NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
598682 | 2mxn | 19736 | cing | 1-original | 1 | AMBER | distance | NOE | simple |
# # 2 THR HB 3 SER HA 5.13 &rst iat= 19, 31, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 ILE 3HG1 2HG1 5 ILE H 5.00 &rst iat= 47, -1, r1= 5.11, r2= 5.61, r3= 5.61, r4= 6.11, igr1= 0, igr2= 58, 57, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 5 ILE H 6 GLY H 4.98 &rst iat= 47, 66, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 5 ILE 1HG2 3HG2 2HG2 5 ILE 3HG1 2HG1 3.14 &rst iat= -1, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, igr1= 53, 55, 54, igr2= 58, 57, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 8 ASP HA 9 VAL CB 4.76 &rst iat= 82, 95, r1= 4.26, r2= 4.76, r3= 9.16, r4= 9.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 8 ASP HB3 9 VAL H 5.50 &rst iat= 85, 92, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 VAL HA 9 VAL CB 3.98 &rst iat= 94, 95, r1= 3.48, r2= 3.98, r3= 8.38, r4= 8.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 9 VAL CB 10 ARG HA 5.32 &rst iat= 95, 110, r1= 4.82, r2= 5.32, r3= 9.72, r4= 10.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 10 ARG 3HD 2HD 9 VAL CB 3.49 &rst iat= 95, -1, r1= 3.42, r2= 3.92, r3= 8.32, r4= 8.82, igr1= 0, igr2= 119, 118, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ARG 3HG 2HG 9 VAL CB 4.97 &rst iat= 95, -1, r1= 5.08, r2= 5.58, r3= 9.98, r4= 10.48, igr1= 0, igr2= 116, 115, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ARG 3HG 2HG 10 ARG HA 4.05 &rst iat= 110, -1, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, igr1= 0, igr2= 116, 115, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ARG 3HB 2HB 10 ARG 3HD 2HD 3.70 &rst iat= -1, -1, r1= 3.65, r2= 4.15, r3= 8.55, r4= 9.05, igr1= 113, 112, igr2= 119, 118, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ARG 3HB 2HB 10 ARG 3HG 2HG 2.84 &rst iat= -1, -1, r1= 2.69, r2= 3.19, r3= 7.59, r4= 8.09, igr1= 113, 112, igr2= 116, 115, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 10 ARG 3HG 2HG 10 ARG 3HD 2HD 2.85 &rst iat= -1, -1, r1= 2.70, r2= 3.20, r3= 7.60, r4= 8.10, igr1= 116, 115, igr2= 119, 118, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 11 ASP H 11 ASP HB2 4.11 &rst iat= 132, 136, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 ASP H 12 ILE H 5.50 &rst iat= 132, 144, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 ASP HA 12 ILE H 3.02 &rst iat= 134, 144, r1= 2.52, r2= 3.02, r3= 3.02, r4= 3.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 11 ASP HA 12 ILE HA 4.82 &rst iat= 134, 146, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 12 ILE H 13 GLU H 5.16 &rst iat= 144, 163, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 12 ILE 2HD1 1HD1 3HD1 12 ILE HA 4.17 &rst iat= 146, -1, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 0, igr2= 158, 157, 159, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 12 ILE HA 13 GLU H 2.91 &rst iat= 146, 163, r1= 2.41, r2= 2.91, r3= 2.91, r4= 3.41, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 12 ILE 2HD1 1HD1 3HD1 12 ILE HB 3.93 &rst iat= 148, -1, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, igr1= 0, igr2= 158, 157, 159, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 12 ILE 3HG2 2HG2 1HG2 12 ILE 2HD1 1HD1 3HD1 3.75 &rst iat= -1, -1, r1= 4.91, r2= 5.41, r3= 5.41, r4= 5.91, igr1= 152, 151, 150, igr2= 158, 157, 159, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 GLU 2HB 3HB 13 GLU HA 4.29 &rst iat= 165, -1, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, igr1= 0, igr2= 182, 183, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 GLU 2HB 3HB 31 ASP HA 3.70 &rst iat= -1, 439, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, igr1= 182, 183, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 14 GLU 2HG 3HG 31 ASP HA 3.59 &rst iat= -1, 439, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, igr1= 185, 186, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 THR 1HG2 3HG2 2HG2 15 THR HA 3.81 &rst iat= 195, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 0, igr2= 199, 201, 200, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 15 THR HB 16 HID HA 4.93 &rst iat= 197, 209, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 16 HID 2HB 3HB 16 HID HA 2.89 &rst iat= 209, -1, r1= 2.74, r2= 3.24, r3= 3.24, r4= 3.74, igr1= 0, igr2= 211, 212, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 17 PRO 3HG 2HG 16 HID HA 5.50 &rst iat= 209, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 229, 228, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 HID 2HB 3HB 17 PRO 3HG 2HG 4.26 &rst iat= -1, -1, r1= 4.28, r2= 4.78, r3= 9.18, r4= 9.68, igr1= 211, 212, igr2= 229, 228, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 HID 2HB 3HB 31 ASP HB2 3.83 &rst iat= -1, 441, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, igr1= 211, 212, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 16 HID 2HB 3HB 31 ASP HB3 4.78 &rst iat= -1, 442, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 211, 212, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 18 ASP HB3 19 PHE HA 4.71 &rst iat= 243, 252, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 19 PHE 3HB 2HB 19 PHE H 3.86 &rst iat= 250, -1, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, igr1= 0, igr2= 255, 254, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 19 PHE H 20 GLN H 4.89 &rst iat= 250, 270, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 21 PRO 2HD 3HD 20 GLN HA 3.35 &rst iat= 272, -1, r1= 3.26, r2= 3.76, r3= 3.76, r4= 4.26, igr1= 0, igr2= 288, 289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 21 PRO 2HD 3HD 20 GLN HB2 4.78 &rst iat= 274, -1, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 0, igr2= 288, 289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 20 GLN HB3 21 PRO HA 5.50 &rst iat= 275, 297, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 21 PRO 2HD 3HD 20 GLN HB3 4.84 &rst iat= 275, -1, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 0, igr2= 288, 289, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 21 PRO 2HG 3HG 20 GLN HB3 3.97 &rst iat= 275, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 0, igr2= 291, 292, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 22 ARG H 22 ARG HG2 5.50 &rst iat= 301, 308, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 22 ARG H 22 ARG HG3 5.34 &rst iat= 301, 309, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 26 ALA 2HB 1HB 3HB 26 ALA H 4.07 &rst iat= 371, -1, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, igr1= 0, igr2= 376, 375, 377, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 26 ALA HA 27 ASP HA 5.24 &rst iat= 373, 383, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 ASP H 27 ASP HB2 4.13 &rst iat= 381, 385, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 ASP HB3 28 LEU H 4.31 &rst iat= 386, 393, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 27 ASP HB3 28 LEU HA 4.57 &rst iat= 386, 395, r1= 4.07, r2= 4.57, r3= 4.57, r4= 5.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU H 28 LEU HB2 3.57 &rst iat= 393, 397, r1= 3.07, r2= 3.57, r3= 3.57, r4= 4.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU H 28 LEU HB3 3.84 &rst iat= 393, 398, r1= 3.34, r2= 3.84, r3= 3.84, r4= 4.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU H 28 LEU CG 4.73 &rst iat= 393, 399, r1= 4.23, r2= 4.73, r3= 9.13, r4= 9.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU H 29 ALA HA 5.50 &rst iat= 393, 414, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HA 28 LEU HG 4.05 &rst iat= 395, 400, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HA 28 LEU CG 3.92 &rst iat= 395, 399, r1= 3.42, r2= 3.92, r3= 8.32, r4= 8.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HA 29 ALA H 2.45 &rst iat= 395, 412, r1= 1.95, r2= 2.45, r3= 2.45, r4= 2.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HB2 28 LEU CG 3.33 &rst iat= 397, 399, r1= 2.83, r2= 3.33, r3= 7.73, r4= 8.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HB2 29 ALA H 5.00 &rst iat= 397, 412, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HB3 28 LEU CG 3.27 &rst iat= 398, 399, r1= 2.77, r2= 3.27, r3= 7.67, r4= 8.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HB3 29 ALA H 4.05 &rst iat= 398, 412, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU HG 29 ALA H 5.50 &rst iat= 400, 412, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU CG 96 GLU HA 5.50 &rst iat= 399, 1470, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 GLU 2HG 3HG 28 LEU CG 4.92 &rst iat= 399, -1, r1= 5.02, r2= 5.52, r3= 9.92, r4= 10.42, igr1= 0, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 LEU CG 29 ALA H 4.52 &rst iat= 399, 412, r1= 4.02, r2= 4.52, r3= 8.92, r4= 9.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 28 LEU CG 29 ALA HA 5.04 &rst iat= 399, 414, r1= 4.54, r2= 5.04, r3= 9.44, r4= 9.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 28 LEU CG 4.84 &rst iat= 399, -1, r1= 5.31, r2= 5.81, r3= 10.21, r4= 10.71, igr1= 0, igr2= 417, 416, 418, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU 2HB 3HB 28 LEU CG 5.40 &rst iat= 399, -1, r1= 5.56, r2= 6.06, r3= 10.46, r4= 10.96, igr1= 0, igr2= 426, 427, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 28 LEU CG 33 ILE H 4.59 &rst iat= 399, 464, r1= 4.09, r2= 4.59, r3= 8.99, r4= 9.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 29 ALA H 2.75 &rst iat= 412, -1, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, igr1= 0, igr2= 417, 416, 418, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA HA 30 GLU H 2.76 &rst iat= 414, 422, r1= 2.26, r2= 2.76, r3= 2.76, r4= 3.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 29 ALA HA 30 GLU HA 4.71 &rst iat= 414, 424, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HB 3HB 29 ALA HA 4.53 &rst iat= 414, -1, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, igr1= 0, igr2= 426, 427, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 30 GLU H 3.37 &rst iat= -1, 422, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, igr1= 417, 416, 418, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 30 GLU 2HB 3HB 5.40 &rst iat= -1, -1, r1= 6.78, r2= 7.28, r3= 7.28, r4= 7.78, igr1= 417, 416, 418, igr2= 426, 427, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 30 GLU 2HG 3HG 5.15 &rst iat= -1, -1, r1= 5.68, r2= 6.18, r3= 10.58, r4= 11.08, igr1= 417, 416, 418, igr2= 429, 430, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 31 ASP HB2 4.90 &rst iat= -1, 441, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38, igr1= 417, 416, 418, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 29 ALA 2HB 1HB 3HB 32 GLU H 4.15 &rst iat= -1, 449, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 417, 416, 418, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU 2HB 3HB 30 GLU H 2.86 &rst iat= 422, -1, r1= 2.71, r2= 3.21, r3= 3.21, r4= 3.71, igr1= 0, igr2= 426, 427, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU 2HG 3HG 30 GLU H 4.34 &rst iat= 422, -1, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37, igr1= 0, igr2= 429, 430, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU H 31 ASP H 5.14 &rst iat= 422, 437, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HG 3HG 30 GLU HA 3.96 &rst iat= 424, -1, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, igr1= 0, igr2= 429, 430, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU HA 32 GLU H 4.86 &rst iat= 424, 449, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 30 GLU 2HB 3HB 31 ASP HB2 5.29 &rst iat= -1, 441, r1= 5.44, r2= 5.94, r3= 5.94, r4= 6.44, igr1= 426, 427, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 30 GLU 2HG 3HG 31 ASP HA 3.95 &rst iat= -1, 439, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, igr1= 429, 430, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 31 ASP H 31 ASP HB2 3.81 &rst iat= 437, 441, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 31 ASP H 32 GLU H 5.47 &rst iat= 437, 449, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP H 40 ILE H 3.05 &rst iat= 570, 582, r1= 2.55, r2= 3.05, r3= 3.05, r4= 3.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP H 42 ASP H 4.85 &rst iat= 570, 613, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP HA 42 ASP H 4.32 &rst iat= 572, 613, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP HA 43 THR H 5.50 &rst iat= 572, 625, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 39 ASP 3HB 2HB 40 ILE H 5.35 &rst iat= -1, 582, r1= 5.51, r2= 6.01, r3= 6.01, r4= 6.51, igr1= 575, 574, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 40 ILE H 41 ASP H 4.14 &rst iat= 582, 601, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE H 42 ASP H 5.14 &rst iat= 582, 613, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE HA 43 THR H 5.46 &rst iat= 584, 625, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 40 ILE HA 43 THR HB 4.48 &rst iat= 584, 629, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 40 ILE HA 5.50 &rst iat= 584, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 632, 631, 633, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 ASP H 41 ASP HB2 3.86 &rst iat= 601, 605, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 ASP H 41 ASP HB3 3.69 &rst iat= 601, 606, r1= 3.19, r2= 3.69, r3= 3.69, r4= 4.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 ASP H 42 ASP HB3 5.08 &rst iat= 601, 618, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 ASP H 43 THR H 4.88 &rst iat= 601, 625, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 41 ASP HA 44 ILE HG12 5.23 &rst iat= 603, 649, r1= 4.73, r2= 5.23, r3= 5.23, r4= 5.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 41 ASP HA 4.39 &rst iat= 603, -1, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77, igr1= 0, igr2= 653, 652, 654, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 ASP HB2 42 ASP H 4.03 &rst iat= 605, 613, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 41 ASP HB2 5.22 &rst iat= 605, -1, r1= 5.77, r2= 6.27, r3= 6.27, r4= 6.77, igr1= 0, igr2= 653, 652, 654, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 41 ASP HB3 42 ASP H 4.04 &rst iat= 606, 613, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP H 42 ASP HB2 2.90 &rst iat= 613, 617, r1= 2.40, r2= 2.90, r3= 2.90, r4= 3.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP H 42 ASP HB3 2.99 &rst iat= 613, 618, r1= 2.49, r2= 2.99, r3= 2.99, r4= 3.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP H 43 THR H 5.22 &rst iat= 613, 625, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP H 43 THR HB 5.50 &rst iat= 613, 629, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 LYS 2HB 3HB 42 ASP H 5.23 &rst iat= 613, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 0, igr2= 662, 663, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 ASP HA 43 THR HA 5.25 &rst iat= 615, 627, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP HA 45 LYS H 4.77 &rst iat= 615, 658, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP HA 45 LYS HG3 5.17 &rst iat= 615, 666, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 LYS 2HB 3HB 42 ASP HA 3.41 &rst iat= 615, -1, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33, igr1= 0, igr2= 662, 663, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 3HD 2HD 42 ASP HA 4.20 &rst iat= 615, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, igr1= 0, igr2= 669, 668, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 42 ASP HB2 43 THR H 4.42 &rst iat= 617, 625, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 42 ASP HB3 43 THR H 4.73 &rst iat= 618, 625, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 43 THR H 4.66 &rst iat= 625, -1, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 0, igr2= 632, 631, 633, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 43 THR H 5.28 &rst iat= 625, -1, r1= 5.84, r2= 6.34, r3= 6.34, r4= 6.84, igr1= 0, igr2= 645, 646, 647, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 43 THR HA 3.68 &rst iat= 627, -1, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, igr1= 0, igr2= 632, 631, 633, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR HA 46 SER H 4.59 &rst iat= 627, 680, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 THR HA 46 SER HB3 4.85 &rst iat= 627, 685, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 THR HA 47 GLU H 5.07 &rst iat= 627, 691, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 THR HB 44 ILE H 4.43 &rst iat= 629, 639, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 43 THR HB 44 ILE HA 5.50 &rst iat= 629, 641, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 43 THR HB 5.42 &rst iat= 629, -1, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 44 ILE H 4.55 &rst iat= -1, 639, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 632, 631, 633, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 44 ILE HG12 5.50 &rst iat= -1, 649, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 632, 631, 633, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 47 GLU H 4.80 &rst iat= -1, 691, r1= 5.26, r2= 5.76, r3= 5.76, r4= 6.26, igr1= 632, 631, 633, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 47 GLU 2HB 3HB 4.60 &rst iat= -1, -1, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70, igr1= 632, 631, 633, igr2= 695, 696, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 50 VAL 1HG1 3HG1 2HG1 4.47 &rst iat= -1, -1, r1= 5.95, r2= 6.45, r3= 6.45, r4= 6.95, igr1= 632, 631, 633, igr2= 740, 742, 741, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 43 THR 2HG2 1HG2 3HG2 50 VAL 1HG2 2HG2 3HG2 3.76 &rst iat= -1, -1, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92, igr1= 632, 631, 633, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE H 44 ILE HB 3.89 &rst iat= 639, 643, r1= 3.39, r2= 3.89, r3= 3.89, r4= 4.