Add batch 142
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1bma/1bma_ligand.mol2 +163 -0
- 1bma/1bma_ligand.sdf +153 -0
- 1bma/1bma_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1bma/1bma_protein_processed_fix.pdb +0 -0
- 1c5n/1c5n_ligand.mol2 +59 -0
- 1c5n/1c5n_ligand.sdf +47 -0
- 1c5n/1c5n_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1c5n/1c5n_protein_processed_fix.pdb +0 -0
- 1fo3/1fo3_ligand.mol2 +73 -0
- 1fo3/1fo3_ligand.sdf +63 -0
- 1fo3/1fo3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fo3/1fo3_protein_processed_fix.pdb +0 -0
- 1gja/1gja_ligand.mol2 +83 -0
- 1gja/1gja_ligand.sdf +71 -0
- 1gja/1gja_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gja/1gja_protein_processed_fix.pdb +0 -0
- 1gnj/1gnj_ligand.mol2 +121 -0
- 1gnj/1gnj_ligand.sdf +113 -0
- 1gnj/1gnj_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gnj/1gnj_protein_processed_fix.pdb +0 -0
- 1hkm/1hkm_ligand.mol2 +179 -0
- 1hkm/1hkm_ligand.sdf +169 -0
- 1hkm/1hkm_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hkm/1hkm_protein_processed_fix.pdb +0 -0
- 1jwu/1jwu_ligand.mol2 +471 -0
- 1jwu/1jwu_ligand.sdf +463 -0
- 1jwu/1jwu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jwu/1jwu_protein_processed_fix.pdb +0 -0
- 1mm6/1mm6_ligand.mol2 +56 -0
- 1mm6/1mm6_ligand.sdf +48 -0
- 1mm6/1mm6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mm6/1mm6_protein_processed_fix.pdb +0 -0
- 1n4k/1n4k_ligand.mol2 +82 -0
- 1n4k/1n4k_ligand.sdf +84 -0
- 1n4k/1n4k_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1n4k/1n4k_protein_processed_fix.pdb +0 -0
- 1nd5/1nd5_ligand.mol2 +85 -0
- 1nd5/1nd5_ligand.sdf +79 -0
- 1nd5/1nd5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nd5/1nd5_protein_processed_fix.pdb +0 -0
- 1np0/1np0_ligand.mol2 +71 -0
- 1np0/1np0_ligand.sdf +61 -0
- 1np0/1np0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1np0/1np0_protein_processed_fix.pdb +0 -0
- 1o5e/1o5e_ligand.mol2 +105 -0
- 1o5e/1o5e_ligand.sdf +91 -0
- 1o5e/1o5e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o5e/1o5e_protein_processed_fix.pdb +0 -0
- 1p1o/1p1o_ligand.mol2 +56 -0
- 1p1o/1p1o_ligand.sdf +48 -0
1bma/1bma_ligand.mol2
ADDED
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@@ -0,0 +1,163 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1bma_ligand
|
| 7 |
+
73 74 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 41.1490 23.3540 37.6440 C.2 1 0QH 0.3031
|
| 14 |
+
2 C2 41.3470 24.6160 38.5620 C.3 1 0QH 0.4751
|
| 15 |
+
3 O 40.7380 23.4660 36.4830 O.2 1 0QH -0.3349
|
| 16 |
+
4 F1 41.8710 24.3920 39.7540 F 1 0QH -0.1699
|
| 17 |
+
5 F2 42.1300 25.5370 38.0580 F 1 0QH -0.1699
|
| 18 |
+
6 F3 40.2100 25.2310 38.7870 F 1 0QH -0.1699
|
| 19 |
+
7 N 41.4280 22.1360 38.1490 N.am 1 0QH -0.2575
|
| 20 |
+
8 CA 40.8000 20.9190 37.7020 C.3 1 0QH 0.1358
|
| 21 |
+
9 C 39.3070 21.0480 37.4350 C.2 1 0QH 0.2391
|
| 22 |
+
10 O 38.5140 21.5650 38.2110 O.2 1 0QH -0.3898
|
| 23 |
+
11 CB 41.1000 19.8690 38.7470 C.3 1 0QH -0.0097
|
| 24 |
+
12 CG 41.2800 18.4430 38.2880 C.3 1 0QH -0.0425
|
| 25 |
+
13 CD1 42.2250 18.3330 37.0870 C.3 1 0QH -0.0625
|
| 26 |
+
14 CD2 41.8110 17.6760 39.4790 C.3 1 0QH -0.0625
|
| 27 |
+
15 N1 37.7730 20.6860 35.4060 N.4 1 0QH 0.3974
|
| 28 |
+
16 N2 39.1210 20.5680 36.1900 N.am 1 0QH -0.2448
|
| 29 |
+
17 C 37.7120 22.1170 34.9400 C.3 1 0QH 0.0311
|
| 30 |
+
18 C1 36.5220 22.5540 34.0800 C.ar 1 0QH 0.0024
|
| 31 |
+
19 C2 35.7530 23.6410 34.4900 C.ar 1 0QH -0.0553
|
| 32 |
+
20 C3 34.7240 24.0770 33.6770 C.ar 1 0QH -0.0684
|
| 33 |
+
21 C4 34.4260 23.4610 32.4590 C.ar 1 0QH -0.0687
|
| 34 |
+
22 C5 35.1790 22.3730 32.0390 C.ar 1 0QH -0.0684
|
| 35 |
+
23 C6 36.2250 21.9230 32.8500 C.ar 1 0QH -0.0553
|
| 36 |
+
24 C1M 38.1600 19.7130 34.3160 C.3 1 0QH -0.0121
|
| 37 |
+
25 CA2 36.5310 20.2380 36.1060 C.3 1 0QH 0.0922
|
| 38 |
+
26 CA1 36.5440 18.8920 36.8120 C.2 1 0QH 0.2484
|
| 39 |
+
27 O 36.6680 17.7920 36.2510 O.2 1 0QH -0.3798
|
| 40 |
+
28 C1 36.1950 18.3510 39.0700 C.ar 1 0QH 0.0598
|
| 41 |
+
29 N1 36.4320 19.2410 38.1030 N.am 1 0QH -0.2334
|
| 42 |
+
30 C2 36.8200 17.0940 39.1380 C.ar 1 0QH -0.0473
|
| 43 |
+
31 C3 36.5290 16.2290 40.2070 C.ar 1 0QH -0.0730
|
| 44 |
+
32 C4 35.6130 16.6130 41.2160 C.ar 1 0QH -0.0550
|
| 45 |
+
33 C5 35.0070 17.8720 41.1250 C.ar 1 0QH -0.0730
|
| 46 |
+
34 C6 35.2900 18.7230 40.0590 C.ar 1 0QH -0.0473
|
| 47 |
+
35 C1' 35.2730 15.6970 42.4140 C.3 1 0QH -0.0199
|
| 48 |
+
36 C2' 35.7420 14.2420 42.2510 C.3 1 0QH -0.0548
|
| 49 |
+
37 C3' 33.7770 15.6910 42.5010 C.3 1 0QH -0.0548
|
| 50 |
+
38 H1 42.1110 22.0734 38.8767 H 1 0QH 0.1891
|
| 51 |
+
39 H2 41.2728 20.6172 36.7558 H 1 0QH 0.0804
|
| 52 |
+
40 H3 40.2690 19.8780 39.4676 H 1 0QH 0.0315
|
| 53 |
+
41 H4 42.0287 20.1688 39.2545 H 1 0QH 0.0315
|
| 54 |
+
42 H5 40.3028 18.0315 37.9950 H 1 0QH 0.0298
|
| 55 |
+
43 H6 42.3222 17.2776 36.7924 H 1 0QH 0.0232
|
| 56 |
+
44 H7 43.2137 18.7297 37.3608 H 1 0QH 0.0232
|
| 57 |
+
45 H8 41.8175 18.9125 36.2455 H 1 0QH 0.0232
|
| 58 |
+
46 H9 41.1105 17.7757 40.3212 H 1 0QH 0.0232
|
| 59 |
+
47 H10 42.7920 18.0809 39.7682 H 1 0QH 0.0232
|
| 60 |
+
48 H11 41.9165 16.6137 39.2137 H 1 0QH 0.0232
|
| 61 |
+
49 H12 39.8887 20.1101 35.7416 H 1 0QH 0.2386
|
| 62 |
+
50 H13 38.6235 22.3073 34.3543 H 1 0QH 0.0990
|
| 63 |
+
51 H14 37.7142 22.7518 35.8384 H 1 0QH 0.0990
|
| 64 |
+
52 H15 35.9585 24.1369 35.4318 H 1 0QH 0.0558
|
| 65 |
+
53 H16 34.1284 24.9251 33.9949 H 1 0QH 0.0599
|
| 66 |
+
54 H17 33.6120 23.8303 31.8458 H 1 0QH 0.0559
|
| 67 |
+
55 H18 34.9597 21.8808 31.0984 H 1 0QH 0.0599
|
| 68 |
+
56 H19 36.8193 21.0748 32.5300 H 1 0QH 0.0558
|
| 69 |
+
57 H20 38.1842 18.6929 34.7268 H 1 0QH 0.0787
|
| 70 |
+
58 H21 39.1548 19.9751 33.9267 H 1 0QH 0.0787
|
| 71 |
+
59 H22 37.4226 19.7628 33.5013 H 1 0QH 0.0787
|
| 72 |
+
60 H23 35.7287 20.2030 35.3543 H 1 0QH 0.1077
|
| 73 |
+
61 H24 36.2915 20.9996 36.8627 H 1 0QH 0.1077
|
| 74 |
+
62 H25 36.5298 20.2049 38.3505 H 1 0QH 0.2236
|
| 75 |
+
63 H26 37.5231 16.7931 38.3698 H 1 0QH 0.0487
|
| 76 |
+
64 H27 37.0103 15.2591 40.2594 H 1 0QH 0.0520
|
| 77 |
+
65 H28 34.3099 18.1880 41.8926 H 1 0QH 0.0520
|
| 78 |
+
66 H29 34.7987 19.6875 39.9993 H 1 0QH 0.0487
|
| 79 |
+
67 H30 35.7150 16.1144 43.3307 H 1 0QH 0.0428
|
| 80 |
+
68 H31 35.4607 13.6639 43.1436 H 1 0QH 0.0251
|
| 81 |
+
69 H32 36.8351 14.2205 42.1297 H 1 0QH 0.0251
|
| 82 |
+
70 H33 35.2657 13.8005 41.3632 H 1 0QH 0.0251
|
| 83 |
+
71 H34 33.4124 16.7222 42.6184 H 1 0QH 0.0251
|
| 84 |
+
72 H35 33.4625 15.0901 43.3670 H 1 0QH 0.0251
|
| 85 |
+
73 H36 33.3579 15.2564 41.5815 H 1 0QH 0.0251
|
| 86 |
+
@<TRIPOS>BOND
|
| 87 |
+
1 1 3 2
|
| 88 |
+
2 1 2 1
|
| 89 |
+
3 2 6 1
|
| 90 |
+
4 2 5 1
|
| 91 |
+
5 2 4 1
|
| 92 |
+
6 9 8 1
|
| 93 |
+
7 8 11 1
|
| 94 |
+
8 8 7 1
|
| 95 |
+
9 11 12 1
|
| 96 |
+
10 12 14 1
|
| 97 |
+
11 12 13 1
|
| 98 |
+
12 9 10 2
|
| 99 |
+
13 25 15 1
|
| 100 |
+
14 15 24 1
|
| 101 |
+
15 15 17 1
|
| 102 |
+
16 15 16 1
|
| 103 |
+
17 17 18 1
|
| 104 |
+
18 18 23 ar
|
| 105 |
+
19 18 19 ar
|
| 106 |
+
20 19 20 ar
|
| 107 |
+
21 20 21 ar
|
| 108 |
+
22 22 21 ar
|
| 109 |
+
23 23 22 ar
|
| 110 |
+
24 26 25 1
|
| 111 |
+
25 26 27 2
|
| 112 |
+
26 28 34 ar
|
| 113 |
+
27 28 30 ar
|
| 114 |
+
28 29 28 1
|
| 115 |
+
29 30 31 ar
|
| 116 |
+
30 31 32 ar
|
| 117 |
+
31 32 35 1
|
| 118 |
+
32 33 32 ar
|
| 119 |
+
33 34 33 ar
|
| 120 |
+
34 35 37 1
|
| 121 |
+
35 35 36 1
|
| 122 |
+
36 7 1 am
|
| 123 |
+
37 16 9 am
|
| 124 |
+
38 29 26 am
|
| 125 |
+
39 7 38 1
|
| 126 |
+
40 8 39 1
|
| 127 |
+
41 11 40 1
|
| 128 |
+
42 11 41 1
|
| 129 |
+
43 12 42 1
|
| 130 |
+
44 13 43 1
|
| 131 |
+
45 13 44 1
|
| 132 |
+
46 13 45 1
|
| 133 |
+
47 14 46 1
|
| 134 |
+
48 14 47 1
|
| 135 |
+
49 14 48 1
|
| 136 |
+
50 16 49 1
|
| 137 |
+
51 17 50 1
|
| 138 |
+
52 17 51 1
|
| 139 |
+
53 19 52 1
|
| 140 |
+
54 20 53 1
|
| 141 |
+
55 21 54 1
|
| 142 |
+
56 22 55 1
|
| 143 |
+
57 23 56 1
|
| 144 |
+
58 24 57 1
|
| 145 |
+
59 24 58 1
|
| 146 |
+
60 24 59 1
|
| 147 |
+
61 25 60 1
|
| 148 |
+
62 25 61 1
|
| 149 |
+
63 29 62 1
|
| 150 |
+
64 30 63 1
|
| 151 |
+
65 31 64 1
|
| 152 |
+
66 33 65 1
|
| 153 |
+
67 34 66 1
|
| 154 |
+
68 35 67 1
|
| 155 |
+
69 36 68 1
|
| 156 |
+
70 36 69 1
|
| 157 |
+
71 36 70 1
|
| 158 |
+
72 37 71 1
|
| 159 |
+
73 37 72 1
|
| 160 |
+
74 37 73 1
|
| 161 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 162 |
+
1 0QH 1
|
| 163 |
+
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1bma/1bma_ligand.sdf
ADDED
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@@ -0,0 +1,153 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1bma_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
73 74 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.1490 23.3540 37.6440 C 0 0 0 0 0
|
| 6 |
+
41.3470 24.6160 38.5620 C 0 0 0 0 0
|
| 7 |
+
40.7380 23.4660 36.4830 O 0 0 0 0 0
|
| 8 |
+
41.8710 24.3920 39.7540 F 0 0 0 0 0
|
| 9 |
+
42.1300 25.5370 38.0580 F 0 0 0 0 0
|
| 10 |
+
40.2100 25.2310 38.7870 F 0 0 0 0 0
|
| 11 |
+
41.4280 22.1360 38.1490 N 0 0 0 0 0
|
| 12 |
+
40.8000 20.9190 37.7020 C 0 0 0 0 0
|
| 13 |
+
39.3070 21.0480 37.4350 C 0 0 0 0 0
|
| 14 |
+
38.5140 21.5650 38.2110 O 0 0 0 0 0
|
| 15 |
+
41.1000 19.8690 38.7470 C 0 0 0 0 0
|
| 16 |
+
41.2800 18.4430 38.2880 C 0 0 0 0 0
|
| 17 |
+
42.2250 18.3330 37.0870 C 0 0 0 0 0
|
| 18 |
+
41.8110 17.6760 39.4790 C 0 0 0 0 0
|
| 19 |
+
37.7730 20.6860 35.4060 N 0 3 0 0 0
|
| 20 |
+
39.1210 20.5680 36.1900 N 0 0 0 0 0
|
| 21 |
+
37.7120 22.1170 34.9400 C 0 0 0 0 0
|
| 22 |
+
36.5220 22.5540 34.0800 C 0 0 0 0 0
|
| 23 |
+
35.7530 23.6410 34.4900 C 0 0 0 0 0
|
| 24 |
+
34.7240 24.0770 33.6770 C 0 0 0 0 0
|
| 25 |
+
34.4260 23.4610 32.4590 C 0 0 0 0 0
|
| 26 |
+
35.1790 22.3730 32.0390 C 0 0 0 0 0
|
| 27 |
+
36.2250 21.9230 32.8500 C 0 0 0 0 0
|
| 28 |
+
38.1600 19.7130 34.3160 C 0 0 0 0 0
|
| 29 |
+
36.5310 20.2380 36.1060 C 0 0 0 0 0
|
| 30 |
+
36.5440 18.8920 36.8120 C 0 0 0 0 0
|
| 31 |
+
36.6680 17.7920 36.2510 O 0 0 0 0 0
|
| 32 |
+
36.1950 18.3510 39.0700 C 0 0 0 0 0
|
| 33 |
+
36.4320 19.2410 38.1030 N 0 0 0 0 0
|
| 34 |
+
36.8200 17.0940 39.1380 C 0 0 0 0 0
|
| 35 |
+
36.5290 16.2290 40.2070 C 0 0 0 0 0
|
| 36 |
+
35.6130 16.6130 41.2160 C 0 0 0 0 0
|
| 37 |
+
35.0070 17.8720 41.1250 C 0 0 0 0 0
|
| 38 |
+
35.2900 18.7230 40.0590 C 0 0 0 0 0
|
| 39 |
+
35.2730 15.6970 42.4140 C 0 0 0 0 0
|
| 40 |
+
35.7420 14.2420 42.2510 C 0 0 0 0 0
|
| 41 |
+
33.7770 15.6910 42.5010 C 0 0 0 0 0
|
| 42 |
+
42.1247 22.0721 38.8913 H 0 0 0 0 0
|
| 43 |
+
41.2077 20.6426 36.7296 H 0 0 0 0 0
|
| 44 |
+
40.2277 19.8542 39.4004 H 0 0 0 0 0
|
| 45 |
+
42.0586 20.1567 39.1787 H 0 0 0 0 0
|
| 46 |
+
40.3305 18.0331 37.9438 H 0 0 0 0 0
|
| 47 |
+
41.8202 18.9077 36.2539 H 0 0 0 0 0
|
| 48 |
+
43.2043 18.7265 37.3596 H 0 0 0 0 0
|
| 49 |
+
42.3205 17.2869 36.7961 H 0 0 0 0 0
|
| 50 |
+
42.7606 18.1085 39.7941 H 0 0 0 0 0
|
| 51 |
+
41.0936 17.7361 40.2974 H 0 0 0 0 0
|
| 52 |
+
41.9600 16.6327 39.2006 H 0 0 0 0 0
|
| 53 |
+
39.9040 20.1010 35.7327 H 0 0 0 0 0
|
| 54 |
+
38.5873 22.2476 34.3037 H 0 0 0 0 0
|
| 55 |
+
37.6393 22.7110 35.8510 H 0 0 0 0 0
|
| 56 |
+
35.9597 24.1396 35.4370 H 0 0 0 0 0
|
| 57 |
+
34.1251 24.9298 33.9967 H 0 0 0 0 0
|
| 58 |
+
33.6075 23.8323 31.8424 H 0 0 0 0 0
|
| 59 |
+
34.9585 21.8781 31.0932 H 0 0 0 0 0
|
| 60 |
+
36.8226 21.0701 32.5282 H 0 0 0 0 0
|
| 61 |
+
38.3392 18.7311 34.7541 H 0 0 0 0 0
|
| 62 |
+
37.3520 19.6453 33.5875 H 0 0 0 0 0
|
| 63 |
+
39.0669 20.0634 33.8231 H 0 0 0 0 0
|
| 64 |
+
35.7800 20.1420 35.3218 H 0 0 0 0 0
|
| 65 |
+
36.3668 20.9725 36.8944 H 0 0 0 0 0
|
| 66 |
+
36.5318 20.2242 38.3554 H 0 0 0 0 0
|
| 67 |
+
37.5269 16.7914 38.3655 H 0 0 0 0 0
|
| 68 |
+
37.0129 15.2537 40.2597 H 0 0 0 0 0
|
| 69 |
+
34.3060 18.1898 41.8968 H 0 0 0 0 0
|
| 70 |
+
34.7960 19.6928 39.9990 H 0 0 0 0 0
|
| 71 |
+
35.7815 16.0815 43.2981 H 0 0 0 0 0
|
| 72 |
+
35.2694 13.8057 41.3710 H 0 0 0 0 0
|
| 73 |
+
36.8252 14.2221 42.1308 H 0 0 0 0 0
|
| 74 |
+
35.4627 13.6703 43.1360 H 0 0 0 0 0
|
| 75 |
+
33.4196 16.7080 42.6626 H 0 0 0 0 0
|
| 76 |
+
33.3618 15.3021 41.5712 H 0 0 0 0 0
|
| 77 |
+
33.4652 15.0586 43.3322 H 0 0 0 0 0
|
| 78 |
+
1 3 2 0 0 0
|
| 79 |
+
1 2 1 0 0 0
|
| 80 |
+
2 6 1 0 0 0
|
| 81 |
+
2 5 1 0 0 0
|
| 82 |
+
2 4 1 0 0 0
|
| 83 |
+
9 8 1 0 0 0
|
| 84 |
+
8 11 1 0 0 0
