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hgbrian/1IGY_example.mol2

Created June 8, 2025 19:51
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Example ligand for 1IGY
Raw
1IGY_example.mol2
@<TRIPOS>MOLECULE
modal_out/afdesign/binder_1igy_cropped.fixed_B_CLKFYDDGSTRY_4.24.pdb_chain_B_model_1.pdb
102 105 0 0 0
SMALL
GASTEIGER
@<TRIPOS>ATOM
1 N 9.4030 2.2140 39.8250 N.am 1 CYS1 -0.1954
2 CA 9.6790 3.4500 39.1080 C.3 1 CYS1 0.1843
3 C 11.1750 3.7370 39.0630 C.2 1 CYS1 0.2625
4 CB 8.9470 4.6250 39.7580 C.3 1 CYS1 0.0997
5 O 11.8520 3.6860 40.0930 O.2 1 CYS1 -0.2714
6 SG 7.2330 4.8060 39.2090 S.3 1 CYS1 -0.0797
7 N 11.9790 3.4670 37.9580 N.am 2 LEU2 -0.1963
8 CA 12.7970 3.8470 36.8090 C.3 2 LEU2 0.1728
9 C 14.0720 3.0090 36.7500 C.2 2 LEU2 0.2616
10 CB 13.1550 5.3380 36.8760 C.3 2 LEU2 0.0311
11 O 14.9000 3.0630 37.6660 O.2 2 LEU2 -0.2715
12 CG 12.0480 6.3190 36.4910 C.3 2 LEU2 0.0022
13 CD1 12.3090 7.6850 37.1090 C.3 2 LEU2 0.0001
14 CD2 11.9350 6.4250 34.9730 C.3 2 LEU2 0.0001
15 N 14.0420 1.7100 36.0890 N.am 3 LYS3 -0.1963
16 CA 14.9550 1.0180 35.1900 C.3 3 LYS3 0.1728
17 C 14.3310 -0.2800 34.6660 C.2 3 LYS3 0.2616
18 CB 16.2740 0.7040 35.8950 C.3 3 LYS3 0.0311
19 O 13.7580 -1.0620 35.4290 O.2 3 LYS3 -0.2715
20 CG 17.4740 1.4560 35.3270 C.3 3 LYS3 0.0038
21 CD 18.7700 1.0660 36.0310 C.3 3 LYS3 0.0206
22 CE 19.9450 1.8800 35.5230 C.3 3 LYS3 0.1093
23 NZ 21.2060 1.5410 36.2450 N.3 3 LYS3 -0.1314
24 N 13.9280 -0.3980 33.2450 N.am 4 PHE4 -0.1960
25 CA 13.3380 -1.5560 32.5850 C.3 4 PHE4 0.1771
26 C 14.3640 -2.6740 32.4260 C.2 4 PHE4 0.2620
27 CB 12.7730 -1.1700 31.2090 C.3 4 PHE4 0.0574
28 O 15.4800 -2.4390 31.9560 O.2 4 PHE4 -0.2715
29 CG 11.5430 -0.3050 31.2810 C.ar 4 PHE4 -0.0200
30 CD1 10.2860 -0.8700 31.4440 C.ar 4 PHE4 -0.0042
31 CD2 11.6430 1.0770 31.1910 C.ar 4 PHE4 -0.0042
32 CE1 9.1440 -0.0770 31.5090 C.ar 4 PHE4 -0.0003
33 CE2 10.5120 1.8810 31.2620 C.ar 4 PHE4 -0.0003
34 CZ 9.2600 1.3000 31.4140 C.ar 4 PHE4 -0.0000
35 N 14.0680 -3.9080 33.2860 N.am 5 TYR5 -0.1960
36 CA 14.7140 -5.1450 32.8540 C.3 5 TYR5 0.1771
37 C 13.7400 -6.0280 32.0950 C.2 5 TYR5 0.2620
38 CB 15.2770 -5.9070 34.0660 C.3 5 TYR5 0.0574
39 O 12.5370 -6.0100 32.3620 O.2 5 TYR5 -0.2715