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE H 44 ILE HG12 4.70 &rst iat= 639, 649, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 44 ILE H 4.44 &rst iat= 639, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, igr1= 0, igr2= 653, 652, 654, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 44 ILE H 4.59 &rst iat= 639, -1, r1= 5.01, r2= 5.51, r3= 5.51, r4= 6.01, igr1= 0, igr2= 645, 646, 647, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE H 45 LYS H 3.36 &rst iat= 639, 658, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE H 47 GLU H 5.01 &rst iat= 639, 691, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 44 ILE HA 4.46 &rst iat= 641, -1, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, igr1= 0, igr2= 653, 652, 654, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 44 ILE HA 4.14 &rst iat= 641, -1, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 0, igr2= 645, 646, 647, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE HA 45 LYS HA 5.11 &rst iat= 641, 660, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE HA 50 VAL HB 5.50 &rst iat= 641, 738, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 44 ILE HA 4.92 &rst iat= 641, -1, r1= 5.41, r2= 5.91, r3= 5.91, r4= 6.41, igr1= 0, igr2= 740, 742, 741, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 44 ILE HA 3.83 &rst iat= 641, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE HB 110 ALA HA 5.23 &rst iat= 643, 1709, r1= 4.73, r2= 5.23, r3= 5.23, r4= 5.73, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 44 ILE HB 4.35 &rst iat= 643, -1, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 0, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 44 ILE HB 3.59 &rst iat= 643, -1, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, igr1= 0, igr2= 653, 652, 654, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE HB 45 LYS H 4.43 &rst iat= 643, 658, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE HG12 45 LYS H 5.50 &rst iat= 649, 658, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 97 VAL 3HG1 2HG1 1HG1 4.34 &rst iat= -1, -1, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 653, 652, 654, igr2= 1491, 1490, 1489, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 97 VAL 3HG2 2HG2 1HG2 3.81 &rst iat= -1, -1, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 653, 652, 654, igr2= 1495, 1494, 1493, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 110 ALA HA 5.50 &rst iat= -1, 1709, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 653, 652, 654, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 2HD1 1HD1 3HD1 45 LYS H 5.35 &rst iat= -1, 658, r1= 5.93, r2= 6.43, r3= 6.43, r4= 6.93, igr1= 653, 652, 654, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 93 TYR HB2 5.20 &rst iat= -1, 1413, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74, igr1= 645, 646, 647, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 93 TYR HB3 5.32 &rst iat= -1, 1414, r1= 5.89, r2= 6.39, r3= 6.39, r4= 6.89, igr1= 645, 646, 647, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 110 ALA 2HB 3HB 1HB 3.93 &rst iat= -1, -1, r1= 5.17, r2= 5.67, r3= 5.67, r4= 6.17, igr1= 645, 646, 647, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 44 ILE 2HD1 1HD1 3HD1 3.29 &rst iat= -1, -1, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, igr1= 645, 646, 647, igr2= 653, 652, 654, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 45 LYS H 4.64 &rst iat= -1, 658, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 645, 646, 647, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 45 LYS 2HB 3HB 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 645, 646, 647, igr2= 662, 663, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 44 ILE 1HG2 2HG2 3HG2 45 LYS 2HE 3HE 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 645, 646, 647, igr2= 671, 672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 2HB 3HB 45 LYS H 2.75 &rst iat= 658, -1, r1= 2.59, r2= 3.09, r3= 3.09, r4= 3.59, igr1= 0, igr2= 662, 663, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 3HD 2HD 45 LYS H 4.75 &rst iat= 658, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, igr1= 0, igr2= 669, 668, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS H 46 SER H 3.04 &rst iat= 658, 680, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 LYS H 46 SER HB3 4.64 &rst iat= 658, 685, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 LYS H 47 GLU H 5.16 &rst iat= 658, 691, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 LYS HA 110 ALA H 5.25 &rst iat= 660, 1707, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 45 LYS HA 3.30 &rst iat= 660, -1, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46, igr1= 0, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS HA 45 LYS HG3 3.70 &rst iat= 660, 666, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 45 LYS 3HD 2HD 45 LYS HA 4.42 &rst iat= 660, -1, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 0, igr2= 669, 668, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 45 LYS HG3 4.24 &rst iat= 666, -1, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, igr1= 0, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 2HB 3HB 45 LYS 3HD 2HD 3.21 &rst iat= -1, -1, r1= 3.10, r2= 3.60, r3= 8.00, r4= 8.50, igr1= 662, 663, igr2= 669, 668, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 2HB 3HB 45 LYS 2HE 3HE 4.41 &rst iat= -1, -1, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 662, 663, igr2= 671, 672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 2HB 3HB 46 SER H 3.09 &rst iat= -1, 680, r1= 2.97, r2= 3.47, r3= 3.47, r4= 3.97, igr1= 662, 663, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 2HB 3HB 46 SER HB3 4.56 &rst iat= -1, 685, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 662, 663, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 45 LYS 2HE 3HE 110 ALA 2HB 3HB 1HB 5.06 &rst iat= -1, -1, r1= 6.32, r2= 6.82, r3= 6.82, r4= 7.32, igr1= 671, 672, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 46 SER H 46 SER HB3 4.16 &rst iat= 680, 685, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 46 SER H 47 GLU H 2.86 &rst iat= 680, 691, r1= 2.36, r2= 2.86, r3= 2.86, r4= 3.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 46 SER HB3 47 GLU H 4.81 &rst iat= 685, 691, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 46 SER HB3 47 GLU HA 4.97 &rst iat= 685, 693, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 47 GLU H 4.86 &rst iat= 691, -1, r1= 5.34, r2= 5.84, r3= 5.84, r4= 6.34, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP 3HB 2HB 47 GLU HA 5.34 &rst iat= 693, -1, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 0, igr2= 711, 710, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 GLU 2HB 3HB 49 VAL H 4.81 &rst iat= -1, 718, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 695, 696, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 47 GLU 2HB 3HB 50 VAL 1HG2 2HG2 3HG2 4.37 &rst iat= -1, -1, r1= 5.39, r2= 5.89, r3= 5.89, r4= 6.39, igr1= 695, 696, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP 3HB 2HB 48 ASP H 3.96 &rst iat= 706, -1, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, igr1= 0, igr2= 711, 710, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP H 49 VAL H 5.38 &rst iat= 706, 718, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 48 ASP H 5.04 &rst iat= 706, -1, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55, igr1= 0, igr2= 728, 730, 729, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP HA 108 ILE HA 5.39 &rst iat= 708, 1668, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 48 ASP HA 4.29 &rst iat= 708, -1, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, igr1= 0, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP HA 109 LYS H 4.05 &rst iat= 708, 1685, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 48 ASP HA 109 LYS HA 4.50 &rst iat= 708, 1687, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 48 ASP HA 109 LYS HB3 5.50 &rst iat= 708, 1690, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 48 ASP HA 5.04 &rst iat= 708, -1, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55, igr1= 0, igr2= 728, 730, 729, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP 3HB 2HB 108 ILE 3HG2 2HG2 1HG2 4.41 &rst iat= -1, -1, r1= 5.44, r2= 5.94, r3= 5.94, r4= 6.44, igr1= 711, 710, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP 3HB 2HB 49 VAL H 4.10 &rst iat= -1, 718, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 711, 710, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP 3HB 2HB 49 VAL 1HG1 3HG1 2HG1 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 711, 710, igr2= 724, 726, 725, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 48 ASP 3HB 2HB 49 VAL 1HG2 3HG2 2HG2 4.05 &rst iat= -1, -1, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 711, 710, igr2= 728, 730, 729, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL H 49 VAL HB 3.95 &rst iat= 718, 722, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 49 VAL H 4.03 &rst iat= 718, -1, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, igr1= 0, igr2= 724, 726, 725, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 49 VAL H 3.80 &rst iat= 718, -1, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, igr1= 0, igr2= 728, 730, 729, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 49 VAL H 3.89 &rst iat= 718, -1, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL HA 108 ILE HA 4.01 &rst iat= 720, 1668, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL HA 108 ILE HB 5.50 &rst iat= 720, 1670, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL HA 108 ILE HG12 5.04 &rst iat= 720, 1676, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 49 VAL HA 4.98 &rst iat= 720, -1, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 0, igr2= 1681, 1680, 1679, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 49 VAL HA 4.19 &rst iat= 720, -1, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 0, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL HA 109 LYS H 4.64 &rst iat= 720, 1685, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 49 VAL HA 3.73 &rst iat= 720, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 0, igr2= 724, 726, 725, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 49 VAL HA 3.74 &rst iat= 720, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, igr1= 0, igr2= 728, 730, 729, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL HA 50 VAL H 3.09 &rst iat= 720, 734, r1= 2.59, r2= 3.09, r3= 3.09, r4= 3.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL HA 50 VAL HA 5.20 &rst iat= 720, 736, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL HA 50 VAL HB 4.66 &rst iat= 720, 738, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 49 VAL HA 5.50 &rst iat= 720, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 740, 742, 741, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 49 VAL HA 4.85 &rst iat= 720, -1, r1= 5.32, r2= 5.82, r3= 5.82, r4= 6.32, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 49 VAL HB 5.14 &rst iat= 722, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL HB 50 VAL H 5.50 &rst iat= 722, 734, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 72 LEU 1HD2 3HD2 2HD2 4.06 &rst iat= -1, -1, r1= 5.36, r2= 5.86, r3= 5.86, r4= 6.36, igr1= 724, 726, 725, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 79 TYR HA 4.22 &rst iat= -1, 1190, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, igr1= 724, 726, 725, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 79 TYR 2HB 3HB 4.19 &rst iat= -1, -1, r1= 5.15, r2= 5.65, r3= 5.65, r4= 6.15, igr1= 724, 726, 725, igr2= 1192, 1193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 108 ILE HA 4.97 &rst iat= -1, 1668, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 724, 726, 725, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG1 3HG1 2HG1 50 VAL H 3.55 &rst iat= -1, 734, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, igr1= 724, 726, 725, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 72 LEU 1HD2 3HD2 2HD2 5.36 &rst iat= -1, -1, r1= 7.23, r2= 7.73, r3= 7.73, r4= 8.23, igr1= 728, 730, 729, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 79 TYR HA 4.70 &rst iat= -1, 1190, r1= 5.14, r2= 5.64, r3= 5.64, r4= 6.14, igr1= 728, 730, 729, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 108 ILE HA 4.70 &rst iat= -1, 1668, r1= 5.14, r2= 5.64, r3= 5.64, r4= 6.14, igr1= 728, 730, 729, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 108 ILE HG12 4.27 &rst iat= -1, 1676, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, igr1= 728, 730, 729, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 108 ILE 3HD1 2HD1 1HD1 3.87 &rst iat= -1, -1, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 728, 730, 729, igr2= 1681, 1680, 1679, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 108 ILE 3HG2 2HG2 1HG2 3.44 &rst iat= -1, -1, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 728, 730, 729, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 109 LYS H 5.20 &rst iat= -1, 1685, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74, igr1= 728, 730, 729, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 49 VAL 1HG2 3HG2 2HG2 50 VAL H 4.55 &rst iat= -1, 734, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 728, 730, 729, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL H 106 LEU HA 5.50 &rst iat= 734, 1629, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 50 VAL H 4.78 &rst iat= 734, -1, r1= 5.24, r2= 5.74, r3= 5.74, r4= 6.24, igr1= 0, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL H 107 PHE HB2 4.90 &rst iat= 734, 1650, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL H 107 PHE HB3 5.46 &rst iat= 734, 1651, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL H 108 ILE HA 4.81 &rst iat= 734, 1668, r1= 4.31, r2= 4.81, r3= 4.81, r4= 5.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 50 VAL H 5.49 &rst iat= 734, -1, r1= 6.09, r2= 6.59, r3= 6.59, r4= 7.09, igr1= 0, igr2= 1681, 1680, 1679, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 50 VAL H 5.00 &rst iat= 734, -1, r1= 5.50, r2= 6.00, r3= 6.00, r4= 6.50, igr1= 0, igr2= 740, 742, 741, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 50 VAL H 4.29 &rst iat= 734, -1, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 79 TYR 2HB 3HB 50 VAL HA 4.95 &rst iat= 736, -1, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 0, igr2= 1192, 1193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL HA 80 THR HB 4.37 &rst iat= 736, 1213, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL HA 81 SER HA 4.80 &rst iat= 736, 1225, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 50 VAL HA 3.77 &rst iat= 736, -1, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, igr1= 0, igr2= 740, 742, 741, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 50 VAL HA 3.82 &rst iat= 736, -1, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, igr1= 0, igr2= 744, 745, 746, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL HA 51 THR H 3.08 &rst iat= 736, 750, r1= 2.58, r2= 3.08, r3= 3.08, r4= 3.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 50 VAL HA 4.47 &rst iat= 736, -1, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 0, igr2= 756, 757, 758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL HB 107 PHE HB3 4.85 &rst iat= 738, 1651, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 107 PHE HB2 4.49 &rst iat= -1, 1650, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, igr1= 740, 742, 741, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 51 THR H 3.55 &rst iat= -1, 750, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, igr1= 740, 742, 741, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 51 THR HA 5.26 &rst iat= -1, 752, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82, igr1= 740, 742, 741, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG1 3HG1 2HG1 52 PHE HD1 HD2 3.90 &rst iat= -1, -1, r1= 4.18, r2= 4.68, r3= 9.08, r4= 9.58, igr1= 740, 742, 741, igr2= 772, 780, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 50 VAL 1HG2 2HG2 3HG2 107 PHE HB2 5.32 &rst iat= -1, 1650, r1= 5.89, r2= 6.39, r3= 6.39, r4= 6.89, igr1= 744, 745, 746, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR H 80 THR HB 5.16 &rst iat= 750, 1213, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR H 81 SER HA 3.93 &rst iat= 750, 1225, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR H 81 SER HB3 5.44 &rst iat= 750, 1228, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE 2HB 3HB 51 THR H 5.50 &rst iat= 750, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1238, 1239, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 82 PHE HD2 HD1 51 THR H 5.39 &rst iat= 750, -1, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55, igr1= 0, igr2= 1250, 1242, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 51 THR H 4.68 &rst iat= 750, -1, r1= 5.12, r2= 5.62, r3= 5.62, r4= 6.12, igr1= 0, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 51 THR H 3.43 &rst iat= 750, -1, r1= 3.62, r2= 4.12, r3= 4.12, r4= 4.62, igr1= 0, igr2= 756, 757, 758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR HA 81 SER HA 5.50 &rst iat= 752, 1225, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HA 105 GLN H 5.50 &rst iat= 752, 1610, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HA 106 LEU HA 4.01 &rst iat= 752, 1629, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HA 106 LEU HB3 5.48 &rst iat= 752, 1632, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 51 THR HA 4.42 &rst iat= 752, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, igr1= 0, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR HA 107 PHE H 4.59 &rst iat= 752, 1646, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 51 THR HA 3.78 &rst iat= 752, -1, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, igr1= 0, igr2= 756, 757, 758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR HA 52 PHE H 3.32 &rst iat= 752, 764, r1= 2.82, r2= 3.32, r3= 3.32, r4= 3.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HA 52 PHE HA 5.50 &rst iat= 752, 766, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HA 52 PHE HB2 5.50 &rst iat= 752, 768, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE HD1 HD2 51 THR HA 4.67 &rst iat= 752, -1, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, igr1= 0, igr2= 772, 780, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 51 THR HB 4.15 &rst iat= 754, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 0, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 51 THR HB 5.50 &rst iat= 754, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 79 TYR 2HB 3HB 51 THR HB 5.19 &rst iat= 754, -1, r1= 5.33, r2= 5.83, r3= 5.83, r4= 6.33, igr1= 0, igr2= 1192, 1193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR HB 81 SER HA 5.34 &rst iat= 754, 1225, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HB 106 LEU HA 4.63 &rst iat= 754, 1629, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HB 106 LEU HB2 5.50 &rst iat= 754, 1631, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HB 106 LEU HB3 5.50 &rst iat= 754, 1632, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 51 THR HB 4.80 &rst iat= 754, -1, r1= 5.26, r2= 5.76, r3= 5.76, r4= 6.26, igr1= 0, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 51 THR HB 3.70 &rst iat= 754, -1, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, igr1= 0, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR HB 107 PHE H 5.50 &rst iat= 754, 1646, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR HB 52 PHE H 4.44 &rst iat= 754, 764, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 72 LEU 1HD1 3HD1 2HD1 3.27 &rst iat= -1, -1, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, igr1= 756, 757, 758, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 72 LEU 1HD2 3HD2 2HD2 4.71 &rst iat= -1, -1, r1= 6.29, r2= 6.79, r3= 6.79, r4= 7.29, igr1= 756, 757, 758, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 79 TYR H 5.50 &rst iat= -1, 1188, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 79 TYR 2HB 3HB 4.97 &rst iat= -1, -1, r1= 6.20, r2= 6.70, r3= 6.70, r4= 7.20, igr1= 756, 757, 758, igr2= 1192, 1193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 80 THR HA 5.50 &rst iat= -1, 1211, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 81 SER HA 3.56 &rst iat= -1, 1225, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 81 SER HB2 4.39 &rst iat= -1, 1227, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 82 PHE H 4.14 &rst iat= -1, 1234, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 82 PHE 2HB 3HB 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 756, 757, 758, igr2= 1238, 1239, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 52 PHE H 4.20 &rst iat= -1, 764, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 52 PHE HA 4.73 &rst iat= -1, 766, r1= 5.18, r2= 5.68, r3= 5.68, r4= 6.18, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 52 PHE HB2 5.50 &rst iat= -1, 768, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 52 PHE HB3 5.08 &rst iat= -1, 769, r1= 5.60, r2= 6.10, r3= 6.10, r4= 6.60, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 53 ILE HA 4.97 &rst iat= -1, 786, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 756, 757, 758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 51 THR 1HG2 2HG2 3HG2 53 ILE 3HD1 2HD1 1HD1 5.23 &rst iat= -1, -1, r1= 7.04, r2= 7.54, r3= 7.54, r4= 8.04, igr1= 756, 757, 758, igr2= 799, 798, 797, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE H 82 PHE H 5.47 &rst iat= 764, 1234, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE H 104 PRO HA 5.50 &rst iat= 764, 1606, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE H 106 LEU HA 4.80 &rst iat= 764, 1629, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 52 PHE H 5.35 &rst iat= 764, -1, r1= 5.93, r2= 6.43, r3= 6.43, r4= 6.93, igr1= 0, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE H 53 ILE H 5.50 &rst iat= 764, 784, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE HA 82 PHE H 4.37 &rst iat= 766, 1234, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE 2HB 3HB 52 PHE HA 4.51 &rst iat= 766, -1, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, igr1= 0, igr2= 1238, 1239, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HD1 HD2 52 PHE HA 4.75 &rst iat= 766, -1, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, igr1= 0, igr2= 772, 780, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HA 53 ILE H 3.10 &rst iat= 766, 784, r1= 2.60, r2= 3.10, r3= 3.10, r4= 3.