|
| 85 |
+
8 7 1 0 0 0
|
| 86 |
+
11 12 1 0 0 0
|
| 87 |
+
12 14 1 0 0 0
|
| 88 |
+
12 13 1 0 0 0
|
| 89 |
+
9 10 2 0 0 0
|
| 90 |
+
25 15 1 0 0 0
|
| 91 |
+
15 24 1 0 0 0
|
| 92 |
+
15 17 1 0 0 0
|
| 93 |
+
15 16 1 0 0 0
|
| 94 |
+
17 18 1 0 0 0
|
| 95 |
+
18 23 4 0 0 0
|
| 96 |
+
18 19 4 0 0 0
|
| 97 |
+
19 20 4 0 0 0
|
| 98 |
+
20 21 4 0 0 0
|
| 99 |
+
22 21 4 0 0 0
|
| 100 |
+
23 22 4 0 0 0
|
| 101 |
+
26 25 1 0 0 0
|
| 102 |
+
26 27 2 0 0 0
|
| 103 |
+
28 34 4 0 0 0
|
| 104 |
+
28 30 4 0 0 0
|
| 105 |
+
29 28 1 0 0 0
|
| 106 |
+
30 31 4 0 0 0
|
| 107 |
+
31 32 4 0 0 0
|
| 108 |
+
32 35 1 0 0 0
|
| 109 |
+
33 32 4 0 0 0
|
| 110 |
+
34 33 4 0 0 0
|
| 111 |
+
35 37 1 0 0 0
|
| 112 |
+
35 36 1 0 0 0
|
| 113 |
+
7 1 1 0 0 0
|
| 114 |
+
16 9 1 0 0 0
|
| 115 |
+
29 26 1 0 0 0
|
| 116 |
+
7 38 1 0 0 0
|
| 117 |
+
8 39 1 0 0 0
|
| 118 |
+
11 40 1 0 0 0
|
| 119 |
+
11 41 1 0 0 0
|
| 120 |
+
12 42 1 0 0 0
|
| 121 |
+
13 43 1 0 0 0
|
| 122 |
+
13 44 1 0 0 0
|
| 123 |
+
13 45 1 0 0 0
|
| 124 |
+
14 46 1 0 0 0
|
| 125 |
+
14 47 1 0 0 0
|
| 126 |
+
14 48 1 0 0 0
|
| 127 |
+
16 49 1 0 0 0
|
| 128 |
+
17 50 1 0 0 0
|
| 129 |
+
17 51 1 0 0 0
|
| 130 |
+
19 52 1 0 0 0
|
| 131 |
+
20 53 1 0 0 0
|
| 132 |
+
21 54 1 0 0 0
|
| 133 |
+
22 55 1 0 0 0
|
| 134 |
+
23 56 1 0 0 0
|
| 135 |
+
24 57 1 0 0 0
|
| 136 |
+
24 58 1 0 0 0
|
| 137 |
+
24 59 1 0 0 0
|
| 138 |
+
25 60 1 0 0 0
|
| 139 |
+
25 61 1 0 0 0
|
| 140 |
+
29 62 1 0 0 0
|
| 141 |
+
30 63 1 0 0 0
|
| 142 |
+
31 64 1 0 0 0
|
| 143 |
+
33 65 1 0 0 0
|
| 144 |
+
34 66 1 0 0 0
|
| 145 |
+
35 67 1 0 0 0
|
| 146 |
+
36 68 1 0 0 0
|
| 147 |
+
36 69 1 0 0 0
|
| 148 |
+
36 70 1 0 0 0
|
| 149 |
+
37 71 1 0 0 0
|
| 150 |
+
37 72 1 0 0 0
|
| 151 |
+
37 73 1 0 0 0
|
| 152 |
+
M END
|
| 153 |
+
$$$$
|
1bma/1bma_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1bma/1bma_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5n/1c5n_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1c5n_ligand
|
| 7 |
+
21 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C0 10.8040 -12.0750 24.5260 C.cat 1 ESI 0.2505
|
| 14 |
+
2 C1 11.6090 -12.2200 23.4780 C.2 1 ESI 0.0861
|
| 15 |
+
3 N1 10.1720 -13.1280 24.9620 N.pl3 1 ESI -0.2704
|
| 16 |
+
4 N2 10.7500 -10.8640 25.0200 N.pl3 1 ESI -0.2704
|
| 17 |
+
5 S2 12.4820 -10.7990 22.8680 S.3 1 ESI -0.0309
|
| 18 |
+
6 C3 13.2420 -11.7990 21.6210 C.ar 1 ESI 0.0403
|
| 19 |
+
7 C4 12.8000 -13.1180 21.7330 C.ar 1 ESI -0.0155
|
| 20 |
+
8 C5 11.9090 -13.3260 22.7520 C.2 1 ESI -0.0536
|
| 21 |
+
9 C6 14.1420 -11.3940 20.6610 C.ar 1 ESI -0.0472
|
| 22 |
+
10 C7 14.6270 -12.3380 19.7670 C.ar 1 ESI -0.0674
|
| 23 |
+
11 C8 14.2030 -13.6740 19.8480 C.ar 1 ESI -0.0610
|
| 24 |
+
12 C9 13.2780 -14.0870 20.8320 C.ar 1 ESI 0.0037
|
| 25 |
+
13 I9 12.5840 -16.0470 20.9790 I 1 ESI -0.0547
|
| 26 |
+
14 H1 10.2938 -14.0345 24.4885 H 1 ESI 0.3182
|
| 27 |
+
15 H2 9.5507 -13.0537 25.7801 H 1 ESI 0.3182
|
| 28 |
+
16 H3 11.2978 -10.1065 24.5876 H 1 ESI 0.3182
|
| 29 |
+
17 H4 10.1597 -10.6686 25.8411 H 1 ESI 0.3182
|
| 30 |
+
18 H5 11.4754 -14.3024 22.9629 H 1 ESI 0.0425
|
| 31 |
+
19 H6 14.4646 -10.3606 20.6048 H 1 ESI 0.0593
|
| 32 |
+
20 H7 15.3365 -12.0426 19.0026 H 1 ESI 0.0573
|
| 33 |
+
21 H8 14.5920 -14.4004 19.1437 H 1 ESI 0.0587
|
| 34 |
+
@<TRIPOS>BOND
|
| 35 |
+
1 12 13 1
|
| 36 |
+
2 1 4 ar
|
| 37 |
+
3 1 3 ar
|
| 38 |
+
4 2 1 1
|
| 39 |
+
5 2 8 2
|
| 40 |
+
6 5 2 1
|
| 41 |
+
7 6 5 1
|
| 42 |
+
8 6 9 ar
|
| 43 |
+
9 7 6 ar
|
| 44 |
+
10 12 7 ar
|
| 45 |
+
11 7 8 1
|
| 46 |
+
12 12 11 ar
|
| 47 |
+
13 11 10 ar
|
| 48 |
+
14 10 9 ar
|
| 49 |
+
15 3 14 1
|
| 50 |
+
16 3 15 1
|
| 51 |
+
17 4 16 1
|
| 52 |
+
18 4 17 1
|
| 53 |
+
19 8 18 1
|
| 54 |
+
20 9 19 1
|
| 55 |
+
21 10 20 1
|
| 56 |
+
22 11 21 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 ESI 1
|
| 59 |
+
|
1c5n/1c5n_ligand.sdf
ADDED
|
@@ -0,0 +1,47 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1c5n_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
20 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
10.8040 -12.0750 24.5260 C 0 0 0 0 0
|
| 6 |
+
11.6090 -12.2200 23.4780 C 0 0 0 0 0
|
| 7 |
+
10.1720 -13.1280 24.9620 N 0 0 0 0 0
|
| 8 |
+
10.7500 -10.8640 25.0200 N 0 0 0 0 0
|
| 9 |
+
12.4820 -10.7990 22.8680 S 0 0 0 0 0
|
| 10 |
+
13.2420 -11.7990 21.6210 C 0 0 0 0 0
|
| 11 |
+
12.8000 -13.1180 21.7330 C 0 0 0 0 0
|
| 12 |
+
11.9090 -13.3260 22.7520 C 0 0 0 0 0
|
| 13 |
+
14.1420 -11.3940 20.6610 C 0 0 0 0 0
|
| 14 |
+
14.6270 -12.3380 19.7670 C 0 0 0 0 0
|
| 15 |
+
14.2030 -13.6740 19.8480 C 0 0 0 0 0
|
| 16 |
+
13.2780 -14.0870 20.8320 C 0 0 0 0 0
|
| 17 |
+
12.5840 -16.0470 20.9790 I 0 0 0 0 0
|
| 18 |
+
10.3027 -14.0285 24.5011 H 0 0 0 0 0
|
| 19 |
+
10.1654 -10.6705 25.8332 H 0 0 0 0 0
|
| 20 |
+
11.2925 -10.1139 24.5918 H 0 0 0 0 0
|
| 21 |
+
11.4750 -14.3033 22.9631 H 0 0 0 0 0
|
| 22 |
+
14.4664 -10.3549 20.6045 H 0 0 0 0 0
|
| 23 |
+
15.3404 -12.0409 18.9983 H 0 0 0 0 0
|
| 24 |
+
14.5942 -14.4044 19.1398 H 0 0 0 0 0
|
| 25 |
+
12 13 1 0 0 0
|
| 26 |
+
1 4 1 0 0 0
|
| 27 |
+
1 3 2 0 0 0
|
| 28 |
+
2 1 1 0 0 0
|
| 29 |
+
2 8 4 0 0 0
|
| 30 |
+
5 2 4 0 0 0
|
| 31 |
+
6 5 4 0 0 0
|
| 32 |
+
6 9 4 0 0 0
|
| 33 |
+
7 6 4 0 0 0
|
| 34 |
+
12 7 4 0 0 0
|
| 35 |
+
7 8 4 0 0 0
|
| 36 |
+
12 11 4 0 0 0
|
| 37 |
+
11 10 4 0 0 0
|
| 38 |
+
10 9 4 0 0 0
|
| 39 |
+
3 14 1 0 0 0
|
| 40 |
+
4 15 1 0 0 0
|
| 41 |
+
4 16 1 0 0 0
|
| 42 |
+
8 17 1 0 0 0
|
| 43 |
+
9 18 1 0 0 0
|
| 44 |
+
10 19 1 0 0 0
|
| 45 |
+
11 20 1 0 0 0
|
| 46 |
+
M END
|
| 47 |
+
$$$$
|
1c5n/1c5n_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1c5n/1c5n_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fo3/1fo3_ligand.mol2
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fo3_ligand
|
| 7 |
+
28 29 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C4 38.5320 40.2520 25.6920 C.3 1 KIF 0.1090
|
| 14 |
+
2 O4 38.7330 40.4580 27.1030 O.3 1 KIF -0.3868
|
| 15 |
+
3 C3 37.2750 39.2810 25.5610 C.3 1 KIF 0.1133
|
| 16 |
+
4 O3 36.9690 38.8970 24.2210 O.3 1 KIF -0.3864
|
| 17 |
+
5 C2 35.9920 39.9660 26.1760 C.3 1 KIF 0.1280
|
| 18 |
+
6 O2 34.8570 39.1200 26.0040 O.3 1 KIF -0.3847
|
| 19 |
+
7 C1 35.7780 41.3480 25.4640 C.3 1 KIF 0.1599
|
| 20 |
+
8 N9 34.6510 42.0700 26.0750 N.am 1 KIF -0.2491
|
| 21 |
+
9 C8 35.1260 43.3360 26.1780 C.2 1 KIF 0.2867
|
| 22 |
+
10 O8 34.4420 44.3180 26.4090 O.2 1 KIF -0.3583
|
| 23 |
+
11 C7 36.6030 43.3560 25.9670 C.2 1 KIF 0.2894
|
| 24 |
+
12 O7 37.3260 44.3350 26.0040 O.2 1 KIF -0.3581
|
| 25 |
+
13 N 36.9520 42.1040 25.7920 N.am 1 KIF -0.2273
|
| 26 |
+
14 C5 38.2610 41.6890 25.1200 C.3 1 KIF 0.0996
|
| 27 |
+
15 C6 38.2190 41.7310 23.5610 C.3 1 KIF 0.0701
|
| 28 |
+
16 O6 37.8300 42.5590 22.4540 O.3 1 KIF -0.3926
|
| 29 |
+
17 H1 39.4131 39.8030 25.2103 H 1 KIF 0.0644
|
| 30 |
+
18 H2 38.9000 39.6225 27.5233 H 1 KIF 0.2100
|
| 31 |
+
19 H3 37.4990 38.3687 26.1332 H 1 KIF 0.0647
|
| 32 |
+
20 H4 37.7289 38.4816 23.8304 H 1 KIF 0.2100
|
| 33 |
+
21 H5 36.1491 40.1348 27.2515 H 1 KIF 0.0665
|
| 34 |
+
22 H6 34.0910 39.5399 26.3774 H 1 KIF 0.2101
|
| 35 |
+
23 H7 35.6391 41.2300 24.3792 H 1 KIF 0.0861
|
| 36 |
+
24 H8 33.7565 41.7151 26.3469 H 1 KIF 0.1890
|
| 37 |
+
25 H9 39.0638 42.3676 25.4440 H 1 KIF 0.0610
|
| 38 |
+
26 H10 37.6409 40.8199 23.3476 H 1 KIF 0.0581
|
| 39 |
+
27 H11 39.2788 41.5569 23.3233 H 1 KIF 0.0581
|
| 40 |
+
28 H12 36.8987 42.7391 22.5066 H 1 KIF 0.2095
|
| 41 |
+
@<TRIPOS>BOND
|
| 42 |
+
1 1 14 1
|
| 43 |
+
2 1 3 1
|
| 44 |
+
3 1 2 1
|
| 45 |
+
4 3 5 1
|
| 46 |
+
5 3 4 1
|
| 47 |
+
6 5 7 1
|
| 48 |
+
7 5 6 1
|
| 49 |
+
8 7 13 1
|
| 50 |
+
9 7 8 1
|
| 51 |
+
10 8 9 am
|
| 52 |
+
11 9 11 1
|
| 53 |
+
12 9 10 2
|
| 54 |
+
13 11 13 am
|
| 55 |
+
14 11 12 2
|
| 56 |
+
15 13 14 1
|
| 57 |
+
16 14 15 1
|
| 58 |
+
17 15 16 1
|
| 59 |
+
18 1 17 1
|
| 60 |
+
19 2 18 1
|
| 61 |
+
20 3 19 1
|
| 62 |
+
21 4 20 1
|
| 63 |
+
22 5 21 1
|
| 64 |
+
23 6 22 1
|
| 65 |
+
24 7 23 1
|
| 66 |
+
25 8 24 1
|
| 67 |
+
26 14 25 1
|
| 68 |
+
27 15 26 1
|
| 69 |
+
28 15 27 1
|
| 70 |
+
29 16 28 1
|
| 71 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 72 |
+
1 KIF 1
|
| 73 |
+
|
1fo3/1fo3_ligand.sdf
ADDED
|
@@ -0,0 +1,63 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fo3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
28 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
38.5320 40.2520 25.6920 C 0 0 0 0 0
|
| 6 |
+
38.7330 40.4580 27.1030 O 0 0 0 0 0
|
| 7 |
+
37.2750 39.2810 25.5610 C 0 0 0 0 0
|
| 8 |
+
36.9690 38.8970 24.2210 O 0 0 0 0 0
|
| 9 |
+
35.9920 39.9660 26.1760 C 0 0 0 0 0
|
| 10 |
+
34.8570 39.1200 26.0040 O 0 0 0 0 0
|
| 11 |
+
35.7780 41.3480 25.4640 C 0 0 0 0 0
|
| 12 |
+
34.6510 42.0700 26.0750 N 0 0 0 0 0
|
| 13 |
+
35.1260 43.3360 26.1780 C 0 0 0 0 0
|
| 14 |
+
34.4420 44.3180 26.4090 O 0 0 0 0 0
|
| 15 |
+
36.6030 43.3560 25.9670 C 0 0 0 0 0
|
| 16 |
+
37.3260 44.3350 26.0040 O 0 0 0 0 0
|
| 17 |
+
36.9520 42.1040 25.7920 N 0 0 0 0 0
|
| 18 |
+
38.2610 41.6890 25.1200 C 0 0 0 0 0
|
| 19 |
+
38.2190 41.7310 23.5610 C 0 0 0 0 0
|
| 20 |
+
37.8300 42.5590 22.4540 O 0 0 0 0 0
|
| 21 |
+
39.3632 39.7979 25.1525 H 0 0 0 0 0
|
| 22 |
+
38.9063 39.6143 27.5269 H 0 0 0 0 0
|
| 23 |
+
37.5527 38.3787 26.1058 H 0 0 0 0 0
|
| 24 |
+
37.7369 38.4772 23.8263 H 0 0 0 0 0
|
| 25 |
+
36.1250 40.1285 27.2456 H 0 0 0 0 0
|
| 26 |
+
35.0129 38.2831 26.4478 H 0 0 0 0 0
|
| 27 |
+
35.5946 41.2148 24.3978 H 0 0 0 0 0
|
| 28 |
+
33.7386 41.7080 26.3524 H 0 0 0 0 0
|
| 29 |
+
39.0669 42.3886 25.3417 H 0 0 0 0 0
|
| 30 |
+
37.4109 41.0080 23.4504 H 0 0 0 0 0
|
| 31 |
+
39.2930 41.8549 23.4226 H 0 0 0 0 0
|
| 32 |
+
38.0230 42.1031 21.6315 H 0 0 0 0 0
|
| 33 |
+
1 14 1 0 0 0
|
| 34 |
+
1 3 1 0 0 0
|
| 35 |
+
1 2 1 0 0 0
|
| 36 |
+
3 5 1 0 0 0
|
| 37 |
+
3 4 1 0 0 0
|
| 38 |
+
5 7 1 0 0 0
|
| 39 |
+
5 6 1 0 0 0
|
| 40 |
+
7 13 1 0 0 0
|
| 41 |
+
7 8 1 0 0 0
|
| 42 |
+
8 9 1 0 0 0
|
| 43 |
+
9 11 1 0 0 0
|
| 44 |
+
9 10 2 0 0 0
|
| 45 |
+
11 13 1 0 0 0
|
| 46 |
+
11 12 2 0 0 0
|
| 47 |
+
13 14 1 0 0 0
|
| 48 |
+
14 15 1 0 0 0
|
| 49 |
+
15 16 1 0 0 0
|
| 50 |
+
1 17 1 0 0 0
|
| 51 |
+
2 18 1 0 0 0
|
| 52 |
+
3 19 1 0 0 0
|
| 53 |
+
4 20 1 0 0 0
|
| 54 |
+
5 21 1 0 0 0
|
| 55 |
+
6 22 1 0 0 0
|
| 56 |
+
7 23 1 0 0 0
|
| 57 |
+
8 24 1 0 0 0
|
| 58 |
+
14 25 1 0 0 0
|
| 59 |
+
15 26 1 0 0 0
|
| 60 |
+
15 27 1 0 0 0
|
| 61 |
+
16 28 1 0 0 0
|
| 62 |
+
M END
|
| 63 |
+
$$$$
|
1fo3/1fo3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fo3/1fo3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gja/1gja_ligand.mol2
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gja_ligand
|
| 7 |
+
33 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 8.6090 0.5270 25.3730 C.ar 1 135 0.0101
|
| 14 |
+
2 C2 9.4400 0.6780 24.2510 C.ar 1 135 -0.0703
|
| 15 |
+
3 C3 9.8880 1.9150 23.8390 C.ar 1 135 -0.0413
|
| 16 |
+
4 C4 9.5050 3.0280 24.5500 C.ar 1 135 0.0657
|
| 17 |
+
5 C5 8.6900 2.9550 25.6560 C.ar 1 135 -0.0413
|
| 18 |
+
6 C6 8.2410 1.7030 26.0610 C.ar 1 135 -0.0703
|
| 19 |
+
7 C7 8.1680 -0.7360 25.7880 C.cat 1 135 0.2271
|
| 20 |
+
8 N1 7.5160 -0.8470 26.9160 N.pl3 1 135 -0.2738
|
| 21 |
+
9 N2 8.4100 -1.7900 25.0590 N.pl3 1 135 -0.2738
|
| 22 |
+
10 N3 10.0240 4.1440 24.0940 N.am 1 135 -0.2350
|
| 23 |
+
11 C8 9.5920 5.3670 24.3100 C.2 1 135 0.2268
|
| 24 |
+
12 O8 8.6100 5.6680 24.9770 O.2 1 135 -0.3792
|
| 25 |
+
13 C9 10.3990 6.3420 23.6500 C.ar 1 135 0.0843
|
| 26 |
+
14 C10 9.9210 7.6630 23.6150 C.ar 1 135 -0.0498
|
| 27 |
+
15 C11 10.6100 8.6750 22.9700 C.ar 1 135 -0.0671
|
| 28 |
+
16 C12 11.8340 8.4290 22.3750 C.ar 1 135 -0.0661
|
| 29 |
+
17 C13 12.3510 7.1460 22.3840 C.ar 1 135 -0.0270
|
| 30 |
+
18 C14 11.6740 6.1070 23.0230 C.ar 1 135 0.1097
|
| 31 |
+
19 O14 12.3300 4.8830 22.9660 O.3 1 135 -0.3276
|
| 32 |
+
20 H1 9.7375 -0.2027 23.6933 H 1 135 0.0577
|
| 33 |
+
21 H2 10.5302 2.0085 22.9707 H 1 135 0.0502
|
| 34 |
+
22 H3 8.4054 3.8500 26.1974 H 1 135 0.0502
|
| 35 |
+
23 H4 7.5924 1.6283 26.9264 H 1 135 0.0577
|
| 36 |
+
24 H5 7.1866 -1.7704 27.2318 H 1 135 0.3179
|
| 37 |
+
25 H6 7.3318 -0.0110 27.4888 H 1 135 0.3179
|
| 38 |
+
26 H7 8.9241 -1.6954 24.1715 H 1 135 0.3179
|
| 39 |
+
27 H8 8.0870 -2.7170 25.3707 H 1 135 0.3179
|
| 40 |
+
28 H9 10.8373 4.0543 23.5191 H 1 135 0.2249
|
| 41 |
+
29 H10 8.9843 7.8963 24.1081 H 1 135 0.0640
|
| 42 |
+
