3 5.14 &rst iat= 452, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 30 GLU HG2 4.74 &rst iat= -1, 451, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU HG2 33 LEU CG 5.40 &rst iat= 451, 506, r1= 4.90, r2= 5.40, r3= 9.80, r4= 10.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 30 GLU HG2 4.78 &rst iat= 451, -1, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG HA 58 ILE HB 3.74 &rst iat= 858, 906, r1= 3.24, r2= 3.74, r3= 3.74, r4= 4.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 60 GLN HA 4.81 &rst iat= -1, 944, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 925, 926, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU 3HG 2HG 83 LEU H 5.06 &rst iat= 1278, -1, r1= 5.18, r2= 5.68, r3= 5.68, r4= 6.18, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA HA 10 ILE HB 4.81 &rst iat= 84, 124, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE HB 11 LYS H 4.71 &rst iat= 124, 139, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 10 ILE HB 3.54 &rst iat= 124, -1, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, igr1= 0, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU 3HG 2HG 83 LEU HG 5.03 &rst iat= 1285, -1, r1= 5.15, r2= 5.65, r3= 5.65, r4= 6.15, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU 3HG 2HG 84 GLU HB3 2.51 &rst iat= 1302, -1, r1= 2.32, r2= 2.82, r3= 2.82, r4= 3.32, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 84 GLU 3HG 2HG 5.28 &rst iat= -1, -1, r1= 5.84, r2= 6.34, r3= 10.74, r4= 11.24, igr1= 1292, 1293, 1291, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU 3HG 2HG 83 LEU HB2 5.17 &rst iat= 1282, -1, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 ASN HB3 73 ASN HD21 4.03 &rst iat= 1161, 1165, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 73 ASN HB3 4.74 &rst iat= -1, 1161, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 ASN HB2 75 ASN H 4.79 &rst iat= 1160, 1177, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 ASN HB2 75 ASN HD22 4.75 &rst iat= 1160, 1187, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 ASN HB2 73 ASN HD21 3.38 &rst iat= 1160, 1165, r1= 2.88, r2= 3.38, r3= 3.38, r4= 3.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HB 18 PHE HZ 4.95 &rst iat= 67, 264, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE H 6 ILE HB 3.96 &rst iat= 63, 67, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 6 ILE HB 4.49 &rst iat= 67, -1, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, igr1= 0, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 65 GLU 2HG 3HG 64 HID HA 4.89 &rst iat= 1014, -1, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 0, igr2= 1036, 1037, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HB 54 LEU HB3 4.27 &rst iat= 67, 842, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 57 GLU HG2 5.50 &rst iat= -1, 894, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 57 GLU HG2 5.50 &rst iat= -1, 894, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 846, 847, 848, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU HA 52 GLU HG2 4.05 &rst iat= 807, 812, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU H 52 GLU HG2 4.15 &rst iat= 805, 812, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU 2HB 3HB 52 GLU HG2 2.96 &rst iat= -1, 812, r1= 2.82, r2= 3.32, r3= 3.32, r4= 3.82, igr1= 809, 810, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 GLU H 89 GLU HG2 4.02 &rst iat= 1375, 1382, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU H 52 GLU HG3 3.98 &rst iat= 805, 813, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU HA 57 GLU HG3 3.60 &rst iat= 889, 895, r1= 3.10, r2= 3.60, r3= 3.60, r4= 4.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA HA 89 GLU HG3 5.05 &rst iat= 1314, 1383, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 89 GLU HG3 4.97 &rst iat= 1324, 1383, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 89 GLU HG2 5.12 &rst iat= 1324, 1382, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 GLU 2HG 3HG 50 GLU HA 3.97 &rst iat= 785, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 0, igr2= 790, 791, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 GLU 2HG 3HG 50 GLU HB3 2.42 &rst iat= 788, -1, r1= 2.22, r2= 2.72, r3= 2.72, r4= 3.22, igr1= 0, igr2= 790, 791, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 GLU 2HG 3HG 54 LEU 1HD2 2HD2 3HD2 4.72 &rst iat= -1, -1, r1= 5.17, r2= 5.67, r3= 10.07, r4= 10.57, igr1= 790, 791, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 GLU 2HG 3HG 54 LEU 1HD1 2HD1 3HD1 5.11 &rst iat= -1, -1, r1= 5.64, r2= 6.14, r3= 10.54, r4= 11.04, igr1= 790, 791, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 SER 2HB 3HB 50 GLU 2HG 3HG 5.01 &rst iat= -1, -1, r1= 5.12, r2= 5.62, r3= 10.02, r4= 10.52, igr1= 776, 777, igr2= 790, 791, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HB3 45 VAL H 4.75 &rst iat= 689, 705, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB3 47 LYS HB2 4.31 &rst iat= 689, 737, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB3 47 LYS HG3 4.38 &rst iat= 689, 741, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB2 47 LYS HB3 4.73 &rst iat= 688, 738, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB2 47 LYS HG3 4.72 &rst iat= 688, 741, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB2 47 LYS HB2 4.10 &rst iat= 688, 737, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS 2HD 3HD 44 TYR HB2 4.93 &rst iat= 688, -1, r1= 5.03, r2= 5.53, r3= 5.53, r4= 6.03, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HB2 47 LYS HG2 4.81 &rst iat= 688, 740, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL HB 18 PHE H 5.14 &rst iat= 240, 252, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 16 VAL HB 4.81 &rst iat= -1, 224, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28, igr1= 134, 133, 135, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 2HB 3HB 10 ILE 2HD1 1HD1 3HD1 5.46 &rst iat= -1, -1, r1= 6.86, r2= 7.36, r3= 7.36, r4= 7.86, igr1= 107, 108, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 2HB 3HB 6 ILE HA 4.00 &rst iat= 65, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, igr1= 0, igr2= 107, 108, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 LEU HB3 91 LYS HB2 4.27 &rst iat= 1327, 1401, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS HA 68 PRO HB3 4.54 &rst iat= 385, 1082, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 PRO HB3 69 ALA H 3.95 &rst iat= 1082, 1088, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 68 PRO HB3 5.40 &rst iat= -1, 1082, r1= 5.99, r2= 6.49, r3= 6.49, r4= 6.99, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HG 3HG 57 GLU HA 4.30 &rst iat= 889, -1, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, igr1= 0, igr2= 949, 950, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HG 3HG 59 TYR H 4.89 &rst iat= 921, -1, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 0, igr2= 949, 950, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN 3HB 2HB 53 GLN HG2 2.68 &rst iat= -1, 827, r1= 2.51, r2= 3.01, r3= 3.01, r4= 3.51, igr1= 825, 824, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN HG3 54 LEU H 5.05 &rst iat= 828, 837, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN H 53 GLN HG3 4.61 &rst iat= 820, 828, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN 3HB 2HB 53 GLN HG3 2.81 &rst iat= -1, 828, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, igr1= 825, 824, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN HA 53 GLN HG3 4.02 &rst iat= 822, 828, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS 2HE 3HE 38 LYS HB2 5.18 &rst iat= 588, -1, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31, igr1= 0, igr2= 597, 598, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HE2 HE1 42 VAL HB 4.99 &rst iat= 655, -1, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 0, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET H 9 MET HG3 4.19 &rst iat= 103, 111, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HA 9 MET HG3 4.68 &rst iat= 65, 111, r1= 4.18, r2= 4.68, r3= 4.68, r4= 5.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL HB 40 ILE HB 4.09 &rst iat= 208, 622, r1= 3.59, r2= 4.09, r3= 4.09, r4= 4.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HD 2HD 31 LYS HB2 4.00 &rst iat= 463, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, igr1= 0, igr2= 470, 469, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS HB2 32 LEU H 3.91 &rst iat= 463, 481, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HE 2HE 31 LYS HB3 4.90 &rst iat= 464, -1, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, igr1= 0, igr2= 473, 472, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS HB3 32 LEU H 3.58 &rst iat= 464, 481, r1= 3.08, r2= 3.58, r3= 3.58, r4= 4.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 36 ARG 2HD 3HD 36 ARG HB3 3.87 &rst iat= 551, -1, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84, igr1= 0, igr2= 556, 557, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU HA 36 ARG HB2 4.38 &rst iat= 502, 550, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 36 ARG HB2 4.77 &rst iat= -1, 550, r1= 5.23, r2= 5.73, r3= 5.73, r4= 6.23, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG HB2 92 LEU CG 3.91 &rst iat= 550, 1425, r1= 3.41, r2= 3.91, r3= 8.31, r4= 8.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 65 GLU 2HG 3HG 65 GLU HB3 2.73 &rst iat= 1034, -1, r1= 2.56, r2= 3.06, r3= 3.06, r4= 3.56, igr1= 0, igr2= 1036, 1037, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG HB3 92 LEU CG 3.25 &rst iat= 551, 1425, r1= 2.75, r2= 3.25, r3= 7.65, r4= 8.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 24 PRO HB3 25 TYR H 4.57 &rst iat= 356, 362, r1= 4.07, r2= 4.57, r3= 4.57, r4= 5.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS 3HB 2HB 89 GLU H 3.86 &rst iat= -1, 1375, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, igr1= 1358, 1357, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HB 2HB 88 LYS 3HE 2HE 4.52 &rst iat= -1, -1, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19, igr1= 1358, 1357, igr2= 1367, 1366, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS 3HD 2HD 11 LYS HB2 3.37 &rst iat= 143, -1, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, igr1= 0, igr2= 150, 149, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 HID HB2 44 TYR H 4.70 &rst iat= 671, 684, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 43 HID HB2 4.59 &rst iat= 671, -1, r1= 5.01, r2= 5.51, r3= 5.51, r4= 6.01, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 43 HID HB3 4.97 &rst iat= 672, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 43 HID HB3 5.37 &rst iat= -1, 672, r1= 5.95, r2= 6.45, r3= 6.45, r4= 6.95, igr1= 645, 644, 643, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS HB3 15 VAL CB 4.35 &rst iat= 187, 207, r1= 3.85, r2= 4.35, r3= 8.75, r4= 9.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HB2 15 VAL CB 5.15 &rst iat= 186, 207, r1= 4.65, r2= 5.15, r3= 9.55, r4= 10.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 45 VAL HB 5.39 &rst iat= 709, -1, r1= 5.97, r2= 6.47, r3= 6.47, r4= 6.97, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 28 ARG 3HB 2HB 5.35 &rst iat= -1, -1, r1= 6.71, r2= 7.21, r3= 7.21, r4= 7.71, igr1= 406, 405, 404, igr2= 415, 414, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 ARG 3HB 2HB 29 ALA H 3.83 &rst iat= -1, 434, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, igr1= 415, 414, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 ARG 3HB 2HB 28 ARG H 3.25 &rst iat= 410, -1, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, igr1= 0, igr2= 415, 414, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 GLU HB3 90 GLY H 4.84 &rst iat= 1380, 1390, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HA 89 GLU HB3 4.50 &rst iat= 1324, 1380, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS 3HD 2HD 89 GLU HB3 4.57 &rst iat= 1380, -1, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, igr1= 0, igr2= 1408, 1407, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HE 2HE 89 GLU HB2 4.71 &rst iat= 1379, -1, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, igr1= 0, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 GLU HB2 91 LYS H 4.81 &rst iat= 1379, 1397, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG 3HB 2HB 29 ALA 1HB 3HB 2HB 4.78 &rst iat= -1, -1, r1= 5.94, r2= 6.44, r3= 6.44, r4= 6.94, igr1= 415, 414, igr2= 438, 440, 439, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 40 ILE 2HG2 3HG2 1HG2 5.15 &rst iat= -1, -1, r1= 6.44, r2= 6.94, r3= 6.94, r4= 7.44, igr1= 523, 524, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 40 ILE 3HD1 1HD1 2HD1 5.31 &rst iat= -1, -1, r1= 6.66, r2= 7.16, r3= 7.16, r4= 7.66, igr1= 523, 524, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID 2HB 3HB 34 HID HD2 3.87 &rst iat= -1, 532, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84, igr1= 523, 524, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HG12 57 GLU HB2 4.55 &rst iat= 73, 891, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 57 GLU HB3 5.43 &rst iat= -1, 892, r1= 6.02, r2= 6.52, r3= 6.52, r4= 7.02, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 84 GLU HB2 5.50 &rst iat= -1, 1301, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 495, 496, 494, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 19 SER HB3 5.16 &rst iat= -1, 277, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER HB3 26 CYS HA 4.98 &rst iat= 277, 385, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 SER HB3 26 CYS HB3 4.00 &rst iat= 277, 388, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 19 SER HB3 4.17 &rst iat= 277, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER HB2 20 TRP H 4.18 &rst iat= 276, 283, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HA 19 SER HB2 5.50 &rst iat= 254, 276, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HB 3HB 42 VAL 3HG1 1HG1 2HG1 5.01 &rst iat= -1, -1, r1= 6.25, r2= 6.75, r3= 6.75, r4= 7.25, igr1= 448, 449, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU 2HB 3HB 34 HID HD2 4.48 &rst iat= -1, 532, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 448, 449, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU H 84 GLU HB3 3.65 &rst iat= 1297, 1302, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU HB3 85 ALA H 4.05 &rst iat= 1302, 1312, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU H 84 GLU HB2 