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 52 PHE HA 5.50 &rst iat= 766, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 799, 798, 797, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG1 2HG1 52 PHE HA 4.63 &rst iat= 766, -1, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70, igr1= 0, igr2= 795, 794, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL 1HG1 2HG1 3HG1 52 PHE HB2 5.50 &rst iat= 768, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HB2 104 PRO HA 5.50 &rst iat= 768, 1606, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE HB2 105 GLN H 5.50 &rst iat= 768, 1610, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE HB2 53 ILE H 5.50 &rst iat= 768, 784, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE HB2 53 ILE HA 4.89 &rst iat= 768, 786, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 52 PHE HB3 90 VAL HB 4.86 &rst iat= 769, 1362, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL 3HG2 2HG2 1HG2 52 PHE HB3 3.71 &rst iat= 769, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 0, igr2= 1370, 1369, 1368, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HD1 HD2 82 PHE H 5.34 &rst iat= -1, 1234, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 772, 780, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HD1 HD2 94 VAL 1HG1 2HG1 3HG1 5.50 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 11.01, r4= 11.51, igr1= 772, 780, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HD1 HD2 94 VAL 1HG2 2HG2 3HG2 4.96 &rst iat= -1, -1, r1= 5.46, r2= 5.96, r3= 10.36, r4= 10.86, igr1= 772, 780, igr2= 1440, 1441, 1442, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HD1 HD2 104 PRO HA 5.50 &rst iat= -1, 1606, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 772, 780, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 52 PHE HD1 HD2 53 ILE HA 4.96 &rst iat= -1, 786, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 772, 780, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE H 82 PHE H 5.50 &rst iat= 784, 1234, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 53 ILE H 4.97 &rst iat= 784, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 0, igr2= 799, 798, 797, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG1 2HG1 53 ILE H 3.61 &rst iat= 784, -1, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, igr1= 0, igr2= 795, 794, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 53 ILE H 4.11 &rst iat= 784, -1, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44, igr1= 0, igr2= 792, 790, 791, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE H 54 LYS H 5.50 &rst iat= 784, 803, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE HA 65 SER HB3 4.47 &rst iat= 786, 968, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 53 ILE HA 5.47 &rst iat= 786, -1, r1= 6.07, r2= 6.57, r3= 6.57, r4= 7.07, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE HA 104 PRO HA 4.40 &rst iat= 786, 1606, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE HA 104 PRO HB2 4.41 &rst iat= 786, 1603, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE HA 104 PRO HB3 4.63 &rst iat= 786, 1604, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 104 PRO 2HG 3HG 53 ILE HA 5.50 &rst iat= 786, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1600, 1601, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 53 ILE HA 3.58 &rst iat= 786, -1, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, igr1= 0, igr2= 792, 790, 791, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE HA 54 LYS HA 4.55 &rst iat= 786, 805, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE HB 83 ASP HA 5.50 &rst iat= 788, 1256, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 53 ILE HB 3.96 &rst iat= 788, -1, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, igr1= 0, igr2= 799, 798, 797, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE HB 54 LYS H 3.93 &rst iat= 788, 803, r1= 3.43, r2= 3.93, r3= 3.93, r4= 4.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE HB 57 PRO HA 5.50 &rst iat= 788, 861, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 65 SER HB3 5.33 &rst iat= -1, 968, r1= 5.90, r2= 6.40, r3= 6.40, r4= 6.90, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 69 ILE H 5.50 &rst iat= -1, 1037, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 69 ILE HG12 5.27 &rst iat= -1, 1047, r1= 5.83, r2= 6.33, r3= 6.33, r4= 6.83, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 69 ILE HG13 5.11 &rst iat= -1, 1048, r1= 5.64, r2= 6.14, r3= 6.14, r4= 6.64, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 69 ILE 1HD1 2HD1 3HD1 3.99 &rst iat= -1, -1, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 799, 798, 797, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 69 ILE 1HG2 2HG2 3HG2 5.16 &rst iat= -1, -1, r1= 6.94, r2= 7.44, r3= 7.44, r4= 7.94, igr1= 799, 798, 797, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 81 SER HB3 5.50 &rst iat= -1, 1228, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 83 ASP HA 5.50 &rst iat= -1, 1256, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 54 LYS H 5.43 &rst iat= -1, 803, r1= 6.02, r2= 6.52, r3= 6.52, r4= 7.02, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 56 LEU H 5.05 &rst iat= -1, 832, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 56 LEU HA 4.36 &rst iat= -1, 834, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 57 PRO HA 4.11 &rst iat= -1, 861, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 57 PRO HB2 5.14 &rst iat= -1, 858, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 57 PRO HB3 3.76 &rst iat= -1, 859, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, igr1= 799, 798, 797, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HD1 2HD1 1HD1 57 PRO 3HG 2HG 4.50 &rst iat= -1, -1, r1= 4.90, r2= 5.40, r3= 9.80, r4= 10.30, igr1= 799, 798, 797, igr2= 856, 855, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 62 CYS HB2 5.32 &rst iat= -1, 925, r1= 5.89, r2= 6.39, r3= 6.39, r4= 6.89, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 62 CYS HB3 5.50 &rst iat= -1, 926, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 65 SER HB2 4.31 &rst iat= -1, 967, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 65 SER HB3 3.88 &rst iat= -1, 968, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 69 ILE H 5.18 &rst iat= -1, 1037, r1= 5.72, r2= 6.22, r3= 6.22, r4= 6.72, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 69 ILE 1HD1 2HD1 3HD1 4.56 &rst iat= -1, -1, r1= 6.08, r2= 6.58, r3= 6.58, r4= 7.08, igr1= 792, 790, 791, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 104 PRO HB2 4.21 &rst iat= -1, 1603, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 104 PRO HB3 4.18 &rst iat= -1, 1604, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 104 PRO 2HD 3HD 5.23 &rst iat= -1, -1, r1= 5.78, r2= 6.28, r3= 10.68, r4= 11.18, igr1= 792, 790, 791, igr2= 1597, 1598, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 104 PRO 2HG 3HG 5.50 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 11.01, r4= 11.51, igr1= 792, 790, 791, igr2= 1600, 1601, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 53 ILE 3HD1 2HD1 1HD1 3.50 &rst iat= -1, -1, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, igr1= 792, 790, 791, igr2= 799, 798, 797, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 53 ILE 3HG1 2HG1 3.86 &rst iat= -1, -1, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70, igr1= 792, 790, 791, igr2= 795, 794, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 54 LYS H 3.96 &rst iat= -1, 803, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 54 LYS HB2 4.40 &rst iat= -1, 807, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, igr1= 792, 790, 791, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 54 LYS 2HD 3HD 3.69 &rst iat= -1, -1, r1= 3.93, r2= 4.43, r3= 8.83, r4= 9.33, igr1= 792, 790, 791, igr2= 813, 814, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 53 ILE 3HG2 1HG2 2HG2 54 LYS 2HE 3HE 5.04 &rst iat= -1, -1, r1= 6.29, r2= 6.79, r3= 6.79, r4= 7.29, igr1= 792, 790, 791, igr2= 816, 817, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LYS H 65 SER HB3 4.75 &rst iat= 803, 968, r1= 4.25, r2= 4.75, r3= 4.75, r4= 5.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LYS 2HD 3HD 54 LYS HA 4.93 &rst iat= 805, -1, r1= 5.03, r2= 5.53, r3= 5.53, r4= 6.03, igr1= 0, igr2= 813, 814, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LYS HA 55 GLY H 3.26 &rst iat= 805, 825, r1= 2.76, r2= 3.26, r3= 3.26, r4= 3.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 MET 2HB 3HB 54 LYS HB2 3.92 &rst iat= 807, -1, r1= 3.90, r2= 4.40, r3= 4.40, r4= 4.90, igr1= 0, igr2= 908, 909, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LYS HB2 62 CYS HB2 4.71 &rst iat= 807, 925, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LYS HB2 62 CYS HB3 5.50 &rst iat= 807, 926, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LYS HG2 61 MET HA 5.50 &rst iat= 810, 906, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LYS HG3 61 MET HA 5.50 &rst iat= 811, 906, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 54 LYS 2HD 3HD 62 CYS HB3 4.97 &rst iat= -1, 926, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 813, 814, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 54 LYS 2HE 3HE 62 CYS HB3 4.81 &rst iat= -1, 926, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 816, 817, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 55 GLY H 83 ASP HA 4.60 &rst iat= 825, 1256, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 GLY H 84 VAL H 5.44 &rst iat= 825, 1266, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 GLY HA2 56 LEU CG 5.50 &rst iat= 827, 838, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 GLY HA3 56 LEU H 3.44 &rst iat= 828, 832, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 55 GLY HA3 56 LEU HG 5.03 &rst iat= 828, 839, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 59 ALA 2HB 3HB 1HB 56 LEU H 4.08 &rst iat= 832, -1, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, igr1= 0, igr2= 885, 886, 884, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 LEU H 56 LEU HG 3.27 &rst iat= 832, 839, r1= 2.77, r2= 3.27, r3= 3.27, r4= 3.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU 2HB 3HB 56 LEU H 3.25 &rst iat= 832, -1, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, igr1= 0, igr2= 836, 837, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 LEU H 56 LEU CG 3.74 &rst iat= 832, 838, r1= 3.24, r2= 3.74, r3= 8.14, r4= 8.64, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU HA 58 GLU H 5.17 &rst iat= 834, 865, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU HA 59 ALA H 5.49 &rst iat= 834, 880, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU HA 81 SER HB3 5.50 &rst iat= 834, 1228, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU HA 56 LEU HG 3.75 &rst iat= 834, 839, r1= 3.25, r2= 3.75, r3= 3.75, r4= 4.25, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU HA 56 LEU CG 3.53 &rst iat= 834, 838, r1= 3.03, r2= 3.53, r3= 7.93, r4= 8.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 56 LEU HA 57 PRO HB3 5.50 &rst iat= 834, 859, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO 3HG 2HG 56 LEU HA 4.78 &rst iat= 834, -1, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 0, igr2= 856, 855, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 LEU 2HB 3HB 58 GLU H 4.48 &rst iat= -1, 865, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 836, 837, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 LEU 2HB 3HB 58 GLU 2HG 3HG 5.50 &rst iat= -1, -1, r1= 5.67, r2= 6.17, r3= 10.57, r4= 11.07, igr1= 836, 837, igr2= 872, 873, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 LEU 2HB 3HB 59 ALA H 4.41 &rst iat= -1, 880, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, igr1= 836, 837, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 56 LEU 2HB 3HB 56 LEU CG 3.61 &rst iat= -1, 838, r1= 3.55, r2= 4.05, r3= 8.45, r4= 8.95, igr1= 836, 837, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO 3HG 2HG 56 LEU CG 4.20 &rst iat= 838, -1, r1= 4.21, r2= 4.71, r3= 9.11, r4= 9.61, igr1= 0, igr2= 856, 855, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO HA 69 ILE HG12 4.94 &rst iat= 861, 1047, r1= 4.44, r2= 4.94, r3= 4.94, r4= 5.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO HA 69 ILE HG13 4.03 &rst iat= 861, 1048, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 57 PRO HA 4.26 &rst iat= 861, -1, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 57 PRO HA 4.08 &rst iat= 861, -1, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, igr1= 0, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO HB2 58 GLU H 4.65 &rst iat= 858, 865, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO HB2 58 GLU HA 4.78 &rst iat= 858, 867, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO HB2 69 ILE HA 5.50 &rst iat= 858, 1039, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO HB2 69 ILE HG13 5.50 &rst iat= 858, 1048, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 57 PRO HB2 4.43 &rst iat= 858, -1, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 57 PRO HB2 4.18 &rst iat= 858, -1, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 0, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO HB3 58 GLU H 4.31 &rst iat= 859, 865, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 57 PRO HB3 5.50 &rst iat= 859, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO HB3 81 SER HB2 5.01 &rst iat= 859, 1227, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO HB3 81 SER HB3 4.65 &rst iat= 859, 1228, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 57 PRO 3HG 2HG 59 ALA H 4.94 &rst iat= -1, 880, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 856, 855, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO 3HG 2HG 69 ILE 1HD1 2HD1 3HD1 5.50 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 11.01, r4= 11.51, igr1= 856, 855, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO 3HG 2HG 69 ILE 1HG2 2HG2 3HG2 5.50 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 11.01, r4= 11.51, igr1= 856, 855, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 57 PRO 3HG 2HG 81 SER HB3 5.16 &rst iat= -1, 1228, r1= 5.29, r2= 5.79, r3= 5.79, r4= 6.29, igr1= 856, 855, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 GLU 2HB 3HB 58 GLU H 2.85 &rst iat= 865, -1, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70, igr1= 0, igr2= 869, 870, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 GLU 2HG 3HG 58 GLU H 4.90 &rst iat= 865, -1, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, igr1= 0, igr2= 872, 873, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 GLU H 59 ALA H 2.95 &rst iat= 865, 880, r1= 2.45, r2= 2.95, r3= 2.95, r4= 3.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 58 GLU 2HB 3HB 58 GLU HA 3.00 &rst iat= 867, -1, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, igr1= 0, igr2= 869, 870, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 ALA 2HB 3HB 1HB 58 GLU HA 5.50 &rst iat= 867, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 885, 886, 884, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 GLU 2HB 3HB 59 ALA HA 5.14 &rst iat= -1, 882, r1= 5.27, r2= 5.77, r3= 5.77, r4= 6.27, igr1= 869, 870, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 58 GLU 2HG 3HG 59 ALA H 4.46 &rst iat= -1, 880, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, igr1= 872, 873, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 59 ALA 2HB 3HB 1HB 59 ALA H 3.08 &rst iat= 880, -1, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, igr1= 0, igr2= 885, 886, 884, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 60 PRO 2HG 3HG 61 MET HA 5.24 &rst iat= -1, 906, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38, igr1= 894, 895, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 61 MET H 62 CYS H 3.08 &rst iat= 904, 921, r1= 2.58, r2= 3.08, r3= 3.08, r4= 3.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 MET HA 61 MET HG2 4.07 &rst iat= 906, 911, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 MET HA 61 MET HG3 3.76 &rst iat= 906, 912, r1= 3.26, r2= 3.76, r3= 3.76, r4= 4.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 61 MET 1HE 2HE 3HE 61 MET HA 4.15 &rst iat= 906, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 0, igr2= 915, 916, 917, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 62 CYS HA 64 TYR H 4.34 &rst iat= 923, 942, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 CYS HB2 64 TYR H 4.93 &rst iat= 925, 942, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 CYS HB2 65 SER H 5.50 &rst iat= 925, 963, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 CYS HB2 65 SER HB3 5.50 &rst iat= 925, 968, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 CYS HB3 64 TYR H 4.54 &rst iat= 926, 942, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 CYS HB3 65 SER H 5.17 &rst iat= 926, 963, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 62 CYS HB3 65 SER HB3 5.50 &rst iat= 926, 968, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR H 64 TYR HB3 4.11 &rst iat= 942, 947, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR H 65 SER H 3.21 &rst iat= 942, 963, r1= 2.71, r2= 3.21, r3= 3.21, r4= 3.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR H 66 LYS H 5.01 &rst iat= 942, 974, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR H 67 ARG H 5.50 &rst iat= 942, 996, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR HA 67 ARG H 4.53 &rst iat= 944, 996, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR HA 67 ARG HG2 5.31 &rst iat= 944, 1003, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 64 TYR HA 67 ARG HG3 5.36 &rst iat= 944, 1004, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG 2HB 3HB 64 TYR HA 4.04 &rst iat= 944, -1, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, igr1= 0, igr2= 1000, 1001, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 64 TYR HB2 65 SER H 4.77 &rst iat= 946, 963, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 104 PRO 2HG 3HG 64 TYR HB2 5.44 &rst iat= 946, -1, r1= 5.61, r2= 6.11, r3= 6.11, r4= 6.61, igr1= 0, igr2= 1600, 1601, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 64 TYR HB3 65 SER H 4.90 &rst iat= 947, 963, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 104 PRO 2HD 3HD 64 TYR HB3 4.53 &rst iat= 947, -1, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, igr1= 0, igr2= 1597, 1598, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 104 PRO 2HG 3HG 64 TYR HB3 4.87 &rst iat= 947, -1, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, igr1= 0, igr2= 1600, 1601, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 65 SER H 66 LYS H 5.32 &rst iat= 963, 974, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 65 SER HA 66 LYS HA 5.50 &rst iat= 965, 976, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 65 SER HB3 66 LYS H 4.65 &rst iat= 968, 974, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS H 66 LYS HB2 3.20 &rst iat= 974, 978, r1= 2.70, r2= 3.20, r3= 3.20, r4= 3.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS H 66 LYS HB3 4.07 &rst iat= 974, 979, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG 2HB 3HB 66 LYS HA 5.50 &rst iat= 976, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1000, 1001, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 LYS HA 68 MET H 5.40 &rst iat= 976, 1020, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS HA 69 ILE H 5.06 &rst iat= 976, 1037, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS HA 69 ILE HB 4.25 &rst iat= 976, 1041, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS HA 69 ILE HG13 4.66 &rst iat= 976, 1048, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 66 LYS HA 5.44 &rst iat= 976, -1, r1= 6.03, r2= 6.53, r3= 6.53, r4= 7.03, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 66 LYS HA 5.50 &rst iat= 976, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 LYS HA 70 ASP H 5.17 &rst iat= 976, 1056, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS HB2 67 ARG H 5.04 &rst iat= 978, 996, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS 3HE 2HE 66 LYS HB3 4.84 &rst iat= 979, -1, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 0, igr2= 988, 987, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 LYS HB3 67 ARG H 3.12 &rst iat= 979, 996, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS HB3 67 ARG HA 4.30 &rst iat= 979, 998, r1= 3.80, r2= 4.30, r3= 4.30, r4= 4.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS HB3 67 ARG HG2 3.81 &rst iat= 979, 1003, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 66 LYS 3HE 2HE 67 ARG HA 5.09 &rst iat= -1, 998, r1= 5.21, r2= 5.71, r3= 5.71, r4= 6.21, igr1= 988, 987, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 66 LYS 3HE 2HE 67 ARG HD3 4.77 &rst iat= -1, 1007, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85, igr1= 988, 987, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 67 ARG 2HB 3HB 67 ARG H 2.89 &rst iat= 996, -1, r1= 2.74, r2= 3.24, r3= 3.24, r4= 3.74, igr1= 0, igr2= 1000, 1001, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 67 ARG H 68 MET H 5.44 &rst iat= 996, 1020, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG H 69 ILE H 5.50 &rst iat= 996, 1037, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG HA 70 ASP H 4.26 &rst iat= 998, 1056, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG HA 70 ASP HB2 3.99 &rst iat= 998, 1060, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG HG2 70 ASP HB2 5.50 &rst iat= 1003, 1060, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 67 ARG HG3 68 MET H 5.50 &rst iat= 1004, 1020, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET H 69 ILE H 3.46 &rst iat= 1020, 1037, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET H 69 ILE HG12 5.50 &rst iat= 1020, 1047, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET HA 69 ILE HA 5.31 &rst iat= 1022, 1039, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET HA 69 ILE HG12 5.50 &rst iat= 1022, 1047, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET HA 71 VAL HB 4.49 &rst iat= 1022, 1072, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET HA 72 LEU H 5.50 &rst iat= 1022, 1084, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 68 MET HG3 69 ILE HA 5.50 &rst iat= 1028, 1039, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE H 69 ILE HB 3.42 &rst iat= 1037, 1041, r1= 2.92, r2= 3.42, r3= 3.42, r4= 3.