30 H11 10.1856 9.6717 22.9307 H 1 135 0.0536
|
| 43 |
+
31 H12 12.3844 9.2359 21.9049 H 1 135 0.0625
|
| 44 |
+
32 H13 13.2940 6.9454 21.8883 H 1 135 0.0555
|
| 45 |
+
33 H14 12.4428 4.6274 22.0580 H 1 135 0.2509
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 7 1 1
|
| 48 |
+
2 1 6 ar
|
| 49 |
+
3 1 2 ar
|
| 50 |
+
4 2 3 ar
|
| 51 |
+
5 3 4 ar
|
| 52 |
+
6 4 10 1
|
| 53 |
+
7 4 5 ar
|
| 54 |
+
8 6 5 ar
|
| 55 |
+
9 10 11 am
|
| 56 |
+
10 11 13 1
|
| 57 |
+
11 11 12 2
|
| 58 |
+
12 13 18 ar
|
| 59 |
+
13 13 14 ar
|
| 60 |
+
14 14 15 ar
|
| 61 |
+
15 15 16 ar
|
| 62 |
+
16 16 17 ar
|
| 63 |
+
17 18 17 ar
|
| 64 |
+
18 18 19 1
|
| 65 |
+
19 7 9 ar
|
| 66 |
+
20 7 8 ar
|
| 67 |
+
21 2 20 1
|
| 68 |
+
22 3 21 1
|
| 69 |
+
23 5 22 1
|
| 70 |
+
24 6 23 1
|
| 71 |
+
25 8 24 1
|
| 72 |
+
26 8 25 1
|
| 73 |
+
27 9 26 1
|
| 74 |
+
28 9 27 1
|
| 75 |
+
29 10 28 1
|
| 76 |
+
30 14 29 1
|
| 77 |
+
31 15 30 1
|
| 78 |
+
32 16 31 1
|
| 79 |
+
33 17 32 1
|
| 80 |
+
34 19 33 1
|
| 81 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 82 |
+
1 135 1
|
| 83 |
+
|
1gja/1gja_ligand.sdf
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gja_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
32 33 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.6090 0.5270 25.3730 C 0 0 0 0 0
|
| 6 |
+
9.4400 0.6780 24.2510 C 0 0 0 0 0
|
| 7 |
+
9.8880 1.9150 23.8390 C 0 0 0 0 0
|
| 8 |
+
9.5050 3.0280 24.5500 C 0 0 0 0 0
|
| 9 |
+
8.6900 2.9550 25.6560 C 0 0 0 0 0
|
| 10 |
+
8.2410 1.7030 26.0610 C 0 0 0 0 0
|
| 11 |
+
8.1680 -0.7360 25.7880 C 0 0 0 0 0
|
| 12 |
+
7.5160 -0.8470 26.9160 N 0 0 0 0 0
|
| 13 |
+
8.4100 -1.7900 25.0590 N 0 0 0 0 0
|
| 14 |
+
10.0240 4.1440 24.0940 N 0 0 0 0 0
|
| 15 |
+
9.5920 5.3670 24.3100 C 0 0 0 0 0
|
| 16 |
+
8.6100 5.6680 24.9770 O 0 0 0 0 0
|
| 17 |
+
10.3990 6.3420 23.6500 C 0 0 0 0 0
|
| 18 |
+
9.9210 7.6630 23.6150 C 0 0 0 0 0
|
| 19 |
+
10.6100 8.6750 22.9700 C 0 0 0 0 0
|
| 20 |
+
11.8340 8.4290 22.3750 C 0 0 0 0 0
|
| 21 |
+
12.3510 7.1460 22.3840 C 0 0 0 0 0
|
| 22 |
+
11.6740 6.1070 23.0230 C 0 0 0 0 0
|
| 23 |
+
12.3300 4.8830 22.9660 O 0 0 0 0 0
|
| 24 |
+
9.7391 -0.2075 23.6903 H 0 0 0 0 0
|
| 25 |
+
10.5338 2.0090 22.9659 H 0 0 0 0 0
|
| 26 |
+
8.4039 3.8549 26.2004 H 0 0 0 0 0
|
| 27 |
+
7.5888 1.6279 26.9311 H 0 0 0 0 0
|
| 28 |
+
7.1933 -1.7620 27.2306 H 0 0 0 0 0
|
| 29 |
+
7.3301 -0.0186 27.4813 H 0 0 0 0 0
|
| 30 |
+
8.0901 -2.7080 25.3677 H 0 0 0 0 0
|
| 31 |
+
10.8536 4.0525 23.5076 H 0 0 0 0 0
|
| 32 |
+
8.9791 7.8976 24.1109 H 0 0 0 0 0
|
| 33 |
+
10.1833 9.6772 22.9304 H 0 0 0 0 0
|
| 34 |
+
12.3874 9.2404 21.9023 H 0 0 0 0 0
|
| 35 |
+
13.2992 6.9443 21.8856 H 0 0 0 0 0
|
| 36 |
+
13.1603 4.9878 22.4956 H 0 0 0 0 0
|
| 37 |
+
7 1 1 0 0 0
|
| 38 |
+
1 6 4 0 0 0
|
| 39 |
+
1 2 4 0 0 0
|
| 40 |
+
2 3 4 0 0 0
|
| 41 |
+
3 4 4 0 0 0
|
| 42 |
+
4 10 1 0 0 0
|
| 43 |
+
4 5 4 0 0 0
|
| 44 |
+
6 5 4 0 0 0
|
| 45 |
+
10 11 1 0 0 0
|
| 46 |
+
11 13 1 0 0 0
|
| 47 |
+
11 12 2 0 0 0
|
| 48 |
+
13 18 4 0 0 0
|
| 49 |
+
13 14 4 0 0 0
|
| 50 |
+
14 15 4 0 0 0
|
| 51 |
+
15 16 4 0 0 0
|
| 52 |
+
16 17 4 0 0 0
|
| 53 |
+
18 17 4 0 0 0
|
| 54 |
+
18 19 1 0 0 0
|
| 55 |
+
7 9 2 0 0 0
|
| 56 |
+
7 8 1 0 0 0
|
| 57 |
+
2 20 1 0 0 0
|
| 58 |
+
3 21 1 0 0 0
|
| 59 |
+
5 22 1 0 0 0
|
| 60 |
+
6 23 1 0 0 0
|
| 61 |
+
8 24 1 0 0 0
|
| 62 |
+
8 25 1 0 0 0
|
| 63 |
+
9 26 1 0 0 0
|
| 64 |
+
10 27 1 0 0 0
|
| 65 |
+
14 28 1 0 0 0
|
| 66 |
+
15 29 1 0 0 0
|
| 67 |
+
16 30 1 0 0 0
|
| 68 |
+
17 31 1 0 0 0
|
| 69 |
+
19 32 1 0 0 0
|
| 70 |
+
M END
|
| 71 |
+
$$$$
|
1gja/1gja_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gja/1gja_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gnj/1gnj_ligand.mol2
ADDED
|
@@ -0,0 +1,121 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1gnj_ligand
|
| 7 |
+
53 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 29.3850 13.4330 35.8230 C.2 1 ACD 0.0349
|
| 14 |
+
2 C2 30.7830 12.9360 35.6010 C.3 1 ACD 0.0018
|
| 15 |
+
3 C3 31.7120 13.2650 36.7510 C.3 1 ACD -0.0347
|
| 16 |
+
4 C4 32.8490 14.1460 36.2710 C.3 1 ACD -0.0345
|
| 17 |
+
5 C5 33.2250 15.1840 37.2250 C.2 1 ACD -0.0966
|
| 18 |
+
6 C6 34.1980 16.1520 36.9210 C.2 1 ACD -0.0908
|
| 19 |
+
7 C7 34.8990 16.1940 35.6370 C.3 1 ACD -0.0199
|
| 20 |
+
8 C8 36.3390 16.3840 35.7660 C.2 1 ACD -0.0890
|
| 21 |
+
9 C9 37.2150 16.3730 34.6630 C.2 1 ACD -0.0889
|
| 22 |
+
10 C10 36.7660 16.1710 33.2860 C.3 1 ACD -0.0195
|
| 23 |
+
11 C11 37.4660 15.0930 32.6080 C.2 1 ACD -0.0889
|
| 24 |
+
12 C12 36.8890 14.3170 31.5850 C.2 1 ACD -0.0890
|
| 25 |
+
13 C13 35.5300 14.4960 31.0840 C.3 1 ACD -0.0199
|
| 26 |
+
14 C14 35.4450 14.2630 29.6390 C.2 1 ACD -0.0908
|
| 27 |
+
15 C15 34.3720 13.5950 29.0040 C.2 1 ACD -0.0967
|
| 28 |
+
16 C16 33.2210 13.0630 29.7210 C.3 1 ACD -0.0360
|
| 29 |
+
17 C17 32.1920 12.4210 28.8000 C.3 1 ACD -0.0463
|
| 30 |
+
18 C18 31.7380 11.0670 29.3220 C.3 1 ACD -0.0517
|
| 31 |
+
19 C19 30.5460 11.1960 30.2630 C.3 1 ACD -0.0558
|
| 32 |
+
20 C20 30.5450 10.0790 31.2750 C.3 1 ACD -0.0653
|
| 33 |
+
21 O1 28.5270 12.6670 36.3370 O.co2 1 ACD -0.5690
|
| 34 |
+
22 O2 29.1260 14.6170 35.4840 O.co2 1 ACD -0.5690
|
| 35 |
+
23 H1 31.1795 13.3990 34.6854 H 1 ACD 0.0432
|
| 36 |
+
24 H2 30.7520 11.8436 35.4757 H 1 ACD 0.0432
|
| 37 |
+
25 H3 32.1244 12.3322 37.1631 H 1 ACD 0.0303
|
| 38 |
+
26 H4 31.1482 13.7939 37.5335 H 1 ACD 0.0303
|
| 39 |
+
27 H5 32.5414 14.6307 35.3327 H 1 ACD 0.0391
|
| 40 |
+
28 H6 33.7271 13.5102 36.0846 H 1 ACD 0.0391
|
| 41 |
+
29 H7 32.7386 15.2095 38.1990 H 1 ACD 0.0458
|
| 42 |
+
30 H8 34.4403 16.9021 37.6724 H 1 ACD 0.0463
|
| 43 |
+
31 H9 34.4900 17.0253 35.0441 H 1 ACD 0.0513
|
| 44 |
+
32 H10 34.7189 15.2449 35.1108 H 1 ACD 0.0513
|
| 45 |
+
33 H11 36.7559 16.5415 36.7597 H 1 ACD 0.0471
|
| 46 |
+
34 H12 38.2784 16.5222 34.8445 H 1 ACD 0.0471
|
| 47 |
+
35 H13 36.9306 17.1024 32.7244 H 1 ACD 0.0515
|
| 48 |
+
36 H14 35.6915 15.9360 33.2995 H 1 ACD 0.0515
|
| 49 |
+
37 H15 38.4901 14.8741 32.9068 H 1 ACD 0.0471
|
| 50 |
+
38 H16 37.4966 13.5315 31.1381 H 1 ACD 0.0471
|
| 51 |
+
39 H17 35.2046 15.5247 31.2980 H 1 ACD 0.0513
|
| 52 |
+
40 H18 34.8650 13.7866 31.5983 H 1 ACD 0.0513
|
| 53 |
+
41 H19 36.2597 14.6274 29.0149 H 1 ACD 0.0463
|
| 54 |
+
42 H20 34.4083 13.4720 27.9226 H 1 ACD 0.0458
|
| 55 |
+
43 H21 32.7373 13.8859 30.2676 H 1 ACD 0.0390
|
| 56 |
+
44 H22 33.5730 12.3048 30.4360 H 1 ACD 0.0390
|
| 57 |
+
45 H23 32.6391 12.2874 27.8039 H 1 ACD 0.0285
|
| 58 |
+
46 H24 31.3183 13.0849 28.7237 H 1 ACD 0.0285
|
| 59 |
+
47 H25 32.5712 10.5966 29.8647 H 1 ACD 0.0267
|
| 60 |
+
48 H26 31.4519 10.4339 28.4692 H 1 ACD 0.0267
|
| 61 |
+
49 H27 29.6163 11.1532 29.6766 H 1 ACD 0.0263
|
| 62 |
+
50 H28 30.6036 12.1603 30.7892 H 1 ACD 0.0263
|
| 63 |
+
51 H29 29.6783 10.1904 31.9432 H 1 ACD 0.0230
|
| 64 |
+
52 H30 31.4715 10.1192 31.8665 H 1 ACD 0.0230
|
| 65 |
+
53 H31 30.4843 9.1122 30.7539 H 1 ACD 0.0230
|
| 66 |
+
@<TRIPOS>BOND
|
| 67 |
+
1 1 2 1
|
| 68 |
+
2 1 21 ar
|
| 69 |
+
3 1 22 ar
|
| 70 |
+
4 2 3 1
|
| 71 |
+
5 3 4 1
|
| 72 |
+
6 4 5 1
|
| 73 |
+
7 5 6 2
|
| 74 |
+
8 6 7 1
|
| 75 |
+
9 7 8 1
|
| 76 |
+
10 8 9 2
|
| 77 |
+
11 9 10 1
|
| 78 |
+
12 10 11 1
|
| 79 |
+
13 11 12 2
|
| 80 |
+
14 12 13 1
|
| 81 |
+
15 13 14 1
|
| 82 |
+
16 14 15 2
|
| 83 |
+
17 15 16 1
|
| 84 |
+
18 16 17 1
|
| 85 |
+
19 17 18 1
|
| 86 |
+
20 18 19 1
|
| 87 |
+
21 19 20 1
|
| 88 |
+
22 2 23 1
|
| 89 |
+
23 2 24 1
|
| 90 |
+
24 3 25 1
|
| 91 |
+
25 3 26 1
|
| 92 |
+
26 4 27 1
|
| 93 |
+
27 4 28 1
|
| 94 |
+
28 5 29 1
|
| 95 |
+
29 6 30 1
|
| 96 |
+
30 7 31 1
|
| 97 |
+
31 7 32 1
|
| 98 |
+
32 8 33 1
|
| 99 |
+
33 9 34 1
|
| 100 |
+
34 10 35 1
|
| 101 |
+
35 10 36 1
|
| 102 |
+
36 11 37 1
|
| 103 |
+
37 12 38 1
|
| 104 |
+
38 13 39 1
|
| 105 |
+
39 13 40 1
|
| 106 |
+
40 14 41 1
|
| 107 |
+
41 15 42 1
|
| 108 |
+
42 16 43 1
|
| 109 |
+
43 16 44 1
|
| 110 |
+
44 17 45 1
|
| 111 |
+
45 17 46 1
|
| 112 |
+
46 18 47 1
|
| 113 |
+
47 18 48 1
|
| 114 |
+
48 19 49 1
|
| 115 |
+
49 19 50 1
|
| 116 |
+
50 20 51 1
|
| 117 |
+
51 20 52 1
|
| 118 |
+
52 20 53 1
|
| 119 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 120 |
+
1 ACD 1
|
| 121 |
+
|
1gnj/1gnj_ligand.sdf
ADDED
|
@@ -0,0 +1,113 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gnj_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 53 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.3850 13.4330 35.8230 C 0 0 0 0 0
|
| 6 |
+
30.7830 12.9360 35.6010 C 0 0 0 0 0
|
| 7 |
+
31.7120 13.2650 36.7510 C 0 0 0 0 0
|
| 8 |
+
32.8490 14.1460 36.2710 C 0 0 0 0 0
|
| 9 |
+
33.2250 15.1840 37.2250 C 0 0 0 0 0
|
| 10 |
+
34.1980 16.1520 36.9210 C 0 0 0 0 0
|
| 11 |
+
34.8990 16.1940 35.6370 C 0 0 0 0 0
|
| 12 |
+
36.3390 16.3840 35.7660 C 0 0 0 0 0
|
| 13 |
+
37.2150 16.3730 34.6630 C 0 0 0 0 0
|
| 14 |
+
36.7660 16.1710 33.2860 C 0 0 0 0 0
|
| 15 |
+
37.4660 15.0930 32.6080 C 0 0 0 0 0
|
| 16 |
+
36.8890 14.3170 31.5850 C 0 0 0 0 0
|
| 17 |
+
35.5300 14.4960 31.0840 C 0 0 0 0 0
|
| 18 |
+
35.4450 14.2630 29.6390 C 0 0 0 0 0
|
| 19 |
+
34.3720 13.5950 29.0040 C 0 0 0 0 0
|
| 20 |
+
33.2210 13.0630 29.7210 C 0 0 0 0 0
|
| 21 |
+
32.1920 12.4210 28.8000 C 0 0 0 0 0
|
| 22 |
+
31.7380 11.0670 29.3220 C 0 0 0 0 0
|
| 23 |
+
30.5460 11.1960 30.2630 C 0 0 0 0 0
|
| 24 |
+
30.5450 10.0790 31.2750 C 0 0 0 0 0
|
| 25 |
+
28.5270 12.6670 36.3370 O 0 0 0 0 0
|
| 26 |
+
29.1260 14.6170 35.4840 O 0 0 0 0 0
|
| 27 |
+
31.1726 13.4231 34.7071 H 0 0 0 0 0
|
| 28 |
+
30.7405 11.8510 35.5059 H 0 0 0 0 0
|
| 29 |
+
32.1236 12.3392 37.1530 H 0 0 0 0 0
|
| 30 |
+
31.1517 13.7943 37.5217 H 0 0 0 0 0
|
| 31 |
+
32.5154 14.6437 35.3605 H 0 0 0 0 0
|
| 32 |
+
33.7191 13.5061 36.1238 H 0 0 0 0 0
|
| 33 |
+
32.7382 15.2096 38.1999 H 0 0 0 0 0
|
| 34 |
+
34.4405 16.9027 37.6731 H 0 0 0 0 0
|
| 35 |
+
34.5057 17.0422 35.0768 H 0 0 0 0 0
|
| 36 |
+
34.7380 15.2350 35.1445 H 0 0 0 0 0
|
| 37 |
+
36.7562 16.5416 36.7606 H 0 0 0 0 0
|
| 38 |
+
38.2793 16.5223 34.8447 H 0 0 0 0 0
|
| 39 |
+
36.9639 17.0909 32.7357 H 0 0 0 0 0
|
| 40 |
+
35.7084 15.9091 33.3185 H 0 0 0 0 0
|
| 41 |
+
38.4910 14.8739 32.9071 H 0 0 0 0 0
|
| 42 |
+
37.4972 13.5308 31.1377 H 0 0 0 0 0
|
| 43 |
+
35.2248 15.5233 31.2831 H 0 0 0 0 0
|
| 44 |
+
34.8834 13.7756 31.5850 H 0 0 0 0 0
|
| 45 |
+
36.2604 14.6277 29.0144 H 0 0 0 0 0
|
| 46 |
+
34.4083 13.4719 27.9216 H 0 0 0 0 0
|
| 47 |
+
32.7358 13.8936 30.2336 H 0 0 0 0 0
|
| 48 |
+
33.5814 12.2938 30.4041 H 0 0 0 0 0
|
| 49 |
+
32.6497 12.2761 27.8214 H 0 0 0 0 0
|
| 50 |
+
31.3232 13.0770 28.7452 H 0 0 0 0 0
|
| 51 |
+
32.5636 10.6173 29.8735 H 0 0 0 0 0
|
| 52 |
+
31.4394 10.4538 28.4717 H 0 0 0 0 0
|
| 53 |
+
29.6275 11.1435 29.6784 H 0 0 0 0 0
|
| 54 |
+
30.6127 12.1485 30.7887 H 0 0 0 0 0
|
| 55 |
+
30.4849 9.1216 30.7574 H 0 0 0 0 0
|
| 56 |
+
31.4636 10.1200 31.8604 H 0 0 0 0 0
|
| 57 |
+
29.6859 10.1905 31.9365 H 0 0 0 0 0
|
| 58 |
+
28.9290 11.8145 36.5192 H 0 0 0 0 0
|
| 59 |
+
1 2 1 0 0 0
|
| 60 |
+
1 21 1 0 0 0
|
| 61 |
+
1 22 2 0 0 0
|
| 62 |
+
2 3 1 0 0 0
|
| 63 |
+
3 4 1 0 0 0
|
| 64 |
+
4 5 1 0 0 0
|
| 65 |
+
5 6 2 0 0 0
|
| 66 |
+
6 7 1 0 0 0
|
| 67 |
+
7 8 1 0 0 0
|
| 68 |
+
8 9 2 0 0 0
|
| 69 |
+
9 10 1 0 0 0
|
| 70 |
+
10 11 1 0 0 0
|
| 71 |
+
11 12 2 0 0 0
|
| 72 |
+
12 13 1 0 0 0
|
| 73 |
+
13 14 1 0 0 0
|
| 74 |
+
14 15 2 0 0 0
|
| 75 |
+
15 16 1 0 0 0
|
| 76 |
+
16 17 1 0 0 0
|
| 77 |
+
17 18 1 0 0 0
|
| 78 |
+
18 19 1 0 0 0
|
| 79 |
+
19 20 1 0 0 0
|
| 80 |
+
2 23 1 0 0 0
|
| 81 |
+
2 24 1 0 0 0
|
| 82 |
+
3 25 1 0 0 0
|
| 83 |
+
3 26 1 0 0 0
|
| 84 |
+
4 27 1 0 0 0
|
| 85 |
+
4 28 1 0 0 0
|
| 86 |
+
5 29 1 0 0 0
|
| 87 |
+
6 30 1 0 0 0
|
| 88 |
+
7 31 1 0 0 0
|
| 89 |
+
7 32 1 0 0 0
|
| 90 |
+
8 33 1 0 0 0
|
| 91 |
+
9 34 1 0 0 0
|
| 92 |
+
10 35 1 0 0 0
|
| 93 |
+
10 36 1 0 0 0
|
| 94 |
+
11 37 1 0 0 0
|
| 95 |
+
12 38 1 0 0 0
|
| 96 |
+
13 39 1 0 0 0
|
| 97 |
+
13 40 1 0 0 0
|
| 98 |
+
14 41 1 0 0 0
|
| 99 |
+
15 42 1 0 0 0
|
| 100 |
+
16 43 1 0 0 0
|
| 101 |
+
16 44 1 0 0 0
|
| 102 |
+
17 45 1 0 0 0
|
| 103 |
+
17 46 1 0 0 0
|
| 104 |
+
18 47 1 0 0 0
|
| 105 |
+
18 48 1 0 0 0
|
| 106 |
+
19 49 1 0 0 0
|
| 107 |
+
19 50 1 0 0 0
|
| 108 |
+
20 51 1 0 0 0
|
| 109 |
+
20 52 1 0 0 0
|
| 110 |
+
20 53 1 0 0 0
|
| 111 |
+
21 54 1 0 0 0
|
| 112 |
+
M END
|
| 113 |
+
$$$$
|