3.78 &rst iat= 1297, 1301, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 55 ARG 3HB 2HB 5.06 &rst iat= -1, -1, r1= 6.32, r2= 6.82, r3= 6.82, r4= 7.32, igr1= 717, 716, 715, igr2= 861, 860, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER HB2 26 CYS HB3 5.19 &rst iat= 276, 388, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS 2HD 3HD 14 LYS HB3 3.47 &rst iat= 187, -1, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, igr1= 0, igr2= 192, 193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HD 3HD 14 LYS H 4.98 &rst iat= 182, -1, r1= 5.09, r2= 5.59, r3= 5.59, r4= 6.09, igr1= 0, igr2= 192, 193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HD 2HD 31 LYS H 4.54 &rst iat= 459, -1, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60, igr1= 0, igr2= 470, 469, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HD 3HD 14 LYS HA 5.19 &rst iat= 184, -1, r1= 5.33, r2= 5.83, r3= 5.83, r4= 6.33, igr1= 0, igr2= 192, 193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HD 3HD 39 ASP HB3 5.13 &rst iat= -1, 611, r1= 5.26, r2= 5.76, r3= 5.76, r4= 6.26, igr1= 192, 193, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HD 3HD 15 VAL CB 4.80 &rst iat= -1, 207, r1= 4.89, r2= 5.39, r3= 9.79, r4= 10.29, igr1= 192, 193, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HD 2HD 31 LYS HA 4.24 &rst iat= 461, -1, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, igr1= 0, igr2= 470, 469, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HD 2HD 91 LYS HB3 3.20 &rst iat= 1402, -1, r1= 3.09, r2= 3.59, r3= 3.59, r4= 4.09, igr1= 0, igr2= 1408, 1407, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HD 2HD 31 LYS HB3 3.28 &rst iat= 464, -1, r1= 3.18, r2= 3.68, r3= 3.68, r4= 4.18, igr1= 0, igr2= 470, 469, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HD 2HD 88 LYS H 4.69 &rst iat= 1353, -1, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, igr1= 0, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HD 2HD 85 ALA HA 4.19 &rst iat= 1314, -1, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, igr1= 0, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HD 2HD 84 GLU HB3 4.47 &rst iat= 1302, -1, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 0, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HB 2HB 88 LYS 3HD 2HD 3.06 &rst iat= -1, -1, r1= 2.93, r2= 3.43, r3= 7.83, r4= 8.33, igr1= 1358, 1357, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HG 2HG 88 LYS 3HD 2HD 2.52 &rst iat= -1, -1, r1= 2.33, r2= 2.83, r3= 7.23, r4= 7.73, igr1= 1361, 1360, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HD 2HD 87 ASP HA 4.74 &rst iat= 1343, -1, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, igr1= 0, igr2= 1364, 1363, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HD 2HD 91 LYS HA 4.33 &rst iat= 1399, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, igr1= 0, igr2= 1408, 1407, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HD 2HD 86 LEU CG 3.90 &rst iat= 1328, -1, r1= 3.88, r2= 4.38, r3= 8.78, r4= 9.28, igr1= 0, igr2= 1408, 1407, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 37 THR HB 96 LEU CG 4.09 &rst iat= 574, 1482, r1= 3.59, r2= 4.09, r3= 8.49, r4= 8.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU 2HB 3HB 50 GLU HA 4.87 &rst iat= 785, -1, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, igr1= 0, igr2= 809, 810, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU 2HB 3HB 52 GLU HG3 2.98 &rst iat= -1, 813, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, igr1= 809, 810, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 37 THR HB 96 LEU HB3 4.63 &rst iat= 574, 1481, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS 2HB 3HB 63 LYS 3HE 2HE 5.05 &rst iat= -1, -1, r1= 5.86, r2= 6.36, r3= 6.36, r4= 6.86, igr1= 994, 995, igr2= 1004, 1003, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 38 LYS 2HD 3HD 38 LYS HA 4.53 &rst iat= 586, -1, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, igr1= 0, igr2= 594, 595, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 70 ILE 2HG1 3HG1 3.11 &rst iat= -1, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, igr1= 1105, 1104, 1106, igr2= 1108, 1109, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 SER 2HB 3HB 50 GLU HB2 4.44 &rst iat= -1, 787, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 776, 777, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HB 3HB 61 ALA H 3.40 &rst iat= -1, 959, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, igr1= 946, 947, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HB 3HB 57 GLU HA 3.39 &rst iat= 889, -1, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, igr1= 0, igr2= 946, 947, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS 2HD 3HD 47 LYS HB3 3.73 &rst iat= 738, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS 2HD 3HD 47 LYS HB2 3.77 &rst iat= 737, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS 2HD 3HD 47 LYS H 4.81 &rst iat= 733, -1, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS 2HD 3HD 44 TYR HB3 4.56 &rst iat= 689, -1, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS 2HD 3HD 47 LYS HG3 2.73 &rst iat= 741, -1, r1= 2.56, r2= 3.06, r3= 3.06, r4= 3.56, igr1= 0, igr2= 743, 744, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP H 26 CYS HB2 4.44 &rst iat= 283, 387, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS HB2 27 VAL H 4.01 &rst iat= 387, 394, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 SER HB3 26 CYS HB2 3.67 &rst iat= 277, 387, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HB2 26 CYS HB2 4.30 &rst iat= 366, 387, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS HB2 30 GLU HG3 5.16 &rst iat= 387, 452, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 26 CYS HB2 5.30 &rst iat= 387, -1, r1= 5.86, r2= 6.36, r3= 6.36, r4= 6.86, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER HA 26 CYS HB2 4.91 &rst iat= 274, 387, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 GLU HB3 54 LEU HG 5.02 &rst iat= 788, 844, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 50 GLU HB3 5.07 &rst iat= 788, -1, r1= 5.59, r2= 6.09, r3= 6.09, r4= 6.59, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 50 GLU HB2 4.96 &rst iat= 787, -1, r1= 5.46, r2= 5.96, r3= 5.96, r4= 6.46, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 GLU HB2 51 GLY H 5.12 &rst iat= 787, 798, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS 2HB 3HB 63 LYS 3HD 2HD 3.66 &rst iat= -1, -1, r1= 3.61, r2= 4.11, r3= 8.51, r4= 9.01, igr1= 994, 995, igr2= 1001, 1000, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 41 THR HA 5.02 &rst iat= -1, 639, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 628, 629, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 15 VAL HB 4.52 &rst iat= 208, -1, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, igr1= 0, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 15 VAL CB 4.46 &rst iat= 207, -1, r1= 4.51, r2= 5.01, r3= 9.41, r4= 9.91, igr1= 0, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 33 LEU CG 5.50 &rst iat= 506, -1, r1= 5.67, r2= 6.17, r3= 10.57, r4= 11.07, igr1= 0, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN 3HB 2HB 50 GLU HA 4.42 &rst iat= 785, -1, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 0, igr2= 825, 824, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN 3HB 2HB 54 LEU 1HD1 2HD1 3HD1 5.38 &rst iat= -1, -1, r1= 6.75, r2= 7.25, r3= 7.25, r4= 7.75, igr1= 825, 824, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG H 55 ARG HG3 4.98 &rst iat= 856, 864, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU H 32 LEU HG 4.76 &rst iat= 481, 488, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU HA 32 LEU HG 3.75 &rst iat= 483, 488, r1= 3.25, r2= 3.75, r3= 3.75, r4= 4.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 32 LEU HG 5.19 &rst iat= 488, -1, r1= 5.73, r2= 6.23, r3= 6.23, r4= 6.73, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG HA 55 ARG HG2 3.91 &rst iat= 858, 863, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 92 LEU HG 5.31 &rst iat= 1343, 1426, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL HA 30 GLU H 4.38 &rst iat= 396, 444, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HB 3HB 27 VAL HA 3.65 &rst iat= 396, -1, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, igr1= 0, igr2= 448, 449, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG 2HG 3HG 36 ARG H 4.39 &rst iat= 546, -1, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, igr1= 0, igr2= 553, 554, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HG12 7 ALA H 5.08 &rst iat= 73, 82, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HG12 57 GLU HB3 5.14 &rst iat= 73, 892, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE H 6 ILE HG12 4.08 &rst iat= 63, 73, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HG13 57 GLU HB2 4.89 &rst iat= 74, 891, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HG13 57 GLU HB3 4.42 &rst iat= 74, 892, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HG 96 LEU HG 5.32 &rst iat= 1426, 1483, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HG 34 HID H 5.08 &rst iat= 507, 519, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 33 LEU HG 3.49 &rst iat= 507, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 33 LEU HG 4.55 &rst iat= 507, -1, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, igr1= 0, igr2= 628, 629, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 33 LEU HG 3.91 &rst iat= 507, -1, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE HA 61 ALA H 4.41 &rst iat= 904, 959, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR HE2 HE1 58 ILE HA 4.76 &rst iat= 904, -1, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, igr1= 0, igr2= 984, 979, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG1 2HG1 58 ILE HA 3.53 &rst iat= 904, -1, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46, igr1= 0, igr2= 913, 912, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG2 1HG2 2HG2 58 ILE HA 3.85 &rst iat= 904, -1, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12, igr1= 0, igr2= 910, 908, 909, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 58 ILE HA 4.26 &rst iat= -1, 904, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 78, 76, 77, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HG 2HG 91 LYS 3HE 2HE 4.14 &rst iat= -1, -1, r1= 4.15, r2= 4.65, r3= 9.05, r4= 9.55, igr1= 1405, 1404, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HG 2HG 89 GLU HB3 4.73 &rst iat= 1380, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, igr1= 0, igr2= 1405, 1404, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS 3HG 2HG 86 LEU CG 5.17 &rst iat= 1328, -1, r1= 5.30, r2= 5.80, r3= 10.20, r4= 10.70, igr1= 0, igr2= 1405, 1404, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HG 2HG 31 LYS 3HD 2HD 2.74 &rst iat= -1, -1, r1= 2.58, r2= 3.08, r3= 7.48, r4= 7.98, igr1= 467, 466, igr2= 470, 469, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 92 LEU CG 4.05 &rst iat= -1, 1425, r1= 4.36, r2= 4.86, r3= 9.26, r4= 9.76, igr1= 1292, 1293, 1291, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE HA 16 VAL HB 3.64 &rst iat= 122, 224, r1= 3.14, r2= 3.64, r3= 3.64, r4= 4.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE 2HG1 3HG1 10 ILE HA 3.96 &rst iat= 122, -1, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, igr1= 0, igr2= 130, 131, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 10 ILE HA 3.73 &rst iat= 122, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 0, igr2= 228, 227, 226, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 10 ILE HA 3.52 &rst iat= 122, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, igr1= 0, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 92 LEU HA 92 LEU CG 4.35 &rst iat= 1421, 1425, r1= 3.85, r2= 4.35, r3= 8.75, r4= 9.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HB2 92 LEU CG 3.45 &rst iat= 1423, 1425, r1= 2.95, r2= 3.45, r3= 7.85, r4= 8.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS 3HG 2HG 88 LYS H 4.39 &rst iat= 1353, -1, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, igr1= 0, igr2= 1361, 1360, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS 3HG 2HG 85 ALA HA 4.73 &rst iat= 1314, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, igr1= 0, igr2= 1361, 1360, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS 3HG 2HG 32 LEU 2HD2 3HD2 1HD2 4.76 &rst iat= -1, -1, r1= 5.22, r2= 5.72, r3= 10.12, r4= 10.62, igr1= 467, 466, igr2= 495, 496, 494, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS 3HG 2HG 11 LYS HB2 2.97 &rst iat= 143, -1, r1= 2.83, r2= 3.33, r3= 3.33, r4= 3.83, igr1= 0, igr2= 147, 146, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 32 LEU HA 3.68 &rst iat= 483, -1, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, igr1= 0, igr2= 491, 492, 490, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 84 GLU 3HG 2HG 4.27 &rst iat= -1, -1, r1= 4.63, r2= 5.13, r3= 9.53, r4= 10.03, igr1= 491, 492, 490, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD1 1HD1 3HD1 83 LEU HB3 3.83 &rst iat= 1283, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 0, igr2= 1288, 1287, 1289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 32 LEU HB3 3.57 &rst iat= 486, -1, r1= 3.79, r2= 4.29, r3= 4.29, r4= 4.79, igr1= 0, igr2= 491, 492, 490, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 32 LEU HB2 4.05 &rst iat= 485, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, igr1= 0, igr2= 491, 492, 490, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 32 LEU H 4.81 &rst iat= 481, -1, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28, igr1= 0, igr2= 491, 492, 490, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS 3HG 2HG 8 SER HA 4.86 &rst iat= 94, -1, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 0, igr2= 147, 146, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS 3HG 2HG 11 LYS 3HD 2HD 2.60 &rst iat= -1, -1, r1= 2.42, r2= 2.92, r3= 7.32, r4= 7.82, igr1= 147, 146, igr2= 150, 149, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD1 1HD1 3HD1 83 LEU HA 3.17 &rst iat= 1280, -1, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, igr1= 0, igr2= 1288, 1287, 1289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD1 1HD1 3HD1 83 LEU HB2 3.73 &rst iat= 1282, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 0, igr2= 1288, 1287, 1289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 83 LEU 2HD1 1HD1 3HD1 3.45 &rst iat= -1, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 1112, 1113, 1111, igr2= 1288, 1287, 1289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 24 PRO HA 27 VAL H 4.28 &rst iat= 358, 394, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS HA 68 PRO HD2 4.14 &rst iat= 385, 1075, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 26 CYS HA 3.85 &rst iat= 385, -1, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12, igr1= 0, igr2= 438, 440, 439, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 68 PRO 3HG 2HG 5.50 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 11.01, r4= 11.51, igr1= 244, 243, 242, igr2= 1079, 1078, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 68 PRO 3HG 2HG 70 ILE 2HD1 3HD1 1HD1 4.55 &rst iat= -1, -1, r1= 4.96, r2= 5.46, r3= 9.86, r4= 10.36, igr1= 1079, 1078, igr2= 1112, 1113, 1111, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 45 VAL H 3.64 &rst iat= 705, -1, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 18 PHE HB3 3.82 &rst iat= 257, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS HG2 15 VAL CB 3.52 &rst iat= 189, 207, r1= 3.02, r2= 3.52, r3= 7.92, r4= 8.