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE H 69 ILE HG12 3.71 &rst iat= 1037, 1047, r1= 3.21, r2= 3.71, r3= 3.71, r4= 4.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE H 69 ILE HG13 4.76 &rst iat= 1037, 1048, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 69 ILE H 3.87 &rst iat= 1037, -1, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 69 ILE H 4.21 &rst iat= 1037, -1, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, igr1= 0, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE H 70 ASP H 2.98 &rst iat= 1037, 1056, r1= 2.48, r2= 2.98, r3= 2.98, r4= 3.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 69 ILE HA 3.42 &rst iat= 1039, -1, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 69 ILE HA 3.81 &rst iat= 1039, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 0, igr2= 1043, 1044, 1045, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE HA 70 ASP HA 5.10 &rst iat= 1039, 1058, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE HA 72 LEU H 4.31 &rst iat= 1039, 1084, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE HA 72 LEU HB2 4.28 &rst iat= 1039, 1088, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE HA 72 LEU HG 4.69 &rst iat= 1039, 1091, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 69 ILE HA 4.13 &rst iat= 1039, -1, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 0, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 69 ILE HA 5.50 &rst iat= 1039, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE HA 73 GLU H 5.01 &rst iat= 1039, 1103, r1= 4.51, r2= 5.01, r3= 5.01, r4= 5.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 69 ILE HB 3.88 &rst iat= 1041, -1, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, igr1= 0, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE HB 70 ASP H 3.26 &rst iat= 1041, 1056, r1= 2.76, r2= 3.26, r3= 3.26, r4= 3.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE HB 70 ASP HA 5.02 &rst iat= 1041, 1058, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE HG13 70 ASP H 5.50 &rst iat= 1048, 1056, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 70 ASP H 5.32 &rst iat= -1, 1056, r1= 5.89, r2= 6.39, r3= 6.39, r4= 6.89, igr1= 1050, 1051, 1052, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 72 LEU H 5.40 &rst iat= -1, 1084, r1= 5.99, r2= 6.49, r3= 6.49, r4= 6.99, igr1= 1050, 1051, 1052, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 72 LEU 1HD1 3HD1 2HD1 3.80 &rst iat= -1, -1, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, igr1= 1050, 1051, 1052, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 72 LEU 1HD2 3HD2 2HD2 5.50 &rst iat= -1, -1, r1= 7.43, r2= 7.93, r3= 7.93, r4= 8.43, igr1= 1050, 1051, 1052, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HD1 2HD1 3HD1 78 GLU HG2 5.39 &rst iat= -1, 1180, r1= 5.97, r2= 6.47, r3= 6.47, r4= 6.97, igr1= 1050, 1051, 1052, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 69 ILE HG12 3.67 &rst iat= -1, 1047, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 69 ILE HG13 3.72 &rst iat= -1, 1048, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 69 ILE 1HD1 2HD1 3HD1 3.49 &rst iat= -1, -1, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 1043, 1044, 1045, igr2= 1050, 1051, 1052, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 70 ASP H 4.31 &rst iat= -1, 1056, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 70 ASP HA 4.50 &rst iat= -1, 1058, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 72 LEU HB2 4.79 &rst iat= -1, 1088, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 72 LEU 1HD1 3HD1 2HD1 5.17 &rst iat= -1, -1, r1= 6.96, r2= 7.46, r3= 7.46, r4= 7.96, igr1= 1043, 1044, 1045, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 73 GLU H 4.84 &rst iat= -1, 1103, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 69 ILE 1HG2 2HG2 3HG2 78 GLU HG2 3.81 &rst iat= -1, 1180, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 1043, 1044, 1045, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ASP H 70 ASP HB2 3.28 &rst iat= 1056, 1060, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP H 70 ASP HB3 3.22 &rst iat= 1056, 1061, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP H 71 VAL H 5.41 &rst iat= 1056, 1068, r1= 4.91, r2= 5.41, r3= 5.41, r4= 5.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP H 72 LEU H 5.07 &rst iat= 1056, 1084, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP HA 71 VAL HA 5.50 &rst iat= 1058, 1070, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP HA 72 LEU H 5.21 &rst iat= 1058, 1084, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP HA 73 GLU H 4.32 &rst iat= 1058, 1103, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 GLU 3HB 2HB 70 ASP HA 4.22 &rst iat= 1058, -1, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, igr1= 0, igr2= 1108, 1107, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ASP HA 74 ALA H 4.84 &rst iat= 1058, 1118, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 70 ASP HA 5.01 &rst iat= 1058, -1, r1= 5.52, r2= 6.02, r3= 6.02, r4= 6.52, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 70 ASP HB2 71 VAL H 4.19 &rst iat= 1060, 1068, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP HB2 71 VAL HA 5.45 &rst iat= 1060, 1070, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 70 ASP HB3 71 VAL HA 5.21 &rst iat= 1061, 1070, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 70 ASP HB3 5.50 &rst iat= 1061, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 71 VAL H 71 VAL HB 3.25 &rst iat= 1068, 1072, r1= 2.75, r2= 3.25, r3= 3.25, r4= 3.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 VAL HA 73 GLU H 5.50 &rst iat= 1070, 1103, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 VAL HA 74 ALA H 4.42 &rst iat= 1070, 1118, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 71 VAL HA 3.56 &rst iat= 1070, -1, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 2HD1 3HD1 1HD1 71 VAL HA 3.36 &rst iat= 1070, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, igr1= 0, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 1HD2 2HD2 3HD2 71 VAL HA 4.75 &rst iat= 1070, -1, r1= 5.20, r2= 5.70, r3= 5.70, r4= 6.20, igr1= 0, igr2= 1914, 1915, 1916, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 71 VAL HB 72 LEU H 3.87 &rst iat= 1072, 1084, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 71 VAL HB 72 LEU HG 5.50 &rst iat= 1072, 1091, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 71 VAL HB 5.50 &rst iat= 1072, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 71 VAL HB 5.50 &rst iat= 1072, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU H 72 LEU HB2 4.19 &rst iat= 1084, 1088, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU H 72 LEU HB3 3.65 &rst iat= 1084, 1089, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU H 72 LEU HG 3.41 &rst iat= 1084, 1091, r1= 2.91, r2= 3.41, r3= 3.41, r4= 3.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 72 LEU H 4.24 &rst iat= 1084, -1, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, igr1= 0, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 72 LEU H 3.84 &rst iat= 1084, -1, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, igr1= 0, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU H 73 GLU H 5.11 &rst iat= 1084, 1103, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU H 74 ALA H 4.79 &rst iat= 1084, 1118, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU HA 72 LEU HG 3.78 &rst iat= 1086, 1091, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 72 LEU HA 4.09 &rst iat= 1086, -1, r1= 4.41, r2= 4.91, r3= 4.91, r4= 5.41, igr1= 0, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 72 LEU HA 3.17 &rst iat= 1086, -1, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, igr1= 0, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU HA 73 GLU HA 4.97 &rst iat= 1086, 1105, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU HA 74 ALA H 5.30 &rst iat= 1086, 1118, r1= 4.80, r2= 5.30, r3= 5.30, r4= 5.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 72 LEU HA 5.50 &rst iat= 1086, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 72 LEU HB2 3.73 &rst iat= 1088, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 0, igr2= 1093, 1095, 1094, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 72 LEU HB2 3.88 &rst iat= 1088, -1, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, igr1= 0, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU HB2 73 GLU H 3.42 &rst iat= 1088, 1103, r1= 2.92, r2= 3.42, r3= 3.42, r4= 3.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU HB2 73 GLU HA 5.17 &rst iat= 1088, 1105, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU HB2 78 GLU HG2 4.70 &rst iat= 1088, 1180, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 72 LEU HB3 2.80 &rst iat= 1089, -1, r1= 2.86, r2= 3.36, r3= 3.36, r4= 3.86, igr1= 0, igr2= 1097, 1099, 1098, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU HB3 73 GLU HA 4.84 &rst iat= 1089, 1105, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 GLU 3HB 2HB 72 LEU HB3 5.50 &rst iat= 1089, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1108, 1107, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU HB3 78 GLU HG2 5.13 &rst iat= 1089, 1180, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU HG 73 GLU H 5.42 &rst iat= 1091, 1103, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU HG 78 GLU HG2 5.50 &rst iat= 1091, 1180, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 73 GLU H 4.93 &rst iat= -1, 1103, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42, igr1= 1093, 1095, 1094, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 78 GLU HG2 4.79 &rst iat= -1, 1180, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 1093, 1095, 1094, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 79 TYR HA 5.21 &rst iat= -1, 1190, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 1093, 1095, 1094, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 79 TYR 2HB 3HB 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 1093, 1095, 1094, igr2= 1192, 1193, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 106 LEU 1HD1 2HD1 3HD1 5.23 &rst iat= -1, -1, r1= 7.04, r2= 7.54, r3= 7.54, r4= 8.04, igr1= 1093, 1095, 1094, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD1 3HD1 2HD1 106 LEU 1HD2 2HD2 3HD2 4.06 &rst iat= -1, -1, r1= 5.36, r2= 5.86, r3= 5.86, r4= 6.36, igr1= 1093, 1095, 1094, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 73 GLU H 4.77 &rst iat= -1, 1103, r1= 5.23, r2= 5.73, r3= 5.73, r4= 6.23, igr1= 1097, 1099, 1098, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 74 ALA H 5.50 &rst iat= -1, 1118, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1097, 1099, 1098, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 78 GLU HG2 4.65 &rst iat= -1, 1180, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 1097, 1099, 1098, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 106 LEU 1HD1 2HD1 3HD1 3.14 &rst iat= -1, -1, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, igr1= 1097, 1099, 1098, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 72 LEU 1HD2 3HD2 2HD2 106 LEU 1HD2 2HD2 3HD2 3.86 &rst iat= -1, -1, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 1097, 1099, 1098, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 GLU 3HB 2HB 73 GLU H 4.01 &rst iat= 1103, -1, r1= 4.00, r2= 4.50, r3= 4.50, r4= 5.00, igr1= 0, igr2= 1108, 1107, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 GLU H 74 ALA H 3.08 &rst iat= 1103, 1118, r1= 2.58, r2= 3.08, r3= 3.08, r4= 3.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 73 GLU H 4.55 &rst iat= 1103, -1, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 73 GLU HA 5.00 &rst iat= 1105, -1, r1= 5.50, r2= 6.00, r3= 6.00, r4= 6.50, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 GLU HA 75 LEU H 4.19 &rst iat= 1105, 1128, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 GLU HA 76 GLY H 3.99 &rst iat= 1105, 1147, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 73 GLU 3HB 2HB 74 ALA HA 4.55 &rst iat= -1, 1120, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, igr1= 1108, 1107, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 73 GLU 3HB 2HB 75 LEU H 5.16 &rst iat= -1, 1128, r1= 5.29, r2= 5.79, r3= 5.79, r4= 6.29, igr1= 1108, 1107, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 74 ALA H 2.88 &rst iat= 1118, -1, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96, igr1= 0, igr2= 1122, 1123, 1124, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA H 75 LEU H 3.24 &rst iat= 1118, 1128, r1= 2.74, r2= 3.24, r3= 3.24, r4= 3.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA H 76 GLY H 5.50 &rst iat= 1118, 1147, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 74 ALA HA 76 GLY H 4.25 &rst iat= 1120, 1147, r1= 3.75, r2= 4.25, r3= 4.25, r4= 4.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU 2HD1 3HD1 1HD1 74 ALA HA 5.25 &rst iat= 1120, -1, r1= 5.80, r2= 6.30, r3= 6.30, r4= 6.80, igr1= 0, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 75 LEU H 3.26 &rst iat= -1, 1128, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, igr1= 1122, 1123, 1124, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 76 GLY H 4.97 &rst iat= -1, 1147, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 1122, 1123, 1124, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 123 LEU 2HD1 3HD1 1HD1 3.42 &rst iat= -1, -1, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, igr1= 1122, 1123, 1124, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 74 ALA 1HB 2HB 3HB 123 LEU 1HD2 2HD2 3HD2 3.25 &rst iat= -1, -1, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, igr1= 1122, 1123, 1124, igr2= 1914, 1915, 1916, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 LEU H 76 GLY H 2.79 &rst iat= 1128, 1147, r1= 2.29, r2= 2.79, r3= 2.79, r4= 3.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 LEU HA 75 LEU HG 4.09 &rst iat= 1130, 1135, r1= 3.59, r2= 4.09, r3= 4.09, r4= 4.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 LEU HA 139 CYS HB2 4.77 &rst iat= 1130, 2166, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 LEU HA 140 ARG H 4.98 &rst iat= 1130, 2173, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 LEU HA 140 ARG HB2 3.44 &rst iat= 1130, 2177, r1= 2.94, r2= 3.44, r3= 3.44, r4= 3.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG 3HD 2HD 75 LEU HA 5.50 &rst iat= 1130, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 2184, 2183, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 LEU HG 139 CYS HB2 5.50 &rst iat= 1135, 2166, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 75 LEU 3HB 2HB 123 LEU 1HD2 2HD2 3HD2 3.76 &rst iat= -1, -1, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, igr1= 1133, 1132, igr2= 1914, 1915, 1916, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 LEU 3HB 2HB 139 CYS HB2 4.15 &rst iat= -1, 2166, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, igr1= 1133, 1132, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 LEU 3HB 2HB 139 CYS HB3 4.81 &rst iat= -1, 2167, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 1133, 1132, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 75 LEU 3HB 2HB 140 ARG H 5.50 &rst iat= -1, 2173, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1133, 1132, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 76 GLY H 76 GLY HA2 2.80 &rst iat= 1147, 1149, r1= 2.30, r2= 2.80, r3= 2.80, r4= 3.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 GLY H 77 LEU H 5.25 &rst iat= 1147, 1154, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 GLY H 140 ARG H 5.31 &rst iat= 1147, 2173, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 GLY HA2 140 ARG HB2 5.50 &rst iat= 1149, 2177, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 GLY HA3 140 ARG H 5.21 &rst iat= 1150, 2173, r1= 4.71, r2= 5.21, r3= 5.21, r4= 5.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 76 GLY HA3 140 ARG HB2 4.95 &rst iat= 1150, 2177, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG 3HD 2HD 76 GLY HA3 5.10 &rst iat= 1150, -1, r1= 5.22, r2= 5.72, r3= 5.72, r4= 6.22, igr1= 0, igr2= 2184, 2183, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 77 LEU H 77 LEU HB2 2.93 &rst iat= 1154, 1158, r1= 2.43, r2= 2.93, r3= 2.93, r4= 3.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 77 LEU HA 78 GLU H 2.73 &rst iat= 1156, 1173, r1= 2.23, r2= 2.73, r3= 2.73, r4= 3.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLU 2HB 3HB 77 LEU HA 4.22 &rst iat= 1156, -1, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, igr1= 0, igr2= 1177, 1178, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 77 LEU HB2 78 GLU H 4.79 &rst iat= 1158, 1173, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 77 LEU HB2 139 CYS HA 4.83 &rst iat= 1158, 2164, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 77 LEU HB2 139 CYS HB2 4.38 &rst iat= 1158, 2166, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 77 LEU HG 139 CYS HA 4.78 &rst iat= 1161, 2164, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 77 LEU HG 139 CYS HB3 5.50 &rst iat= 1161, 2167, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLU 2HB 3HB 78 GLU H 3.00 &rst iat= 1173, -1, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, igr1= 0, igr2= 1177, 1178, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 78 GLU HA 79 TYR H 2.50 &rst iat= 1175, 1188, r1= 2.00, r2= 2.50, r3= 2.50, r4= 3.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLU HA 79 TYR HA 4.72 &rst iat= 1175, 1190, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLU HG2 79 TYR H 5.50 &rst iat= 1180, 1188, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 78 GLU 2HB 3HB 79 TYR H 4.12 &rst iat= -1, 1188, r1= 4.12, r2= 4.62, r3= 4.62, r4= 5.12, igr1= 1177, 1178, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 78 GLU 2HB 3HB 79 TYR HA 5.14 &rst iat= -1, 1190, r1= 5.27, r2= 5.77, r3= 5.77, r4= 6.27, igr1= 1177, 1178, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 79 TYR H 80 THR H 5.25 &rst iat= 1188, 1209, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 79 TYR HA 80 THR H 2.97 &rst iat= 1190, 1209, r1= 2.47, r2= 2.97, r3= 2.97, r4= 3.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 79 TYR HA 80 THR HA 4.79 &rst iat= 1190, 1211, r1= 4.29, r2= 4.79, r3= 4.79, r4= 5.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 79 TYR 2HB 3HB 80 THR H 3.37 &rst iat= -1, 1209, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, igr1= 1192, 1193, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 79 TYR 2HB 3HB 80 THR HA 4.85 &rst iat= -1, 1211, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, igr1= 1192, 1193, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 79 TYR 2HB 3HB 80 THR HB 4.81 &rst iat= -1, 1213, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 1192, 1193, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 80 THR H 80 THR HB 3.03 &rst iat= 1209, 1213, r1= 2.53, r2= 3.03, r3= 3.03, r4= 3.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 80 THR HA 81 SER H 2.70 &rst iat= 1211, 1223, r1= 2.20, r2= 2.70, r3= 2.70, r4= 3.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 80 THR HA 81 SER HA 5.00 &rst iat= 1211, 1225, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 80 THR HA 81 SER HB3 5.28 &rst iat= 1211, 1228, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 81 SER H 81 SER HB2 4.21 &rst iat= 1223, 1227, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 81 SER H 81 SER HB3 4.10 &rst iat= 1223, 1228, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 81 SER HA 82 PHE H 2.93 &rst iat= 1225, 1234, r1= 2.43, r2= 2.93, r3= 2.93, r4= 3.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 81 SER HA 82 PHE HA 5.50 &rst iat= 1225, 1236, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE HD2 HD1 81 SER HA 5.50 &rst iat= 1225, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1250, 1242, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 82 PHE H 83 ASP H 5.50 &rst iat= 1234, 1254, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE HD2 HD1 82 PHE HA 4.41 &rst iat= 1236, -1, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, igr1= 0, igr2= 1250, 1242, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 82 PHE HA 83 ASP H 3.02 &rst iat= 1236, 1254, r1= 2.52, r2= 3.02, r3= 3.02, r4= 3.