1gnj/1gnj_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gnj/1gnj_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hkm/1hkm_ligand.mol2
ADDED
|
@@ -0,0 +1,179 @@
|
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|
|
|
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|
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|
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|
|
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|
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|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
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|
|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hkm_ligand
|
| 7 |
+
80 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 0.9970 61.4230 -2.2450 C.3 1 NAA 0.1854
|
| 14 |
+
2 C2 -0.4980 61.6380 -2.5360 C.3 1 NAA 0.1210
|
| 15 |
+
3 C3 -1.2290 60.3050 -2.6830 C.3 1 NAA 0.1111
|
| 16 |
+
4 C4 -0.4830 59.3850 -3.6690 C.3 1 NAA 0.1116
|
| 17 |
+
5 C5 0.9700 59.2130 -3.2130 C.3 1 NAA 0.1130
|
| 18 |
+
6 C6 1.7170 58.2780 -4.1720 C.3 1 NAA 0.0730
|
| 19 |
+
7 C7 -1.2340 63.7460 -1.4990 C.2 1 NAA 0.1733
|
| 20 |
+
8 C8 -1.8510 64.3870 -0.2500 C.3 1 NAA 0.0257
|
| 21 |
+
9 N2 -1.0850 62.4200 -1.4390 N.am 1 NAA -0.2766
|
| 22 |
+
10 O3 -1.3140 59.6850 -1.4080 O.3 1 NAA -0.3867
|
| 23 |
+
11 O4 -1.1200 58.1040 -3.7350 O.3 1 NAA -0.3865
|
| 24 |
+
12 O5 1.6010 60.5190 -3.2100 O.3 1 NAA -0.3408
|
| 25 |
+
13 O6 3.0210 57.9890 -3.6520 O.3 1 NAA -0.3924
|
| 26 |
+
14 O7 -0.9290 64.4310 -2.4760 O.2 1 NAA -0.3974
|
| 27 |
+
15 C1 5.4840 63.7600 -0.9810 C.3 1 NAA 0.1853
|
| 28 |
+
16 C2 5.2580 62.2630 -1.2560 C.3 1 NAA 0.1210
|
| 29 |
+
17 C3 4.0070 62.0410 -2.1310 C.3 1 NAA 0.1114
|
| 30 |
+
18 C4 2.7910 62.7900 -1.5310 C.3 1 NAA 0.1181
|
| 31 |
+
19 C5 3.1600 64.2630 -1.3560 C.3 1 NAA 0.1134
|
| 32 |
+
20 C6 1.9670 65.0290 -0.7860 C.3 1 NAA 0.0730
|
| 33 |
+
21 C7 7.3140 60.9160 -1.3110 C.2 1 NAA 0.1733
|
| 34 |
+
22 C8 8.5520 60.4170 -2.0540 C.3 1 NAA 0.0257
|
| 35 |
+
23 N2 6.4520 61.7270 -1.9380 N.am 1 NAA -0.2766
|
| 36 |
+
24 O3 4.2560 62.5040 -3.4610 O.3 1 NAA -0.3867
|
| 37 |
+
25 O4 1.6240 62.6980 -2.3520 O.3 1 NAA -0.3404
|
| 38 |
+
26 O5 4.2860 64.3590 -0.4310 O.3 1 NAA -0.3408
|
| 39 |
+
27 O6 2.3290 66.3970 -0.6230 O.3 1 NAA -0.3924
|
| 40 |
+
28 O7 7.1320 60.5830 -0.1380 O.2 1 NAA -0.3974
|
| 41 |
+
29 C1 8.7940 66.6060 1.2020 C.3 1 ALI 0.1121
|
| 42 |
+
30 C2 7.4200 67.3200 1.1560 C.3 1 ALI 0.0617
|
| 43 |
+
31 C3 6.3880 66.2290 0.8630 C.3 1 ALI 0.0935
|
| 44 |
+
32 C4 7.1310 65.1950 0.0180 C.3 1 ALI 0.0961
|
| 45 |
+
33 C5 8.4580 65.1770 0.7670 C.3 1 ALI 0.0440
|
| 46 |
+
34 C6 9.5920 64.5070 -0.0160 C.3 1 ALI 0.0523
|
| 47 |
+
35 C7 8.2880 67.4100 3.2590 C.2 1 ALI 0.2344
|
| 48 |
+
36 C8 9.4440 67.3110 5.2600 C.2 1 ALI 0.0178
|
| 49 |
+
37 N2 7.2880 67.8280 2.5110 N.2 1 ALI -0.3234
|
| 50 |
+
38 N7 8.4220 67.7550 4.5450 N.2 1 ALI -0.2096
|
| 51 |
+
39 O3 5.3080 66.7820 0.1060 O.3 1 ALI -0.3884
|
| 52 |
+
40 O4 6.5510 63.8720 -0.0350 O.3 1 ALI -0.3427
|
| 53 |
+
41 O6 9.8250 65.2140 -1.2280 O.3 1 ALI -0.3945
|
| 54 |
+
42 O7 9.1870 66.6130 2.6140 O.3 1 ALI -0.2639
|
| 55 |
+
43 H1 1.1260 61.0163 -1.2311 H 1 NAA 0.0935
|
| 56 |
+
44 H2 -0.6013 62.2010 -3.4753 H 1 NAA 0.0633
|
| 57 |
+
45 H3 -2.2438 60.4897 -3.0652 H 1 NAA 0.0645
|
| 58 |
+
46 H4 -0.4964 59.8443 -4.6684 H 1 NAA 0.0647
|
| 59 |
+
47 H5 0.9918 58.7878 -2.1988 H 1 NAA 0.0647
|
| 60 |
+
48 H6 1.8151 58.7645 -5.1537 H 1 NAA 0.0584
|
| 61 |
+
49 H7 1.1520 57.3407 -4.2821 H 1 NAA 0.0584
|
| 62 |
+
50 H8 -1.9313 65.4741 -0.3974 H 1 NAA 0.0467
|
| 63 |
+
51 H9 -1.2120 64.1814 0.6214 H 1 NAA 0.0467
|
| 64 |
+
52 H10 -2.8523 63.9654 -0.0781 H 1 NAA 0.0467
|
| 65 |
+
53 H11 -1.3849 61.9402 -0.6145 H 1 NAA 0.1857
|
| 66 |
+
54 H12 -1.7852 58.8639 -1.4872 H 1 NAA 0.2100
|
| 67 |
+
55 H13 -2.0203 58.2135 -4.0178 H 1 NAA 0.2100
|
| 68 |
+
56 H14 3.5096 58.7982 -3.5576 H 1 NAA 0.2095
|
| 69 |
+
57 H15 5.7545 64.2738 -1.9153 H 1 NAA 0.0935
|
| 70 |
+
58 H16 5.1191 61.7383 -0.2992 H 1 NAA 0.0633
|
| 71 |
+
59 H17 3.7815 60.9649 -2.1634 H 1 NAA 0.0645
|
| 72 |
+
60 H18 2.5613 62.3532 -0.5479 H 1 NAA 0.0650
|
| 73 |
+
61 H19 3.4416 64.6921 -2.3289 H 1 NAA 0.0647
|
| 74 |
+
62 H20 1.6869 64.6031 0.1887 H 1 NAA 0.0584
|
| 75 |
+
63 H21 1.1152 64.9529 -1.4779 H 1 NAA 0.0584
|
| 76 |
+
64 H22 9.1411 59.7674 -1.3900 H 1 NAA 0.0467
|
| 77 |
+
65 H23 9.1647 61.2763 -2.3642 H 1 NAA 0.0467
|
| 78 |
+
66 H24 8.2417 59.8480 -2.9428 H 1 NAA 0.0467
|
| 79 |
+
67 H25 6.6216 61.9754 -2.8917 H 1 NAA 0.1857
|
| 80 |
+
68 H26 3.4906 62.3422 -3.9999 H 1 NAA 0.2100
|
| 81 |
+
69 H27 1.5908 66.8787 -0.2687 H 1 NAA 0.2095
|
| 82 |
+
70 H28 9.5531 67.0751 0.5588 H 1 NAA 0.0682
|
| 83 |
+
71 H29 7.3747 68.1248 0.4075 H 1 NAA 0.0429
|
| 84 |
+
72 H30 6.0094 65.7815 1.7938 H 1 NAA 0.0628
|
| 85 |
+
73 H31 7.2529 65.5581 -1.0131 H 1 NAA 0.0627
|
| 86 |
+
74 H32 8.3123 64.5798 1.6792 H 1 NAA 0.0379
|
| 87 |
+
75 H33 9.3121 63.4686 -0.2472 H 1 NAA 0.0562
|
| 88 |
+
76 H34 10.5086 64.5130 0.5920 H 1 NAA 0.0562
|
| 89 |
+
77 H35 9.5427 67.5985 6.3057 H 1 NAA 0.1241
|
| 90 |
+
78 H36 10.1860 66.6583 4.8024 H 1 NAA 0.1241
|
| 91 |
+
79 H37 4.7090 66.0878 -0.1426 H 1 NAA 0.2099
|
| 92 |
+
80 H38 10.5287 64.7937 -1.7082 H 1 NAA 0.2094
|
| 93 |
+
@<TRIPOS>BOND
|
| 94 |
+
1 1 2 1
|
| 95 |
+
2 1 12 1
|
| 96 |
+
3 25 1 1
|
| 97 |
+
4 2 3 1
|
| 98 |
+
5 2 9 1
|
| 99 |
+
6 3 4 1
|
| 100 |
+
7 3 10 1
|
| 101 |
+
8 5 4 1
|
| 102 |
+
9 4 11 1
|
| 103 |
+
10 5 6 1
|
| 104 |
+
11 12 5 1
|
| 105 |
+
12 6 13 1
|
| 106 |
+
13 7 8 1
|
| 107 |
+
14 9 7 am
|
| 108 |
+
15 7 14 2
|
| 109 |
+
16 15 16 1
|
| 110 |
+
17 15 26 1
|
| 111 |
+
18 40 15 1
|
| 112 |
+
19 16 17 1
|
| 113 |
+
20 16 23 1
|
| 114 |
+
21 17 18 1
|
| 115 |
+
22 17 24 1
|
| 116 |
+
23 19 18 1
|
| 117 |
+
24 18 25 1
|
| 118 |
+
25 19 20 1
|
| 119 |
+
26 26 19 1
|
| 120 |
+
27 20 27 1
|
| 121 |
+
28 21 22 1
|
| 122 |
+
29 23 21 am
|
| 123 |
+
30 21 28 2
|
| 124 |
+
31 29 30 1
|
| 125 |
+
32 33 29 1
|
| 126 |
+
33 29 42 1
|
| 127 |
+
34 31 30 1
|
| 128 |
+
35 30 37 1
|
| 129 |
+
36 32 31 1
|
| 130 |
+
37 31 39 1
|
| 131 |
+
38 32 33 1
|
| 132 |
+
39 32 40 1
|
| 133 |
+
40 33 34 1
|
| 134 |
+
41 34 41 1
|
| 135 |
+
42 37 35 2
|
| 136 |
+
43 35 38 1
|
| 137 |
+
44 35 42 1
|
| 138 |
+
45 38 36 2
|
| 139 |
+
46 1 43 1
|
| 140 |
+
47 2 44 1
|
| 141 |
+
48 3 45 1
|
| 142 |
+
49 4 46 1
|
| 143 |
+
50 5 47 1
|
| 144 |
+
51 6 48 1
|
| 145 |
+
52 6 49 1
|
| 146 |
+
53 8 50 1
|
| 147 |
+
54 8 51 1
|
| 148 |
+
55 8 52 1
|
| 149 |
+
56 9 53 1
|
| 150 |
+
57 10 54 1
|
| 151 |
+
58 11 55 1
|
| 152 |
+
59 13 56 1
|
| 153 |
+
60 15 57 1
|
| 154 |
+
61 16 58 1
|
| 155 |
+
62 17 59 1
|
| 156 |
+
63 18 60 1
|
| 157 |
+
64 19 61 1
|
| 158 |
+
65 20 62 1
|
| 159 |
+
66 20 63 1
|
| 160 |
+
67 22 64 1
|
| 161 |
+
68 22 65 1
|
| 162 |
+
69 22 66 1
|
| 163 |
+
70 23 67 1
|
| 164 |
+
71 24 68 1
|
| 165 |
+
72 27 69 1
|
| 166 |
+
73 29 70 1
|
| 167 |
+
74 30 71 1
|
| 168 |
+
75 31 72 1
|
| 169 |
+
76 32 73 1
|
| 170 |
+
77 33 74 1
|
| 171 |
+
78 34 75 1
|
| 172 |
+
79 34 76 1
|
| 173 |
+
80 36 77 1
|
| 174 |
+
81 36 78 1
|
| 175 |
+
82 39 79 1
|
| 176 |
+
83 41 80 1
|
| 177 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 178 |
+
1 NAA 1
|
| 179 |
+
|
1hkm/1hkm_ligand.sdf
ADDED
|
@@ -0,0 +1,169 @@
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hkm_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 83 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.9970 61.4230 -2.2450 C 0 0 0 0 0
|
| 6 |
+
-0.4980 61.6380 -2.5360 C 0 0 0 0 0
|
| 7 |
+
-1.2290 60.3050 -2.6830 C 0 0 0 0 0
|
| 8 |
+
-0.4830 59.3850 -3.6690 C 0 0 0 0 0
|
| 9 |
+
0.9700 59.2130 -3.2130 C 0 0 0 0 0
|
| 10 |
+
1.7170 58.2780 -4.1720 C 0 0 0 0 0
|
| 11 |
+
-1.2340 63.7460 -1.4990 C 0 0 0 0 0
|
| 12 |
+
-1.8510 64.3870 -0.2500 C 0 0 0 0 0
|
| 13 |
+
-1.0850 62.4200 -1.4390 N 0 0 0 0 0
|
| 14 |
+
-1.3140 59.6850 -1.4080 O 0 0 0 0 0
|
| 15 |
+
-1.1200 58.1040 -3.7350 O 0 0 0 0 0
|
| 16 |
+
1.6010 60.5190 -3.2100 O 0 0 0 0 0
|
| 17 |
+
3.0210 57.9890 -3.6520 O 0 0 0 0 0
|
| 18 |
+
-0.9290 64.4310 -2.4760 O 0 0 0 0 0
|
| 19 |
+
5.4840 63.7600 -0.9810 C 0 0 0 0 0
|
| 20 |
+
5.2580 62.2630 -1.2560 C 0 0 0 0 0
|
| 21 |
+
4.0070 62.0410 -2.1310 C 0 0 0 0 0
|
| 22 |
+
2.7910 62.7900 -1.5310 C 0 0 0 0 0
|
| 23 |
+
3.1600 64.2630 -1.3560 C 0 0 0 0 0
|
| 24 |
+
1.9670 65.0290 -0.7860 C 0 0 0 0 0
|
| 25 |
+
7.3140 60.9160 -1.3110 C 0 0 0 0 0
|
| 26 |
+
8.5520 60.4170 -2.0540 C 0 0 0 0 0
|
| 27 |
+
6.4520 61.7270 -1.9380 N 0 0 0 0 0
|
| 28 |
+
4.2560 62.5040 -3.4610 O 0 0 0 0 0
|
| 29 |
+
1.6240 62.6980 -2.3520 O 0 0 0 0 0
|
| 30 |
+
4.2860 64.3590 -0.4310 O 0 0 0 0 0
|
| 31 |
+
2.3290 66.3970 -0.6230 O 0 0 0 0 0
|
| 32 |
+
7.1320 60.5830 -0.1380 O 0 0 0 0 0
|
| 33 |
+
8.7940 66.6060 1.2020 C 0 0 0 0 0
|
| 34 |
+
7.4200 67.3200 1.1560 C 0 0 0 0 0
|
| 35 |
+
6.3880 66.2290 0.8630 C 0 0 0 0 0
|
| 36 |
+
7.1310 65.1950 0.0180 C 0 0 0 0 0
|
| 37 |
+
8.4580 65.1770 0.7670 C 0 0 0 0 0
|
| 38 |
+
9.5920 64.5070 -0.0160 C 0 0 0 0 0
|
| 39 |
+
8.2880 67.4100 3.2590 C 0 0 0 0 0
|
| 40 |
+
9.4440 67.3110 5.2600 C 0 0 0 0 0
|
| 41 |
+
7.2880 67.8280 2.5110 N 0 0 0 0 0
|
| 42 |
+
8.4220 67.7550 4.5450 N 0 0 0 0 0
|
| 43 |
+
5.3080 66.7820 0.1060 O 0 0 0 0 0
|
| 44 |
+
6.5510 63.8720 -0.0350 O 0 0 0 0 0
|
| 45 |
+
9.8250 65.2140 -1.2280 O 0 0 0 0 0
|
| 46 |
+
9.1870 66.6130 2.6140 O 0 0 0 0 0
|
| 47 |
+
1.1211 60.9830 -1.2555 H 0 0 0 0 0
|
| 48 |
+
-0.6033 62.1768 -3.4776 H 0 0 0 0 0
|
| 49 |
+
-2.2301 60.4832 -3.0757 H 0 0 0 0 0
|
| 50 |
+
-0.5044 59.8402 -4.6592 H 0 0 0 0 0
|
| 51 |
+
0.9981 58.7762 -2.2148 H 0 0 0 0 0
|
| 52 |
+
1.8159 58.7626 -5.1433 H 0 0 0 0 0
|
| 53 |
+
1.1574 57.3486 -4.2777 H 0 0 0 0 0
|
| 54 |
+
-1.1580 65.1219 0.1597 H 0 0 0 0 0
|
| 55 |
+
-2.7860 64.8781 -0.5194 H 0 0 0 0 0
|
| 56 |
+
-2.0459 63.6150 0.4944 H 0 0 0 0 0
|
| 57 |
+
-1.3909 61.9306 -0.5980 H 0 0 0 0 0
|
| 58 |
+
-1.7799 60.2654 -0.8016 H 0 0 0 0 0
|
| 59 |
+
-2.0298 58.2146 -4.0208 H 0 0 0 0 0
|
| 60 |
+
3.4829 57.4037 -4.2567 H 0 0 0 0 0
|
| 61 |
+
5.7295 64.2772 -1.9086 H 0 0 0 0 0
|
| 62 |
+
5.0968 61.7452 -0.3105 H 0 0 0 0 0
|
| 63 |
+
3.7827 60.9747 -2.1585 H 0 0 0 0 0
|
| 64 |
+
2.5540 62.3212 -0.5759 H 0 0 0 0 0
|
| 65 |
+
3.4316 64.6919 -2.3206 H 0 0 0 0 0
|
| 66 |
+
1.6854 64.6060 0.1783 H 0 0 0 0 0
|
| 67 |
+
1.1206 64.9516 -1.4684 H 0 0 0 0 0
|
| 68 |
+
9.4478 60.7597 -1.5361 H 0 0 0 0 0
|
| 69 |
+
8.5421 59.3274 -2.0832 H 0 0 0 0 0
|
| 70 |
+
8.5464 60.8090 -3.0710 H 0 0 0 0 0
|
| 71 |
+
6.6250 61.9804 -2.9108 H 0 0 0 0 0
|
| 72 |
+
3.4739 62.3628 -3.9995 H 0 0 0 0 0
|
| 73 |
+
1.5830 66.8838 -0.2650 H 0 0 0 0 0
|
| 74 |
+
9.5824 67.0458 0.5911 H 0 0 0 0 0
|
| 75 |
+
7.3032 68.1116 0.4159 H 0 0 0 0 0
|
| 76 |
+
5.9735 65.7965 1.7736 H 0 0 0 0 0
|
| 77 |
+
7.1485 65.4578 -1.0397 H 0 0 0 0 0
|
| 78 |
+
8.3486 64.5509 1.6525 H 0 0 0 0 0
|
| 79 |
+
9.3119 63.4792 -0.2468 H 0 0 0 0 0
|
| 80 |
+
10.5002 64.5164 0.5866 H 0 0 0 0 0
|
| 81 |
+
10.1867 66.6577 4.8020 H 0 0 0 0 0
|
| 82 |
+
9.5427 67.5987 6.3067 H 0 0 0 0 0
|
| 83 |
+
4.6621 66.0956 -0.0764 H 0 0 0 0 0
|
| 84 |
+
10.5361 64.7892 -1.7133 H 0 0 0 0 0
|
| 85 |
+
1 2 1 0 0 0
|
| 86 |
+
1 12 1 0 0 0
|
| 87 |
+
25 1 1 0 0 0
|
| 88 |
+
2 3 1 0 0 0
|
| 89 |
+
2 9 1 0 0 0
|
| 90 |
+
3 4 1 0 0 0
|
| 91 |
+
3 10 1 0 0 0
|
| 92 |
+
5 4 1 0 0 0
|
| 93 |
+
4 11 1 0 0 0
|
| 94 |
+
5 6 1 0 0 0
|
| 95 |
+
12 5 1 0 0 0
|
| 96 |
+
6 13 1 0 0 0
|
| 97 |
+
7 8 1 0 0 0
|
| 98 |
+
9 7 1 0 0 0
|
| 99 |
+
7 14 2 0 0 0
|
| 100 |
+
15 16 1 0 0 0
|
| 101 |
+
15 26 1 0 0 0
|
| 102 |
+
40 15 1 0 0 0
|
| 103 |
+
16 17 1 0 0 0
|
| 104 |
+
16 23 1 0 0 0
|
| 105 |
+
17 18 1 0 0 0
|
| 106 |
+
17 24 1 0 0 0
|
| 107 |
+
19 18 1 0 0 0
|
| 108 |
+
18 25 1 0 0 0
|
| 109 |
+
19 20 1 0 0 0
|
| 110 |
+
26 19 1 0 0 0
|
| 111 |
+
20 27 1 0 0 0
|
| 112 |
+
21 22 1 0 0 0
|
| 113 |
+
23 21 1 0 0 0
|
| 114 |
+
21 28 2 0 0 0
|
| 115 |
+
29 30 1 0 0 0
|
| 116 |
+
33 29 1 0 0 0
|
| 117 |
+
29 42 1 0 0 0
|
| 118 |
+
31 30 1 0 0 0
|
| 119 |
+
30 37 1 0 0 0
|
| 120 |
+
32 31 1 0 0 0
|
| 121 |
+
31 39 1 0 0 0
|
| 122 |
+
32 33 1 0 0 0
|
| 123 |
+
32 40 1 0 0 0
|
| 124 |
+
33 34 1 0 0 0
|
| 125 |
+
34 41 1 0 0 0
|
| 126 |
+
37 35 2 0 0 0
|
| 127 |
+
35 38 1 0 0 0
|
| 128 |
+
35 42 1 0 0 0
|
| 129 |
+
38 36 2 0 0 0
|
| 130 |
+
1 43 1 0 0 0
|
| 131 |
+
2 44 1 0 0 0
|
| 132 |
+