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 SER HB2 6 ILE H 4.06 &rst iat= 56, 63, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 5 SER HB2 5.21 &rst iat= 56, -1, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 0, igr2= 69, 70, 71, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 5 SER HB2 4.05 &rst iat= 56, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 6 ILE HA 4.02 &rst iat= 65, -1, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 14 LYS HG3 4.23 &rst iat= 190, -1, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, igr1= 0, igr2= 195, 196, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS HG3 15 VAL CB 4.71 &rst iat= 190, 207, r1= 4.21, r2= 4.71, r3= 9.11, r4= 9.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HG2 96 LEU CG 4.09 &rst iat= 189, 1482, r1= 3.59, r2= 4.09, r3= 8.49, r4= 8.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 87 ASP HB3 4.53 &rst iat= -1, 1346, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, igr1= 495, 496, 494, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 84 GLU 3HG 2HG 3.97 &rst iat= -1, -1, r1= 4.27, r2= 4.77, r3= 9.17, r4= 9.67, igr1= 495, 496, 494, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 32 LEU HB3 3.78 &rst iat= 486, -1, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, igr1= 0, igr2= 495, 496, 494, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 32 LEU HB2 3.68 &rst iat= 485, -1, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, igr1= 0, igr2= 495, 496, 494, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 35 ALA 1HB 3HB 2HB 5.16 &rst iat= -1, -1, r1= 6.94, r2= 7.44, r3= 7.44, r4= 7.94, igr1= 495, 496, 494, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 32 LEU H 4.87 &rst iat= 481, -1, r1= 5.35, r2= 5.85, r3= 5.85, r4= 6.35, igr1= 0, igr2= 495, 496, 494, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 32 LEU HA 3.99 &rst iat= 483, -1, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, igr1= 0, igr2= 495, 496, 494, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 84 GLU HA 4.03 &rst iat= -1, 1299, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, igr1= 495, 496, 494, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD2 3HD2 1HD2 84 GLU HB3 4.08 &rst iat= -1, 1302, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, igr1= 495, 496, 494, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL HA 47 LYS H 4.49 &rst iat= 707, 733, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HA 45 VAL HA 4.86 &rst iat= 686, 707, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL HA 51 GLY HA3 3.96 &rst iat= 707, 801, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 45 VAL HA 3.35 &rst iat= 707, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 45 VAL HA 4.18 &rst iat= 707, -1, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 5 SER HB3 6 ILE H 3.79 &rst iat= 57, 63, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HA 9 MET HG2 4.39 &rst iat= 65, 110, r1= 3.89, r2= 4.39, r3= 4.39, r4= 4.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HA 9 MET H 3.79 &rst iat= 65, 103, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HA 18 PHE HZ 4.61 &rst iat= 65, 264, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 6 ILE HA 3.44 &rst iat= 65, -1, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, igr1= 0, igr2= 69, 70, 71, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 6 ILE HA 4.32 &rst iat= 65, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 0, igr2= 78, 76, 77, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 6 ILE HA 4.85 &rst iat= 65, -1, r1= 5.32, r2= 5.82, r3= 5.82, r4= 6.32, igr1= 0, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HA 6 ILE HG13 4.09 &rst iat= 65, 74, r1= 3.59, r2= 4.09, r3= 4.09, r4= 4.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB3 47 LYS HG2 4.47 &rst iat= 689, 740, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 SER HB3 57 GLU HG2 3.52 &rst iat= 57, 894, r1= 3.02, r2= 3.52, r3= 3.52, r4= 4.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS 3HE 2HE 86 LEU CG 4.90 &rst iat= 1328, -1, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, igr1= 0, igr2= 1411, 1410, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 LEU HB2 86 LEU CG 3.88 &rst iat= 1326, 1328, r1= 3.38, r2= 3.88, r3= 8.28, r4= 8.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 91 LYS HB3 3.65 &rst iat= 1328, 1402, r1= 3.15, r2= 3.65, r3= 8.05, r4= 8.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 91 LYS HB2 3.23 &rst iat= 1328, 1401, r1= 2.73, r2= 3.23, r3= 7.63, r4= 8.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HB3 86 LEU CG 3.24 &rst iat= 1327, 1328, r1= 2.74, r2= 3.24, r3= 7.64, r4= 8.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU HA 86 LEU CG 4.71 &rst iat= 1280, 1328, r1= 4.21, r2= 4.71, r3= 9.11, r4= 9.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 91 LYS H 4.71 &rst iat= 1328, 1397, r1= 4.21, r2= 4.71, r3= 9.11, r4= 9.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 89 GLU H 5.32 &rst iat= 1328, 1375, r1= 4.82, r2= 5.32, r3= 9.72, r4= 10.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 91 LYS HA 5.07 &rst iat= 1328, 1399, r1= 4.57, r2= 5.07, r3= 9.47, r4= 9.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU CG 89 GLU HG2 5.50 &rst iat= 1328, 1382, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 8 SER 3HB 2HB 5.21 &rst iat= -1, -1, r1= 6.52, r2= 7.02, r3= 7.02, r4= 7.52, igr1= 87, 88, 86, igr2= 97, 96, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 8 SER 3HB 2HB 7 ALA H 4.94 &rst iat= 82, -1, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 0, igr2= 97, 96, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 VAL CB 39 ASP HB3 4.97 &rst iat= 207, 611, r1= 4.47, r2= 4.97, r3= 9.37, r4= 9.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 26 CYS HB3 4.55 &rst iat= 388, -1, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 27 VAL H 3.22 &rst iat= 394, -1, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 23 CYS H 4.87 &rst iat= 337, -1, r1= 5.35, r2= 5.85, r3= 5.85, r4= 6.35, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 24 PRO HA 3.66 &rst iat= 358, -1, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 26 CYS HA 5.27 &rst iat= 385, -1, r1= 5.83, r2= 6.33, r3= 6.33, r4= 6.83, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 27 VAL HA 3.12 &rst iat= 396, -1, r1= 3.25, r2= 3.75, r3= 3.75, r4= 4.25, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 3HD1 1HD1 2HD1 54 LEU 1HD2 2HD2 3HD2 4.81 &rst iat= -1, -1, r1= 6.44, r2= 6.94, r3= 6.94, r4= 7.44, igr1= 78, 76, 77, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 95 LEU HA 95 LEU CG 2.97 &rst iat= 1459, 1463, r1= 2.47, r2= 2.97, r3= 7.37, r4= 7.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 16 VAL H 3.69 &rst iat= 207, 220, r1= 3.19, r2= 3.69, r3= 8.09, r4= 8.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 33 LEU HA 4.99 &rst iat= 207, 502, r1= 4.49, r2= 4.99, r3= 9.39, r4= 9.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HB3 33 LEU CG 3.25 &rst iat= 505, 506, r1= 2.75, r2= 3.25, r3= 7.65, r4= 8.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 70 ILE HA 4.21 &rst iat= -1, 1100, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, igr1= 248, 247, 246, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 18 PHE H 4.99 &rst iat= -1, 252, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 248, 247, 246, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 17 VAL H 3.81 &rst iat= 236, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 0, igr2= 248, 247, 246, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 6 ILE H 5.05 &rst iat= 63, -1, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 54 LEU H 4.26 &rst iat= 837, -1, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU CG 34 HID HD2 5.01 &rst iat= 506, 532, r1= 4.51, r2= 5.01, r3= 9.41, r4= 9.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 54 LEU HA 3.14 &rst iat= 839, -1, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 54 LEU HB3 4.05 &rst iat= 842, -1, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 70 ILE HA 5.05 &rst iat= -1, 1100, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 1092, 1093, 1094, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE HA 71 PHE HB2 4.48 &rst iat= 1100, 1121, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 53 GLN H 5.50 &rst iat= 820, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE HA 71 PHE H 2.97 &rst iat= 1100, 1117, r1= 2.47, r2= 2.97, r3= 2.97, r4= 3.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HG1 3HG1 70 ILE HA 3.81 &rst iat= 1100, -1, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, igr1= 0, igr2= 1108, 1109, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 70 ILE HA 3.81 &rst iat= 1100, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 0, igr2= 1105, 1104, 1106, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 SER 2HB 3HB 49 SER HA 2.77 &rst iat= 774, -1, r1= 2.61, r2= 3.11, r3= 3.11, r4= 3.61, igr1= 0, igr2= 776, 777, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HA 62 TYR H 4.51 &rst iat= 923, 969, r1= 4.01, r2= 4.51, r3= 4.51, r4= 5.01, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 HID 2HB 3HB 59 TYR HA 4.73 &rst iat= 923, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, igr1= 0, igr2= 1016, 1017, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE HB 59 TYR HA 4.67 &rst iat= 906, 923, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 22 THR 1HG2 2HG2 3HG2 22 THR HA 3.01 &rst iat= 325, -1, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11, igr1= 0, igr2= 329, 330, 331, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 17 VAL H 4.74 &rst iat= 236, -1, r1= 5.19, r2= 5.69, r3= 5.69, r4= 6.19, igr1= 0, igr2= 244, 243, 242, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 30 GLU HG3 4.65 &rst iat= -1, 452, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 42 VAL 3HG1 1HG1 2HG1 3.75 &rst iat= -1, -1, r1= 4.91, r2= 5.41, r3= 5.41, r4= 5.91, igr1= 244, 243, 242, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 18 PHE H 3.69 &rst iat= -1, 252, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 18 PHE HA 4.47 &rst iat= -1, 254, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 70 ILE HA 4.49 &rst iat= -1, 1100, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 42 VAL HA 4.70 &rst iat= -1, 653, r1= 5.14, r2= 5.64, r3= 5.64, r4= 6.14, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 19 SER HB2 4.16 &rst iat= -1, 276, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 68 PRO HB2 4.10 &rst iat= -1, 1081, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 29 ALA 1HB 3HB 2HB 5.12 &rst iat= -1, -1, r1= 6.88, r2= 7.38, r3= 7.38, r4= 7.88, igr1= 244, 243, 242, igr2= 438, 440, 439, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 42 VAL 3HG2 1HG2 2HG2 4.14 &rst iat= -1, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 244, 243, 242, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 54 LEU 1HD1 2HD1 3HD1 4.56 &rst iat= -1, -1, r1= 6.08, r2= 6.58, r3= 6.58, r4= 7.08, igr1= 713, 712, 711, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 54 LEU 1HD1 2HD1 3HD1 3.39 &rst iat= -1, -1, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, igr1= 69, 70, 71, igr2= 846, 847, 848, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 68 PRO HA 69 ALA H 3.08 &rst iat= 1084, 1088, r1= 2.58, r2= 3.08, r3= 3.08, r4= 3.