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE HA 83 ASP HA 4.52 &rst iat= 1236, 1256, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE HA 83 ASP HB3 4.65 &rst iat= 1236, 1259, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 82 PHE 2HB 3HB 83 ASP H 4.58 &rst iat= -1, 1254, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64, igr1= 1238, 1239, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 82 PHE 2HB 3HB 90 VAL 3HG1 2HG1 1HG1 4.15 &rst iat= -1, -1, r1= 5.09, r2= 5.59, r3= 5.59, r4= 6.09, igr1= 1238, 1239, igr2= 1366, 1365, 1364, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 ASP H 83 ASP HB2 4.21 &rst iat= 1254, 1258, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 ASP H 83 ASP HB3 4.18 &rst iat= 1254, 1259, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 ASP H 86 ALA H 5.46 &rst iat= 1254, 1301, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 83 ASP H 4.93 &rst iat= 1254, -1, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42, igr1= 0, igr2= 1307, 1306, 1305, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 ASP HA 84 VAL H 3.30 &rst iat= 1256, 1266, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 ASP HA 84 VAL HA 5.26 &rst iat= 1256, 1268, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 ASP HA 85 LEU H 4.09 &rst iat= 1256, 1282, r1= 3.59, r2= 4.09, r3= 4.09, r4= 4.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 ASP HA 86 ALA H 5.39 &rst iat= 1256, 1301, r1= 4.89, r2= 5.39, r3= 5.39, r4= 5.89, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 83 ASP HA 5.14 &rst iat= 1256, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1307, 1306, 1305, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 ASP HB2 84 VAL H 5.33 &rst iat= 1258, 1266, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 83 ASP HB2 86 ALA H 5.50 &rst iat= 1258, 1301, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 83 ASP HB2 4.42 &rst iat= 1258, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, igr1= 0, igr2= 1307, 1306, 1305, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 83 ASP HB3 84 VAL H 4.37 &rst iat= 1259, 1266, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 83 ASP HB3 3.90 &rst iat= 1259, -1, r1= 4.18, r2= 4.68, r3= 4.68, r4= 5.18, igr1= 0, igr2= 1307, 1306, 1305, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 VAL H 85 LEU H 3.50 &rst iat= 1266, 1282, r1= 3.00, r2= 3.50, r3= 3.50, r4= 4.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 VAL H 86 ALA H 5.50 &rst iat= 1266, 1301, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL 3HG2 2HG2 1HG2 84 VAL HA 3.89 &rst iat= 1268, -1, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, igr1= 0, igr2= 1370, 1369, 1368, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 84 VAL HA 91 ARG H 5.10 &rst iat= 1268, 1374, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 VAL HB 90 VAL HB 5.17 &rst iat= 1270, 1362, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 84 VAL HB 91 ARG H 5.50 &rst iat= 1270, 1374, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 LEU H 85 LEU HB2 3.05 &rst iat= 1282, 1286, r1= 2.55, r2= 3.05, r3= 3.05, r4= 3.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 LEU H 85 LEU HB3 3.99 &rst iat= 1282, 1287, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 LEU H 85 LEU HG 4.37 &rst iat= 1282, 1289, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 LEU H 86 ALA H 3.19 &rst iat= 1282, 1301, r1= 2.69, r2= 3.19, r3= 3.19, r4= 3.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 85 LEU H 4.65 &rst iat= 1282, -1, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 0, igr2= 1307, 1306, 1305, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 85 LEU HA 85 LEU HG 4.24 &rst iat= 1284, 1289, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 85 LEU HA 87 HID H 5.03 &rst iat= 1284, 1311, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 86 ALA H 3.03 &rst iat= 1301, -1, r1= 3.14, r2= 3.64, r3= 3.64, r4= 4.14, igr1= 0, igr2= 1307, 1306, 1305, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 ALA H 87 HID H 2.97 &rst iat= 1301, 1311, r1= 2.47, r2= 2.97, r3= 2.97, r4= 3.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 87 HID H 3.38 &rst iat= -1, 1311, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, igr1= 1307, 1306, 1305, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 87 HID HA 5.50 &rst iat= -1, 1313, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1307, 1306, 1305, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 87 HID HB2 5.35 &rst iat= -1, 1315, r1= 5.93, r2= 6.43, r3= 6.43, r4= 6.93, igr1= 1307, 1306, 1305, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 86 ALA 3HB 2HB 1HB 87 HID HB3 4.98 &rst iat= -1, 1316, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 1307, 1306, 1305, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 HID H 87 HID HB3 4.18 &rst iat= 1311, 1316, r1= 3.68, r2= 4.18, r3= 4.18, r4= 4.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 HID H 88 PRO HD2 4.97 &rst iat= 1311, 1329, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 87 HID HA 88 PRO HD2 3.48 &rst iat= 1313, 1329, r1= 2.98, r2= 3.48, r3= 3.48, r4= 3.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 PRO 3HG 2HG 87 HID HA 4.22 &rst iat= 1313, -1, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, igr1= 0, igr2= 1333, 1332, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 HID HB2 89 VAL HB 5.18 &rst iat= 1315, 1346, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 87 HID HB2 4.03 &rst iat= 1315, -1, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, igr1= 0, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 87 HID HB2 5.50 &rst iat= 1315, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1354, 1353, 1352, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 HID HB3 88 PRO HD2 4.93 &rst iat= 1316, 1329, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 PRO 3HG 2HG 87 HID HB3 5.50 &rst iat= 1316, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1333, 1332, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 87 HID HB3 89 VAL H 5.50 &rst iat= 1316, 1342, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 87 HID HB3 4.07 &rst iat= 1316, -1, r1= 4.39, r2= 4.89, r3= 4.89, r4= 5.39, igr1= 0, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 87 HID HB3 5.50 &rst iat= 1316, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1354, 1353, 1352, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 88 PRO HA 5.29 &rst iat= 1338, -1, r1= 5.85, r2= 6.35, r3= 6.35, r4= 6.85, igr1= 0, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 PRO HA 91 ARG H 4.57 &rst iat= 1338, 1374, r1= 4.07, r2= 4.57, r3= 4.57, r4= 5.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 91 ARG 3HD 2HD 88 PRO HA 5.50 &rst iat= 1338, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1385, 1384, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 PRO HA 92 SER H 4.84 &rst iat= 1338, 1398, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 88 PRO HD2 89 VAL H 5.50 &rst iat= 1329, 1342, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 88 PRO HD2 5.50 &rst iat= 1329, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 PRO 3HB 2HB 89 VAL 3HG1 2HG1 1HG1 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 1336, 1335, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 PRO 3HG 2HG 89 VAL H 4.79 &rst iat= -1, 1342, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, igr1= 1333, 1332, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 88 PRO 3HG 2HG 89 VAL 3HG1 2HG1 1HG1 5.50 &rst iat= -1, -1, r1= 6.11, r2= 6.61, r3= 11.01, r4= 11.51, igr1= 1333, 1332, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL H 89 VAL HB 3.72 &rst iat= 1342, 1346, r1= 3.22, r2= 3.72, r3= 3.72, r4= 4.22, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 89 VAL H 3.71 &rst iat= 1342, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 0, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 89 VAL H 4.53 &rst iat= 1342, -1, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, igr1= 0, igr2= 1354, 1353, 1352, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL H 90 VAL H 3.34 &rst iat= 1342, 1358, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL 3HG2 2HG2 1HG2 89 VAL H 4.79 &rst iat= 1342, -1, r1= 5.25, r2= 5.75, r3= 5.75, r4= 6.25, igr1= 0, igr2= 1370, 1369, 1368, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 89 VAL HA 3.52 &rst iat= 1344, -1, r1= 3.73, r2= 4.23, r3= 4.23, r4= 4.73, igr1= 0, igr2= 1350, 1349, 1348, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 89 VAL HA 3.59 &rst iat= 1344, -1, r1= 3.81, r2= 4.31, r3= 4.31, r4= 4.81, igr1= 0, igr2= 1354, 1353, 1352, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL HA 90 VAL HA 4.84 &rst iat= 1344, 1360, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL HA 92 SER H 4.27 &rst iat= 1344, 1398, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL HA 92 SER HB2 3.65 &rst iat= 1344, 1402, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL HA 93 TYR H 5.04 &rst iat= 1344, 1409, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL HB 90 VAL H 4.08 &rst iat= 1346, 1358, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 89 VAL 3HG1 2HG1 1HG1 90 VAL HB 4.95 &rst iat= -1, 1362, r1= 5.44, r2= 5.94, r3= 5.94, r4= 6.44, igr1= 1350, 1349, 1348, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 90 VAL HA 3.89 &rst iat= -1, 1360, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, igr1= 1354, 1353, 1352, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 92 SER HB2 4.71 &rst iat= -1, 1402, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 1354, 1353, 1352, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 92 SER HB3 5.45 &rst iat= -1, 1403, r1= 6.05, r2= 6.55, r3= 6.55, r4= 7.05, igr1= 1354, 1353, 1352, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 89 VAL 3HG2 2HG2 1HG2 93 TYR HB2 5.12 &rst iat= -1, 1413, r1= 5.65, r2= 6.15, r3= 6.15, r4= 6.65, igr1= 1354, 1353, 1352, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL H 90 VAL HB 3.34 &rst iat= 1358, 1362, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL 3HG1 2HG1 1HG1 90 VAL H 4.15 &rst iat= 1358, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 0, igr2= 1366, 1365, 1364, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL 3HG2 2HG2 1HG2 90 VAL H 3.18 &rst iat= 1358, -1, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, igr1= 0, igr2= 1370, 1369, 1368, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL H 91 ARG H 3.47 &rst iat= 1358, 1374, r1= 2.97, r2= 3.47, r3= 3.47, r4= 3.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL H 92 SER H 5.50 &rst iat= 1358, 1398, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL 3HG1 2HG1 1HG1 90 VAL HA 3.39 &rst iat= 1360, -1, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, igr1= 0, igr2= 1366, 1365, 1364, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL 3HG2 2HG2 1HG2 90 VAL HA 3.74 &rst iat= 1360, -1, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, igr1= 0, igr2= 1370, 1369, 1368, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL HA 92 SER H 5.50 &rst iat= 1360, 1398, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HA 93 TYR H 5.34 &rst iat= 1360, 1409, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HA 93 TYR HB2 4.71 &rst iat= 1360, 1413, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HA 93 TYR HB3 5.47 &rst iat= 1360, 1414, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HA 94 VAL H 4.95 &rst iat= 1360, 1430, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HA 94 VAL HB 4.78 &rst iat= 1360, 1434, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HB 91 ARG H 3.74 &rst iat= 1362, 1374, r1= 3.24, r2= 3.74, r3= 3.74, r4= 4.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL HB 91 ARG HA 5.50 &rst iat= 1362, 1376, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 90 VAL 3HG1 2HG1 1HG1 91 ARG H 4.57 &rst iat= -1, 1374, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, igr1= 1366, 1365, 1364, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL 3HG1 2HG1 1HG1 91 ARG HA 5.46 &rst iat= -1, 1376, r1= 6.06, r2= 6.56, r3= 6.56, r4= 7.06, igr1= 1366, 1365, 1364, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL 3HG1 2HG1 1HG1 94 VAL HB 3.72 &rst iat= -1, 1434, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 1366, 1365, 1364, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL 3HG1 2HG1 1HG1 94 VAL 1HG1 2HG1 3HG1 5.50 &rst iat= -1, -1, r1= 7.43, r2= 7.93, r3= 7.93, r4= 8.43, igr1= 1366, 1365, 1364, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 90 VAL 3HG2 2HG2 1HG2 91 ARG H 4.56 &rst iat= -1, 1374, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, igr1= 1370, 1369, 1368, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 ARG 3HB 2HB 91 ARG H 3.62 &rst iat= 1374, -1, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, igr1= 0, igr2= 1379, 1378, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 ARG 3HD 2HD 91 ARG HA 4.54 &rst iat= 1376, -1, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60, igr1= 0, igr2= 1385, 1384, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL 1HG1 2HG1 3HG1 91 ARG HA 5.24 &rst iat= 1376, -1, r1= 5.79, r2= 6.29, r3= 6.29, r4= 6.79, igr1= 0, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL 1HG2 2HG2 3HG2 91 ARG HA 4.32 &rst iat= 1376, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 0, igr2= 1440, 1441, 1442, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 ARG 3HB 2HB 91 ARG 3HD 2HD 4.20 &rst iat= -1, -1, r1= 4.21, r2= 4.71, r3= 9.11, r4= 9.61, igr1= 1379, 1378, igr2= 1385, 1384, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 ARG 3HD 2HD 92 SER H 4.93 &rst iat= -1, 1398, r1= 5.03, r2= 5.53, r3= 5.53, r4= 6.03, igr1= 1385, 1384, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 ARG 3HG 2HG 92 SER HA 4.19 &rst iat= -1, 1400, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, igr1= 1382, 1381, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 91 ARG 3HG 2HG 92 SER HB3 4.96 &rst iat= -1, 1403, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 1382, 1381, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 92 SER H 92 SER HB2 3.78 &rst iat= 1398, 1402, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 SER H 92 SER HB3 3.68 &rst iat= 1398, 1403, r1= 3.18, r2= 3.68, r3= 3.68, r4= 4.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 SER H 93 TYR H 5.50 &rst iat= 1398, 1409, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 SER H 94 VAL H 5.19 &rst iat= 1398, 1430, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 GLU 2HG 3HG 92 SER HA 5.50 &rst iat= 1400, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 92 SER HB2 93 TYR HB2 4.64 &rst iat= 1402, 1413, r1= 4.14, r2= 4.64, r3= 4.64, r4= 5.14, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 92 SER HB3 93 TYR H 4.43 &rst iat= 1403, 1409, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 TYR H 94 VAL H 5.27 &rst iat= 1409, 1430, r1= 4.77, r2= 5.27, r3= 5.27, r4= 5.77, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 TYR HA 95 LYS H 4.66 &rst iat= 1411, 1446, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 TYR HA 96 GLU H 4.52 &rst iat= 1411, 1468, r1= 4.02, r2= 4.52, r3= 4.52, r4= 5.02, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 93 TYR HA 96 GLU HB3 4.15 &rst iat= 1411, 1473, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 GLU 2HG 3HG 93 TYR HA 4.55 &rst iat= 1411, -1, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, igr1= 0, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 93 TYR HA 5.50 &rst iat= 1411, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1495, 1494, 1493, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 93 TYR HB2 94 VAL H 4.73 &rst iat= 1413, 1430, r1= 4.23, r2= 4.73, r3= 4.73, r4= 5.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL 1HG1 2HG1 3HG1 93 TYR HB2 5.50 &rst iat= 1413, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 93 TYR HB3 94 VAL H 4.77 &rst iat= 1414, 1430, r1= 4.27, r2= 4.77, r3= 4.77, r4= 5.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL H 94 VAL HB 3.28 &rst iat= 1430, 1434, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL 1HG1 2HG1 3HG1 94 VAL H 4.89 &rst iat= 1430, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 0, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL 1HG2 2HG2 3HG2 94 VAL H 3.83 &rst iat= 1430, -1, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, igr1= 0, igr2= 1440, 1441, 1442, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL H 95 LYS H 5.50 &rst iat= 1430, 1446, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL H 96 GLU H 5.50 &rst iat= 1430, 1468, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL 1HG1 2HG1 3HG1 94 VAL HA 4.22 &rst iat= 1432, -1, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, igr1= 0, igr2= 1436, 1437, 1438, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL HA 97 VAL H 4.85 &rst iat= 1432, 1483, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL HA 97 VAL HB 4.15 &rst iat= 1432, 1487, r1= 3.65, r2= 4.15, r3= 4.15, r4= 4.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 94 VAL HA 4.06 &rst iat= 1432, -1, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, igr1= 0, igr2= 1495, 1494, 1493, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL HB 95 LYS H 4.58 &rst iat= 1434, 1446, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 94 VAL 1HG1 2HG1 3HG1 95 LYS 3HB 2HB 5.38 &rst iat= -1, -1, r1= 6.75, r2= 7.25, r3= 7.25, r4= 7.75, igr1= 1436, 1437, 1438, igr2= 1451, 1450, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL 1HG2 2HG2 3HG2 95 LYS H 4.20 &rst iat= -1, 1446, r1= 4.54, r2= 5.04, r3= 5.04, r4= 5.54, igr1= 1440, 1441, 1442, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 94 VAL 1HG2 2HG2 3HG2 95 LYS HA 5.20 &rst iat= -1, 1448, r1= 5.74, r2= 6.24, r3= 6.24, r4= 6.74, igr1= 1440, 1441, 1442, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 95 LYS 3HB 2HB 95 LYS H 3.99 &rst iat= 1446, -1, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, igr1= 0, igr2= 1451, 1450, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 95 LYS H 96 GLU H 3.49 &rst iat= 1446, 1468, r1= 2.99, r2= 3.49, r3= 3.49, r4= 3.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LYS H 97 VAL H 5.17 &rst iat= 1446, 1483, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LYS HA 100 TRP HA 5.36 &rst iat= 1448, 1527, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 95 LYS 3HB 2HB 96 GLU 2HG 3HG 4.62 &rst iat= -1, -1, r1= 4.69, r2= 5.19, r3= 9.59, r4= 10.09, igr1= 1451, 1450, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 GLU H 96 GLU HB3 3.54 &rst iat= 1468, 1473, r1= 3.04, r2= 3.54, r3= 3.54, r4= 4.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 GLU 2HG 3HG 96 GLU H 4.04 &rst iat= 1468, -1, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, igr1= 0, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 GLU H 97 VAL H 3.19 &rst iat= 1468, 1483, r1= 2.69, r2= 3.19, r3= 3.19, r4= 3.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 96 GLU H 4.93 &rst iat= 1468, -1, r1= 5.42, r2= 5.92, r3= 5.92, r4= 6.42, igr1= 0, igr2= 1495, 1494, 1493, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 GLU H 98 SER H 5.50 &rst iat= 1468, 1499, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 GLU 2HG 3HG 96 GLU HA 3.94 &rst iat= 1470, -1, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, igr1= 0, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 GLU 2HG 3HG 96 GLU HB3 2.81 &rst iat= 1473, -1, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, igr1= 0, igr2= 1475, 1476, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 96 GLU HB3 97 VAL H 3.62 &rst iat= 1473, 1483, r1= 3.12, r2= 3.62, r3= 3.62, r4= 4.12, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 96 GLU HB3 97 VAL HA 4.28 &rst iat= 1473, 1485, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 96 GLU HB3 5.03 &rst iat= 1473, -1, r1= 5.54, r2= 6.04, r3= 6.04, r4= 6.54, igr1= 0, igr2= 1495, 1494, 1493, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL H 97 VAL HB 3.22 &rst iat= 1483, 1487, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL 3HG1 2HG1 1HG1 97 VAL H 4.30 &rst iat= 1483, -1, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, igr1= 0, igr2= 1491, 1490, 1489, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 97 VAL H 3.29 &rst iat= 1483, -1, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, igr1= 0, igr2= 1495, 1494, 1493, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL H 98 SER H 4.24 &rst iat= 1483, 1499, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL HA 98 SER HA 4.55 &rst iat= 1485, 1501, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL HB 98 SER H 4.10 &rst iat= 1487, 1499, r1= 3.60, r2= 4.10, r3= 4.10, r4= 4.60, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 97 VAL 3HG1 2HG1 1HG1 98 SER H 4.64 &rst iat= -1, 1499, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 1491, 1490, 1489, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL 3HG1 2HG1 1HG1 107 PHE HE1 HE2 5.03 &rst iat= -1, -1, r1= 6.28, r2= 6.78, r3= 6.78, r4= 7.28, igr1= 1491, 1490, 1489, igr2= 1656, 1660, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 98 SER H 4.91 &rst iat= -1, 1499, r1= 5.40, r2= 5.90, r3= 5.90, r4= 6.40, igr1= 1495, 1494, 1493, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 97 VAL 3HG2 2HG2 1HG2 107 PHE HE1 HE2 5.50 &rst iat= -1, -1, r1= 6.91, r2= 7.41, r3= 7.41, r4= 7.91, igr1= 1495, 1494, 1493, igr2= 1656, 1660, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 98 SER HA 99 GLU HA 5.17 &rst iat= 1501, 1512, r1= 4.67, r2= 5.17, r3= 5.17, r4= 5.