3 45 1 0 0 0
|
| 133 |
+
4 46 1 0 0 0
|
| 134 |
+
5 47 1 0 0 0
|
| 135 |
+
6 48 1 0 0 0
|
| 136 |
+
6 49 1 0 0 0
|
| 137 |
+
8 50 1 0 0 0
|
| 138 |
+
8 51 1 0 0 0
|
| 139 |
+
8 52 1 0 0 0
|
| 140 |
+
9 53 1 0 0 0
|
| 141 |
+
10 54 1 0 0 0
|
| 142 |
+
11 55 1 0 0 0
|
| 143 |
+
13 56 1 0 0 0
|
| 144 |
+
15 57 1 0 0 0
|
| 145 |
+
16 58 1 0 0 0
|
| 146 |
+
17 59 1 0 0 0
|
| 147 |
+
18 60 1 0 0 0
|
| 148 |
+
19 61 1 0 0 0
|
| 149 |
+
20 62 1 0 0 0
|
| 150 |
+
20 63 1 0 0 0
|
| 151 |
+
22 64 1 0 0 0
|
| 152 |
+
22 65 1 0 0 0
|
| 153 |
+
22 66 1 0 0 0
|
| 154 |
+
23 67 1 0 0 0
|
| 155 |
+
24 68 1 0 0 0
|
| 156 |
+
27 69 1 0 0 0
|
| 157 |
+
29 70 1 0 0 0
|
| 158 |
+
30 71 1 0 0 0
|
| 159 |
+
31 72 1 0 0 0
|
| 160 |
+
32 73 1 0 0 0
|
| 161 |
+
33 74 1 0 0 0
|
| 162 |
+
34 75 1 0 0 0
|
| 163 |
+
34 76 1 0 0 0
|
| 164 |
+
36 77 1 0 0 0
|
| 165 |
+
36 78 1 0 0 0
|
| 166 |
+
39 79 1 0 0 0
|
| 167 |
+
41 80 1 0 0 0
|
| 168 |
+
M END
|
| 169 |
+
$$$$
|
1hkm/1hkm_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hkm/1hkm_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jwu/1jwu_ligand.mol2
ADDED
|
@@ -0,0 +1,471 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jwu_ligand
|
| 7 |
+
227 228 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -17.3870 36.9230 20.5290 N.4 1 PRO 0.2461
|
| 14 |
+
2 CA -17.9130 38.2840 20.2530 C.3 1 PRO 0.0670
|
| 15 |
+
3 C -18.5060 38.3410 18.8490 C.2 1 PRO 0.2268
|
| 16 |
+
4 O -17.9520 37.7670 17.9080 O.2 1 PRO -0.3907
|
| 17 |
+
5 CB -16.7470 39.2570 20.3810 C.3 1 PRO 0.0127
|
| 18 |
+
6 CG -15.7660 38.4510 21.2420 C.3 1 PRO -0.0053
|
| 19 |
+
7 CD -15.9390 36.9980 20.7830 C.3 1 PRO -0.0313
|
| 20 |
+
8 N -19.6220 39.0500 18.7110 N.am 1 LYS -0.2610
|
| 21 |
+
9 CA -20.2900 39.1490 17.4280 C.3 1 LYS 0.1311
|
| 22 |
+
10 C -20.2410 40.5370 16.7920 C.2 1 LYS 0.2040
|
| 23 |
+
11 O -20.5230 41.5430 17.4350 O.2 1 LYS -0.3944
|
| 24 |
+
12 CB -21.7460 38.6830 17.5630 C.3 1 LYS -0.0122
|
| 25 |
+
13 CG -22.4000 38.3570 16.2240 C.3 1 LYS -0.0440
|
| 26 |
+
14 CD -23.5590 37.3730 16.3540 C.3 1 LYS -0.0124
|
| 27 |
+
15 CE -23.8250 36.6860 15.0100 C.3 1 LYS -0.0354
|
| 28 |
+
16 NZ -24.8560 35.6060 15.0740 N.4 1 LYS 0.2185
|
| 29 |
+
17 N -19.8550 40.5700 15.5200 N.am 1 TYR -0.2621
|
| 30 |
+
18 CA -19.7850 41.8060 14.7510 C.3 1 TYR 0.1390
|
| 31 |
+
19 C -21.2170 42.2510 14.4910 C.2 1 TYR 0.2057
|
| 32 |
+
20 O -22.0790 41.4240 14.2080 O.2 1 TYR -0.3942
|
| 33 |
+
21 CB -19.0970 41.5620 13.4020 C.3 1 TYR 0.0163
|
| 34 |
+
22 CG -17.5890 41.6780 13.4170 C.ar 1 TYR -0.0493
|
| 35 |
+
23 CD1 -16.9620 42.9250 13.4830 C.ar 1 TYR -0.0685
|
| 36 |
+
24 CD2 -16.7850 40.5410 13.3470 C.ar 1 TYR -0.0685
|
| 37 |
+
25 CE1 -15.5710 43.0340 13.4740 C.ar 1 TYR -0.0398
|
| 38 |
+
26 CE2 -15.3940 40.6380 13.3430 C.ar 1 TYR -0.0398
|
| 39 |
+
27 CZ -14.7950 41.8830 13.4030 C.ar 1 TYR 0.0805
|
| 40 |
+
28 OH -13.4230 41.9700 13.3670 O.3 1 TYR -0.3376
|
| 41 |
+
29 N -21.4790 43.5450 14.5980 N.am 1 VAL -0.2633
|
| 42 |
+
30 CA -22.8200 44.0450 14.3280 C.3 1 VAL 0.1333
|
| 43 |
+
31 C -22.7840 44.9350 13.0970 C.2 1 VAL 0.2041
|
| 44 |
+
32 O -21.7980 45.6320 12.8610 O.2 1 VAL -0.3944
|
| 45 |
+
33 CB -23.3740 44.8470 15.5160 C.3 1 VAL -0.0063
|
| 46 |
+
34 CG1 -24.7170 45.4430 15.1530 C.3 1 VAL -0.0584
|
| 47 |
+
35 CG2 -23.5290 43.9340 16.7290 C.3 1 VAL -0.0584
|
| 48 |
+
36 N -23.8610 44.9100 12.3180 N.am 1 LYS -0.2637
|
| 49 |
+
37 CA -23.9490 45.7130 11.1010 C.3 1 LYS 0.1310
|
| 50 |
+
38 C -24.8700 46.9180 11.2280 C.2 1 LYS 0.2039
|
| 51 |
+
39 O -25.7830 46.9390 12.0540 O.2 1 LYS -0.3944
|
| 52 |
+
40 CB -24.4850 44.8680 9.9390 C.3 1 LYS -0.0122
|
| 53 |
+
41 CG -26.0250 44.7200 9.9330 C.3 1 LYS -0.0440
|
| 54 |
+
42 CD -26.5120 44.0240 8.6710 C.3 1 LYS -0.0124
|
| 55 |
+
43 CE -28.0300 44.0570 8.5400 C.3 1 LYS -0.0354
|
| 56 |
+
44 NZ -28.7470 43.2800 9.5790 N.4 1 LYS 0.2185
|
| 57 |
+
45 N -24.6250 47.9170 10.3890 N.am 1 GLN -0.2636
|
| 58 |
+
46 CA -25.4810 49.0940 10.3310 C.3 1 GLN 0.1330
|
| 59 |
+
47 C -26.4960 48.7470 9.2380 C.2 1 GLN 0.2042
|
| 60 |
+
48 O -26.1180 48.2270 8.1830 O.2 1 GLN -0.3944
|
| 61 |
+
49 CB -24.6800 50.3310 9.9260 C.3 1 GLN 0.0045
|
| 62 |
+
50 CG -24.1270 51.1250 11.1010 C.3 1 GLN 0.0412
|
| 63 |
+
51 CD -25.2250 51.5340 12.0720 C.2 1 GLN 0.1737
|
| 64 |
+
52 OE1 -25.6930 50.7250 12.8720 O.2 1 GLN -0.3973
|
| 65 |
+
53 NE2 -25.6520 52.7870 11.9900 N.am 1 GLN -0.3009
|
| 66 |
+
54 N -27.7760 49.0050 9.4950 N.am 1 ASN -0.2616
|
| 67 |
+
55 CA -28.8190 48.6940 8.5250 C.3 1 ASN 0.1476
|
| 68 |
+
56 C -28.9060 49.7510 7.4330 C.2 1 ASN 0.2063
|
| 69 |
+
57 O -28.7360 50.9480 7.6890 O.2 1 ASN -0.3942
|
| 70 |
+
58 CB -30.1920 48.5730 9.2080 C.3 1 ASN 0.0773
|
| 71 |
+
59 CG -30.2170 47.5120 10.3000 C.2 1 ASN 0.1780
|
| 72 |
+
60 OD1 -29.5930 46.4570 10.1780 O.2 1 ASN -0.3970
|
| 73 |
+
61 ND2 -30.9600 47.7830 11.3690 N.am 1 ASN -0.3007
|
| 74 |
+
62 N -29.1780 49.2960 6.2150 N.am 1 THR -0.2612
|
| 75 |
+
63 CA -29.3080 50.1840 5.0720 C.3 1 THR 0.1565
|
| 76 |
+
64 C -30.7000 50.8270 5.0760 C.2 1 THR 0.2065
|
| 77 |
+
65 O -31.7240 50.1500 5.2030 O.2 1 THR -0.3943
|
| 78 |
+
66 CB -29.0730 49.4030 3.7440 C.3 1 THR 0.0924
|
| 79 |
+
67 OG1 -29.8030 48.1760 3.7700 O.3 1 THR -0.3874
|
| 80 |
+
68 CG2 -27.6160 49.0430 3.5810 C.3 1 THR -0.0346
|
| 81 |
+
69 N -30.7280 52.1450 4.9530 N.am 1 LEU -0.2636
|
| 82 |
+
70 CA -31.9830 52.8850 4.9400 C.3 1 LEU 0.1312
|
| 83 |
+
71 C -32.5560 52.9510 3.5290 C.2 1 LEU 0.2039
|
| 84 |
+
72 O -31.8090 52.9890 2.5520 O.2 1 LEU -0.3944
|
| 85 |
+
73 CB -31.7330 54.3040 5.4400 C.3 1 LEU -0.0101
|
| 86 |
+
74 CG -31.1220 54.3620 6.8360 C.3 1 LEU -0.0425
|
| 87 |
+
75 CD1 -30.5330 55.7320 7.0940 C.3 1 LEU -0.0625
|
| 88 |
+
76 CD2 -32.1920 54.0100 7.8530 C.3 1 LEU -0.0625
|
| 89 |
+
77 N -33.8780 52.9710 3.4270 N.am 1 LYS -0.2637
|
| 90 |
+
78 CA -34.5380 53.0610 2.1260 C.3 1 LYS 0.1310
|
| 91 |
+
79 C -34.4690 54.5290 1.6950 C.2 1 LYS 0.2039
|
| 92 |
+
80 O -34.6340 55.4260 2.5230 O.2 1 LYS -0.3944
|
| 93 |
+
81 CB -36.0020 52.6240 2.2460 C.3 1 LYS -0.0122
|
| 94 |
+
82 CG -36.2210 51.4740 3.2250 C.3 1 LYS -0.0440
|
| 95 |
+
83 CD -37.6990 51.1630 3.4420 C.3 1 LYS -0.0124
|
| 96 |
+
84 CE -38.3550 50.6390 2.1720 C.3 1 LYS -0.0354
|
| 97 |
+
85 NZ -39.7620 50.2070 2.4110 N.4 1 LYS 0.2185
|
| 98 |
+
86 N -34.2140 54.7750 0.4120 N.am 1 LEU -0.2637
|
| 99 |
+
87 CA -34.1270 56.1410 -0.0970 C.3 1 LEU 0.1312
|
| 100 |
+
88 C -35.4850 56.8210 -0.1280 C.2 1 LEU 0.2039
|
| 101 |
+
89 O -36.5160 56.1630 -0.0200 O.2 1 LEU -0.3944
|
| 102 |
+
90 CB -33.5420 56.1510 -1.5090 C.3 1 LEU -0.0101
|
| 103 |
+
91 CG -32.0860 55.7160 -1.6510 C.3 1 LEU -0.0425
|
| 104 |
+
92 CD1 -31.6920 55.7780 -3.1140 C.3 1 LEU -0.0625
|
| 105 |
+
93 CD2 -31.1840 56.6280 -0.8250 C.3 1 LEU -0.0625
|
| 106 |
+
94 N -35.4800 58.1440 -0.2720 N.am 1 ALA -0.2640
|
| 107 |
+
95 CA -36.7250 58.9010 -0.3370 C.3 1 ALA 0.1282
|
| 108 |
+
96 C -37.4470 58.5580 -1.6330 C.2 1 ALA 0.2031
|
| 109 |
+
97 O -36.8410 58.5370 -2.7050 O.2 1 ALA -0.3944
|
| 110 |
+
98 CB -36.4420 60.3940 -0.2840 C.3 1 ALA -0.0244
|
| 111 |
+
99 N -38.7410 58.2850 -1.5280 N.am 1 THR -0.2670
|
| 112 |
+
100 CA -39.5450 57.9550 -2.7000 C.3 1 THR 0.1198
|
| 113 |
+
101 C -40.4380 59.1320 -3.0720 C.2 1 THR 0.0626
|
| 114 |
+
102 O -40.4350 59.5130 -4.2620 O.co2 1 THR -0.5665
|
| 115 |
+
103 CB -40.4310 56.7240 -2.4470 C.3 1 THR 0.0869
|
| 116 |
+
104 OG1 -39.6000 55.5730 -2.2550 O.3 1 THR -0.3880
|
| 117 |
+
105 CG2 -41.3610 56.4880 -3.6280 C.3 1 THR -0.0352
|
| 118 |
+
106 OXT -41.1310 59.6510 -2.1680 O.co2 1 THR -0.5665
|
| 119 |
+
107 H1 -17.5580 36.3290 19.7328 H 1 PRO 0.2035
|
| 120 |
+
108 H2 -17.8507 36.5415 21.3386 H 1 PRO 0.2035
|
| 121 |
+
109 H3 -18.6924 38.5392 20.9861 H 1 PRO 0.1099
|
| 122 |
+
110 H4 -17.0529 40.1861 20.8841 H 1 PRO 0.0347
|
| 123 |
+
111 H5 -16.3149 39.4972 19.3984 H 1 PRO 0.0347
|
| 124 |
+
112 H6 -16.0144 38.5519 22.3088 H 1 PRO 0.0320
|
| 125 |
+
113 H7 -14.7334 38.7900 21.0722 H 1 PRO 0.0320
|
| 126 |
+
114 H8 -15.3625 36.7975 19.8679 H 1 PRO 0.0814
|
| 127 |
+
115 H9 -15.6349 36.2922 21.5700 H 1 PRO 0.0814
|
| 128 |
+
116 H10 -20.0066 39.5222 19.5041 H 1 LYS 0.1884
|
| 129 |
+
117 H11 -19.7752 38.4611 16.7412 H 1 LYS 0.0800
|
| 130 |
+
118 H12 -22.3250 39.4819 18.0493 H 1 LYS 0.0312
|
| 131 |
+
119 H13 -21.7672 37.7803 18.1912 H 1 LYS 0.0312
|
| 132 |
+
120 H14 -21.6405 37.9191 15.5596 H 1 LYS 0.0269
|
| 133 |
+
121 H15 -22.7796 39.2901 15.7822 H 1 LYS 0.0269
|
| 134 |
+
122 H16 -24.4624 37.9156 16.6695 H 1 LYS 0.0317
|
| 135 |
+
123 H17 -23.3065 36.6120 17.1071 H 1 LYS 0.0317
|
| 136 |
+
124 H18 -22.8825 36.2440 14.6547 H 1 LYS 0.0813
|
| 137 |
+
125 H19 -24.1659 37.4478 14.2934 H 1 LYS 0.0813
|
| 138 |
+
126 H20 -24.9769 35.2023 14.1583 H 1 LYS 0.1994
|
| 139 |
+
127 H21 -25.7313 35.9952 15.3878 H 1 LYS 0.1994
|
| 140 |
+
128 H22 -24.5552 34.8921 15.7189 H 1 LYS 0.1994
|
| 141 |
+
129 H23 -19.6025 39.7119 15.0729 H 1 TYR 0.1885
|
| 142 |
+
130 H24 -19.2377 42.5745 15.3165 H 1 TYR 0.0821
|
| 143 |
+
131 H25 -19.4875 42.2972 12.6831 H 1 TYR 0.0453
|
| 144 |
+
132 H26 -19.3567 40.5472 13.0663 H 1 TYR 0.0453
|
| 145 |
+
133 H27 -17.5665 43.8229 13.5422 H 1 TYR 0.0530
|
| 146 |
+
134 H28 -17.2501 39.5632 13.2947 H 1 TYR 0.0530
|
| 147 |
+
135 H29 -15.0992 44.0088 13.5220 H 1 TYR 0.0525
|
| 148 |
+
136 H30 -14.7854 39.7423 13.2931 H 1 TYR 0.0525
|
| 149 |
+
137 H31 -13.1633 42.8825 13.4164 H 1 TYR 0.2458
|
| 150 |
+
138 H32 -20.7542 44.1802 14.8648 H 1 VAL 0.1883
|
| 151 |
+
139 H33 -23.4849 43.1897 14.1376 H 1 VAL 0.0802
|
| 152 |
+
140 H34 -22.6731 45.6585 15.7616 H 1 VAL 0.0343
|
| 153 |
+
141 H35 -25.1072 46.0153 16.0076 H 1 VAL 0.0234
|
| 154 |
+
142 H36 -25.4203 44.6357 14.9006 H 1 VAL 0.0234
|
| 155 |
+
143 H37 -24.5997 46.1112 14.2872 H 1 VAL 0.0234
|
| 156 |
+
144 H38 -22.5515 43.5024 16.9903 H 1 VAL 0.0234
|
| 157 |
+
145 H39 -24.2352 43.1249 16.4911 H 1 VAL 0.0234
|
| 158 |
+
146 H40 -23.9119 44.5165 17.5799 H 1 VAL 0.0234
|
| 159 |
+
147 H41 -24.6317 44.3257 12.5721 H 1 LYS 0.1883
|
| 160 |
+
148 H42 -22.9372 46.0681 10.8559 H 1 LYS 0.0800
|
| 161 |
+
149 H43 -24.0404 43.8641 10.0062 H 1 LYS 0.0312
|
| 162 |
+
150 H44 -24.1785 45.3423 8.9950 H 1 LYS 0.0312
|
| 163 |
+
151 H45 -26.4806 45.7196 9.9886 H 1 LYS 0.0269
|
| 164 |
+
152 H46 -26.3309 44.1284 10.8084 H 1 LYS 0.0269
|
| 165 |
+
153 H47 -26.1821 42.9749 8.6961 H 1 LYS 0.0317
|
| 166 |
+
154 H48 -26.0708 44.5264 7.7975 H 1 LYS 0.0317
|
| 167 |
+
155 H49 -28.3002 43.6476 7.5554 H 1 LYS 0.0813
|
| 168 |
+
156 H50 -28.3591 45.1046 8.6044 H 1 LYS 0.0813
|
| 169 |
+
157 H51 -29.7407 43.3505 9.4253 H 1 LYS 0.1994
|
| 170 |
+
158 H52 -28.5209 43.6481 10.4897 H 1 LYS 0.1994
|
| 171 |
+
159 H53 -28.4670 42.3130 9.5285 H 1 LYS 0.1994
|
| 172 |
+
160 H54 -23.8328 47.8601 9.7814 H 1 GLN 0.1883
|
| 173 |
+
161 H55 -25.9779 49.2705 11.2964 H 1 GLN 0.0801
|
| 174 |
+
162 H56 -25.3368 50.9917 9.3411 H 1 GLN 0.0337
|
| 175 |
+
163 H57 -23.8355 50.0062 9.3005 H 1 GLN 0.0337
|
| 176 |
+
164 H58 -23.6342 52.0309 10.7184 H 1 GLN 0.0504
|
| 177 |
+
165 H59 -23.3917 50.5054 11.6352 H 1 GLN 0.0504
|
| 178 |
+
166 H60 -26.3722 53.1110 12.6035 H 1 GLN 0.1814
|
| 179 |
+
167 H61 -25.2538 53.4078 11.3147 H 1 GLN 0.1814
|
| 180 |
+
168 H62 -28.0270 49.4198 10.3696 H 1 ASN 0.1885
|
| 181 |
+
169 H63 -28.5730 47.7290 8.0578 H 1 ASN 0.0826
|
| 182 |
+
170 H64 -30.9414 48.3111 8.4465 H 1 ASN 0.0551
|
| 183 |
+
171 H65 -30.4484 49.5443 9.6560 H 1 ASN 0.0551
|
| 184 |
+
172 H66 -31.0157 47.1242 12.1193 H 1 ASN 0.1814
|
| 185 |
+
173 H67 -31.4631 48.6456 11.4226 H 1 ASN 0.1814
|
| 186 |
+
174 H68 -29.2970 48.3123 6.0805 H 1 THR 0.1884
|
| 187 |
+
175 H69 -28.5504 50.9776 5.1517 H 1 THR 0.0826
|
| 188 |
+
176 H70 -29.4024 50.0210 2.8957 H 1 THR 0.0639
|
| 189 |
+
177 H71 -29.6562 47.7042 2.9585 H 1 THR 0.2101
|
| 190 |
+
178 H72 -27.4773 48.4937 2.6381 H 1 THR 0.0257
|
| 191 |
+
179 H73 -27.2979 48.4113 4.4235 H 1 THR 0.0257
|
| 192 |
+
180 H74 -27.0112 49.9616 3.5625 H 1 THR 0.0257
|
| 193 |
+
181 H75 -29.8663 52.6450 4.8669 H 1 LEU 0.1883
|
| 194 |
+
182 H76 -32.7051 52.3838 5.6013 H 1 LEU 0.0800
|
| 195 |
+
183 H77 -32.6933 54.8402 5.4585 H 1 LEU 0.0315
|
| 196 |
+
184 H78 -31.0475 54.8035 4.7396 H 1 LEU 0.0315
|
| 197 |
+
185 H79 -30.3139 53.6187 6.9036 H 1 LEU 0.0298
|
| 198 |