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 THR HA 68 PRO HA 3.12 &rst iat= 1046, 1084, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 68 PRO HA 4.87 &rst iat= -1, 1084, r1= 5.35, r2= 5.85, r3= 5.85, r4= 6.35, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 SER HA 50 GLU HA 4.83 &rst iat= 774, 785, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 41 THR HA 3.23 &rst iat= 639, -1, r1= 3.38, r2= 3.88, r3= 3.88, r4= 4.38, igr1= 0, igr2= 645, 644, 643, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 43 HID H 5.20 &rst iat= -1, 667, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74, igr1= 645, 644, 643, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 16 VAL HA 3.60 &rst iat= 222, -1, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, igr1= 0, igr2= 645, 644, 643, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 71 PHE HB2 4.89 &rst iat= -1, 1121, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 228, 227, 226, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG1 3HG1 41 THR 3HG2 2HG2 1HG2 5.32 &rst iat= -1, -1, r1= 6.67, r2= 7.17, r3= 7.17, r4= 7.67, igr1= 628, 629, igr2= 645, 644, 643, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 16 VAL 3HG1 2HG1 1HG1 4.55 &rst iat= -1, -1, r1= 6.06, r2= 6.56, r3= 6.56, r4= 7.06, igr1= 134, 133, 135, igr2= 228, 227, 226, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HA 28 ARG HG3 4.87 &rst iat= 364, 418, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE HA 41 THR HA 4.92 &rst iat= 620, 639, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 68 PRO HA 4.84 &rst iat= 1084, -1, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31, igr1= 0, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 69 ALA H 3.62 &rst iat= 1088, -1, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, igr1= 0, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 70 ILE H 4.19 &rst iat= -1, 1098, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 1092, 1093, 1094, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 62 TYR HD1 HD2 69 ALA 1HB 2HB 3HB 3.53 &rst iat= -1, -1, r1= 3.74, r2= 4.24, r3= 8.64, r4= 9.14, igr1= 977, 986, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 71 PHE HZ 3.82 &rst iat= -1, 1129, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, igr1= 1092, 1093, 1094, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 66 THR HA 4.69 &rst iat= 1046, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 0, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 18 PHE HB2 3.47 &rst iat= 256, -1, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67, igr1= 0, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG1 2HG1 69 ALA 1HB 2HB 3HB 3.53 &rst iat= -1, -1, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, igr1= 913, 912, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 2HD1 1HD1 3HD1 69 ALA 1HB 2HB 3HB 3.72 &rst iat= -1, -1, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 916, 915, 917, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 42 VAL H 3.68 &rst iat= -1, 651, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, igr1= 645, 644, 643, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 81 SER HA 84 GLU H 4.63 &rst iat= 1257, 1297, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 81 SER 2HB 3HB 81 SER HA 2.44 &rst iat= 1257, -1, r1= 2.24, r2= 2.74, r3= 2.74, r4= 3.24, igr1= 0, igr2= 1259, 1260, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 41 THR H 4.61 &rst iat= -1, 637, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 230, 232, 231, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 12 GLY HA3 5.18 &rst iat= 164, -1, r1= 5.72, r2= 6.22, r3= 6.22, r4= 6.72, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL HA 40 ILE HA 4.92 &rst iat= 222, 620, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL HA 41 THR H 3.61 &rst iat= 222, 637, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL HA 17 VAL H 2.84 &rst iat= 222, 236, r1= 2.34, r2= 2.84, r3= 2.84, r4= 3.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL HA 41 THR HB 3.93 &rst iat= 222, 641, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 16 VAL HA 3.37 &rst iat= 222, -1, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 16 VAL HA 4.61 &rst iat= 222, -1, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 0, igr2= 248, 247, 246, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL HA 17 VAL HA 4.60 &rst iat= 222, 238, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 15 VAL H 4.98 &rst iat= 204, -1, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 12 GLY H 4.24 &rst iat= 161, -1, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 10 ILE HA 3.47 &rst iat= 122, -1, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 41 THR HB 3.67 &rst iat= -1, 641, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, igr1= 230, 232, 231, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 13 ASN HB3 3.83 &rst iat= 173, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 10 ILE HB 5.16 &rst iat= 124, -1, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 16 VAL 1HG2 3HG2 2HG2 5.12 &rst iat= -1, -1, r1= 6.88, r2= 7.38, r3= 7.38, r4= 7.88, igr1= 134, 133, 135, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 28 ARG H 3.85 &rst iat= -1, 410, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12, igr1= 406, 405, 404, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 31 LYS HB3 4.14 &rst iat= -1, 464, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 406, 405, 404, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 31 LYS 3HG 2HG 4.70 &rst iat= -1, -1, r1= 5.14, r2= 5.64, r3= 10.04, r4= 10.54, igr1= 406, 405, 404, igr2= 467, 466, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 27 VAL H 4.41 &rst iat= 394, -1, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80, igr1= 0, igr2= 406, 405, 404, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 27 VAL HA 3.33 &rst iat= 396, -1, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, igr1= 0, igr2= 406, 405, 404, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL H 71 PHE H 4.08 &rst iat= 220, 1117, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL HA 16 VAL H 2.90 &rst iat= 206, 220, r1= 2.40, r2= 2.90, r3= 2.90, r4= 3.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL H 71 PHE HB2 4.05 &rst iat= 220, 1121, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL H 71 PHE HB3 4.73 &rst iat= 220, 1122, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL HB 16 VAL H 4.83 &rst iat= 208, 220, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL H 16 VAL HB 3.48 &rst iat= 220, 224, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 16 VAL H 3.54 &rst iat= 220, -1, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG2 2HG2 1HG2 16 VAL H 5.26 &rst iat= 220, -1, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82, igr1= 0, igr2= 248, 247, 246, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 16 VAL H 4.66 &rst iat= 220, -1, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 0, igr2= 228, 227, 226, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 37 THR HB 39 ASP H 4.88 &rst iat= 574, 606, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP H 39 ASP HB2 3.84 &rst iat= 606, 610, r1= 3.34, r2= 3.84, r3= 3.84, r4= 4.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS HB2 39 ASP H 4.95 &rst iat= 588, 606, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS HB3 39 ASP H 4.40 &rst iat= 589, 606, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS 2HG 3HG 39 ASP H 5.11 &rst iat= -1, 606, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24, igr1= 591, 592, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 39 ASP H 5.50 &rst iat= 606, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 26 CYS H 26 CYS HB3 3.74 &rst iat= 383, 388, r1= 3.24, r2= 3.74, r3= 3.74, r4= 4.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS H 27 VAL HB 5.40 &rst iat= 383, 398, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 26 CYS H 5.50 &rst iat= 383, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 402, 401, 400, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 26 CYS H 28 ARG HG3 5.50 &rst iat= 383, 418, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR H 26 CYS H 3.30 &rst iat= 362, 383, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HD1 HD2 26 CYS H 5.50 &rst iat= -1, 383, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 370, 379, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR HB3 26 CYS H 3.69 &rst iat= 367, 383, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HB2 26 CYS H 3.91 &rst iat= 366, 383, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP H 26 CYS H 5.50 &rst iat= 283, 383, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 22 THR HB 23 CYS H 4.03 &rst iat= 327, 337, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 24 PRO 3HD 2HD 23 CYS H 5.50 &rst iat= 337, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 350, 349, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 23 CYS H 24 PRO HA 5.39 &rst iat= 337, 358, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE H 72 ILE H 4.74 &rst iat= 1117, 1137, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HD1 HD2 71 PHE H 4.48 &rst iat= 1117, -1, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 0, igr2= 1125, 1133, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL HA 71 PHE H 4.27 &rst iat= 238, 1117, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE H 71 PHE HB2 3.67 &rst iat= 1117, 1121, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL HB 71 PHE H 4.66 &rst iat= 224, 1117, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 71 PHE H 4.76 &rst iat= -1, 1117, r1= 5.22, r2= 5.72, r3= 5.72, r4= 6.22, igr1= 1105, 1104, 1106, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL H 43 HID H 5.15 &rst iat= 651, 667, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL HB 43 HID H 5.26 &rst iat= 655, 667, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 SER H 43 HID H 4.94 &rst iat= 272, 667, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL H 43 HID H 4.51 &rst iat= 236, 667, r1= 4.01, r2= 4.51, r3= 4.51, r4= 5.01, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 HID H 43 HID HB2 4.02 &rst iat= 667, 671, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 HID H 43 HID HB3 3.54 &rst iat= 667, 672, r1= 3.04, r2= 3.54, r3= 3.54, r4= 4.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 43 HID H 4.44 &rst iat= -1, 667, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, igr1= 659, 657, 658, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 43 HID H 3.75 &rst iat= -1, 667, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, igr1= 663, 661, 662, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL H 18 PHE H 5.50 &rst iat= 236, 252, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR H 42 VAL H 5.21 &rst iat= 637, 651, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR HA 42 VAL H 2.70 &rst iat= 639, 651, r1= 2.20, r2= 2.70, r3= 2.70, r4= 3.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR HB 42 VAL H 4.81 &rst iat= 641, 651, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL H 42 VAL HB 3.31 &rst iat= 651, 655, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG1 1HG1 2HG1 42 VAL H 3.34 &rst iat= 651, -1, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, igr1= 0, igr2= 659, 657, 658, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 42 VAL H 4.64 &rst iat= 651, -1, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 25 TYR H 25 TYR HB2 4.11 &rst iat= 362, 366, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR H 25 TYR HB3 3.63 &rst iat= 362, 367, r1= 3.13, r2= 3.63, r3= 3.63, r4= 4.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 24 PRO 3HG 2HG 25 TYR H 4.96 &rst iat= -1, 362, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 353, 352, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL H 41 THR HB 5.08 &rst iat= 236, 641, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL H 17 VAL HB 3.46 &rst iat= 236, 240, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 17 VAL H 3.71 &rst iat= -1, 236, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 228, 227, 226, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL H 17 VAL H 4.92 &rst iat= 220, 236, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL H 41 THR H 4.90 &rst iat= 236, 637, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 17 VAL H 4.37 &rst iat= -1, 236, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, igr1= 230, 232, 231, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HB3 77 ILE H 4.88 &rst iat= 1196, 1211, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 77 ILE H 4.46 &rst iat= -1, 1211, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, igr1= 1105, 1104, 1106, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HB2 77 ILE H 4.92 &rst iat= 1195, 1211, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HE2 HE1 44 TYR H 5.35 &rst iat= 684, -1, r1= 5.51, r2= 6.01, r3= 6.01, r4= 6.51, igr1= 0, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 44 TYR H 3.97 &rst iat= 684, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 HID HA 44 TYR H 2.94 &rst iat= 669, 684, r1= 2.44, r2= 2.94, r3= 2.94, r4= 3.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR H 44 TYR HB3 3.97 &rst iat= 684, 689, r1= 3.47, r2= 3.97, r3= 3.97, r4= 4.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR H 44 TYR HB2 3.33 &rst iat= 684, 688, r1= 2.83, r2= 3.33, r3= 3.33, r4= 3.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 HID HB3 44 TYR H 5.46 &rst iat= 672, 684, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 44 TYR H 5.50 &rst iat= 684, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 44 TYR H 5.17 &rst iat= -1, 684, r1= 5.71, r2= 6.21, r3= 6.21, r4= 6.71, igr1= 663, 661, 662, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 TRP HE1 46 ASP HA 5.26 &rst iat= 293, 723, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HE1 46 ASP HB3 5.50 &rst iat= 293, 726, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP HE1 46 ASP HB2 5.06 &rst iat= 293, 725, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 20 TRP HE1 5.50 &rst iat= 293, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL HA 18 PHE H 3.08 &rst iat= 238, 252, r1= 2.58, r2= 3.08, r3= 3.08, r4= 3.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE H 70 ILE HA 4.63 &rst iat= 252, 1100, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE H 18 PHE HB2 3.74 &rst iat= 252, 256, r1= 3.24, r2= 3.74, r3= 3.74, r4= 4.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ALA 1HB 2HB 3HB 18 PHE H 4.56 &rst iat= 252, -1, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, igr1= 0, igr2= 1092, 1093, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 THR H 41 THR HB 3.40 &rst iat= 637, 641, r1= 2.90, r2= 3.40, r3= 3.40, r4= 3.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB3 41 THR H 4.44 &rst iat= 173, 637, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 THR 3HG2 2HG2 1HG2 41 THR H 4.07 &rst iat= 637, -1, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, igr1= 0, igr2= 645, 644, 643, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 41 THR H 5.17 &rst iat= -1, 637, r1= 5.71, r2= 6.21, r3= 6.21, r4= 6.71, igr1= 633, 631, 632, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 VAL HB 41 THR H 4.30 &rst iat= 208, 637, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 41 THR H 4.41 &rst iat= 207, 637, r1= 3.91, r2= 4.41, r3= 8.81, r4= 9.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 2HG1 3HG1 41 THR H 4.28 &rst iat= -1, 637, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, igr1= 628, 629, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 21 VAL H 4.57 &rst iat= 307, -1, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 21 VAL H 44 TYR HB3 5.22 &rst iat= 307, 689, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP 2HB 3HB 21 VAL H 4.05 &rst iat= -1, 307, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, igr1= 287, 288, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 ASN HB3 76 PHE H 4.39 &rst iat= 1182, 1191, r1= 3.89, r2= 4.39, r3= 4.39, r4= 4.