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 98 SER 3HB 2HB 99 GLU H 5.04 &rst iat= -1, 1510, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 1504, 1503, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 99 GLU HA 100 TRP HA 5.20 &rst iat= 1512, 1527, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 100 TRP H 100 TRP HD1 5.19 &rst iat= 1525, 1533, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 103 ILE HB 104 PRO HA 5.19 &rst iat= 1581, 1606, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 104 PRO HA 105 GLN H 3.43 &rst iat= 1606, 1610, r1= 2.93, r2= 3.43, r3= 3.43, r4= 3.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 104 PRO HA 105 GLN HA 5.26 &rst iat= 1606, 1612, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 104 PRO 2HG 3HG 105 GLN 3HG 2HG 5.46 &rst iat= -1, -1, r1= 5.63, r2= 6.13, r3= 10.53, r4= 11.03, igr1= 1600, 1601, igr2= 1618, 1617, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 105 GLN H 106 LEU H 4.90 &rst iat= 1610, 1627, r1= 4.40, r2= 4.90, r3= 4.90, r4= 5.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 105 GLN 3HG 2HG 105 GLN HA 3.95 &rst iat= 1612, -1, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, igr1= 0, igr2= 1618, 1617, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 105 GLN HA 106 LEU H 3.46 &rst iat= 1612, 1627, r1= 2.96, r2= 3.46, r3= 3.46, r4= 3.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 105 GLN HA 106 LEU HB2 4.86 &rst iat= 1612, 1631, r1= 4.36, r2= 4.86, r3= 4.86, r4= 5.36, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 105 GLN HA 106 LEU HB3 5.50 &rst iat= 1612, 1632, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 105 GLN HA 115 GLY HA2 4.13 &rst iat= 1612, 1777, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 105 GLN HA 5.50 &rst iat= 1612, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 105 GLN 3HB 2HB 106 LEU H 5.50 &rst iat= -1, 1627, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1615, 1614, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 105 GLN 3HG 2HG 106 LEU H 5.50 &rst iat= -1, 1627, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1618, 1617, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 105 GLN 3HG 2HG 106 LEU HB2 5.20 &rst iat= -1, 1631, r1= 5.34, r2= 5.84, r3= 5.84, r4= 6.34, igr1= 1618, 1617, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU H 106 LEU HB2 3.56 &rst iat= 1627, 1631, r1= 3.06, r2= 3.56, r3= 3.56, r4= 4.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU H 106 LEU HG 5.33 &rst iat= 1627, 1634, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 106 LEU H 4.71 &rst iat= 1627, -1, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 0, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU H 107 PHE H 5.50 &rst iat= 1627, 1646, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU H 115 GLY HA2 3.68 &rst iat= 1627, 1777, r1= 3.18, r2= 3.68, r3= 3.68, r4= 4.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU H 115 GLY HA3 5.50 &rst iat= 1627, 1778, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU H 116 LEU H 5.25 &rst iat= 1627, 1782, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 106 LEU H 4.65 &rst iat= 1627, -1, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 106 LEU HA 4.73 &rst iat= 1629, -1, r1= 5.18, r2= 5.68, r3= 5.68, r4= 6.18, igr1= 0, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 106 LEU HA 3.60 &rst iat= 1629, -1, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, igr1= 0, igr2= 1640, 1641, 1642, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU HA 107 PHE H 3.28 &rst iat= 1629, 1646, r1= 2.78, r2= 3.28, r3= 3.28, r4= 3.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU HA 107 PHE HB2 5.34 &rst iat= 1629, 1650, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU HA 107 PHE HB3 5.50 &rst iat= 1629, 1651, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 106 LEU HA 5.47 &rst iat= 1629, -1, r1= 6.07, r2= 6.57, r3= 6.57, r4= 7.07, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 106 LEU HB2 3.72 &rst iat= 1631, -1, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 0, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU HB2 119 VAL HA 5.48 &rst iat= 1631, 1834, r1= 4.98, r2= 5.48, r3= 5.48, r4= 5.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 106 LEU HB2 4.21 &rst iat= 1631, -1, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, igr1= 0, igr2= 1840, 1839, 1838, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 106 LEU HB2 3.37 &rst iat= 1631, -1, r1= 3.55, r2= 4.05, r3= 4.05, r4= 4.55, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 106 LEU HB3 4.04 &rst iat= 1632, -1, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, igr1= 0, igr2= 1636, 1637, 1638, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU HB3 107 PHE H 5.41 &rst iat= 1632, 1646, r1= 4.91, r2= 5.41, r3= 5.41, r4= 5.91, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 106 LEU HB3 3.81 &rst iat= 1632, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU HG 107 PHE H 3.68 &rst iat= 1634, 1646, r1= 3.18, r2= 3.68, r3= 3.68, r4= 4.18, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 107 PHE H 5.16 &rst iat= -1, 1646, r1= 5.70, r2= 6.20, r3= 6.20, r4= 6.70, igr1= 1636, 1637, 1638, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 108 ILE HG13 4.50 &rst iat= -1, 1677, r1= 4.90, r2= 5.40, r3= 5.40, r4= 5.90, igr1= 1636, 1637, 1638, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 113 VAL 3HG1 2HG1 1HG1 4.19 &rst iat= -1, -1, r1= 5.54, r2= 6.04, r3= 6.04, r4= 6.54, igr1= 1636, 1637, 1638, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 119 VAL H 5.50 &rst iat= -1, 1832, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1636, 1637, 1638, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD1 2HD1 3HD1 119 VAL HA 5.37 &rst iat= -1, 1834, r1= 5.95, r2= 6.45, r3= 6.45, r4= 6.95, igr1= 1636, 1637, 1638, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 107 PHE H 3.60 &rst iat= -1, 1646, r1= 3.82, r2= 4.32, r3= 4.32, r4= 4.82, igr1= 1640, 1641, 1642, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 106 LEU 1HD2 2HD2 3HD2 107 PHE HA 5.50 &rst iat= -1, 1648, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1640, 1641, 1642, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 107 PHE H 108 ILE H 5.18 &rst iat= 1646, 1666, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HA 108 ILE H 2.97 &rst iat= 1648, 1666, r1= 2.47, r2= 2.97, r3= 2.97, r4= 3.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HA 108 ILE HB 4.99 &rst iat= 1648, 1670, r1= 4.49, r2= 4.99, r3= 4.99, r4= 5.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HA 108 ILE HG13 4.96 &rst iat= 1648, 1677, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HA 112 PHE HA 3.94 &rst iat= 1648, 1734, r1= 3.44, r2= 3.94, r3= 3.94, r4= 4.44, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HA 113 VAL H 3.62 &rst iat= 1648, 1752, r1= 3.12, r2= 3.62, r3= 3.62, r4= 4.12, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HA 113 VAL HB 5.50 &rst iat= 1648, 1756, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 107 PHE HA 5.50 &rst iat= 1648, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 107 PHE HA 3.81 &rst iat= 1648, -1, r1= 4.08, r2= 4.58, r3= 4.58, r4= 5.08, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 107 PHE HA 114 GLY H 5.49 &rst iat= 1648, 1768, r1= 4.99, r2= 5.49, r3= 5.49, r4= 5.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HB2 108 ILE H 5.05 &rst iat= 1650, 1666, r1= 4.55, r2= 5.05, r3= 5.05, r4= 5.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HB2 112 PHE HA 5.50 &rst iat= 1650, 1734, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HB3 108 ILE H 4.56 &rst iat= 1651, 1666, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HB3 110 ALA H 5.19 &rst iat= 1651, 1707, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HB3 110 ALA HA 5.18 &rst iat= 1651, 1709, r1= 4.68, r2= 5.18, r3= 5.18, r4= 5.68, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 107 PHE HE1 HE2 113 VAL H 5.50 &rst iat= -1, 1752, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1656, 1660, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE H 108 ILE HB 3.58 &rst iat= 1666, 1670, r1= 3.08, r2= 3.58, r3= 3.58, r4= 4.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE H 108 ILE HG12 4.85 &rst iat= 1666, 1676, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE H 108 ILE HG13 5.24 &rst iat= 1666, 1677, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 108 ILE H 4.69 &rst iat= 1666, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 0, igr2= 1681, 1680, 1679, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 108 ILE H 4.81 &rst iat= 1666, -1, r1= 5.28, r2= 5.78, r3= 5.78, r4= 6.28, igr1= 0, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE H 110 ALA H 5.44 &rst iat= 1666, 1707, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE H 110 ALA HA 5.47 &rst iat= 1666, 1709, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE H 112 PHE HA 4.84 &rst iat= 1666, 1734, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 108 ILE H 5.46 &rst iat= 1666, -1, r1= 6.06, r2= 6.56, r3= 6.56, r4= 7.06, igr1= 0, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 108 ILE H 3.26 &rst iat= 1666, -1, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE HA 108 ILE HG13 4.17 &rst iat= 1668, 1677, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 108 ILE HA 4.30 &rst iat= 1668, -1, r1= 4.66, r2= 5.16, r3= 5.16, r4= 5.66, igr1= 0, igr2= 1681, 1680, 1679, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 108 ILE HA 3.62 &rst iat= 1668, -1, r1= 3.85, r2= 4.35, r3= 4.35, r4= 4.85, igr1= 0, igr2= 1674, 1673, 1672, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE HA 109 LYS H 3.16 &rst iat= 1668, 1685, r1= 2.66, r2= 3.16, r3= 3.16, r4= 3.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE HA 109 LYS HA 4.49 &rst iat= 1668, 1687, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE HA 110 ALA H 5.50 &rst iat= 1668, 1707, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 108 ILE HB 3.64 &rst iat= 1670, -1, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, igr1= 0, igr2= 1681, 1680, 1679, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE HB 109 LYS H 5.13 &rst iat= 1670, 1685, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU 2HB 3HB 108 ILE HB 4.67 &rst iat= 1670, -1, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, igr1= 0, igr2= 1721, 1722, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 108 ILE HB 4.15 &rst iat= 1670, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 0, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 108 ILE HB 3.53 &rst iat= 1670, -1, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE HG13 113 VAL H 5.28 &rst iat= 1677, 1752, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 108 ILE HG13 3.35 &rst iat= 1677, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 109 LYS H 5.05 &rst iat= -1, 1685, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 1681, 1680, 1679, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 113 VAL 3HG1 2HG1 1HG1 4.61 &rst iat= -1, -1, r1= 6.15, r2= 6.65, r3= 6.65, r4= 7.15, igr1= 1681, 1680, 1679, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 131 MET H 5.50 &rst iat= -1, 2028, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1681, 1680, 1679, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HD1 2HD1 1HD1 131 MET 2HB 3HB 5.09 &rst iat= -1, -1, r1= 6.36, r2= 6.86, r3= 6.86, r4= 7.36, igr1= 1681, 1680, 1679, igr2= 2032, 2033, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 108 ILE HG12 3.67 &rst iat= -1, 1676, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, igr1= 1674, 1673, 1672, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 108 ILE HG13 3.78 &rst iat= -1, 1677, r1= 4.04, r2= 4.54, r3= 4.54, r4= 5.04, igr1= 1674, 1673, 1672, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 109 LYS H 3.67 &rst iat= -1, 1685, r1= 3.91, r2= 4.41, r3= 4.41, r4= 4.91, igr1= 1674, 1673, 1672, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 109 LYS HA 4.61 &rst iat= -1, 1687, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 1674, 1673, 1672, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 109 LYS HB2 3.93 &rst iat= -1, 1689, r1= 4.22, r2= 4.72, r3= 4.72, r4= 5.22, igr1= 1674, 1673, 1672, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 108 ILE 3HG2 2HG2 1HG2 109 LYS HB3 4.48 &rst iat= -1, 1690, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, igr1= 1674, 1673, 1672, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 109 LYS H 110 ALA HA 5.38 &rst iat= 1685, 1709, r1= 4.88, r2= 5.38, r3= 5.38, r4= 5.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 109 LYS HA 110 ALA H 3.54 &rst iat= 1687, 1707, r1= 3.04, r2= 3.54, r3= 3.54, r4= 4.04, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 109 LYS HA 110 ALA HA 4.71 &rst iat= 1687, 1709, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 109 LYS HB3 4.62 &rst iat= 1690, -1, r1= 5.05, r2= 5.55, r3= 5.55, r4= 6.05, igr1= 0, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 110 ALA H 3.55 &rst iat= 1707, -1, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, igr1= 0, igr2= 1712, 1713, 1711, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 110 ALA HA 111 GLU HA 4.74 &rst iat= 1709, 1719, r1= 4.24, r2= 4.74, r3= 4.74, r4= 5.24, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 111 GLU H 4.53 &rst iat= -1, 1717, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, igr1= 1712, 1713, 1711, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 110 ALA 2HB 3HB 1HB 111 GLU HA 4.71 &rst iat= -1, 1719, r1= 5.16, r2= 5.66, r3= 5.66, r4= 6.16, igr1= 1712, 1713, 1711, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 111 GLU H 111 GLU HG2 4.67 &rst iat= 1717, 1724, r1= 4.17, r2= 4.67, r3= 4.67, r4= 5.17, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU 2HB 3HB 111 GLU H 3.80 &rst iat= 1717, -1, r1= 3.77, r2= 4.27, r3= 4.27, r4= 4.77, igr1= 0, igr2= 1721, 1722, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 111 GLU HA 111 GLU HG2 4.13 &rst iat= 1719, 1724, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU HA 111 GLU HG3 4.06 &rst iat= 1719, 1725, r1= 3.56, r2= 4.06, r3= 4.06, r4= 4.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU HA 112 PHE H 2.63 &rst iat= 1719, 1732, r1= 2.13, r2= 2.63, r3= 2.63, r4= 3.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU HA 112 PHE HA 5.19 &rst iat= 1719, 1734, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 112 PHE 3HB 2HB 111 GLU HA 4.44 &rst iat= 1719, -1, r1= 4.48, r2= 4.98, r3= 4.98, r4= 5.48, igr1= 0, igr2= 1737, 1736, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 111 GLU HG2 112 PHE H 5.06 &rst iat= 1724, 1732, r1= 4.56, r2= 5.06, r3= 5.06, r4= 5.56, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU HG3 112 PHE H 4.56 &rst iat= 1725, 1732, r1= 4.06, r2= 4.56, r3= 4.56, r4= 5.06, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 111 GLU 2HB 3HB 112 PHE H 4.57 &rst iat= -1, 1732, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, igr1= 1721, 1722, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 112 PHE 3HB 2HB 112 PHE H 2.91 &rst iat= 1732, -1, r1= 2.77, r2= 3.27, r3= 3.27, r4= 3.77, igr1= 0, igr2= 1737, 1736, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 112 PHE HA 113 VAL H 3.37 &rst iat= 1734, 1752, r1= 2.87, r2= 3.37, r3= 3.37, r4= 3.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 112 PHE HA 113 VAL HA 5.00 &rst iat= 1734, 1754, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 112 PHE HA 113 VAL HB 4.69 &rst iat= 1734, 1756, r1= 4.19, r2= 4.69, r3= 4.69, r4= 5.19, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 112 PHE HA 5.50 &rst iat= 1734, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 112 PHE HA 3.92 &rst iat= 1734, -1, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 112 PHE HA 114 GLY H 4.63 &rst iat= 1734, 1768, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 112 PHE 3HB 2HB 113 VAL H 4.93 &rst iat= -1, 1752, r1= 5.03, r2= 5.53, r3= 5.53, r4= 6.03, igr1= 1737, 1736, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 112 PHE 3HB 2HB 113 VAL HB 5.50 &rst iat= -1, 1756, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1737, 1736, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 112 PHE HD1 HD2 114 GLY HA2 4.94 &rst iat= -1, 1770, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 1740, 1748, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL H 113 VAL HB 3.58 &rst iat= 1752, 1756, r1= 3.08, r2= 3.58, r3= 3.58, r4= 4.08, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 113 VAL H 4.26 &rst iat= 1752, -1, r1= 4.62, r2= 5.12, r3= 5.12, r4= 5.62, igr1= 0, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 113 VAL H 3.53 &rst iat= 1752, -1, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL H 114 GLY H 3.19 &rst iat= 1752, 1768, r1= 2.69, r2= 3.19, r3= 3.19, r4= 3.69, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL H 114 GLY HA2 5.47 &rst iat= 1752, 1770, r1= 4.97, r2= 5.47, r3= 5.47, r4= 5.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 113 VAL HA 3.44 &rst iat= 1754, -1, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, igr1= 0, igr2= 1760, 1759, 1758, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 113 VAL HA 3.23 &rst iat= 1754, -1, r1= 3.38, r2= 3.88, r3= 3.88, r4= 4.38, igr1= 0, igr2= 1764, 1763, 1762, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL HB 114 GLY H 3.47 &rst iat= 1756, 1768, r1= 2.97, r2= 3.47, r3= 3.47, r4= 3.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 114 GLY H 4.28 &rst iat= -1, 1768, r1= 4.64, r2= 5.14, r3= 5.14, r4= 5.64, igr1= 1760, 1759, 1758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 114 GLY HA2 5.50 &rst iat= -1, 1770, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1760, 1759, 1758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG1 2HG1 1HG1 114 GLY HA3 5.50 &rst iat= -1, 1771, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1760, 1759, 1758, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 113 VAL 3HG2 2HG2 1HG2 114 GLY H 4.35 &rst iat= -1, 1768, r1= 4.72, r2= 5.22, r3= 5.22, r4= 5.72, igr1= 1764, 1763, 1762, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 114 GLY H 4.96 &rst iat= 1768, -1, r1= 5.46, r2= 5.96, r3= 5.96, r4= 6.46, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 114 GLY HA2 115 GLY HA3 5.29 &rst iat= 1770, 1778, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 114 GLY HA2 118 ILE HB 4.34 &rst iat= 1770, 1817, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 114 GLY HA2 118 ILE HG13 5.26 &rst iat= 1770, 1824, r1= 4.76, r2= 5.26, r3= 5.26, r4= 5.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 114 GLY HA2 4.67 &rst iat= 1770, -1, r1= 5.11, r2= 5.61, r3= 5.61, r4= 6.11, igr1= 0, igr2= 1827, 1826, 1828, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 114 GLY HA2 5.50 &rst iat= 1770, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 114 GLY HA3 118 ILE H 5.50 &rst iat= 1771, 1813, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 114 GLY HA3 118 ILE HB 4.02 &rst iat= 1771, 1817, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 114 GLY HA3 118 ILE HG13 5.31 &rst iat= 1771, 1824, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 114 GLY HA3 4.69 &rst iat= 1771, -1, r1= 5.13, r2= 5.63, r3= 5.63, r4= 6.13, igr1= 0, igr2= 1827, 1826, 1828, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 114 GLY HA3 5.38 &rst iat= 1771, -1, r1= 5.96, r2= 6.46, r3= 6.46, r4= 6.96, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 115 GLY H 118 ILE H 5.34 &rst iat= 1775, 1813, r1= 4.84, r2= 5.34, r3= 5.34, r4= 5.84, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 115 GLY H 118 ILE HB 4.36 &rst iat= 1775, 1817, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 115 GLY H 118 ILE HG12 5.15 &rst iat= 1775, 1823, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 115 GLY H 4.25 &rst iat= 1775, -1, r1= 4.60, r2= 5.10, r3= 5.10, r4= 5.60, igr1= 0, igr2= 1827, 1826, 1828, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 115 GLY H 5.40 &rst iat= 1775, -1, r1= 5.99, r2= 6.49, r3= 6.49, r4= 6.99, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 115 GLY HA2 116 LEU H 2.92 &rst iat= 1777, 1782, r1= 2.42, r2= 2.92, r3= 2.92, r4= 3.