+
186 H80 -30.0964 55.7592 8.1033 H 1 LEU 0.0232
|
| 199 |
+
187 H81 -31.3244 56.4920 7.0163 H 1 LEU 0.0232
|
| 200 |
+
188 H82 -29.7500 55.9405 6.3501 H 1 LEU 0.0232
|
| 201 |
+
189 H83 -32.5936 53.0102 7.6315 H 1 LEU 0.0232
|
| 202 |
+
190 H84 -33.0037 54.7506 7.8025 H 1 LEU 0.0232
|
| 203 |
+
191 H85 -31.7542 54.0139 8.8621 H 1 LEU 0.0232
|
| 204 |
+
192 H86 -34.4344 52.9236 4.2566 H 1 LYS 0.1883
|
| 205 |
+
193 H87 -34.0215 52.4239 1.3931 H 1 LYS 0.0800
|
| 206 |
+
194 H88 -36.3519 52.3059 1.2529 H 1 LYS 0.0312
|
| 207 |
+
195 H89 -36.5951 53.4862 2.5850 H 1 LYS 0.0312
|
| 208 |
+
196 H90 -35.7719 51.7440 4.1922 H 1 LYS 0.0269
|
| 209 |
+
197 H91 -35.7261 50.5749 2.8291 H 1 LYS 0.0269
|
| 210 |
+
198 H92 -38.2146 52.0823 3.7566 H 1 LYS 0.0317
|
| 211 |
+
199 H93 -37.7914 50.4023 4.2312 H 1 LYS 0.0317
|
| 212 |
+
200 H94 -37.7771 49.7794 1.8017 H 1 LYS 0.0813
|
| 213 |
+
201 H95 -38.3517 51.4368 1.4147 H 1 LYS 0.0813
|
| 214 |
+
202 H96 -40.1602 49.8677 1.5494 H 1 LYS 0.1994
|
| 215 |
+
203 H97 -40.3017 50.9900 2.7452 H 1 LYS 0.1994
|
| 216 |
+
204 H98 -39.7752 49.4712 3.0999 H 1 LYS 0.1994
|
| 217 |
+
205 H99 -34.0792 54.0087 -0.2162 H 1 LEU 0.1883
|
| 218 |
+
206 H100 -33.4630 56.7139 0.5670 H 1 LEU 0.0800
|
| 219 |
+
207 H101 -33.6223 57.1776 -1.8958 H 1 LEU 0.0315
|
| 220 |
+
208 H102 -34.1529 55.4772 -2.1277 H 1 LEU 0.0315
|
| 221 |
+
209 H103 -31.9789 54.6825 -1.2899 H 1 LEU 0.0298
|
| 222 |
+
210 H104 -30.6431 55.4657 -3.2248 H 1 LEU 0.0232
|
| 223 |
+
211 H105 -31.8086 56.8081 -3.4818 H 1 LEU 0.0232
|
| 224 |
+
212 H106 -32.3384 55.1052 -3.6967 H 1 LEU 0.0232
|
| 225 |
+
213 H107 -31.4791 56.5747 0.2333 H 1 LEU 0.0232
|
| 226 |
+
214 H108 -31.2842 57.6637 -1.1818 H 1 LEU 0.0232
|
| 227 |
+
215 H109 -30.1384 56.3032 -0.9309 H 1 LEU 0.0232
|
| 228 |
+
216 H110 -34.6072 58.6277 -0.3368 H 1 ALA 0.1883
|
| 229 |
+
217 H111 -37.3607 58.6259 0.5175 H 1 ALA 0.0797
|
| 230 |
+
218 H112 -37.3904 60.9489 -0.3340 H 1 ALA 0.0277
|
| 231 |
+
219 H113 -35.8062 60.6772 -1.1358 H 1 ALA 0.0277
|
| 232 |
+
220 H114 -35.9248 60.6360 0.6561 H 1 ALA 0.0277
|
| 233 |
+
221 H115 -39.1743 58.3058 -0.6270 H 1 THR 0.1876
|
| 234 |
+
222 H116 -38.8676 57.7381 -3.5391 H 1 THR 0.0752
|
| 235 |
+
223 H117 -41.0335 56.8929 -1.5424 H 1 THR 0.0632
|
| 236 |
+
224 H118 -40.1464 54.8118 -2.0986 H 1 THR 0.2100
|
| 237 |
+
225 H119 -41.9869 55.6051 -3.4311 H 1 THR 0.0256
|
| 238 |
+
226 H120 -40.7644 56.3192 -4.5366 H 1 THR 0.0256
|
| 239 |
+
227 H121 -42.0041 57.3690 -3.7701 H 1 THR 0.0256
|
| 240 |
+
@<TRIPOS>BOND
|
| 241 |
+
1 1 2 1
|
| 242 |
+
2 1 7 1
|
| 243 |
+
3 2 3 1
|
| 244 |
+
4 2 5 1
|
| 245 |
+
5 3 4 2
|
| 246 |
+
6 3 8 am
|
| 247 |
+
7 5 6 1
|
| 248 |
+
8 6 7 1
|
| 249 |
+
9 8 9 1
|
| 250 |
+
10 9 10 1
|
| 251 |
+
11 9 12 1
|
| 252 |
+
12 10 11 2
|
| 253 |
+
13 10 17 am
|
| 254 |
+
14 12 13 1
|
| 255 |
+
15 13 14 1
|
| 256 |
+
16 14 15 1
|
| 257 |
+
17 15 16 1
|
| 258 |
+
18 17 18 1
|
| 259 |
+
19 18 19 1
|
| 260 |
+
20 18 21 1
|
| 261 |
+
21 19 20 2
|
| 262 |
+
22 19 29 am
|
| 263 |
+
23 21 22 1
|
| 264 |
+
24 22 23 ar
|
| 265 |
+
25 22 24 ar
|
| 266 |
+
26 23 25 ar
|
| 267 |
+
27 24 26 ar
|
| 268 |
+
28 25 27 ar
|
| 269 |
+
29 26 27 ar
|
| 270 |
+
30 27 28 1
|
| 271 |
+
31 29 30 1
|
| 272 |
+
32 30 31 1
|
| 273 |
+
33 30 33 1
|
| 274 |
+
34 31 32 2
|
| 275 |
+
35 31 36 am
|
| 276 |
+
36 33 34 1
|
| 277 |
+
37 33 35 1
|
| 278 |
+
38 36 37 1
|
| 279 |
+
39 37 38 1
|
| 280 |
+
40 37 40 1
|
| 281 |
+
41 38 39 2
|
| 282 |
+
42 38 45 am
|
| 283 |
+
43 40 41 1
|
| 284 |
+
44 41 42 1
|
| 285 |
+
45 42 43 1
|
| 286 |
+
46 43 44 1
|
| 287 |
+
47 45 46 1
|
| 288 |
+
48 46 47 1
|
| 289 |
+
49 46 49 1
|
| 290 |
+
50 47 48 2
|
| 291 |
+
51 47 54 am
|
| 292 |
+
52 49 50 1
|
| 293 |
+
53 50 51 1
|
| 294 |
+
54 51 52 2
|
| 295 |
+
55 51 53 am
|
| 296 |
+
56 54 55 1
|
| 297 |
+
57 55 56 1
|
| 298 |
+
58 55 58 1
|
| 299 |
+
59 56 57 2
|
| 300 |
+
60 56 62 am
|
| 301 |
+
61 58 59 1
|
| 302 |
+
62 59 60 2
|
| 303 |
+
63 59 61 am
|
| 304 |
+
64 62 63 1
|
| 305 |
+
65 63 64 1
|
| 306 |
+
66 63 66 1
|
| 307 |
+
67 64 65 2
|
| 308 |
+
68 64 69 am
|
| 309 |
+
69 66 67 1
|
| 310 |
+
70 66 68 1
|
| 311 |
+
71 69 70 1
|
| 312 |
+
72 70 71 1
|
| 313 |
+
73 70 73 1
|
| 314 |
+
74 71 72 2
|
| 315 |
+
75 71 77 am
|
| 316 |
+
76 73 74 1
|
| 317 |
+
77 74 75 1
|
| 318 |
+
78 74 76 1
|
| 319 |
+
79 77 78 1
|
| 320 |
+
80 78 79 1
|
| 321 |
+
81 78 81 1
|
| 322 |
+
82 79 80 2
|
| 323 |
+
83 79 86 am
|
| 324 |
+
84 81 82 1
|
| 325 |
+
85 82 83 1
|
| 326 |
+
86 83 84 1
|
| 327 |
+
87 84 85 1
|
| 328 |
+
88 86 87 1
|
| 329 |
+
89 87 88 1
|
| 330 |
+
90 87 90 1
|
| 331 |
+
91 88 89 2
|
| 332 |
+
92 88 94 am
|
| 333 |
+
93 90 91 1
|
| 334 |
+
94 91 92 1
|
| 335 |
+
95 91 93 1
|
| 336 |
+
96 94 95 1
|
| 337 |
+
97 95 96 1
|
| 338 |
+
98 95 98 1
|
| 339 |
+
99 96 97 2
|
| 340 |
+
100 96 99 am
|
| 341 |
+
101 99 100 1
|
| 342 |
+
102 100 101 1
|
| 343 |
+
103 100 103 1
|
| 344 |
+
104 101 102 ar
|
| 345 |
+
105 101 106 ar
|
| 346 |
+
106 103 104 1
|
| 347 |
+
107 103 105 1
|
| 348 |
+
108 1 107 1
|
| 349 |
+
109 1 108 1
|
| 350 |
+
110 2 109 1
|
| 351 |
+
111 5 110 1
|
| 352 |
+
112 5 111 1
|
| 353 |
+
113 6 112 1
|
| 354 |
+
114 6 113 1
|
| 355 |
+
115 7 114 1
|
| 356 |
+
116 7 115 1
|
| 357 |
+
117 8 116 1
|
| 358 |
+
118 9 117 1
|
| 359 |
+
119 12 118 1
|
| 360 |
+
120 12 119 1
|
| 361 |
+
121 13 120 1
|
| 362 |
+
122 13 121 1
|
| 363 |
+
123 14 122 1
|
| 364 |
+
124 14 123 1
|
| 365 |
+
125 15 124 1
|
| 366 |
+
126 15 125 1
|
| 367 |
+
127 16 126 1
|
| 368 |
+
128 16 127 1
|
| 369 |
+
129 16 128 1
|
| 370 |
+
130 17 129 1
|
| 371 |
+
131 18 130 1
|
| 372 |
+
132 21 131 1
|
| 373 |
+
133 21 132 1
|
| 374 |
+
134 23 133 1
|
| 375 |
+
135 24 134 1
|
| 376 |
+
136 25 135 1
|
| 377 |
+
137 26 136 1
|
| 378 |
+
138 28 137 1
|
| 379 |
+
139 29 138 1
|
| 380 |
+
140 30 139 1
|
| 381 |
+
141 33 140 1
|
| 382 |
+
142 34 141 1
|
| 383 |
+
143 34 142 1
|
| 384 |
+
144 34 143 1
|
| 385 |
+
145 35 144 1
|
| 386 |
+
146 35 145 1
|
| 387 |
+
147 35 146 1
|
| 388 |
+
148 36 147 1
|
| 389 |
+
149 37 148 1
|
| 390 |
+
150 40 149 1
|
| 391 |
+
151 40 150 1
|
| 392 |
+
152 41 151 1
|
| 393 |
+
153 41 152 1
|
| 394 |
+
154 42 153 1
|
| 395 |
+
155 42 154 1
|
| 396 |
+
156 43 155 1
|
| 397 |
+
157 43 156 1
|
| 398 |
+
158 44 157 1
|
| 399 |
+
159 44 158 1
|
| 400 |
+
160 44 159 1
|
| 401 |
+
161 45 160 1
|
| 402 |
+
162 46 161 1
|
| 403 |
+
163 49 162 1
|
| 404 |
+
164 49 163 1
|
| 405 |
+
165 50 164 1
|
| 406 |
+
166 50 165 1
|
| 407 |
+
167 53 166 1
|
| 408 |
+
168 53 167 1
|
| 409 |
+
169 54 168 1
|
| 410 |
+
170 55 169 1
|
| 411 |
+
171 58 170 1
|
| 412 |
+
172 58 171 1
|
| 413 |
+
173 61 172 1
|
| 414 |
+
174 61 173 1
|
| 415 |
+
175 62 174 1
|
| 416 |
+
176 63 175 1
|
| 417 |
+
177 66 176 1
|
| 418 |
+
178 67 177 1
|
| 419 |
+
179 68 178 1
|
| 420 |
+
180 68 179 1
|
| 421 |
+
181 68 180 1
|
| 422 |
+
182 69 181 1
|
| 423 |
+
183 70 182 1
|
| 424 |
+
184 73 183 1
|
| 425 |
+
185 73 184 1
|
| 426 |
+
186 74 185 1
|
| 427 |
+
187 75 186 1
|
| 428 |
+
188 75 187 1
|
| 429 |
+
189 75 188 1
|
| 430 |
+
190 76 189 1
|
| 431 |
+
191 76 190 1
|
| 432 |
+
192 76 191 1
|
| 433 |
+
193 77 192 1
|
| 434 |
+
194 78 193 1
|
| 435 |
+
195 81 194 1
|
| 436 |
+
196 81 195 1
|
| 437 |
+
197 82 196 1
|
| 438 |
+
198 82 197 1
|
| 439 |
+
199 83 198 1
|
| 440 |
+
200 83 199 1
|
| 441 |
+
201 84 200 1
|
| 442 |
+
202 84 201 1
|
| 443 |
+
203 85 202 1
|
| 444 |
+
204 85 203 1
|
| 445 |
+
205 85 204 1
|
| 446 |
+
206 86 205 1
|
| 447 |
+
207 87 206 1
|
| 448 |
+
208 90 207 1
|
| 449 |
+
209 90 208 1
|
| 450 |
+
210 91 209 1
|
| 451 |
+
211 92 210 1
|
| 452 |
+
212 92 211 1
|
| 453 |
+
213 92 212 1
|
| 454 |
+
214 93 213 1
|
| 455 |
+
215 93 214 1
|
| 456 |
+
216 93 215 1
|
| 457 |
+
217 94 216 1
|
| 458 |
+
218 95 217 1
|
| 459 |
+
219 98 218 1
|
| 460 |
+
220 98 219 1
|
| 461 |
+
221 98 220 1
|
| 462 |
+
222 99 221 1
|
| 463 |
+
223 100 222 1
|
| 464 |
+
224 103 223 1
|
| 465 |
+
225 104 224 1
|
| 466 |
+
226 105 225 1
|
| 467 |
+
227 105 226 1
|
| 468 |
+
228 105 227 1
|
| 469 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 470 |
+
1 PRO 1
|
| 471 |
+
|
1jwu/1jwu_ligand.sdf
ADDED
|
@@ -0,0 +1,463 @@
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 187 |
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| 188 |
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| 197 |
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| 198 |
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| 199 |
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| 200 |
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| 210 |
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| 230 |
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| 232 |
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| 233 |
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1 2 1 0 0 0
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| 240 |
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6 7 1 0 0 0
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| 241 |
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8 9 1 0 0 0
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| 242 |
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9 10 1 0 0 0
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| 243 |
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9 12 1 0 0 0
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| 244 |
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| 245 |
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|
| 246 |
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12 13 1 0 0 0
|
| 247 |
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13 14 1 0 0 0
|
| 248 |
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14 15 1 0 0 0
|
| 249 |
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15 16 1 0 0 0
|
| 250 |
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17 18 1 0 0 0
|
| 251 |
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18 19 1 0 0 0
|
| 252 |
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18 21 1 0 0 0
|
| 253 |
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19 20 2 0 0 0
|
| 254 |
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19 29 1 0 0 0
|
| 255 |
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21 22 1 0 0 0
|
| 256 |
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22 23 4 0 0 0
|
| 257 |
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22 24 4 0 0 0
|
| 258 |
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23 25 4 0 0 0
|
| 259 |
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24 26 4 0 0 0
|
| 260 |
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25 27 4 0 0 0
|
| 261 |
+
26 27 4 0 0 0
|
| 262 |
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27 28 1 0 0 0
|
| 263 |
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29 30 1 0 0 0
|
| 264 |
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30 31 1 0 0 0
|
| 265 |
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30 33 1 0 0 0
|
| 266 |
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31 32 2 0 0 0
|
| 267 |
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31 36 1 0 0 0
|
| 268 |
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33 34 1 0 0 0
|
| 269 |
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33 35 1 0 0 0
|
| 270 |
+
36 37 1 0 0 0
|
| 271 |
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37 38 1 0 0 0
|
| 272 |
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37 40 1 0 0 0
|
| 273 |
+
38 39 2 0 0 0
|
| 274 |
+
38 45 1 0 0 0
|
| 275 |
+
40 41 1 0 0 0
|
| 276 |
+
41 42 1 0 0 0
|
| 277 |
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42 43 1 0 0 0
|
| 278 |
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43 44 1 0 0 0
|
| 279 |
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45 46 1 0 0 0
|
| 280 |
+
46 47 1 0 0 0
|
| 281 |
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46 49 1 0 0 0
|
| 282 |
+
47 48 2 0 0 0
|
| 283 |
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47 54 1 0 0 0
|
| 284 |
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49 50 1 0 0 0
|
| 285 |
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50 51 1 0 0 0
|
| 286 |
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51 52 2 0 0 0