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 PHE H 76 PHE HB2 3.80 &rst iat= 1191, 1195, r1= 3.30, r2= 3.80, r3= 3.80, r4= 4.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 PHE H 76 PHE HB3 3.89 &rst iat= 1191, 1196, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 PHE HD1 HD2 76 PHE H 5.48 &rst iat= 1191, -1, r1= 5.65, r2= 6.15, r3= 6.15, r4= 6.65, igr1= 0, igr2= 1199, 1207, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HE2 HE1 70 ILE H 4.25 &rst iat= 1098, -1, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, igr1= 0, igr2= 1205, 1201, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 PHE HD1 HD2 70 ILE H 5.33 &rst iat= 1098, -1, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 0, igr2= 1199, 1207, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE H 71 PHE HA 5.44 &rst iat= 1098, 1119, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HG1 3HG1 70 ILE H 3.65 &rst iat= 1098, -1, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, igr1= 0, igr2= 1108, 1109, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE H 70 ILE HB 3.22 &rst iat= 1098, 1102, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HG2 1HG2 3HG2 70 ILE H 4.49 &rst iat= 1098, -1, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, igr1= 0, igr2= 1105, 1104, 1106, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 GLY 2HA 3HA 57 GLU H 3.26 &rst iat= -1, 887, r1= 3.16, r2= 3.66, r3= 3.66, r4= 4.16, igr1= 882, 883, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG HA 57 GLU H 5.35 &rst iat= 858, 887, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU H 57 GLU HG2 3.60 &rst iat= 887, 894, r1= 3.10, r2= 3.60, r3= 3.60, r4= 4.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU H 57 GLU HB2 3.39 &rst iat= 887, 891, r1= 2.89, r2= 3.39, r3= 3.39, r4= 3.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU H 57 GLU HG3 3.98 &rst iat= 887, 895, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU H 57 GLU HB3 3.85 &rst iat= 887, 892, r1= 3.35, r2= 3.85, r3= 3.85, r4= 4.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 57 GLU H 5.50 &rst iat= -1, 887, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD1 2HD1 3HD1 57 GLU H 5.50 &rst iat= -1, 887, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 846, 847, 848, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 THR HA 69 ALA H 4.05 &rst iat= 1046, 1088, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HB2 69 ALA H 4.17 &rst iat= 256, 1088, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 PRO HB2 69 ALA H 3.98 &rst iat= 1081, 1088, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 69 ALA H 4.61 &rst iat= -1, 1088, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN H 54 LEU H 3.31 &rst iat= 820, 837, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 GLU HA 53 GLN H 4.18 &rst iat= 785, 820, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 GLY HA2 53 GLN H 5.50 &rst iat= 800, 820, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN 3HB 2HB 53 GLN H 2.94 &rst iat= 820, -1, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, igr1= 0, igr2= 825, 824, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU 2HB 3HB 53 GLN H 3.45 &rst iat= -1, 820, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, igr1= 809, 810, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 53 GLN H 5.50 &rst iat= 820, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 GLN H 53 GLN HG2 5.50 &rst iat= 820, 827, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 85 ALA H 3.06 &rst iat= 1312, -1, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17, igr1= 0, igr2= 1317, 1316, 1318, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU H 85 ALA H 3.36 &rst iat= 1297, 1312, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU H 85 ALA H 4.00 &rst iat= 1278, 1312, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU 3HG 2HG 85 ALA H 4.79 &rst iat= -1, 1312, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, igr1= 1305, 1304, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU HB2 85 ALA H 3.81 &rst iat= 1301, 1312, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA H 86 LEU HG 5.49 &rst iat= 1312, 1329, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP H 85 ALA H 5.27 &rst iat= 1266, 1312, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP H 21 VAL H 5.31 &rst iat= 283, 307, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP H 20 TRP HD1 5.34 &rst iat= 283, 291, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HE2 HE1 20 TRP H 5.05 &rst iat= 283, -1, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17, igr1= 0, igr2= 699, 694, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HD1 HD2 20 TRP H 5.11 &rst iat= 283, -1, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER HB3 20 TRP H 3.40 &rst iat= 277, 283, r1= 2.90, r2= 3.40, r3= 3.40, r4= 3.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP H 26 CYS HB3 4.38 &rst iat= 283, 388, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 20 TRP 2HB 3HB 20 TRP H 3.40 &rst iat= 283, -1, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, igr1= 0, igr2= 287, 288, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 20 TRP H 5.50 &rst iat= 283, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 717, 716, 715, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL HA 29 ALA H 5.24 &rst iat= 396, 434, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HA 29 ALA H 4.84 &rst iat= 364, 434, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA H 30 GLU HG3 5.50 &rst iat= 434, 452, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG HG3 29 ALA H 5.39 &rst iat= 418, 434, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG HG2 29 ALA H 4.74 &rst iat= 417, 434, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 29 ALA H 5.38 &rst iat= -1, 434, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96, igr1= 406, 405, 404, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE H 7 ALA H 3.97 &rst iat= 63, 82, r1= 3.47, r2= 3.97, r3= 3.97, r4= 4.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 SER HA 7 ALA H 4.67 &rst iat= 54, 82, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 SER HB2 7 ALA H 4.59 &rst iat= 56, 82, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 7 ALA H 57 GLU HB3 5.05 &rst iat= 82, 892, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE HB 7 ALA H 4.06 &rst iat= 67, 82, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 7 ALA H 3.24 &rst iat= 82, -1, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, igr1= 0, igr2= 87, 88, 86, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 6 ILE HG13 7 ALA H 4.23 &rst iat= 74, 82, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE 1HG2 2HG2 3HG2 7 ALA H 4.52 &rst iat= -1, 82, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 69, 70, 71, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 9 MET H 5.50 &rst iat= -1, 103, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 87, 88, 86, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HG1 3HG1 9 MET H 5.50 &rst iat= 103, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 130, 131, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET 2HB 3HB 9 MET H 3.63 &rst iat= 103, -1, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, igr1= 0, igr2= 107, 108, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 82 ASP H 84 GLU H 4.93 &rst iat= 1266, 1297, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP H 83 LEU HA 5.50 &rst iat= 1266, 1280, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP H 82 ASP HB3 3.93 &rst iat= 1266, 1271, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP H 82 ASP HB2 3.57 &rst iat= 1266, 1270, r1= 3.07, r2= 3.57, r3= 3.57, r4= 4.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP H 83 LEU HB3 5.08 &rst iat= 1266, 1283, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 82 ASP H 5.50 &rst iat= 1266, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1317, 1316, 1318, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 8 SER 3HB 2HB 9 MET H 3.94 &rst iat= -1, 103, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, igr1= 97, 96, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 9 MET H 9 MET HG2 3.67 &rst iat= 103, 110, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET H 11 LYS H 5.50 &rst iat= 103, 139, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB3 14 LYS H 3.94 &rst iat= 173, 182, r1= 3.44, r2= 3.94, r3= 3.94, r4= 4.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB2 14 LYS H 3.86 &rst iat= 172, 182, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS H 14 LYS HB3 3.32 &rst iat= 182, 187, r1= 2.82, r2= 3.32, r3= 3.32, r4= 3.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS H 14 LYS HB2 3.23 &rst iat= 182, 186, r1= 2.73, r2= 3.23, r3= 3.23, r4= 3.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS H 14 LYS HG3 5.00 &rst iat= 182, 190, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS H 14 LYS HG2 4.97 &rst iat= 182, 189, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS H 15 VAL CB 4.94 &rst iat= 182, 207, r1= 4.44, r2= 4.94, r3= 9.34, r4= 9.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR H 60 GLN H 3.41 &rst iat= 921, 942, r1= 2.91, r2= 3.41, r3= 3.41, r4= 3.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG HA 59 TYR H 5.29 &rst iat= 858, 921, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 59 TYR H 2.97 &rst iat= 921, -1, r1= 2.83, r2= 3.33, r3= 3.33, r4= 3.83, igr1= 0, igr2= 925, 926, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE HB 59 TYR H 3.47 &rst iat= 906, 921, r1= 2.97, r2= 3.47, r3= 3.47, r4= 3.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 ILE 3HG1 2HG1 59 TYR H 4.10 &rst iat= -1, 921, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 913, 912, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 GLU HA 88 LYS H 5.04 &rst iat= 1299, 1353, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HB3 88 LYS H 3.34 &rst iat= 1346, 1353, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS 3HB 2HB 88 LYS H 2.85 &rst iat= 1353, -1, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70, igr1= 0, igr2= 1358, 1357, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 37 THR HB 38 LYS H 4.82 &rst iat= 574, 584, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS H 38 LYS HB3 3.69 &rst iat= 584, 589, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 38 LYS 2HG 3HG 38 LYS H 4.00 &rst iat= 584, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, igr1= 0, igr2= 591, 592, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 LEU H 88 LYS H 4.98 &rst iat= 1322, 1353, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS H 92 LEU CG 5.50 &rst iat= 1353, 1425, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 93 ASP H 3.31 &rst iat= 1419, 1438, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 92 LEU HG 4.64 &rst iat= 1419, 1426, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS H 92 LEU H 3.02 &rst iat= 1397, 1419, r1= 2.52, r2= 3.02, r3= 3.02, r4= 3.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 93 ASP HB2 5.50 &rst iat= 1419, 1442, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 92 LEU HB3 3.18 &rst iat= 1419, 1424, r1= 2.68, r2= 3.18, r3= 3.18, r4= 3.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS HB2 92 LEU H 4.14 &rst iat= 1401, 1419, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 92 LEU HB2 3.14 &rst iat= 1419, 1423, r1= 2.64, r2= 3.14, r3= 3.14, r4= 3.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU H 92 LEU CG 4.28 &rst iat= 1419, 1425, r1= 3.78, r2= 4.28, r3= 8.68, r4= 9.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 79 GLY H 83 LEU H 4.84 &rst iat= 1237, 1278, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU H 84 GLU H 3.31 &rst iat= 1278, 1297, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP H 83 LEU H 3.35 &rst iat= 1266, 1278, r1= 2.85, r2= 3.35, r3= 3.35, r4= 3.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 81 SER HA 83 LEU H 5.13 &rst iat= 1257, 1278, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP HB3 83 LEU H 3.79 &rst iat= 1271, 1278, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 ASP HB2 83 LEU H 3.44 &rst iat= 1270, 1278, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU H 83 LEU HB3 3.06 &rst iat= 1278, 1283, r1= 2.56, r2= 3.06, r3= 3.06, r4= 3.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU H 83 LEU HG 4.34 &rst iat= 1278, 1285, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU H 83 LEU HB2 3.13 &rst iat= 1278, 1282, r1= 2.63, r2= 3.13, r3= 3.13, r4= 3.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 83 LEU H 4.71 &rst iat= 1278, -1, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD1 1HD1 3HD1 83 LEU H 4.65 &rst iat= 1278, -1, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 0, igr2= 1288, 1287, 1289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 83 LEU H 4.57 &rst iat= -1, 1278, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 1112, 1113, 1111, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU H 86 LEU H 5.29 &rst iat= 1278, 1322, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 SER 2HB 3HB 50 GLU H 5.14 &rst iat= -1, 783, r1= 5.27, r2= 5.77, r3= 5.77, r4= 6.27, igr1= 776, 777, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 GLU 2HG 3HG 50 GLU H 5.50 &rst iat= 783, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 790, 791, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE H 60 GLN H 5.39 &rst iat= 902, 942, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 GLU HB2 58 ILE H 4.03 &rst iat= 891, 902, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 ILE H 58 ILE HB 3.14 &rst iat= 902, 906, r1= 2.64, r2= 3.14, r3= 3.14, r4= 3.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 ILE 3HG1 2HG1 58 ILE H 4.41 &rst iat= 902, -1, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, igr1= 0, igr2= 913, 912, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 ILE 3HG2 1HG2 2HG2 58 ILE H 4.43 &rst iat= 902, -1, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, igr1= 0, igr2= 910, 908, 909, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 GLY H 58 ILE H 4.61 &rst iat= 880, 902, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 58 ILE H 5.24 &rst iat= 902, -1, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38, igr1= 0, igr2= 925, 926, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 LYS 2HE 3HE 97 SER H 5.48 &rst iat= -1, 1495, r1= 5.65, r2= 6.15, r3= 6.15, r4= 6.65, igr1= 195, 196, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 LEU HB2 97 SER H 3.99 &rst iat= 1480, 1495, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU HG 97 SER H 5.01 &rst iat= 1483, 1495, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU HB3 97 SER H 4.48 &rst iat= 1481, 1495, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU CG 97 SER H 5.39 &rst iat= 1463, 1495, r1= 4.89, r2= 5.39, r3= 9.79, r4= 10.