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 115 GLY HA2 118 ILE HB 5.46 &rst iat= 1777, 1817, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 115 GLY HA2 118 ILE HG12 4.37 &rst iat= 1777, 1823, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 115 GLY HA2 5.26 &rst iat= 1777, -1, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 115 GLY HA3 118 ILE HB 5.50 &rst iat= 1778, 1817, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 115 GLY HA3 118 ILE HG12 5.50 &rst iat= 1778, 1823, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 116 LEU H 118 ILE H 5.09 &rst iat= 1782, 1813, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 116 LEU H 119 VAL H 5.42 &rst iat= 1782, 1832, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 116 LEU HA 4.89 &rst iat= 1784, -1, r1= 5.37, r2= 5.87, r3= 5.87, r4= 6.37, igr1= 0, igr2= 1840, 1839, 1838, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 116 LEU HA 5.50 &rst iat= 1784, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE H 118 ILE HB 3.01 &rst iat= 1813, 1817, r1= 2.51, r2= 3.01, r3= 3.01, r4= 3.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE H 118 ILE HG12 4.11 &rst iat= 1813, 1823, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE H 118 ILE HG13 4.01 &rst iat= 1813, 1824, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 118 ILE H 4.97 &rst iat= 1813, -1, r1= 5.47, r2= 5.97, r3= 5.97, r4= 6.47, igr1= 0, igr2= 1827, 1826, 1828, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE HA 118 ILE HG12 3.87 &rst iat= 1815, 1823, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 118 ILE HA 3.63 &rst iat= 1815, -1, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, igr1= 0, igr2= 1827, 1826, 1828, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HB 2HB 118 ILE HA 3.73 &rst iat= 1815, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, igr1= 0, igr2= 1867, 1866, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HD 2HD 118 ILE HA 4.96 &rst iat= 1815, -1, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 0, igr2= 1873, 1872, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HE 2HE 118 ILE HA 5.42 &rst iat= 1815, -1, r1= 5.58, r2= 6.08, r3= 6.08, r4= 6.58, igr1= 0, igr2= 1876, 1875, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 118 ILE HA 3.69 &rst iat= 1815, -1, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, igr1= 0, igr2= 1870, 1869, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 118 ILE HB 3.50 &rst iat= 1817, -1, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70, igr1= 0, igr2= 1827, 1826, 1828, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE HB 119 VAL HA 5.50 &rst iat= 1817, 1834, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 118 ILE HB 119 VAL HB 5.15 &rst iat= 1817, 1836, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 118 ILE HB 4.27 &rst iat= 1817, -1, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 121 LYS 3HB 2HB 5.06 &rst iat= -1, -1, r1= 6.32, r2= 6.82, r3= 6.82, r4= 7.32, igr1= 1827, 1826, 1828, igr2= 1867, 1866, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 121 LYS 3HD 2HD 4.32 &rst iat= -1, -1, r1= 4.69, r2= 5.19, r3= 9.59, r4= 10.09, igr1= 1827, 1826, 1828, igr2= 1873, 1872, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 118 ILE 2HD1 1HD1 3HD1 121 LYS 3HE 2HE 4.71 &rst iat= -1, -1, r1= 5.85, r2= 6.35, r3= 6.35, r4= 6.85, igr1= 1827, 1826, 1828, igr2= 1876, 1875, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL H 119 VAL HB 3.05 &rst iat= 1832, 1836, r1= 2.55, r2= 3.05, r3= 3.05, r4= 3.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 119 VAL H 4.13 &rst iat= 1832, -1, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, igr1= 0, igr2= 1840, 1839, 1838, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 119 VAL H 3.32 &rst iat= 1832, -1, r1= 3.49, r2= 3.99, r3= 3.99, r4= 4.49, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL H 120 THR H 3.35 &rst iat= 1832, 1848, r1= 2.85, r2= 3.35, r3= 3.35, r4= 3.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL H 121 LYS H 5.50 &rst iat= 1832, 1862, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 119 VAL HA 3.42 &rst iat= 1834, -1, r1= 3.61, r2= 4.11, r3= 4.11, r4= 4.61, igr1= 0, igr2= 1840, 1839, 1838, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 119 VAL HA 3.35 &rst iat= 1834, -1, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, igr1= 0, igr2= 1844, 1843, 1842, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL HA 120 THR HA 4.87 &rst iat= 1834, 1850, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL HA 121 LYS H 5.08 &rst iat= 1834, 1862, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL HA 122 MET H 4.26 &rst iat= 1834, 1884, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL HA 122 MET HB2 4.02 &rst iat= 1834, 1888, r1= 3.52, r2= 4.02, r3= 4.02, r4= 4.52, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL HA 122 MET HB3 4.76 &rst iat= 1834, 1889, r1= 4.26, r2= 4.76, r3= 4.76, r4= 5.26, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL HB 120 THR H 4.17 &rst iat= 1836, 1848, r1= 3.67, r2= 4.17, r3= 4.17, r4= 4.67, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 120 THR H 4.55 &rst iat= -1, 1848, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, igr1= 1840, 1839, 1838, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 120 THR HA 4.33 &rst iat= -1, 1850, r1= 4.70, r2= 5.20, r3= 5.20, r4= 5.70, igr1= 1840, 1839, 1838, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG1 2HG1 1HG1 122 MET H 5.50 &rst iat= -1, 1884, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 1840, 1839, 1838, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 119 VAL 3HG2 2HG2 1HG2 120 THR H 4.51 &rst iat= -1, 1848, r1= 4.92, r2= 5.42, r3= 5.42, r4= 5.92, igr1= 1844, 1843, 1842, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR H 120 THR HB 3.92 &rst iat= 1848, 1852, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 120 THR H 121 LYS H 3.25 &rst iat= 1848, 1862, r1= 2.75, r2= 3.25, r3= 3.25, r4= 3.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 120 THR 2HG2 1HG2 3HG2 120 THR HA 3.34 &rst iat= 1850, -1, r1= 3.51, r2= 4.01, r3= 4.01, r4= 4.51, igr1= 0, igr2= 1855, 1854, 1856, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR HA 122 MET H 4.97 &rst iat= 1850, 1884, r1= 4.47, r2= 4.97, r3= 4.97, r4= 5.47, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU 3HB 2HB 120 THR HA 3.59 &rst iat= 1850, -1, r1= 3.53, r2= 4.03, r3= 4.03, r4= 4.53, igr1= 0, igr2= 1906, 1905, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 2HD1 3HD1 1HD1 120 THR HA 3.98 &rst iat= 1850, -1, r1= 4.28, r2= 4.78, r3= 4.78, r4= 5.28, igr1= 0, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR HB 121 LYS H 4.13 &rst iat= 1852, 1862, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 121 LYS 3HB 2HB 120 THR HB 4.97 &rst iat= 1852, -1, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 0, igr2= 1867, 1866, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR 2HG2 1HG2 3HG2 121 LYS H 4.04 &rst iat= -1, 1862, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, igr1= 1855, 1854, 1856, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR 2HG2 1HG2 3HG2 121 LYS HA 5.48 &rst iat= -1, 1864, r1= 6.08, r2= 6.58, r3= 6.58, r4= 7.08, igr1= 1855, 1854, 1856, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR 2HG2 1HG2 3HG2 123 LEU 2HD1 3HD1 1HD1 4.34 &rst iat= -1, -1, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 1855, 1854, 1856, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 120 THR 2HG2 1HG2 3HG2 124 GLU HG2 4.99 &rst iat= -1, 1927, r1= 5.49, r2= 5.99, r3= 5.99, r4= 6.49, igr1= 1855, 1854, 1856, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HB 2HB 121 LYS H 2.75 &rst iat= 1862, -1, r1= 2.59, r2= 3.09, r3= 3.09, r4= 3.59, igr1= 0, igr2= 1867, 1866, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 121 LYS H 4.32 &rst iat= 1862, -1, r1= 4.35, r2= 4.85, r3= 4.85, r4= 5.35, igr1= 0, igr2= 1870, 1869, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS H 122 MET H 3.24 &rst iat= 1862, 1884, r1= 2.74, r2= 3.24, r3= 3.24, r4= 3.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 121 LYS 3HG 2HG 121 LYS HA 3.81 &rst iat= 1864, -1, r1= 3.78, r2= 4.28, r3= 4.28, r4= 4.78, igr1= 0, igr2= 1870, 1869, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HB 2HB 121 LYS 3HE 2HE 4.65 &rst iat= -1, -1, r1= 5.36, r2= 5.86, r3= 5.86, r4= 6.36, igr1= 1867, 1866, igr2= 1876, 1875, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HB 2HB 122 MET H 3.40 &rst iat= -1, 1884, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, igr1= 1867, 1866, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HD 2HD 122 MET H 4.85 &rst iat= -1, 1884, r1= 4.94, r2= 5.44, r3= 5.44, r4= 5.94, igr1= 1873, 1872, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HE 2HE 122 MET H 5.50 &rst iat= -1, 1884, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1876, 1875, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 121 LYS 3HD 2HD 2.77 &rst iat= -1, -1, r1= 2.61, r2= 3.11, r3= 7.51, r4= 8.01, igr1= 1870, 1869, igr2= 1873, 1872, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 121 LYS 3HE 2HE 3.66 &rst iat= -1, -1, r1= 3.61, r2= 4.11, r3= 8.51, r4= 9.01, igr1= 1870, 1869, igr2= 1876, 1875, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 122 MET H 5.16 &rst iat= -1, 1884, r1= 5.29, r2= 5.79, r3= 5.79, r4= 6.29, igr1= 1870, 1869, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 122 MET HA 5.50 &rst iat= -1, 1886, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1870, 1869, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 121 LYS 3HG 2HG 122 MET HB2 5.50 &rst iat= -1, 1888, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1870, 1869, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 122 MET H 123 LEU H 3.04 &rst iat= 1884, 1901, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET H 123 LEU HA 5.50 &rst iat= 1884, 1903, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET H 128 LEU H 5.50 &rst iat= 1884, 1965, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU 3HB 2HB 122 MET HA 5.50 &rst iat= 1886, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1906, 1905, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 122 MET HA 127 ASP H 4.63 &rst iat= 1886, 1953, r1= 4.13, r2= 4.63, r3= 4.63, r4= 5.13, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HA 127 ASP HB2 4.49 &rst iat= 1886, 1957, r1= 3.99, r2= 4.49, r3= 4.49, r4= 4.99, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HA 128 LEU H 4.20 &rst iat= 1886, 1965, r1= 3.70, r2= 4.20, r3= 4.20, r4= 4.70, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HB2 123 LEU H 4.87 &rst iat= 1888, 1901, r1= 4.37, r2= 4.87, r3= 4.87, r4= 5.37, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HB2 128 LEU H 5.03 &rst iat= 1888, 1965, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HB2 128 LEU HB2 4.60 &rst iat= 1888, 1969, r1= 4.10, r2= 4.60, r3= 4.60, r4= 5.10, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HB2 128 LEU HB3 5.11 &rst iat= 1888, 1970, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 122 MET HB2 5.42 &rst iat= 1888, -1, r1= 6.01, r2= 6.51, r3= 6.51, r4= 7.01, igr1= 0, igr2= 1978, 1979, 1980, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 122 MET HB3 123 LEU H 5.50 &rst iat= 1889, 1901, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HB3 128 LEU H 4.53 &rst iat= 1889, 1965, r1= 4.03, r2= 4.53, r3= 4.53, r4= 5.03, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 122 MET HB3 128 LEU HB2 4.43 &rst iat= 1889, 1969, r1= 3.93, r2= 4.43, r3= 4.43, r4= 4.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 122 MET HB3 4.52 &rst iat= 1889, -1, r1= 4.93, r2= 5.43, r3= 5.43, r4= 5.93, igr1= 0, igr2= 1978, 1979, 1980, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 3HB 2HB 123 LEU H 3.32 &rst iat= 1901, -1, r1= 3.23, r2= 3.73, r3= 3.73, r4= 4.23, igr1= 0, igr2= 1906, 1905, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 2HD1 3HD1 1HD1 123 LEU H 4.63 &rst iat= 1901, -1, r1= 5.06, r2= 5.56, r3= 5.56, r4= 6.06, igr1= 0, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU H 124 GLU H 3.15 &rst iat= 1901, 1920, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU H 124 GLU HG2 5.09 &rst iat= 1901, 1927, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU 2HB 3HB 123 LEU H 5.13 &rst iat= 1901, -1, r1= 5.26, r2= 5.76, r3= 5.76, r4= 6.26, igr1= 0, igr2= 1924, 1925, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU H 127 ASP H 5.50 &rst iat= 1901, 1953, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU 1HD2 2HD2 3HD2 123 LEU HA 3.21 &rst iat= 1903, -1, r1= 3.36, r2= 3.86, r3= 3.86, r4= 4.36, igr1= 0, igr2= 1914, 1915, 1916, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU HA 124 GLU HA 4.84 &rst iat= 1903, 1922, r1= 4.34, r2= 4.84, r3= 4.84, r4= 5.34, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU HA 128 LEU H 3.92 &rst iat= 1903, 1965, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU HA 128 LEU HB2 4.08 &rst iat= 1903, 1969, r1= 3.58, r2= 4.08, r3= 4.08, r4= 4.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU HA 128 LEU HB3 3.65 &rst iat= 1903, 1970, r1= 3.15, r2= 3.65, r3= 3.65, r4= 4.15, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU HA 129 LYS H 5.07 &rst iat= 1903, 1984, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 123 LEU 3HB 2HB 123 LEU 2HD1 3HD1 1HD1 3.70 &rst iat= -1, -1, r1= 4.49, r2= 4.99, r3= 4.99, r4= 5.49, igr1= 1906, 1905, igr2= 1911, 1912, 1910, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 3HB 2HB 124 GLU H 3.98 &rst iat= -1, 1920, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 1906, 1905, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 2HD1 3HD1 1HD1 124 GLU HA 4.65 &rst iat= -1, 1922, r1= 5.08, r2= 5.58, r3= 5.58, r4= 6.08, igr1= 1911, 1912, 1910, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 2HD1 3HD1 1HD1 124 GLU HG2 5.21 &rst iat= -1, 1927, r1= 5.76, r2= 6.26, r3= 6.26, r4= 6.76, igr1= 1911, 1912, 1910, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 1HD2 2HD2 3HD2 128 LEU HB2 5.26 &rst iat= -1, 1969, r1= 5.82, r2= 6.32, r3= 6.32, r4= 6.82, igr1= 1914, 1915, 1916, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 123 LEU 1HD2 2HD2 3HD2 128 LEU HB3 5.37 &rst iat= -1, 1970, r1= 5.95, r2= 6.45, r3= 6.45, r4= 6.95, igr1= 1914, 1915, 1916, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 124 GLU H 124 GLU HG2 3.81 &rst iat= 1920, 1927, r1= 3.31, r2= 3.81, r3= 3.81, r4= 4.31, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU H 124 GLU HG3 4.16 &rst iat= 1920, 1928, r1= 3.66, r2= 4.16, r3= 4.16, r4= 4.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU 2HB 3HB 124 GLU H 2.91 &rst iat= 1920, -1, r1= 2.77, r2= 3.27, r3= 3.27, r4= 3.77, igr1= 0, igr2= 1924, 1925, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 124 GLU H 125 SER HA 5.36 &rst iat= 1920, 1937, r1= 4.86, r2= 5.36, r3= 5.36, r4= 5.86, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU H 125 SER HB2 5.45 &rst iat= 1920, 1939, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU HA 124 GLU HG2 4.00 &rst iat= 1922, 1927, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU 2HB 3HB 124 GLU HA 2.98 &rst iat= 1922, -1, r1= 2.84, r2= 3.34, r3= 3.34, r4= 3.84, igr1= 0, igr2= 1924, 1925, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 124 GLU HA 126 GLY H 5.29 &rst iat= 1922, 1946, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU HG2 125 SER H 5.50 &rst iat= 1927, 1935, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 124 GLU 2HB 3HB 125 SER H 3.17 &rst iat= -1, 1935, r1= 3.06, r2= 3.56, r3= 3.56, r4= 4.06, igr1= 1924, 1925, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 124 GLU 2HB 3HB 125 SER HB2 5.50 &rst iat= -1, 1939, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1924, 1925, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 125 SER H 125 SER HB2 3.73 &rst iat= 1935, 1939, r1= 3.23, r2= 3.73, r3= 3.73, r4= 4.23, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 125 SER H 125 SER HB3 3.95 &rst iat= 1935, 1940, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 125 SER H 126 GLY H 3.16 &rst iat= 1935, 1946, r1= 2.66, r2= 3.16, r3= 3.16, r4= 3.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 125 SER HB2 126 GLY H 4.70 &rst iat= 1939, 1946, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 125 SER HB3 126 GLY H 5.50 &rst iat= 1940, 1946, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 126 GLY H 126 GLY HA2 2.90 &rst iat= 1946, 1948, r1= 2.40, r2= 2.90, r3= 2.90, r4= 3.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 126 GLY H 127 ASP H 2.66 &rst iat= 1946, 1953, r1= 2.16, r2= 2.66, r3= 2.66, r4= 3.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 126 GLY H 127 ASP HB2 5.50 &rst iat= 1946, 1957, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 126 GLY HA2 128 LEU H 4.70 &rst iat= 1948, 1965, r1= 4.20, r2= 4.70, r3= 4.70, r4= 5.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS 2HB 3HB 126 GLY HA2 4.67 &rst iat= 1948, -1, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, igr1= 0, igr2= 1988, 1989, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 3HE 2HE 126 GLY HA2 5.50 &rst iat= 1948, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 1998, 1997, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 126 GLY HA3 127 ASP HA 4.92 &rst iat= 1949, 1955, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 126 GLY HA3 128 LEU H 4.88 &rst iat= 1949, 1965, r1= 4.38, r2= 4.88, r3= 4.88, r4= 5.38, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 127 ASP H 127 ASP HB2 3.33 &rst iat= 1953, 1957, r1= 2.83, r2= 3.33, r3= 3.33, r4= 3.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 127 ASP H 128 LEU H 3.16 &rst iat= 1953, 1965, r1= 2.66, r2= 3.16, r3= 3.16, r4= 3.66, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 127 ASP HB2 128 LEU H 4.82 &rst iat= 1957, 1965, r1= 4.32, r2= 4.82, r3= 4.82, r4= 5.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU H 128 LEU HB2 4.07 &rst iat= 1965, 1969, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU H 128 LEU HB3 3.09 &rst iat= 1965, 1970, r1= 2.59, r2= 3.09, r3= 3.09, r4= 3.59, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 128 LEU H 4.24 &rst iat= 1965, -1, r1= 4.59, r2= 5.09, r3= 5.09, r4= 5.59, igr1= 0, igr2= 1978, 1979, 1980, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 128 LEU H 129 LYS H 3.30 &rst iat= 1965, 1984, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 128 LEU HA 3.19 &rst iat= 1967, -1, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33, igr1= 0, igr2= 1978, 1979, 1980, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 128 LEU HA 130 LYS H 5.07 &rst iat= 1967, 2006, r1= 4.57, r2= 5.07, r3= 5.07, r4= 5.57, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 131 MET 2HE 3HE 1HE 128 LEU HA 3.63 &rst iat= 1967, -1, r1= 3.86, r2= 4.36, r3= 4.36, r4= 4.86, igr1= 0, igr2= 2040, 2041, 2039, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 128 LEU HB2 3.45 &rst iat= 1969, -1, r1= 3.64, r2= 4.14, r3= 4.14, r4= 4.64, igr1= 0, igr2= 1978, 1979, 1980, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 128 LEU HB2 129 LYS H 4.59 &rst iat= 1969, 1984, r1= 4.09, r2= 4.59, r3= 4.59, r4= 5.09, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU HB3 129 LYS H 4.48 &rst iat= 1970, 1984, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 129 LYS H 4.86 &rst iat= -1, 1984, r1= 5.34, r2= 5.84, r3= 5.84, r4= 6.34, igr1= 1978, 1979, 1980, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 131 MET 2HE 3HE 1HE 3.67 &rst iat= -1, -1, r1= 4.79, r2= 5.29, r3= 5.29, r4= 5.79, igr1= 1978, 1979, 1980, igr2= 2040, 2041, 2039, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 128 LEU 1HD2 2HD2 3HD2 132 LEU H 5.25 &rst iat= -1, 2045, r1= 5.80, r2= 6.30, r3= 6.30, r4= 6.80, igr1= 1978, 1979, 1980, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS H 129 LYS HG2 4.47 &rst iat= 1984, 1991, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS H 129 LYS HG3 4.66 &rst iat= 1984, 1992, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS 2HB 3HB 129 LYS H 2.71 &rst iat= 1984, -1, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, igr1= 0, igr2= 1988, 1989, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS H 130 LYS H 3.15 &rst iat= 1984, 2006, r1= 2.65, r2= 3.15, r3= 3.15, r4= 3.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS H 131 MET H 5.45 &rst iat= 1984, 2028, r1= 4.95, r2= 5.45, r3= 5.45, r4= 5.