|
| 287 |
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51 53 1 0 0 0
|
| 288 |
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54 55 1 0 0 0
|
| 289 |
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55 56 1 0 0 0
|
| 290 |
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55 58 1 0 0 0
|
| 291 |
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56 57 2 0 0 0
|
| 292 |
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56 62 1 0 0 0
|
| 293 |
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58 59 1 0 0 0
|
| 294 |
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59 60 2 0 0 0
|
| 295 |
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59 61 1 0 0 0
|
| 296 |
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62 63 1 0 0 0
|
| 297 |
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63 64 1 0 0 0
|
| 298 |
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63 66 1 0 0 0
|
| 299 |
+
64 65 2 0 0 0
|
| 300 |
+
64 69 1 0 0 0
|
| 301 |
+
66 67 1 0 0 0
|
| 302 |
+
66 68 1 0 0 0
|
| 303 |
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69 70 1 0 0 0
|
| 304 |
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70 71 1 0 0 0
|
| 305 |
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70 73 1 0 0 0
|
| 306 |
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71 72 2 0 0 0
|
| 307 |
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71 77 1 0 0 0
|
| 308 |
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73 74 1 0 0 0
|
| 309 |
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74 75 1 0 0 0
|
| 310 |
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74 76 1 0 0 0
|
| 311 |
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77 78 1 0 0 0
|
| 312 |
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78 79 1 0 0 0
|
| 313 |
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78 81 1 0 0 0
|
| 314 |
+
79 80 2 0 0 0
|
| 315 |
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79 86 1 0 0 0
|
| 316 |
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81 82 1 0 0 0
|
| 317 |
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82 83 1 0 0 0
|
| 318 |
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|
| 319 |
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84 85 1 0 0 0
|
| 320 |
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86 87 1 0 0 0
|
| 321 |
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|
| 322 |
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| 323 |
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88 89 2 0 0 0
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| 324 |
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88 94 1 0 0 0
|
| 325 |
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90 91 1 0 0 0
|
| 326 |
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91 92 1 0 0 0
|
| 327 |
+
91 93 1 0 0 0
|
| 328 |
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94 95 1 0 0 0
|
| 329 |
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95 96 1 0 0 0
|
| 330 |
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95 98 1 0 0 0
|
| 331 |
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| 332 |
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96 99 1 0 0 0
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| 333 |
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99100 1 0 0 0
|
| 334 |
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100101 1 0 0 0
|
| 335 |
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100103 1 0 0 0
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| 336 |
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101102 2 0 0 0
|
| 337 |
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|
| 338 |
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103104 1 0 0 0
|
| 339 |
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103105 1 0 0 0
|
| 340 |
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1107 1 0 0 0
|
| 341 |
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1108 1 0 0 0
|
| 342 |
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2109 1 0 0 0
|
| 343 |
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5110 1 0 0 0
|
| 344 |
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|
| 345 |
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6112 1 0 0 0
|
| 346 |
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6113 1 0 0 0
|
| 347 |
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7114 1 0 0 0
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| 348 |
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| 349 |
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| 350 |
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| 351 |
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| 352 |
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|
| 353 |
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|
| 354 |
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| 355 |
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|
| 356 |
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| 357 |
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| 358 |
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|
| 359 |
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| 360 |
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| 361 |
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| 362 |
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| 365 |
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| 366 |
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|
| 367 |
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|
| 368 |
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| 369 |
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| 371 |
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|
| 372 |
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30139 1 0 0 0
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| 373 |
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33140 1 0 0 0
|
| 374 |
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34141 1 0 0 0
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| 375 |
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34142 1 0 0 0
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| 376 |
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| 377 |
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| 378 |
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| 379 |
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|
| 380 |
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|
| 381 |
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| 382 |
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| 383 |
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|
| 384 |
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|
| 385 |
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|
| 386 |
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|
| 387 |
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|
| 393 |
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|
| 394 |
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|
| 395 |
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|
| 396 |
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49163 1 0 0 0
|
| 397 |
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50164 1 0 0 0
|
| 398 |
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50165 1 0 0 0
|
| 399 |
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53166 1 0 0 0
|
| 400 |
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53167 1 0 0 0
|
| 401 |
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54168 1 0 0 0
|
| 402 |
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55169 1 0 0 0
|
| 403 |
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58170 1 0 0 0
|
| 404 |
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58171 1 0 0 0
|
| 405 |
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61172 1 0 0 0
|
| 406 |
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61173 1 0 0 0
|
| 407 |
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62174 1 0 0 0
|
| 408 |
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63175 1 0 0 0
|
| 409 |
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66176 1 0 0 0
|
| 410 |
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67177 1 0 0 0
|
| 411 |
+
68178 1 0 0 0
|
| 412 |
+
68179 1 0 0 0
|
| 413 |
+
68180 1 0 0 0
|
| 414 |
+
69181 1 0 0 0
|
| 415 |
+
70182 1 0 0 0
|
| 416 |
+
73183 1 0 0 0
|
| 417 |
+
73184 1 0 0 0
|
| 418 |
+
74185 1 0 0 0
|
| 419 |
+
75186 1 0 0 0
|
| 420 |
+
75187 1 0 0 0
|
| 421 |
+
75188 1 0 0 0
|
| 422 |
+
76189 1 0 0 0
|
| 423 |
+
76190 1 0 0 0
|
| 424 |
+
76191 1 0 0 0
|
| 425 |
+
77192 1 0 0 0
|
| 426 |
+
78193 1 0 0 0
|
| 427 |
+
81194 1 0 0 0
|
| 428 |
+
81195 1 0 0 0
|
| 429 |
+
82196 1 0 0 0
|
| 430 |
+
82197 1 0 0 0
|
| 431 |
+
83198 1 0 0 0
|
| 432 |
+
83199 1 0 0 0
|
| 433 |
+
84200 1 0 0 0
|
| 434 |
+
84201 1 0 0 0
|
| 435 |
+
85202 1 0 0 0
|
| 436 |
+
85203 1 0 0 0
|
| 437 |
+
85204 1 0 0 0
|
| 438 |
+
86205 1 0 0 0
|
| 439 |
+
87206 1 0 0 0
|
| 440 |
+
90207 1 0 0 0
|
| 441 |
+
90208 1 0 0 0
|
| 442 |
+
91209 1 0 0 0
|
| 443 |
+
92210 1 0 0 0
|
| 444 |
+
92211 1 0 0 0
|
| 445 |
+
92212 1 0 0 0
|
| 446 |
+
93213 1 0 0 0
|
| 447 |
+
93214 1 0 0 0
|
| 448 |
+
93215 1 0 0 0
|
| 449 |
+
94216 1 0 0 0
|
| 450 |
+
95217 1 0 0 0
|
| 451 |
+
98218 1 0 0 0
|
| 452 |
+
98219 1 0 0 0
|
| 453 |
+
98220 1 0 0 0
|
| 454 |
+
99221 1 0 0 0
|
| 455 |
+
100222 1 0 0 0
|
| 456 |
+
103223 1 0 0 0
|
| 457 |
+
104224 1 0 0 0
|
| 458 |
+
105225 1 0 0 0
|
| 459 |
+
105226 1 0 0 0
|
| 460 |
+
105227 1 0 0 0
|
| 461 |
+
106228 1 0 0 0
|
| 462 |
+
M END
|
| 463 |
+
$$$$
|
1jwu/1jwu_protein_esmfold_aligned_tr_fix.pdb
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See raw diff
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1jwu/1jwu_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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|
1mm6/1mm6_ligand.mol2
ADDED
|
@@ -0,0 +1,56 @@
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|
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|
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|
|
|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mm6_ligand
|
| 7 |
+
20 20 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 31.4820 53.5320 6.4030 C.2 1 QUS 0.0866
|
| 14 |
+
2 C02 31.2240 53.7010 4.9040 C.3 1 QUS 0.0520
|
| 15 |
+
3 C03 32.1030 54.8840 4.4700 C.3 1 QUS 0.1233
|
| 16 |
+
4 C04 33.5190 53.7800 2.6490 C.2 1 QUS 0.3201
|
| 17 |
+
5 C05 32.2350 54.4870 0.9390 C.2 1 QUS 0.3771
|
| 18 |
+
6 NP3 29.7520 53.8920 4.7920 N.4 1 QUS 0.2342
|
| 19 |
+
7 N14 32.6260 54.7210 3.1040 N.am 1 QUS -0.0915
|
| 20 |
+
8 N15 33.2570 53.6660 1.3270 N.am 1 QUS -0.1566
|
| 21 |
+
9 O16 30.5110 53.5130 7.1890 O.co2 1 QUS -0.5642
|
| 22 |
+
10 O17 32.6770 53.4180 6.7760 O.co2 1 QUS -0.5642
|
| 23 |
+
11 O18 34.3390 53.2160 3.3450 O.2 1 QUS -0.3935
|
| 24 |
+
12 O19 31.7230 54.6570 -0.1470 O.2 1 QUS -0.3705
|
| 25 |
+
13 O20 31.8060 55.1660 2.0290 O.3 1 QUS -0.1145
|
| 26 |
+
14 H1 31.5187 52.8047 4.3385 H 1 QUS 0.1046
|
| 27 |
+
15 H2 32.9510 54.9682 5.1655 H 1 QUS 0.0630
|
| 28 |
+
16 H3 31.5023 55.8046 4.5110 H 1 QUS 0.0630
|
| 29 |
+
17 H4 29.2803 53.0569 5.1022 H 1 QUS 0.2011
|
| 30 |
+
18 H5 29.5094 54.0777 3.8314 H 1 QUS 0.2011
|
| 31 |
+
19 H6 29.4695 54.6706 5.3665 H 1 QUS 0.2011
|
| 32 |
+
20 H7 33.7510 53.0551 0.7083 H 1 QUS 0.2278
|
| 33 |
+
@<TRIPOS>BOND
|
| 34 |
+
1 2 1 1
|
| 35 |
+
2 1 9 ar
|
| 36 |
+
3 1 10 ar
|
| 37 |
+
4 3 2 1
|
| 38 |
+
5 2 6 1
|
| 39 |
+
6 7 3 1
|
| 40 |
+
7 13 7 1
|
| 41 |
+
8 5 13 1
|
| 42 |
+
9 5 12 2
|
| 43 |
+
10 4 11 2
|
| 44 |
+
11 8 5 am
|
| 45 |
+
12 8 4 am
|
| 46 |
+
13 7 4 am
|
| 47 |
+
14 2 14 1
|
| 48 |
+
15 3 15 1
|
| 49 |
+
16 3 16 1
|
| 50 |
+
17 6 17 1
|
| 51 |
+
18 6 18 1
|
| 52 |
+
19 6 19 1
|
| 53 |
+
20 8 20 1
|
| 54 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 55 |
+
1 QUS 1
|
| 56 |
+
|
1mm6/1mm6_ligand.sdf
ADDED
|
@@ -0,0 +1,48 @@
|
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|
|
|
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|
|
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|
|
| 1 |