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU CG 97 SER H 4.98 &rst iat= 1482, 1495, r1= 4.48, r2= 4.98, r3= 9.38, r4= 9.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS H 27 VAL H 3.79 &rst iat= 383, 394, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 23 CYS H 27 VAL H 5.44 &rst iat= 337, 394, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR H 27 VAL H 5.06 &rst iat= 362, 394, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HB2 27 VAL H 5.50 &rst iat= 366, 394, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL H 27 VAL HB 3.25 &rst iat= 394, 398, r1= 2.75, r2= 3.25, r3= 3.25, r4= 3.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL H 29 ALA H 5.50 &rst iat= 394, 434, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS H 32 LEU H 3.28 &rst iat= 459, 481, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU H 33 LEU H 3.31 &rst iat= 481, 500, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU H 32 LEU HB3 2.94 &rst iat= 481, 486, r1= 2.44, r2= 2.94, r3= 2.94, r4= 3.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU H 32 LEU HB2 3.05 &rst iat= 481, 485, r1= 2.55, r2= 3.05, r3= 3.05, r4= 3.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HG 2HG 32 LEU H 4.68 &rst iat= -1, 481, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, igr1= 467, 466, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU H 33 LEU HG 5.32 &rst iat= 481, 507, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU H 32 LEU H 4.83 &rst iat= 444, 481, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 32 LEU H 5.36 &rst iat= 446, 481, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 32 LEU H 5.18 &rst iat= 481, -1, r1= 5.72, r2= 6.22, r3= 6.22, r4= 6.72, igr1= 0, igr2= 1292, 1293, 1291, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU H 55 ARG H 3.58 &rst iat= 837, 856, r1= 3.08, r2= 3.58, r3= 3.58, r4= 4.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 GLY HA3 54 LEU H 5.50 &rst iat= 801, 837, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN HG2 54 LEU H 5.06 &rst iat= 827, 837, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN 3HB 2HB 54 LEU H 3.44 &rst iat= -1, 837, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, igr1= 825, 824, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LEU H 54 LEU HB2 3.90 &rst iat= 837, 841, r1= 3.40, r2= 3.90, r3= 3.90, r4= 4.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 54 LEU H 4.55 &rst iat= 837, -1, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU H 54 LEU H 5.02 &rst iat= 805, 837, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HD1 HD2 19 SER H 5.50 &rst iat= 272, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 692, 701, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 SER H 19 SER HB3 4.20 &rst iat= 272, 277, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 SER H 19 SER HB2 3.57 &rst iat= 272, 276, r1= 3.07, r2= 3.57, r3= 3.57, r4= 4.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 SER H 43 HID HB3 5.11 &rst iat= 272, 672, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 6 ILE H 6 ILE HG13 4.71 &rst iat= 63, 74, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 VAL 3HG2 1HG2 2HG2 19 SER H 4.83 &rst iat= 272, -1, r1= 5.30, r2= 5.80, r3= 5.80, r4= 6.30, igr1= 0, igr2= 663, 661, 662, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 GLU H 53 GLN H 3.46 &rst iat= 805, 820, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU 2HB 3HB 52 GLU H 3.17 &rst iat= 805, -1, r1= 3.06, r2= 3.56, r3= 3.56, r4= 4.06, igr1= 0, igr2= 809, 810, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL 3HG1 2HG1 1HG1 19 SER H 4.77 &rst iat= 272, -1, r1= 5.23, r2= 5.73, r3= 5.73, r4= 6.23, igr1= 0, igr2= 713, 712, 711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 VAL 3HG1 2HG1 1HG1 19 SER H 5.28 &rst iat= -1, 272, r1= 5.84, r2= 6.34, r3= 6.34, r4= 6.84, igr1= 244, 243, 242, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HD2 HD1 19 SER H 5.31 &rst iat= -1, 272, r1= 5.46, r2= 5.96, r3= 5.96, r4= 6.46, igr1= 268, 260, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 PHE HB3 19 SER H 4.61 &rst iat= 257, 272, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 GLY H 95 LEU H 3.44 &rst iat= 1450, 1457, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HA 95 LEU H 3.78 &rst iat= 1421, 1457, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HB3 95 LEU H 5.50 &rst iat= 1443, 1457, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HB2 95 LEU H 5.28 &rst iat= 1442, 1457, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU H 95 LEU HB2 3.00 &rst iat= 1457, 1461, r1= 2.50, r2= 3.00, r3= 3.00, r4= 3.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU H 95 LEU HG 3.15 &rst iat= 1457, 1464, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU H 96 LEU HG 4.79 &rst iat= 1457, 1483, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU H 95 LEU HB3 3.52 &rst iat= 1457, 1462, r1= 3.02, r2= 3.52, r3= 3.52, r4= 4.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU H 95 LEU CG 3.82 &rst iat= 1457, 1463, r1= 3.32, r2= 3.82, r3= 8.22, r4= 8.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HD1 HD2 45 VAL H 4.65 &rst iat= -1, 705, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 692, 701, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 TYR HB2 45 VAL H 5.05 &rst iat= 688, 705, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 18 PHE HA 45 VAL H 5.50 &rst iat= 254, 705, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR HD2 HD1 60 GLN H 4.70 &rst iat= -1, 942, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, igr1= 938, 929, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 GLU HA 60 GLN H 3.91 &rst iat= 889, 942, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 60 GLN H 3.45 &rst iat= -1, 942, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, igr1= 925, 926, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HG 3HG 60 GLN H 3.73 &rst iat= 942, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, igr1= 0, igr2= 949, 950, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN 2HB 3HB 60 GLN H 2.91 &rst iat= 942, -1, r1= 2.77, r2= 3.27, r3= 3.27, r4= 3.77, igr1= 0, igr2= 946, 947, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 60 GLN H 5.22 &rst iat= 942, -1, r1= 5.77, r2= 6.27, r3= 6.27, r4= 6.77, igr1= 0, igr2= 963, 964, 965, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS H 31 LYS HB3 3.31 &rst iat= 459, 464, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS H 33 LEU CG 5.50 &rst iat= 459, 506, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS H 33 LEU HG 5.50 &rst iat= 459, 507, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 CYS H 28 ARG H 4.90 &rst iat= 383, 410, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG H 30 GLU H 5.28 &rst iat= 410, 444, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 VAL H 28 ARG H 3.43 &rst iat= 394, 410, r1= 2.93, r2= 3.43, r3= 3.43, r4= 3.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG H 29 ALA H 3.36 &rst iat= 410, 434, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 25 TYR HA 28 ARG H 3.67 &rst iat= 364, 410, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG 3HD 2HD 28 ARG H 4.77 &rst iat= 410, -1, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85, igr1= 0, igr2= 421, 420, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL HB 28 ARG H 2.73 &rst iat= 398, 410, r1= 2.23, r2= 2.73, r3= 2.73, r4= 3.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG H 28 ARG HG3 4.18 &rst iat= 410, 418, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 ARG H 28 ARG HG2 4.69 &rst iat= 410, 417, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 28 ARG H 5.17 &rst iat= 410, -1, r1= 5.71, r2= 6.21, r3= 6.21, r4= 6.71, igr1= 0, igr2= 438, 440, 439, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG1 2HG1 1HG1 28 ARG H 4.51 &rst iat= -1, 410, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92, igr1= 402, 401, 400, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA H 31 LYS H 4.78 &rst iat= 434, 459, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HG3 31 LYS H 5.50 &rst iat= 452, 459, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HB 3HB 31 LYS H 3.49 &rst iat= -1, 459, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, igr1= 448, 449, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS H 31 LYS HB2 3.03 &rst iat= 459, 463, r1= 2.53, r2= 3.03, r3= 3.03, r4= 3.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS 3HG 2HG 31 LYS H 4.31 &rst iat= 459, -1, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, igr1= 0, igr2= 467, 466, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 27 VAL 3HG2 2HG2 1HG2 31 LYS H 5.09 &rst iat= -1, 459, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61, igr1= 406, 405, 404, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 LYS H 47 LYS HB3 4.02 &rst iat= 733, 738, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR H 47 LYS H 5.50 &rst iat= 684, 733, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL H 47 LYS H 4.96 &rst iat= 705, 733, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB3 47 LYS H 4.31 &rst iat= 689, 733, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 TYR HB2 47 LYS H 4.56 &rst iat= 688, 733, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS H 47 LYS HB2 3.50 &rst iat= 733, 737, r1= 3.00, r2= 3.50, r3= 3.50, r4= 4.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS H 47 LYS HG3 4.14 &rst iat= 733, 741, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS H 47 LYS HG2 4.06 &rst iat= 733, 740, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP H 88 LYS H 3.25 &rst iat= 1341, 1353, r1= 2.75, r2= 3.25, r3= 3.25, r4= 3.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA H 87 ASP H 4.08 &rst iat= 1312, 1341, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 87 ASP H 3.20 &rst iat= 1322, 1341, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP H 87 ASP HB3 3.14 &rst iat= 1341, 1346, r1= 2.64, r2= 3.14, r3= 3.14, r4= 3.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP H 87 ASP HB2 3.06 &rst iat= 1341, 1345, r1= 2.56, r2= 3.06, r3= 3.06, r4= 3.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU HB2 87 ASP H 3.37 &rst iat= 1326, 1341, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA 2HB 1HB 3HB 87 ASP H 4.79 &rst iat= -1, 1341, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 1317, 1316, 1318, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 ASP H 92 LEU HB2 3.68 &rst iat= 1341, 1423, r1= 3.18, r2= 3.68, r3= 3.68, r4= 4.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP H 92 LEU CG 4.15 &rst iat= 1341, 1425, r1= 3.65, r2= 4.15, r3= 8.55, r4= 9.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN H 76 PHE H 5.17 &rst iat= 1177, 1191, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN H 75 ASN HB3 3.93 &rst iat= 1177, 1182, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 ASN HA 75 ASN H 5.28 &rst iat= 1158, 1177, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HB3 75 ASN H 4.65 &rst iat= 1122, 1177, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 GLY H 75 ASN H 3.44 &rst iat= 1170, 1177, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE H 75 ASN H 3.61 &rst iat= 1137, 1177, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN H 75 ASN HD22 4.79 &rst iat= 1177, 1187, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN H 75 ASN HD21 4.95 &rst iat= 1177, 1186, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HA 75 ASN H 4.63 &rst iat= 1119, 1177, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 ASN H 75 ASN HB2 3.10 &rst iat= 1177, 1181, r1= 2.60, r2= 3.10, r3= 3.10, r4= 3.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE HB 75 ASN H 5.15 &rst iat= 1141, 1177, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 ASN HB3 75 ASN H 4.97 &rst iat= 1161, 1177, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 48 MET H 51 GLY H 4.85 &rst iat= 755, 798, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS H 48 MET H 3.11 &rst iat= 733, 755, r1= 2.61, r2= 3.11, r3= 3.11, r4= 3.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL HA 48 MET H 4.01 &rst iat= 707, 755, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS HB3 48 MET H 4.69 &rst iat= 738, 755, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS HB2 48 MET H 4.27 &rst iat= 737, 755, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS HG3 48 MET H 5.01 &rst iat= 741, 755, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 47 LYS HG2 48 MET H 5.50 &rst iat= 740, 755, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE 3HG1 2HG1 72 ILE H 4.89 &rst iat= 1137, -1, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 0, igr2= 1148, 1147, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 63 LYS 3HD 2HD 64 HID H 5.50 &rst iat= -1, 1012, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1001, 1000, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR H 64 HID H 5.18 &rst iat= 921, 1012, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS H 64 HID H 3.55 &rst iat= 990, 1012, r1= 3.05, r2= 3.55, r3= 3.55, r4= 4.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR HD1 HD2 64 HID H 5.43 &rst iat= -1, 1012, r1= 5.59, r2= 6.09, r3= 6.09, r4= 6.59, igr1= 977, 986, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 TYR HA 64 HID H 3.18 &rst iat= 923, 1012, r1= 2.68, r2= 3.18, r3= 3.18, r4= 3.