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS H 132 LEU H 5.15 &rst iat= 1984, 2045, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU 3HB 2HB 129 LYS H 5.50 &rst iat= 1984, -1, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 0, igr2= 2050, 2049, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS HA 131 MET H 4.33 &rst iat= 1986, 2028, r1= 3.83, r2= 4.33, r3= 4.33, r4= 4.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS HA 132 LEU H 4.83 &rst iat= 1986, 2045, r1= 4.33, r2= 4.83, r3= 4.83, r4= 5.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS HA 132 LEU HG 3.77 &rst iat= 1986, 2052, r1= 3.27, r2= 3.77, r3= 3.77, r4= 4.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU 3HB 2HB 129 LYS HA 4.55 &rst iat= 1986, -1, r1= 4.61, r2= 5.11, r3= 5.11, r4= 5.61, igr1= 0, igr2= 2050, 2049, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS HA 132 LEU CG 3.65 &rst iat= 1986, 2051, r1= 3.15, r2= 3.65, r3= 8.05, r4= 8.55, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS HA 133 ARG H 4.47 &rst iat= 1986, 2064, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS HD3 130 LYS H 4.93 &rst iat= 1995, 2006, r1= 4.43, r2= 4.93, r3= 4.93, r4= 5.43, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 133 ARG 2HB 3HB 129 LYS HD3 3.48 &rst iat= 1995, -1, r1= 3.41, r2= 3.91, r3= 3.91, r4= 4.41, igr1= 0, igr2= 2068, 2069, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 3HE 2HE 129 LYS HG2 3.07 &rst iat= 1991, -1, r1= 2.95, r2= 3.45, r3= 3.45, r4= 3.95, igr1= 0, igr2= 1998, 1997, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS HG3 132 LEU CG 5.50 &rst iat= 1992, 2051, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 129 LYS 2HB 3HB 130 LYS H 3.90 &rst iat= -1, 2006, r1= 3.88, r2= 4.38, r3= 4.38, r4= 4.88, igr1= 1988, 1989, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 2HB 3HB 132 LEU CG 4.70 &rst iat= -1, 2051, r1= 4.78, r2= 5.28, r3= 9.68, r4= 10.18, igr1= 1988, 1989, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 3HE 2HE 130 LYS H 5.50 &rst iat= -1, 2006, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 1998, 1997, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 3HE 2HE 132 LEU CG 4.61 &rst iat= -1, 2051, r1= 4.67, r2= 5.17, r3= 9.57, r4= 10.07, igr1= 1998, 1997, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 3HE 2HE 133 ARG 2HD 3HD 5.03 &rst iat= -1, -1, r1= 5.15, r2= 5.65, r3= 10.05, r4= 10.55, igr1= 1998, 1997, igr2= 2074, 2075, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 129 LYS 3HE 2HE 133 ARG 2HG 3HG 5.50 &rst iat= -1, -1, r1= 5.67, r2= 6.17, r3= 10.57, r4= 11.07, igr1= 1998, 1997, igr2= 2071, 2072, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 130 LYS H 131 MET H 2.99 &rst iat= 2006, 2028, r1= 2.49, r2= 2.99, r3= 2.99, r4= 3.49, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 130 LYS H 132 LEU H 5.33 &rst iat= 2006, 2045, r1= 4.83, r2= 5.33, r3= 5.33, r4= 5.83, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 130 LYS 3HG 2HG 130 LYS HA 3.87 &rst iat= 2008, -1, r1= 3.84, r2= 4.34, r3= 4.34, r4= 4.84, igr1= 0, igr2= 2014, 2013, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 130 LYS HA 132 LEU CG 5.50 &rst iat= 2008, 2051, r1= 5.00, r2= 5.50, r3= 9.90, r4= 10.40, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 130 LYS 3HB 2HB 131 MET 2HB 3HB 5.26 &rst iat= -1, -1, r1= 6.13, r2= 6.63, r3= 6.63, r4= 7.13, igr1= 2011, 2010, igr2= 2032, 2033, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET 2HB 3HB 131 MET H 2.86 &rst iat= 2028, -1, r1= 2.71, r2= 3.21, r3= 3.21, r4= 3.71, igr1= 0, igr2= 2032, 2033, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET 2HE 3HE 1HE 131 MET H 3.22 &rst iat= 2028, -1, r1= 3.37, r2= 3.87, r3= 3.87, r4= 4.37, igr1= 0, igr2= 2040, 2041, 2039, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET 2HG 3HG 131 MET H 3.12 &rst iat= 2028, -1, r1= 3.00, r2= 3.50, r3= 3.50, r4= 4.00, igr1= 0, igr2= 2035, 2036, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET H 132 LEU H 5.50 &rst iat= 2028, 2045, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 131 MET 2HB 3HB 131 MET HA 2.87 &rst iat= 2030, -1, r1= 2.72, r2= 3.22, r3= 3.22, r4= 3.72, igr1= 0, igr2= 2032, 2033, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET HA 134 ASP HB2 3.78 &rst iat= 2030, 2092, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 131 MET HA 134 ASP HB3 3.50 &rst iat= 2030, 2093, r1= 3.00, r2= 3.50, r3= 3.50, r4= 4.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 131 MET 2HB 3HB 132 LEU H 4.78 &rst iat= -1, 2045, r1= 4.87, r2= 5.37, r3= 5.37, r4= 5.87, igr1= 2032, 2033, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET 2HB 3HB 132 LEU HG 5.33 &rst iat= -1, 2052, r1= 5.48, r2= 5.98, r3= 5.98, r4= 6.48, igr1= 2032, 2033, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 131 MET 2HB 3HB 134 ASP HB3 4.94 &rst iat= -1, 2093, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 2032, 2033, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 132 LEU 3HB 2HB 132 LEU H 4.17 &rst iat= 2045, -1, r1= 4.18, r2= 4.68, r3= 4.68, r4= 5.18, igr1= 0, igr2= 2050, 2049, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 132 LEU H 132 LEU CG 3.37 &rst iat= 2045, 2051, r1= 2.87, r2= 3.37, r3= 7.77, r4= 8.27, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU H 134 ASP H 5.50 &rst iat= 2045, 2088, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU HA 132 LEU HG 3.83 &rst iat= 2047, 2052, r1= 3.33, r2= 3.83, r3= 3.83, r4= 4.33, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU HA 133 ARG HA 4.92 &rst iat= 2047, 2066, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU HA 137 ILE HB 4.61 &rst iat= 2047, 2133, r1= 4.11, r2= 4.61, r3= 4.61, r4= 5.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 132 LEU HA 3.30 &rst iat= 2047, -1, r1= 3.46, r2= 3.96, r3= 3.96, r4= 4.46, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 132 LEU HG 133 ARG HA 4.26 &rst iat= 2052, 2066, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 133 ARG 2HB 3HB 132 LEU HG 5.09 &rst iat= 2052, -1, r1= 5.21, r2= 5.71, r3= 5.71, r4= 6.21, igr1= 0, igr2= 2068, 2069, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 132 LEU HG 139 CYS HB3 4.57 &rst iat= 2052, 2167, r1= 4.07, r2= 4.57, r3= 4.57, r4= 5.07, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU 3HB 2HB 132 LEU CG 3.95 &rst iat= -1, 2051, r1= 3.93, r2= 4.43, r3= 8.83, r4= 9.33, igr1= 2050, 2049, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 132 LEU 3HB 2HB 137 ILE HB 5.24 &rst iat= -1, 2133, r1= 5.38, r2= 5.88, r3= 5.88, r4= 6.38, igr1= 2050, 2049, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 132 LEU CG 5.12 &rst iat= 2051, -1, r1= 5.25, r2= 5.75, r3= 10.15, r4= 10.65, igr1= 0, igr2= 2074, 2075, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 132 LEU CG 4.61 &rst iat= 2051, -1, r1= 4.67, r2= 5.17, r3= 9.57, r4= 10.07, igr1= 0, igr2= 2071, 2072, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 138 THR 1HG2 2HG2 3HG2 132 LEU CG 5.27 &rst iat= 2051, -1, r1= 5.83, r2= 6.33, r3= 10.73, r4= 11.23, igr1= 0, igr2= 2154, 2155, 2156, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 132 LEU CG 139 CYS HB2 3.91 &rst iat= 2051, 2166, r1= 3.41, r2= 3.91, r3= 8.31, r4= 8.81, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 132 LEU CG 139 CYS HB3 3.98 &rst iat= 2051, 2167, r1= 3.48, r2= 3.98, r3= 8.38, r4= 8.88, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 133 ARG 2HB 3HB 133 ARG H 2.68 &rst iat= 2064, -1, r1= 2.51, r2= 3.01, r3= 3.01, r4= 3.51, igr1= 0, igr2= 2068, 2069, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 133 ARG H 4.38 &rst iat= 2064, -1, r1= 4.42, r2= 4.92, r3= 4.92, r4= 5.42, igr1= 0, igr2= 2074, 2075, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 133 ARG H 3.98 &rst iat= 2064, -1, r1= 3.97, r2= 4.47, r3= 4.47, r4= 4.97, igr1= 0, igr2= 2071, 2072, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG H 134 ASP HB3 5.35 &rst iat= 2064, 2093, r1= 4.85, r2= 5.35, r3= 5.35, r4= 5.85, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 133 ARG 2HB 3HB 133 ARG HA 2.94 &rst iat= 2066, -1, r1= 2.80, r2= 3.30, r3= 3.30, r4= 3.80, igr1= 0, igr2= 2068, 2069, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 133 ARG HA 3.78 &rst iat= 2066, -1, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, igr1= 0, igr2= 2074, 2075, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 133 ARG HA 3.56 &rst iat= 2066, -1, r1= 3.50, r2= 4.00, r3= 4.00, r4= 4.50, igr1= 0, igr2= 2071, 2072, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG HA 137 ILE H 4.13 &rst iat= 2066, 2129, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 133 ARG 2HB 3HB 133 ARG 2HD 3HD 3.10 &rst iat= -1, -1, r1= 2.98, r2= 3.48, r3= 7.88, r4= 8.38, igr1= 2068, 2069, igr2= 2074, 2075, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HB 3HB 133 ARG 2HG 3HG 2.71 &rst iat= -1, -1, r1= 2.54, r2= 3.04, r3= 7.44, r4= 7.94, igr1= 2068, 2069, igr2= 2071, 2072, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HB 3HB 134 ASP H 2.83 &rst iat= -1, 2088, r1= 2.68, r2= 3.18, r3= 3.18, r4= 3.68, igr1= 2068, 2069, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HB 3HB 134 ASP HA 4.48 &rst iat= -1, 2090, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 2068, 2069, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HB 3HB 134 ASP HB3 5.18 &rst iat= -1, 2093, r1= 5.31, r2= 5.81, r3= 5.81, r4= 6.31, igr1= 2068, 2069, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 134 ASP H 5.09 &rst iat= -1, 2088, r1= 5.21, r2= 5.71, r3= 5.71, r4= 6.21, igr1= 2074, 2075, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 134 ASP HA 5.37 &rst iat= -1, 2090, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53, igr1= 2074, 2075, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 137 ILE HA 5.50 &rst iat= -1, 2131, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 2074, 2075, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HD 3HD 138 THR 1HG2 2HG2 3HG2 4.12 &rst iat= -1, -1, r1= 4.45, r2= 4.95, r3= 9.35, r4= 9.85, igr1= 2074, 2075, igr2= 2154, 2155, 2156, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 133 ARG 2HD 3HD 2.96 &rst iat= -1, -1, r1= 2.82, r2= 3.32, r3= 7.72, r4= 8.22, igr1= 2071, 2072, igr2= 2074, 2075, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 134 ASP H 5.40 &rst iat= -1, 2088, r1= 5.56, r2= 6.06, r3= 6.06, r4= 6.56, igr1= 2071, 2072, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 134 ASP HA 4.68 &rst iat= -1, 2090, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, igr1= 2071, 2072, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 133 ARG 2HG 3HG 137 ILE H 5.50 &rst iat= -1, 2129, r1= 5.67, r2= 6.17, r3= 6.17, r4= 6.67, igr1= 2071, 2072, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 134 ASP H 134 ASP HB2 3.61 &rst iat= 2088, 2092, r1= 3.11, r2= 3.61, r3= 3.61, r4= 4.11, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP H 134 ASP HB3 2.98 &rst iat= 2088, 2093, r1= 2.48, r2= 2.98, r3= 2.98, r4= 3.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP H 135 LYS H 3.12 &rst iat= 2088, 2100, r1= 2.62, r2= 3.12, r3= 3.12, r4= 3.62, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP H 136 GLY H 5.50 &rst iat= 2088, 2122, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP HB2 135 LYS H 4.46 &rst iat= 2092, 2100, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP HB3 135 LYS H 3.82 &rst iat= 2093, 2100, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP HB3 135 LYS HA 4.42 &rst iat= 2093, 2102, r1= 3.92, r2= 4.42, r3= 4.42, r4= 4.92, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 134 ASP HB3 135 LYS HB2 5.32 &rst iat= 2093, 2104, r1= 4.82, r2= 5.32, r3= 5.32, r4= 5.82, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 135 LYS H 135 LYS HB2 3.47 &rst iat= 2100, 2104, r1= 2.97, r2= 3.47, r3= 3.47, r4= 3.97, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 135 LYS H 135 LYS HG2 4.95 &rst iat= 2100, 2107, r1= 4.45, r2= 4.95, r3= 4.95, r4= 5.45, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 135 LYS H 136 GLY H 5.50 &rst iat= 2100, 2122, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 135 LYS HB2 3.87 &rst iat= 2104, -1, r1= 4.15, r2= 4.65, r3= 4.65, r4= 5.15, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 135 LYS HB3 137 ILE HB 3.82 &rst iat= 2105, 2133, r1= 3.32, r2= 3.82, r3= 3.82, r4= 4.32, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 135 LYS HB3 4.19 &rst iat= 2105, -1, r1= 4.53, r2= 5.03, r3= 5.03, r4= 5.53, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 135 LYS HG2 4.32 &rst iat= 2107, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 136 GLY H 136 GLY HA2 2.79 &rst iat= 2122, 2124, r1= 2.29, r2= 2.79, r3= 2.79, r4= 3.29, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 136 GLY H 137 ILE H 3.04 &rst iat= 2122, 2129, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 136 GLY H 137 ILE HA 5.13 &rst iat= 2122, 2131, r1= 4.63, r2= 5.13, r3= 5.13, r4= 5.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HG1 3HG1 136 GLY H 4.94 &rst iat= 2122, -1, r1= 5.04, r2= 5.54, r3= 5.54, r4= 6.04, igr1= 0, igr2= 2139, 2140, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 136 GLY HA3 137 ILE HA 4.44 &rst iat= 2125, 2131, r1= 3.94, r2= 4.44, r3= 4.44, r4= 4.94, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE H 137 ILE HB 3.04 &rst iat= 2129, 2133, r1= 2.54, r2= 3.04, r3= 3.04, r4= 3.54, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 137 ILE H 4.42 &rst iat= 2129, -1, r1= 4.81, r2= 5.31, r3= 5.31, r4= 5.81, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 2HG1 3HG1 137 ILE H 4.59 &rst iat= 2129, -1, r1= 4.65, r2= 5.15, r3= 5.15, r4= 5.65, igr1= 0, igr2= 2139, 2140, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 137 ILE H 4.64 &rst iat= 2129, -1, r1= 5.07, r2= 5.57, r3= 5.57, r4= 6.07, igr1= 0, igr2= 2135, 2136, 2137, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE H 138 THR H 5.28 &rst iat= 2129, 2148, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 137 ILE HA 4.18 &rst iat= 2131, -1, r1= 4.52, r2= 5.02, r3= 5.02, r4= 5.52, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 2HG1 3HG1 137 ILE HA 3.75 &rst iat= 2131, -1, r1= 3.71, r2= 4.21, r3= 4.21, r4= 4.71, igr1= 0, igr2= 2139, 2140, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 137 ILE HA 3.55 &rst iat= 2131, -1, r1= 3.76, r2= 4.26, r3= 4.26, r4= 4.76, igr1= 0, igr2= 2135, 2136, 2137, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE HA 138 THR H 2.40 &rst iat= 2131, 2148, r1= 1.90, r2= 2.40, r3= 2.40, r4= 2.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 138 THR 1HG2 2HG2 3HG2 137 ILE HA 5.50 &rst iat= 2131, -1, r1= 6.11, r2= 6.61, r3= 6.61, r4= 7.11, igr1= 0, igr2= 2154, 2155, 2156, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 2HD1 3HD1 1HD1 137 ILE HB 3.49 &rst iat= 2133, -1, r1= 3.69, r2= 4.19, r3= 4.19, r4= 4.69, igr1= 0, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE HB 138 THR H 5.24 &rst iat= 2133, 2148, r1= 4.74, r2= 5.24, r3= 5.24, r4= 5.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 137 ILE 2HG1 3HG1 138 THR H 5.20 &rst iat= -1, 2148, r1= 5.34, r2= 5.84, r3= 5.84, r4= 6.34, igr1= 2139, 2140, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 137 ILE 2HD1 3HD1 1HD1 3.47 &rst iat= -1, -1, r1= 4.50, r2= 5.00, r3= 5.00, r4= 5.50, igr1= 2135, 2136, 2137, igr2= 2143, 2144, 2142, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 137 ILE 2HG1 3HG1 3.00 &rst iat= -1, -1, r1= 3.54, r2= 4.04, r3= 4.04, r4= 4.54, igr1= 2135, 2136, 2137, igr2= 2139, 2140, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 138 THR H 3.29 &rst iat= -1, 2148, r1= 3.45, r2= 3.95, r3= 3.95, r4= 4.45, igr1= 2135, 2136, 2137, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 138 THR HA 5.12 &rst iat= -1, 2150, r1= 5.65, r2= 6.15, r3= 6.15, r4= 6.65, igr1= 2135, 2136, 2137, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 137 ILE 1HG2 2HG2 3HG2 138 THR HB 5.02 &rst iat= -1, 2152, r1= 5.53, r2= 6.03, r3= 6.03, r4= 6.53, igr1= 2135, 2136, 2137, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 138 THR H 138 THR HB 3.45 &rst iat= 2148, 2152, r1= 2.95, r2= 3.45, r3= 3.45, r4= 3.95, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 138 THR 1HG2 2HG2 3HG2 138 THR HA 3.64 &rst iat= 2150, -1, r1= 3.87, r2= 4.37, r3= 4.37, r4= 4.87, igr1= 0, igr2= 2154, 2155, 2156, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 138 THR HA 139 CYS H 2.55 &rst iat= 2150, 2162, r1= 2.05, r2= 2.55, r3= 2.55, r4= 3.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 138 THR HA 139 CYS HA 5.08 &rst iat= 2150, 2164, r1= 4.58, r2= 5.08, r3= 5.08, r4= 5.58, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 138 THR HA 139 CYS HB3 5.25 &rst iat= 2150, 2167, r1= 4.75, r2= 5.25, r3= 5.25, r4= 5.75, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 138 THR HB 139 CYS H 4.24 &rst iat= 2152, 2162, r1= 3.74, r2= 4.24, r3= 4.24, r4= 4.74, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 138 THR 1HG2 2HG2 3HG2 139 CYS H 3.39 &rst iat= -1, 2162, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, igr1= 2154, 2155, 2156, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 138 THR 1HG2 2HG2 3HG2 139 CYS HA 5.04 &rst iat= -1, 2164, r1= 5.55, r2= 6.05, r3= 6.05, r4= 6.55, igr1= 2154, 2155, 2156, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 139 CYS HA 140 ARG H 3.43 &rst iat= 2164, 2173, r1= 2.93, r2= 3.43, r3= 3.43, r4= 3.93, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 139 CYS HA 140 ARG HA 4.96 &rst iat= 2164, 2175, r1= 4.46, r2= 4.96, r3= 4.96, r4= 5.46, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 139 CYS HA 140 ARG HB2 4.80 &rst iat= 2164, 2177, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 139 CYS HB2 140 ARG H 3.70 &rst iat= 2166, 2173, r1= 3.20, r2= 3.70, r3= 3.70, r4= 4.20, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 139 CYS HB2 140 ARG HA 5.50 &rst iat= 2166, 2175, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 139 CYS HB2 140 ARG HB2 5.50 &rst iat= 2166, 2177, r1= 5.00, r2= 5.50, r3= 5.50, r4= 6.00, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 139 CYS HB3 140 ARG H 3.98 &rst iat= 2167, 2173, r1= 3.48, r2= 3.98, r3= 3.98, r4= 4.48, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG H 140 ARG HB2 3.92 &rst iat= 2173, 2177, r1= 3.42, r2= 3.92, r3= 3.92, r4= 4.42, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG 3HD 2HD 140 ARG H 5.35 &rst iat= 2173, -1, r1= 5.51, r2= 6.01, r3= 6.01, r4= 6.51, igr1= 0, igr2= 2184, 2183, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 140 ARG 3HG 2HG 140 ARG H 4.70 &rst iat= 2173, -1, r1= 4.78, r2= 5.28, r3= 5.28, r4= 5.78, igr1= 0, igr2= 2181, 2180, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 140 ARG H 141 ASP H 4.80 &rst iat= 2173, 2197, r1= 4.30, r2= 4.80, r3= 4.80, r4= 5.30, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG 3HD 2HD 140 ARG HA 4.62 &rst iat= 2175, -1, r1= 4.69, r2= 5.19, r3= 5.19, r4= 5.69, igr1= 0, igr2= 2184, 2183, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 140 ARG 3HG 2HG 140 ARG HA 3.97 &rst iat= 2175, -1, r1= 3.96, r2= 4.46, r3= 4.46, r4= 4.96, igr1= 0, igr2= 2181, 2180, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 140 ARG HA 141 ASP H 2.62 &rst iat= 2175, 2197, r1= 2.12, r2= 2.62, r3= 2.62, r4= 3.12, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG HA 141 ASP HA 4.55 &rst iat= 2175, 2199, r1= 4.05, r2= 4.55, r3= 4.55, r4= 5.05, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG HA 141 ASP HB2 4.48 &rst iat= 2175, 2201, r1= 3.98, r2= 4.48, r3= 4.48, r4= 4.98, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG 3HG 2HG 140 ARG HB3 2.77 &rst iat= 2178, -1, r1= 2.61, r2= 3.11, r3= 3.11, r4= 3.61, igr1= 0, igr2= 2181, 2180, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 140 ARG HB3 141 ASP H 4.66 &rst iat= 2178, 2197, r1= 4.16, r2= 4.66, r3= 4.66, r4= 5.16, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 140 ARG 3HG 2HG 141 ASP H 4.99 &rst iat= -1, 2197, r1= 5.10, r2= 5.60, r3= 5.60, r4= 6.10, igr1= 2181, 2180, igr2= 0, rk2= 0.00, rk3= 50.000, ir6=1, &end # # 141 ASP H 141 ASP HB2 3.78 &rst iat= 2197, 2201, r1= 3.28, r2= 3.78, r3= 3.78, r4= 4.28, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 141 ASP H 141 ASP HB3 4.13 &rst iat= 2197, 2202, r1= 3.63, r2= 4.13, r3= 4.13, r4= 4.63, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 141 ASP H 142 LEU H 5.46 &rst iat= 2197, 2209, r1= 4.96, r2= 5.46, r3= 5.46, r4= 5.96, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 141 ASP HA 142 LEU H 2.40 &rst iat= 2199, 2209, r1= 1.90, r2= 2.40, r3= 2.40, r4= 2.90, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 141 ASP HB2 142 LEU H 4.71 &rst iat= 2201, 2209, r1= 4.21, r2= 4.71, r3= 4.71, r4= 5.21, rk2= 0.00, rk3= 50.00, ir6=1, &end # # 141 ASP HB3 142 LEU H 4.07 &rst iat= 2202, 2209, r1= 3.57, r2= 4.07, r3= 4.07, r4= 4.57, rk2= 0.00, rk3= 50.00, ir6=1, &end #
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