40 CG 16.2900 -5.1090 34.8600 C.ar 5 TYR5 -0.0198
41 CD1 17.6180 -5.0680 34.4620 C.ar 5 TYR5 -0.0009
42 CD2 15.9100 -4.4310 36.0100 C.ar 5 TYR5 -0.0009
43 CE1 18.5650 -4.3400 35.2000 C.ar 5 TYR5 0.0417
44 CE2 16.8490 -3.6960 36.7430 C.ar 5 TYR5 0.0417
45 OH 19.0860 -2.9480 37.0540 O.3 5 TYR5 -0.2866
46 CZ 18.1690 -3.6620 36.3320 C.ar 5 TYR5 0.1957
47 N 14.0890 -6.5710 30.8490 N.am 6 ASP6 -0.1957
48 CA 13.5680 -7.4430 29.7970 C.3 6 ASP6 0.1840
49 C 13.1000 -8.7780 30.3770 C.2 6 ASP6 0.2622
50 CB 14.6210 -7.6790 28.7200 C.3 6 ASP6 0.1450
51 O 12.5160 -9.5880 29.6750 O.2 6 ASP6 -0.2715
52 CG 14.1400 -7.3120 27.3250 C.2 6 ASP6 0.3671
53 OD1 12.9520 -6.9590 27.1720 O.co2 6 ASP6 -0.2456
54 OD2 14.9560 -7.3780 26.3850 O.co2 6 ASP6 -0.2456
55 N 12.6400 -8.9310 31.7760 N.am 7 ASP7 -0.1957
56 CA 12.2010 -10.3100 32.0100 C.3 7 ASP7 0.1840
57 C 10.8810 -10.3430 32.7750 C.2 7 ASP7 0.2623
58 CB 13.2760 -11.0900 32.7750 C.3 7 ASP7 0.1450
59 O 10.3830 -11.4130 33.1070 O.2 7 ASP7 -0.2715
60 CG 13.5260 -10.5310 34.1640 C.2 7 ASP7 0.3671
61 OD1 12.9980 -9.4560 34.5010 O.co2 7 ASP7 -0.2456
62 OD2 14.2570 -11.1890 34.9440 O.co2 7 ASP7 -0.2456
63 N 9.7620 -9.6990 32.5770 N.am 8 GLY8 -0.1940
64 CA 8.3510 -9.9110 32.8640 C.3 8 GLY8 0.2014
65 C 8.0780 -10.2480 34.3080 C.2 8 GLY8 0.2640
66 O 6.9400 -10.5250 34.6980 O.2 8 GLY8 -0.2714
67 N 8.6020 -9.6430 35.5710 N.am 9 SER9 -0.1935
68 CA 8.0210 -9.7630 36.9010 C.3 9 SER9 0.2055
69 C 8.2430 -8.4910 37.7230 C.2 9 SER9 0.2644
70 CB 8.6220 -10.9580 37.6500 C.3 9 SER9 0.2130
71 O 9.3360 -7.9050 37.6990 O.2 9 SER9 -0.2714
72 OG 10.0280 -10.8260 37.7570 O.3 9 SER9 -0.2179
73 N 7.2020 -7.6290 37.9150 N.am 10 THR10 -0.1936
74 CA 6.5230 -6.7140 38.8330 C.3 10 THR10 0.2028
75 C 7.4690 -5.6270 39.3060 C.2 10 THR10 0.2642
76 CB 5.9390 -7.4600 40.0450 C.3 10 THR10 0.1808
77 O 8.5910 -5.9120 39.7300 O.2 10 THR10 -0.2714
78 CG2 4.5170 -6.9930 40.3370 C.3 10 THR10 0.0379
79 OG1 5.9240 -8.8680 39.7680 O.3 10 THR10 -0.2208
80 N 7.1390 -4.1490 39.1930 N.am 11 ARG11 -0.1963
81 CA 7.1390 -2.7110 39.0080 C.3 11 ARG11 0.1729
82 C 7.2950 -1.9740 40.3320 C.2 11 ARG11 0.2616
83 CB 5.8500 -2.2590 38.2960 C.3 11 ARG11 0.0348