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 64 HID H 4.99 &rst iat= -1, 1012, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 925, 926, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 64 HID 2HB 3HB 64 HID H 3.40 &rst iat= 1012, -1, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, igr1= 0, igr2= 1016, 1017, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 62 TYR HB3 64 HID H 4.85 &rst iat= 974, 1012, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR HB2 64 HID H 4.19 &rst iat= 973, 1012, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS 2HB 3HB 64 HID H 4.43 &rst iat= -1, 1012, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 994, 995, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 ILE H 74 GLY H 4.71 &rst iat= 1137, 1170, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HB2 72 ILE H 4.52 &rst iat= 1121, 1137, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE H 76 PHE HA 4.65 &rst iat= 1137, 1193, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE H 75 ASN HB2 4.48 &rst iat= 1137, 1181, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HB3 72 ILE H 3.95 &rst iat= 1122, 1137, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE H 72 ILE HB 3.37 &rst iat= 1137, 1141, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL 3HG2 2HG2 1HG2 55 ARG H 5.50 &rst iat= -1, 856, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 717, 716, 715, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 LYS H 33 LEU H 4.95 &rst iat= 459, 500, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU HA 33 LEU H 4.29 &rst iat= 446, 500, r1= 3.79, r2= 4.29, r3= 4.29, r4= 4.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID 2HB 3HB 33 LEU H 5.18 &rst iat= 500, -1, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31, igr1= 0, igr2= 523, 524, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU H 33 LEU HB2 2.91 &rst iat= 500, 504, r1= 2.41, r2= 2.91, r3= 2.91, r4= 3.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU H 33 LEU HB3 3.71 &rst iat= 500, 505, r1= 3.21, r2= 3.71, r3= 3.71, r4= 4.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 33 LEU H 4.93 &rst iat= -1, 500, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU H 33 LEU CG 4.18 &rst iat= 500, 506, r1= 3.68, r2= 4.18, r3= 8.58, r4= 9.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU H 33 LEU HG 4.01 &rst iat= 500, 507, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 33 LEU H 5.31 &rst iat= 500, -1, r1= 5.88, r2= 6.38, r3= 6.38, r4= 6.88, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU HA 86 LEU H 3.94 &rst iat= 1280, 1322, r1= 3.44, r2= 3.94, r3= 3.94, r4= 4.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 87 ASP HB3 5.03 &rst iat= 1322, 1346, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 87 ASP HB2 5.33 &rst iat= 1322, 1345, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 86 LEU HB2 3.09 &rst iat= 1322, 1326, r1= 2.59, r2= 3.09, r3= 3.09, r4= 3.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 86 LEU HG 3.22 &rst iat= 1322, 1329, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 86 LEU HB3 3.59 &rst iat= 1322, 1327, r1= 3.09, r2= 3.59, r3= 3.59, r4= 4.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 LEU H 86 LEU CG 4.01 &rst iat= 1322, 1328, r1= 3.51, r2= 4.01, r3= 8.41, r4= 8.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID H 35 ALA H 3.31 &rst iat= 519, 536, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU H 35 ALA H 4.75 &rst iat= 500, 536, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 35 ALA H 36 ARG H 3.12 &rst iat= 536, 546, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU HA 35 ALA H 4.03 &rst iat= 483, 536, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HA 35 ALA H 4.53 &rst iat= 502, 536, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID 2HB 3HB 35 ALA H 3.54 &rst iat= -1, 536, r1= 3.47, r2= 3.97, r3= 3.97, r4= 4.47, igr1= 523, 524, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU HB3 35 ALA H 5.15 &rst iat= 486, 536, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 35 ALA 1HB 3HB 2HB 35 ALA H 3.02 &rst iat= 536, -1, r1= 3.13, r2= 3.63, r3= 3.63, r4= 4.13, igr1= 0, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 35 ALA H 5.50 &rst iat= -1, 536, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU CG 35 ALA H 5.50 &rst iat= 506, 536, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID HD2 35 ALA H 5.50 &rst iat= 532, 536, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID 2HB 3HB 34 HID H 3.00 &rst iat= 519, -1, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, igr1= 0, igr2= 523, 524, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU CG 34 HID H 5.50 &rst iat= 506, 519, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 GLN H 55 ARG H 5.39 &rst iat= 820, 856, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 GLU HA 55 ARG H 4.00 &rst iat= 807, 856, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG H 55 ARG HD2 5.11 &rst iat= 856, 866, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 VAL HB 55 ARG H 5.50 &rst iat= 709, 856, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG 3HB 2HB 55 ARG H 3.20 &rst iat= 856, -1, r1= 3.09, r2= 3.59, r3= 3.59, r4= 4.09, igr1= 0, igr2= 861, 860, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 ARG H 55 ARG HG2 4.03 &rst iat= 856, 863, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU HB2 55 ARG H 4.19 &rst iat= 841, 856, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 55 ARG H 5.50 &rst iat= -1, 856, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 850, 851, 852, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 LYS H 93 ASP H 4.08 &rst iat= 1397, 1438, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP H 95 LEU H 4.53 &rst iat= 1438, 1457, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP H 96 LEU H 5.01 &rst iat= 1438, 1476, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 93 ASP H 5.39 &rst iat= 1343, 1438, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS HA 93 ASP H 5.25 &rst iat= 1399, 1438, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP H 93 ASP HB3 3.50 &rst iat= 1438, 1443, r1= 3.00, r2= 3.50, r3= 3.50, r4= 4.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP H 93 ASP HB2 3.04 &rst iat= 1438, 1442, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HB3 93 ASP H 3.33 &rst iat= 1424, 1438, r1= 2.83, r2= 3.33, r3= 3.33, r4= 3.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HG 93 ASP H 4.42 &rst iat= 1426, 1438, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HB2 93 ASP H 3.90 &rst iat= 1423, 1438, r1= 3.40, r2= 3.90, r3= 3.90, r4= 4.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU CG 93 ASP H 4.56 &rst iat= 1425, 1438, r1= 4.06, r2= 4.56, r3= 8.96, r4= 9.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU H 86 LEU H 4.43 &rst iat= 1297, 1322, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA H 86 LEU H 3.31 &rst iat= 1312, 1322, r1= 2.81, r2= 3.31, r3= 3.31, r4= 3.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU H 34 HID H 3.48 &rst iat= 500, 519, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 32 LEU H 34 HID H 4.56 &rst iat= 481, 519, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID H 34 HID HD2 4.59 &rst iat= 519, 532, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 LYS HA 34 HID H 3.97 &rst iat= 461, 519, r1= 3.47, r2= 3.97, r3= 3.97, r4= 4.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HB2 34 HID H 3.59 &rst iat= 504, 519, r1= 3.09, r2= 3.59, r3= 3.59, r4= 4.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 35 ALA 1HB 3HB 2HB 34 HID H 5.19 &rst iat= 519, -1, r1= 5.73, r2= 6.23, r3= 6.23, r4= 6.73, igr1= 0, igr2= 540, 542, 541, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 33 LEU HB3 34 HID H 4.15 &rst iat= 505, 519, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 3HD1 1HD1 2HD1 34 HID H 4.69 &rst iat= 519, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 0, igr2= 633, 631, 632, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 34 HID H 35 ALA HA 5.50 &rst iat= 519, 538, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU H 85 ALA HA 5.50 &rst iat= 1297, 1314, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 GLU 3HG 2HG 84 GLU H 3.30 &rst iat= 1297, -1, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, igr1= 0, igr2= 1305, 1304, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU HB3 84 GLU H 2.83 &rst iat= 1283, 1297, r1= 2.33, r2= 2.83, r3= 2.83, r4= 3.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU HG 84 GLU H 4.16 &rst iat= 1285, 1297, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 LEU 2HD2 3HD2 1HD2 84 GLU H 5.16 &rst iat= -1, 1297, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70, igr1= 1292, 1293, 1291, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 LEU 2HD1 1HD1 3HD1 84 GLU H 5.16 &rst iat= -1, 1297, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70, igr1= 1288, 1287, 1289, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 63 LYS 2HB 3HB 63 LYS H 3.72 &rst iat= 990, -1, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, igr1= 0, igr2= 994, 995, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 GLN H 63 LYS H 5.48 &rst iat= 942, 990, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR H 63 LYS H 3.07 &rst iat= 969, 990, r1= 2.57, r2= 3.07, r3= 3.07, r4= 3.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN HA 63 LYS H 4.82 &rst iat= 944, 990, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS H 63 LYS HA 2.86 &rst iat= 990, 992, r1= 2.36, r2= 2.86, r3= 2.86, r4= 3.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR 2HB 3HB 63 LYS H 5.41 &rst iat= -1, 990, r1= 5.57, r2= 6.07, r3= 6.07, r4= 6.57, igr1= 925, 926, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 62 TYR HB3 63 LYS H 5.22 &rst iat= 974, 990, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR HB2 63 LYS H 4.40 &rst iat= 973, 990, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS 3HD 2HD 63 LYS H 4.35 &rst iat= 990, -1, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, igr1= 0, igr2= 1001, 1000, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 63 LYS H 63 LYS HG3 4.43 &rst iat= 990, 998, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS H 63 LYS HG2 4.15 &rst iat= 990, 997, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 ALA HA 63 LYS H 5.17 &rst iat= 961, 990, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL H 16 VAL H 5.21 &rst iat= 204, 220, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU H 91 LYS H 4.69 &rst iat= 1375, 1397, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 91 LYS H 4.68 &rst iat= 1343, 1397, r1= 4.18, r2= 4.68, r3= 4.68, r4= 5.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS H 91 LYS HB3 3.42 &rst iat= 1397, 1402, r1= 2.92, r2= 3.42, r3= 3.42, r4= 3.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS H 91 LYS HB2 3.02 &rst iat= 1397, 1401, r1= 2.52, r2= 3.02, r3= 3.02, r4= 3.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS 3HG 2HG 91 LYS H 3.62 &rst iat= 1397, -1, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, igr1= 0, igr2= 1405, 1404, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 LEU HB3 91 LYS H 4.31 &rst iat= 1327, 1397, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL H 41 THR H 4.80 &rst iat= 204, 637, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS H 15 VAL H 3.51 &rst iat= 182, 204, r1= 3.01, r2= 3.51, r3= 3.51, r4= 4.01, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL H 40 ILE HA 3.73 &rst iat= 204, 620, r1= 3.23, r2= 3.73, r3= 3.73, r4= 4.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB3 15 VAL H 3.92 &rst iat= 173, 204, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN HB2 15 VAL H 4.19 &rst iat= 172, 204, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HB3 15 VAL H 3.38 &rst iat= 187, 204, r1= 2.88, r2= 3.38, r3= 3.38, r4= 3.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 14 LYS HB2 15 VAL H 3.91 &rst iat= 186, 204, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL H 15 VAL HB 3.36 &rst iat= 204, 208, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL H 15 VAL CB 3.51 &rst iat= 204, 207, r1= 3.01, r2= 3.51, r3= 7.91, r4= 8.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN H 61 ALA H 3.48 &rst iat= 942, 959, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR H 61 ALA H 5.45 &rst iat= 921, 959, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 ALA H 63 LYS H 4.54 &rst iat= 959, 990, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN 2HG 3HG 61 ALA H 4.83 &rst iat= -1, 959, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92, igr1= 949, 950, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 61 ALA H 3.16 &rst iat= 959, -1, r1= 3.29, r2= 3.79, r3= 3.79, r4= 4.29, igr1= 0, igr2= 963, 964, 965, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS H 11 LYS HB3 3.71 &rst iat= 139, 144, r1= 3.21, r2= 3.71, r3= 3.71, r4= 4.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU H 31 LYS H 3.34 &rst iat= 444, 459, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA H 30 GLU H 3.40 &rst iat= 434, 444, r1= 2.90, r2= 3.40, r3= 3.40, r4= 3.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU H 30 GLU HG3 3.37 &rst iat= 444, 452, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HB 3HB 30 GLU H 3.16 &rst iat= 444, -1, r1= 3.05, r2= 3.55, r3= 3.55, r4= 4.05, igr1= 0, igr2= 448, 449, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU H 30 GLU HG2 3.95 &rst iat= 444, 451, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 1HB 3HB 2HB 30 GLU H 3.62 &rst iat= -1, 444, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, igr1= 438, 440, 439, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS H 13 ASN H 5.24 &rst iat= 139, 168, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 11 LYS H 5.50 &rst iat= 139, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE H 11 LYS H 3.51 &rst iat= 120, 139, r1= 3.01, r2= 3.51, r3= 3.51, r4= 4.01, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS H 12 GLY H 3.16 &rst iat= 139, 161, r1= 2.66, r2= 3.16, r3= 3.16, r4= 3.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 8 SER HA 11 LYS H 4.40 &rst iat= 94, 139, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET HA 11 LYS H 4.91 &rst iat= 105, 139, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS H 12 GLY HA2 5.05 &rst iat= 139, 163, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS H 11 LYS HB2 3.17 &rst iat= 139, 143, r1= 2.67, r2= 3.17, r3= 3.17, r4= 3.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS 3HD 2HD 11 LYS H 3.78 &rst iat= 139, -1, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, igr1= 0, igr2= 150, 149, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 LYS 3HG 2HG 11 LYS H 4.14 &rst iat= 139, -1, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, igr1= 0, igr2= 147, 146, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HG1 3HG1 11 LYS H 3.95 &rst iat= -1, 139, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, igr1= 130, 131, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 1HG2 2HG2 3HG2 11 LYS H 5.50 &rst iat= -1, 139, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 126, 127, 128, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 11 LYS H 4.99 &rst iat= -1, 139, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 134, 133, 135, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 39 ASP H 40 ILE H 4.21 &rst iat= 606, 618, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE H 41 THR H 4.72 &rst iat= 618, 637, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP HA 40 ILE H 2.98 &rst iat= 608, 618, r1= 2.48, r2= 2.98, r3= 2.98, r4= 3.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP HB2 40 ILE H 4.69 &rst iat= 610, 618, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP HB3 40 ILE H 4.71 &rst iat= 611, 618, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE H 40 ILE HB 3.67 &rst iat= 618, 622, r1= 3.17, r2= 3.67, r3= 3.67, r4= 4.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 15 VAL CB 40 ILE H 4.84 &rst iat= 207, 618, r1= 4.34, r2= 4.84, r3= 9.24, r4= 9.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE 2HG2 3HG2 1HG2 40 ILE H 3.37 &rst iat= 618, -1, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, igr1= 0, igr2= 625, 626, 624, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 VAL HB 40 ILE H 5.03 &rst iat= 208, 618, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 GLY H 96 LEU H 5.21 &rst iat= 1450, 1476, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 LEU HA 96 LEU H 4.33 &rst iat= 1421, 1476, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 GLY HA3 96 LEU H 5.06 &rst iat= 1453, 1476, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU HB2 96 LEU H 3.57 &rst iat= 1461, 1476, r1= 3.07, r2= 3.57, r3= 3.57, r4= 4.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU H 96 LEU HB2 3.03 &rst iat= 1476, 1480, r1= 2.53, r2= 3.03, r3= 3.03, r4= 3.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU H 96 LEU HG 3.29 &rst iat= 1476, 1483, r1= 2.79, r2= 3.29, r3= 3.29, r4= 3.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU HB3 96 LEU H 3.95 &rst iat= 1462, 1476, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LEU CG 96 LEU H 4.68 &rst iat= 1463, 1476, r1= 4.18, r2= 4.68, r3= 9.08, r4= 9.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 LEU H 96 LEU CG 4.10 &rst iat= 1476, 1482, r1= 3.60, r2= 4.10, r3= 8.50, r4= 9.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID H 36 ARG H 5.04 &rst iat= 519, 546, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID HA 36 ARG H 4.33 &rst iat= 521, 546, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 36 ARG 2HD 3HD 36 ARG H 4.37 &rst iat= 546, -1, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, igr1= 0, igr2= 556, 557, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG H 36 ARG HB2 3.26 &rst iat= 546, 550, r1= 2.76, r2= 3.26, r3= 3.26, r4= 3.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 35 ALA 1HB 3HB 2HB 36 ARG H 3.83 &rst iat= -1, 546, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 540, 542, 541, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 32 LEU 2HD1 3HD1 1HD1 36 ARG H 4.68 &rst iat= -1, 546, r1= 5.12, r2= 5.62, r3= 5.62, r4= 6.12, igr1= 491, 492, 490, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 GLU H 89 GLU HB3 3.69 &rst iat= 1375, 1380, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS H 89 GLU H 3.49 &rst iat= 1353, 1375, r1= 2.99, r2= 3.49, r3= 3.49, r4= 3.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 ALA HA 89 GLU H 4.76 &rst iat= 1314, 1375, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU H 89 GLU HG3 3.72 &rst iat= 1375, 1383, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU H 89 GLU HB2 2.96 &rst iat= 1375, 1379, r1= 2.46, r2= 2.96, r3= 2.96, r4= 3.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 LYS 3HG 2HG 89 GLU H 4.90 &rst iat= -1, 1375, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, igr1= 1361, 1360, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 13 ASN H 14 LYS H 4.56 &rst iat= 168, 182, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN H 13 ASN HB3 4.01 &rst iat= 168, 173, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 13 ASN H 13 ASN HB2 3.87 &rst iat= 168, 172, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 12 GLY H 13 ASN H 3.30 &rst iat= 161, 168, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 VAL 1HG2 3HG2 2HG2 13 ASN H 3.31 &rst iat= 168, -1, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, igr1= 0, igr2= 230, 232, 231, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 VAL 3HG1 2HG1 1HG1 13 ASN H 5.20 &rst iat= 168, -1, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74, igr1= 0, igr2= 228, 227, 226, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE H 10 ILE HB 3.92 &rst iat= 120, 124, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 7 ALA H 10 ILE H 5.50 &rst iat= 82, 120, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE H 18 PHE HZ 5.50 &rst iat= 120, 264, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET H 10 ILE H 3.56 &rst iat= 103, 120, r1= 3.06, r2= 3.56, r3= 3.56, r4= 4.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET HG2 10 ILE H 5.50 &rst iat= 110, 120, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET 2HB 3HB 10 ILE H 3.90 &rst iat= -1, 120, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, igr1= 107, 108, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HG1 3HG1 10 ILE H 3.30 &rst iat= 120, -1, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, igr1= 0, igr2= 130, 131, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 1HG2 2HG2 3HG2 10 ILE H 4.79 &rst iat= 120, -1, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 0, igr2= 126, 127, 128, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 10 ILE H 3.72 &rst iat= 120, -1, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 0, igr2= 134, 133, 135, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG H 37 THR H 2.83 &rst iat= 546, 570, r1= 2.33, r2= 2.83, r3= 2.83, r4= 3.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 35 ALA H 37 THR H 4.47 &rst iat= 536, 570, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 35 ALA HA 37 THR H 5.24 &rst iat= 538, 570, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 37 THR H 37 THR HB 3.83 &rst iat= 570, 574, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 33 LEU HA 37 THR H 4.93 &rst iat= 502, 570, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 37 THR H 92 LEU CG 4.97 &rst iat= 570, 1425, r1= 4.47, r2= 4.97, r3= 9.37, r4= 9.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 34 HID H 37 THR H 5.28 &rst iat= 519, 570, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 37 THR H 38 LYS H 4.49 &rst iat= 570, 584, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 36 ARG 2HD 3HD 37 THR H 4.81 &rst iat= -1, 570, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 556, 557, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 36 ARG HB3 37 THR H 4.10 &rst iat= 551, 570, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 36 ARG HB2 37 THR H 3.83 &rst iat= 550, 570, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 60 GLN H 62 TYR H 5.29 &rst iat= 942, 969, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR H 64 HID H 4.60 &rst iat= 969, 1012, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 ILE HA 62 TYR H 4.54 &rst iat= 904, 969, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR H 63 LYS HA 4.35 &rst iat= 969, 992, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR H 62 TYR HB3 4.17 &rst iat= 969, 974, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 TYR H 62 TYR HB2 3.77 &rst iat= 969, 973, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 63 LYS 2HB 3HB 62 TYR H 5.32 &rst iat= 969, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 0, igr2= 994, 995, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 ALA 1HB 2HB 3HB 62 TYR H 3.73 &rst iat= -1, 969, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 963, 964, 965, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 62 TYR HE2 HE1 62 TYR H 5.50 &rst iat= 969, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 984, 979, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 67 VAL H 68 PRO HA 5.12 &rst iat= 1058, 1084, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 THR HA 67 VAL H 2.88 &rst iat= 1046, 1058, r1= 2.38, r2= 2.88, r3= 2.88, r4= 3.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG HG3 56 GLY H 4.75 &rst iat= 864, 880, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU H 56 GLY H 4.37 &rst iat= 837, 880, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 GLY H 57 GLU H 3.54 &rst iat= 880, 887, r1= 3.04, r2= 3.54, r3= 3.54, r4= 4.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 GLY H 57 GLU HG2 5.50 &rst iat= 880, 894, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 ARG 3HB 2HB 56 GLY H 3.49 &rst iat= -1, 880, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, igr1= 861, 860, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 8 SER H 10 ILE H 5.50 &rst iat= 92, 120, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 8 SER H 9 MET H 3.45 &rst iat= 92, 103, r1= 2.95, r2= 3.45, r3= 3.45, r4= 3.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 SER HA 8 SER H 5.16 &rst iat= 54, 92, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 8 SER 3HB 2HB 8 SER H 3.26 &rst iat= 92, -1, r1= 3.16, r2= 3.66, r3= 3.66, r4= 4.16, igr1= 0, igr2= 97, 96, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA 2HB 3HB 1HB 8 SER H 3.88 &rst iat= -1, 92, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, igr1= 87, 88, 86, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 7 ALA H 8 SER H 3.72 &rst iat= 82, 92, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 8 SER H 9 MET HG2 5.50 &rst iat= 92, 110, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLY HA2 79 GLY H 3.15 &rst iat= 1232, 1237, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 79 GLY H 80 CYS H 5.50 &rst iat= 1237, 1244, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ILE 2HD1 3HD1 1HD1 79 GLY H 5.50 &rst iat= -1, 1237, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1112, 1113, 1111, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL HA 51 GLY H 4.98 &rst iat= 707, 798, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 GLU H 51 GLY H 3.89 &rst iat= 783, 798, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 GLY H 52 GLU H 3.84 &rst iat= 798, 805, r1= 3.34, r2= 3.84, r3= 3.84, r4= 4.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 SER HA 51 GLY H 4.64 &rst iat= 774, 798, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 SER 2HB 3HB 51 GLY H 5.40 &rst iat= -1, 798, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 776, 777, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 VAL HB 51 GLY H 4.48 &rst iat= 709, 798, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 GLU HB3 51 GLY H 5.03 &rst iat= 788, 798, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LEU 1HD2 2HD2 3HD2 51 GLY H 5.43 &rst iat= 798, -1, r1= 6.02, r2= 6.52, r3= 6.52, r4= 7.02, igr1= 0, igr2= 850, 851, 852, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 LYS H 90 GLY H 4.61 &rst iat= 1353, 1390, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU H 90 GLY H 3.30 &rst iat= 1375, 1390, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 GLY H 92 LEU H 4.24 &rst iat= 1390, 1419, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 ASP HA 90 GLY H 4.36 &rst iat= 1343, 1390, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 GLU HB2 90 GLY H 4.15 &rst iat= 1379, 1390, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 GLY H 91 LYS HB2 4.88 &rst iat= 1390, 1401, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 THR H 67 VAL H 4.89 &rst iat= 1044, 1058, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 TYR HE1 HE2 66 THR H 5.39 &rst iat= -1, 1044, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55, igr1= 931, 936, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 THR H 66 THR HB 4.21 &rst iat= 1044, 1048, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 65 GLU 2HG 3HG 66 THR H 5.50 &rst iat= -1, 1044, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1036, 1037, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 65 GLU H 66 THR H 3.90 &rst iat= 1029, 1044, r1= 3.40, r2= 3.90, r3= 3.90, r4= 4.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 65 GLU HB3 66 THR H 4.60 &rst iat= 1034, 1044, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 65 GLU HB2 66 THR H 4.39 &rst iat= 1033, 1044, r1= 3.89, r2= 4.39, r3= 4.39, r4= 4.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 LYS HA 94 GLY H 4.89 &rst iat= 1399, 1450, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HB3 94 GLY H 4.35 &rst iat= 1443, 1450, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 ASP HB2 94 GLY H 3.89 &rst iat= 1442, 1450, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE H 12 GLY H 5.26 &rst iat= 120, 161, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 MET HA 12 GLY H 4.89 &rst iat= 105, 161, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS HB3 12 GLY H 4.87 &rst iat= 144, 161, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS HB2 12 GLY H 4.80 &rst iat= 143, 161, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS 3HD 2HD 12 GLY H 5.50 &rst iat= -1, 161, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 150, 149, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 ASN HB3 74 GLY H 5.19 &rst iat= 1161, 1170, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE HA 74 GLY H 4.61 &rst iat= 1139, 1170, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 LYS HA 74 GLY H 5.36 &rst iat= 141, 1170, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 PHE HB3 74 GLY H 5.09 &rst iat= 1122, 1170, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ILE HB 74 GLY H 5.29 &rst iat= 124, 1170, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 ILE 3HG2 2HG2 1HG2 74 GLY H 5.50 &rst iat= -1, 1170, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1145, 1144, 1143, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ILE 2HD1 1HD1 3HD1 74 GLY H 5.50 &rst iat= -1, 1170, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 134, 133, 135, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end
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