84 O 6.5520 -2.2240 41.2790 O.2 11 ARG11 -0.2715
85 CG 5.8650 -2.4690 36.7990 C.3 11 ARG11 0.0492
86 CD 4.6750 -1.7930 36.1260 C.3 11 ARG11 0.2205
87 NE 4.6180 -2.1000 34.6950 N.pl3 11 ARG11 -0.0865
88 NH1 2.8360 -0.7000 34.2550 N.pl3 11 ARG11 0.1354
89 NH2 3.7900 -1.9150 32.5670 N.pl3 11 ARG11 0.1354
90 CZ 3.7440 -1.5770 33.8420 C.cat 11 ARG11 0.5346
91 N 8.5110 -1.1450 40.7480 N.am 12 TYR12 -0.1960
92 CA 8.5570 0.2140 41.2880 C.3 12 TYR12 0.1771
93 C 9.5920 1.0500 40.5560 C.2 12 TYR12 0.2620
94 CB 8.8650 0.1850 42.7820 C.3 12 TYR12 0.0574
95 O 10.6450 0.5440 40.1610 O.2 12 TYR12 -0.2715
96 CG 7.7510 -0.3770 43.6390 C.ar 12 TYR12 -0.0198
97 CD1 6.6950 0.4270 44.0550 C.ar 12 TYR12 -0.0009
98 CD2 7.7370 -1.7210 43.9960 C.ar 12 TYR12 -0.0009
99 CE1 5.6660 -0.0860 44.8430 C.ar 12 TYR12 0.0417
100 CE2 6.7080 -2.2490 44.7740 C.ar 12 TYR12 0.0417
101 OH 4.6640 -1.9370 45.9690 O.3 12 TYR12 -0.2866
102 CZ 5.6810 -1.4190 45.1850 C.ar 12 TYR12 0.1957
@<TRIPOS>BOND
1 54 52 ar
2 53 52 ar
3 52 50 1
4 50 48 1
5 51 49 2
6 48 49 1
7 48 47 1
8 49 55 am
9 47 37 am
10 31 33 ar
11 31 29 ar
12 27 29 1
13 27 25 1
14 33 34 ar
15 29 30 ar
16 34 32 ar
17 30 32 ar
18 55 56 1
19 28 26 2
20 56 57 1
21 56 58 1
22 37 39 2
23 37 36 1
24 26 25 1
25 26 35 am
26 89 90 1
27 63 57 am
28 63 64 1
29 25 24 1
30 57 59 2
31 58 60 1
32 36 35 1
33 36 38 1
34 64 65 1
35 24 17 am
36 90 88 1
37 90 87 2
38 38 40 1
39 60 61 ar
40 60 62 ar
41 65 66 2
42 65 67 am
43 41 40 ar
44 41 43 ar
45 17 16 1
46 17 19 2
47 87 86 1
48 40 42 ar
49 14 12 1
50 16 18 1
51 16 15 1
52 43 46 ar
53 20 18 1
54 20 21 1
55 22 21 1
56 22 23 1
57 67 68 1
58 42 44 ar
59 15 9 am
60 86 85 1
61 46 44 ar
62 46 45 1
63 12 10 1
64 12 13 1
65 9 8 1
66 9 11 2
67 85 83 1
68 8 10 1
69 8 7 1
70 68 70 1
71 68 69 1
72 70 72 1
73 71 69 2
74 69 73 am
75 73 74 1
76 7 3 am
77 83 81 1
78 74 75 1
79 74 76 1
80 81 80 1
81 81 82 1
82 3 2 1
83 3 5 2
84 2 4 1
85 2 1 1
86 80 75 am
87 6 4 1
88 75 77 2
89 79 76 1
90 1 93 am
91 76 78 1
92 95 93 2
93 82 91 am
94 82 84 2
95 93 92 1
96 91 92 1
97 92 94 1
98 94 96 1
99 96 98 ar
100 96 97 ar
101 98 100 ar
102 97 99 ar
103 100 102 ar
104 99 102 ar
105 102 101 1
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