+
1mm6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.4820 53.5320 6.4030 C 0 0 0 0 0
|
| 6 |
+
31.2240 53.7010 4.9040 C 0 0 0 0 0
|
| 7 |
+
32.1030 54.8840 4.4700 C 0 0 0 0 0
|
| 8 |
+
33.5190 53.7800 2.6490 C 0 0 0 0 0
|
| 9 |
+
32.2350 54.4870 0.9390 C 0 0 0 0 0
|
| 10 |
+
29.7520 53.8920 4.7920 N 0 3 0 0 0
|
| 11 |
+
32.6260 54.7210 3.1040 N 0 0 0 0 0
|
| 12 |
+
33.2570 53.6660 1.3270 N 0 0 0 0 0
|
| 13 |
+
30.5110 53.5130 7.1890 O 0 0 0 0 0
|
| 14 |
+
32.6770 53.4180 6.7760 O 0 0 0 0 0
|
| 15 |
+
34.3390 53.2160 3.3450 O 0 0 0 0 0
|
| 16 |
+
31.7230 54.6570 -0.1470 O 0 0 0 0 0
|
| 17 |
+
31.8060 55.1660 2.0290 O 0 0 0 0 0
|
| 18 |
+
31.4856 52.8704 4.2485 H 0 0 0 0 0
|
| 19 |
+
32.9514 54.9424 5.1518 H 0 0 0 0 0
|
| 20 |
+
31.4908 55.7856 4.4920 H 0 0 0 0 0
|
| 21 |
+
29.2758 53.0465 5.1061 H 0 0 0 0 0
|
| 22 |
+
29.4674 54.6800 5.3737 H 0 0 0 0 0
|
| 23 |
+
29.5077 54.0799 3.8197 H 0 0 0 0 0
|
| 24 |
+
33.7609 53.0429 0.6959 H 0 0 0 0 0
|
| 25 |
+
33.2552 53.4598 6.0108 H 0 0 0 0 0
|
| 26 |
+
2 1 1 0 0 0
|
| 27 |
+
1 9 2 0 0 0
|
| 28 |
+
1 10 1 0 0 0
|
| 29 |
+
3 2 1 0 0 0
|
| 30 |
+
2 6 1 0 0 0
|
| 31 |
+
7 3 1 0 0 0
|
| 32 |
+
13 7 1 0 0 0
|
| 33 |
+
5 13 1 0 0 0
|
| 34 |
+
5 12 2 0 0 0
|
| 35 |
+
4 11 2 0 0 0
|
| 36 |
+
8 5 1 0 0 0
|
| 37 |
+
8 4 1 0 0 0
|
| 38 |
+
7 4 1 0 0 0
|
| 39 |
+
2 14 1 0 0 0
|
| 40 |
+
3 15 1 0 0 0
|
| 41 |
+
3 16 1 0 0 0
|
| 42 |
+
6 17 1 0 0 0
|
| 43 |
+
6 18 1 0 0 0
|
| 44 |
+
6 19 1 0 0 0
|
| 45 |
+
8 20 1 0 0 0
|
| 46 |
+
10 21 1 0 0 0
|
| 47 |
+
M END
|
| 48 |
+
$$$$
|
1mm6/1mm6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mm6/1mm6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n4k/1n4k_ligand.mol2
ADDED
|
@@ -0,0 +1,82 @@
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1n4k_ligand
|
| 7 |
+
33 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 23.1630 -2.1100 10.2630 C.3 1 I3P 0.1460
|
| 14 |
+
2 C2 22.5710 -3.4900 10.6800 C.3 1 I3P 0.1168
|
| 15 |
+
3 C3 22.9430 -3.8020 12.1310 C.3 1 I3P 0.1172
|
| 16 |
+
4 C4 22.3860 -2.6940 13.0500 C.3 1 I3P 0.1503
|
| 17 |
+
5 C5 22.9670 -1.3280 12.6370 C.3 1 I3P 0.1506
|
| 18 |
+
6 C6 22.6040 -0.9950 11.1750 C.3 1 I3P 0.1215
|
| 19 |
+
7 O1 22.8100 -1.7080 8.8800 O.3 1 I3P -0.2676
|
| 20 |
+
8 O2 21.1440 -3.4870 10.5450 O.3 1 I3P -0.3861
|
| 21 |
+
9 O3 22.3880 -5.0460 12.4990 O.3 1 I3P -0.3861
|
| 22 |
+
10 O4 22.7500 -3.0220 14.4480 O.3 1 I3P -0.2672
|
| 23 |
+
11 O5 22.4040 -0.2860 13.5190 O.3 1 I3P -0.2672
|
| 24 |
+
12 O6 23.1590 0.2590 10.7890 O.3 1 I3P -0.3858
|
| 25 |
+
13 P1 23.6820 -2.0580 7.5940 P.3 1 I3P 0.2013
|
| 26 |
+
14 O11 22.9530 -1.4340 6.4570 O.co2 1 I3P -0.5537
|
| 27 |
+
15 O12 23.7090 -3.5430 7.5680 O.co2 1 I3P -0.5537
|
| 28 |
+
16 O13 24.9660 -1.4700 7.9690 O.co2 1 I3P -0.5537
|
| 29 |
+
17 P4 21.7740 -3.5700 15.5870 P.3 1 I3P 0.2013
|
| 30 |
+
18 O41 20.7220 -2.5200 15.5470 O.co2 1 I3P -0.5537
|
| 31 |
+
19 O42 21.3360 -4.8620 15.0640 O.co2 1 I3P -0.5537
|
| 32 |
+
20 O43 22.5570 -3.6840 16.8440 O.co2 1 I3P -0.5537
|
| 33 |
+
21 P5 23.1580 0.9460 14.2040 P.3 1 I3P 0.2013
|
| 34 |
+
22 O51 22.0260 1.5670 14.9390 O.co2 1 I3P -0.5537
|
| 35 |
+
23 O52 24.2190 0.3100 15.0370 O.co2 1 I3P -0.5537
|
| 36 |
+
24 O53 23.6350 1.6890 13.0430 O.co2 1 I3P -0.5537
|
| 37 |
+
25 H1 24.2578 -2.1593 10.3582 H 1 I3P 0.0703
|
| 38 |
+
26 H2 22.9903 -4.2687 10.0260 H 1 I3P 0.0650
|
| 39 |
+
27 H3 24.0377 -3.8449 12.2294 H 1 I3P 0.0650
|
| 40 |
+
28 H4 21.2904 -2.6585 12.9589 H 1 I3P 0.0706
|
| 41 |
+
29 H5 24.0616 -1.3515 12.7428 H 1 I3P 0.0706
|
| 42 |
+
30 H6 21.5096 -0.9507 11.0734 H 1 I3P 0.0654
|
| 43 |
+
31 H7 20.8009 -4.3344 10.8030 H 1 I3P 0.2100
|
| 44 |
+
32 H8 22.7304 -5.7251 11.9298 H 1 I3P 0.2100
|
| 45 |
+
33 H9 22.9238 0.4441 9.8874 H 1 I3P 0.2100
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 7 1
|
| 48 |
+
2 1 6 1
|
| 49 |
+
3 1 2 1
|
| 50 |
+
4 2 8 1
|
| 51 |
+
5 2 3 1
|
| 52 |
+
6 3 9 1
|
| 53 |
+
7 3 4 1
|
| 54 |
+
8 4 10 1
|
| 55 |
+
9 4 5 1
|
| 56 |
+
10 5 11 1
|
| 57 |
+
11 5 6 1
|
| 58 |
+
12 6 12 1
|
| 59 |
+
13 11 21 1
|
| 60 |
+
14 21 24 ar
|
| 61 |
+
15 21 23 ar
|
| 62 |
+
16 21 22 ar
|
| 63 |
+
17 10 17 1
|
| 64 |
+
18 17 20 ar
|
| 65 |
+
19 17 19 ar
|
| 66 |
+
20 17 18 ar
|
| 67 |
+
21 7 13 1
|
| 68 |
+
22 13 16 ar
|
| 69 |
+
23 13 15 ar
|
| 70 |
+
24 13 14 ar
|
| 71 |
+
25 1 25 1
|
| 72 |
+
26 2 26 1
|
| 73 |
+
27 3 27 1
|
| 74 |
+
28 4 28 1
|
| 75 |
+
29 5 29 1
|
| 76 |
+
30 6 30 1
|
| 77 |
+
31 8 31 1
|
| 78 |
+
32 9 32 1
|
| 79 |
+
33 12 33 1
|
| 80 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 81 |
+
1 I3P 1
|
| 82 |
+
|
1n4k/1n4k_ligand.sdf
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
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|
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|
|
|
|
|
|
|
|
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|
|
|
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|
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|
|
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|
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|
|
|
|
|
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|
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|
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|
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|
|
|
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|
|
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|
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|
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|
|
|
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|
|
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|
|
|
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|
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|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1n4k_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.1630 -2.1100 10.2630 C 0 0 0 0 0
|
| 6 |
+
22.5710 -3.4900 10.6800 C 0 0 0 0 0
|
| 7 |
+
22.9430 -3.8020 12.1310 C 0 0 0 0 0
|
| 8 |
+
22.3860 -2.6940 13.0500 C 0 0 0 0 0
|
| 9 |
+
22.9670 -1.3280 12.6370 C 0 0 0 0 0
|
| 10 |
+
22.6040 -0.9950 11.1750 C 0 0 0 0 0
|
| 11 |
+
22.8100 -1.7080 8.8800 O 0 0 0 0 0
|
| 12 |
+
21.1440 -3.4870 10.5450 O 0 0 0 0 0
|
| 13 |
+
22.3880 -5.0460 12.4990 O 0 0 0 0 0
|
| 14 |
+
22.7500 -3.0220 14.4480 O 0 0 0 0 0
|
| 15 |
+
22.4040 -0.2860 13.5190 O 0 0 0 0 0
|
| 16 |
+
23.1590 0.2590 10.7890 O 0 0 0 0 0
|
| 17 |
+
23.6820 -2.0580 7.5940 P 0 0 0 0 0
|
| 18 |
+
22.9530 -1.4340 6.4570 O 0 0 0 0 0
|
| 19 |
+
23.7090 -3.5430 7.5680 O 0 0 0 0 0
|
| 20 |
+
24.9660 -1.4700 7.9690 O 0 0 0 0 0
|
| 21 |
+
21.7740 -3.5700 15.5870 P 0 0 0 0 0
|
| 22 |
+
20.7220 -2.5200 15.5470 O 0 0 0 0 0
|
| 23 |
+
21.3360 -4.8620 15.0640 O 0 0 0 0 0
|
| 24 |
+
22.5570 -3.6840 16.8440 O 0 0 0 0 0
|
| 25 |
+
23.1580 0.9460 14.2040 P 0 0 0 0 0
|
| 26 |
+
22.0260 1.5670 14.9390 O 0 0 0 0 0
|
| 27 |
+
24.2190 0.3100 15.0370 O 0 0 0 0 0
|
| 28 |
+
23.6350 1.6890 13.0430 O 0 0 0 0 0
|
| 29 |
+
24.2434 -2.2282 10.3455 H 0 0 0 0 0
|
| 30 |
+
22.9876 -4.2545 10.0241 H 0 0 0 0 0
|
| 31 |
+
24.0275 -3.8456 12.2312 H 0 0 0 0 0
|
| 32 |
+
21.3012 -2.6359 12.9615 H 0 0 0 0 0
|
| 33 |
+
24.0526 -1.3662 12.7270 H 0 0 0 0 0
|
| 34 |
+
21.5200 -0.9321 11.0800 H 0 0 0 0 0
|
| 35 |
+
20.9102 -3.2913 9.6347 H 0 0 0 0 0
|
| 36 |
+
22.7364 -5.7327 11.9257 H 0 0 0 0 0
|
| 37 |
+
22.9213 0.4460 9.8779 H 0 0 0 0 0
|
| 38 |
+
22.1302 -1.9058 6.3083 H 0 0 0 0 0
|
| 39 |
+
22.8434 -3.8733 7.3167 H 0 0 0 0 0
|
| 40 |
+
21.0748 -1.7014 15.9033 H 0 0 0 0 0
|
| 41 |
+
22.8162 -2.8079 17.1388 H 0 0 0 0 0
|
| 42 |
+
21.7837 1.0091 15.6817 H 0 0 0 0 0
|
| 43 |
+
23.8119 -0.1532 15.7728 H 0 0 0 0 0
|
| 44 |
+
1 7 1 0 0 0
|
| 45 |
+
1 6 1 0 0 0
|
| 46 |
+
1 2 1 0 0 0
|
| 47 |
+
2 8 1 0 0 0
|
| 48 |
+
2 3 1 0 0 0
|
| 49 |
+
3 9 1 0 0 0
|
| 50 |
+
3 4 1 0 0 0
|
| 51 |
+
4 10 1 0 0 0
|
| 52 |
+
4 5 1 0 0 0
|
| 53 |
+
5 11 1 0 0 0
|
| 54 |
+
5 6 1 0 0 0
|
| 55 |
+
6 12 1 0 0 0
|
| 56 |
+
11 21 1 0 0 0
|
| 57 |
+
21 24 2 0 0 0
|
| 58 |
+
21 23 1 0 0 0
|
| 59 |
+
21 22 1 0 0 0
|
| 60 |
+
10 17 1 0 0 0
|
| 61 |
+
17 20 1 0 0 0
|
| 62 |
+
17 19 2 0 0 0
|
| 63 |
+
17 18 1 0 0 0
|
| 64 |
+
7 13 1 0 0 0
|
| 65 |
+
13 16 2 0 0 0
|
| 66 |
+
13 15 1 0 0 0
|
| 67 |
+
13 14 1 0 0 0
|
| 68 |
+
1 25 1 0 0 0
|
| 69 |
+
2 26 1 0 0 0
|
| 70 |
+
3 27 1 0 0 0
|
| 71 |
+
4 28 1 0 0 0
|
| 72 |
+
5 29 1 0 0 0
|
| 73 |
+
6 30 1 0 0 0
|
| 74 |
+
8 31 1 0 0 0
|
| 75 |
+
9 32 1 0 0 0
|
| 76 |
+
12 33 1 0 0 0
|
| 77 |
+
14 34 1 0 0 0
|
| 78 |
+
15 35 1 0 0 0
|
| 79 |
+
18 36 1 0 0 0
|
| 80 |
+
20 37 1 0 0 0
|
| 81 |
+
22 38 1 0 0 0
|
| 82 |
+
23 39 1 0 0 0
|
| 83 |
+
M END
|
| 84 |
+
$$$$
|
1n4k/1n4k_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n4k/1n4k_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nd5/1nd5_ligand.mol2
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nd5_ligand
|
| 7 |
+
34 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 51.5560 96.3470 13.0890 C.ar 1 2BF -0.0683
|
| 14 |
+
2 C2 52.8600 96.6750 13.5930 C.ar 1 2BF -0.0687
|
| 15 |
+
3 C3 52.9830 97.4230 14.9390 C.ar 1 2BF -0.0683
|
| 16 |
+
4 C4 51.7820 97.7740 15.6550 C.ar 1 2BF -0.0535
|
| 17 |
+
5 C5 50.4860 97.4270 15.1130 C.ar 1 2BF 0.0213
|
| 18 |
+
6 C6 50.3860 96.7200 13.8420 C.ar 1 2BF -0.0535
|
| 19 |
+
7 C7 49.1950 97.7780 15.8430 C.3 1 2BF 0.0807
|
| 20 |
+
8 C8 50.1420 101.0440 15.0880 C.ar 1 2BF 0.0014
|
| 21 |
+
9 C9 51.4690 101.0190 14.2590 C.ar 1 2BF -0.0553
|
| 22 |
+
10 C10 52.4900 101.9620 14.5260 C.ar 1 2BF -0.0684
|
| 23 |
+
11 C11 52.3060 102.9380 15.5600 C.ar 1 2BF -0.0687
|
| 24 |
+
12 C12 50.9930 102.9740 16.3850 C.ar 1 2BF -0.0684
|
| 25 |
+
13 C13 49.9580 102.0270 16.1220 C.ar 1 2BF -0.0553
|
| 26 |
+
14 P 49.1240 96.9960 17.5320 P.3 1 2BF 0.1232
|
| 27 |
+
15 O1P 50.3420 95.9540 17.5710 O.co2 1 2BF -0.5571
|
| 28 |
+
16 O2P 49.2640 98.0810 18.7120 O.co2 1 2BF -0.5571
|
| 29 |
+
17 O3P 47.7400 96.1700 17.6320 O.co2 1 2BF -0.5571
|
| 30 |
+
18 N 48.9840 99.2160 16.0660 N.4 1 2BF 0.2649
|
| 31 |
+
19 C19 49.0540 100.0420 14.8590 C.3 1 2BF 0.0032
|
| 32 |
+
20 H1 51.4526 95.8214 12.1466 H 1 2BF 0.0599
|
| 33 |
+
21 H2 53.7481 96.4008 13.0352 H 1 2BF 0.0559
|
| 34 |
+
22 H3 53.9572 97.6800 15.3389 H 1 2BF 0.0599
|
| 35 |
+
23 H4 51.8499 98.2988 16.6011 H 1 2BF 0.0559
|
| 36 |
+
24 H5 49.4058 96.4685 13.4535 H 1 2BF 0.0559
|
| 37 |
+
25 H6 48.3624 97.3949 15.2347 H 1 2BF 0.1218
|
| 38 |
+
26 H7 51.6064 100.2785 13.4793 H 1 2BF 0.0558
|
| 39 |
+
27 H8 53.4084 101.9464 13.9504 H 1 2BF 0.0599
|
| 40 |
+
28 H9 53.0908 103.6566 15.7669 H 1 2BF 0.0559
|
| 41 |
+
29 H10 50.8614 103.7187 17.1616 H 1 2BF 0.0599
|
| 42 |
+
30 H11 49.0396 102.0484 16.6975 H 1 2BF 0.0558
|
| 43 |
+
31 H12 49.6892 99.5403 16.7090 H 1 2BF 0.2061
|
| 44 |
+
32 H13 48.0720 99.3389 16.4774 H 1 2BF 0.2061
|
| 45 |
+
33 H14 49.2912 99.4174 13.9851 H 1 2BF 0.0980
|
| 46 |
+
34 H15 48.0948 100.5545 14.6939 H 1 2BF 0.0980
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 2 ar
|
| 49 |
+
2 6 1 ar
|
| 50 |
+
3 3 2 ar
|
| 51 |
+
4 4 3 ar
|
| 52 |
+
5 5 4 ar
|
| 53 |
+
6 5 6 ar
|
| 54 |
+
7 7 5 1
|
| 55 |
+
8 7 14 1
|
| 56 |
+
9 18 7 1
|
| 57 |
+
10 8 9 ar
|
| 58 |
+
11 8 13 ar
|
| 59 |
+
12 19 8 1
|
| 60 |
+
13 9 10 ar
|
| 61 |
+
14 10 11 ar
|
| 62 |
+
15 12 11 ar
|
| 63 |
+
16 13 12 ar
|
| 64 |
+
17 14 15 ar
|
| 65 |
+
18 14 16 ar
|
| 66 |
+
19 14 17 ar
|
| 67 |
+
20 18 19 1
|
| 68 |
+
21 1 20 1
|
| 69 |
+
22 2 21 1
|
| 70 |
+
23 3 22 1
|
| 71 |
+
24 4 23 1
|
| 72 |
+
25 6 24 1
|
| 73 |
+
26 7 25 1
|
| 74 |
+
27 9 26 1
|
| 75 |
+
28 10 27 1
|
| 76 |
+
29 11 28 1
|
| 77 |
+
30 12 29 1
|
| 78 |
+
31 13 30 1
|
| 79 |
+
32 18 31 1
|
| 80 |
+
33 18 32 1
|
| 81 |
+
34 19 33 1
|
| 82 |
+
35 19 34 1
|
| 83 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 84 |
+
1 2BF 1
|
| 85 |
+
|
1nd5/1nd5_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nd5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
51.5560 96.3470 13.0890 C 0 0 0 0 0
|
| 6 |
+
52.8600 96.6750 13.5930 C 0 0 0 0 0
|
| 7 |
+
52.9830 97.4230 14.9390 C 0 0 0 0 0
|
| 8 |
+
51.7820 97.7740 15.6550 C 0 0 0 0 0
|
| 9 |
+
50.4860 97.4270 15.1130 C 0 0 0 0 0
|
| 10 |
+
50.3860 96.7200 13.8420 C 0 0 0 0 0
|
| 11 |
+
49.1950 97.7780 15.8430 C 0 0 0 0 0
|
| 12 |
+
50.1420 101.0440 15.0880 C 0 0 0 0 0
|
| 13 |
+
51.4690 101.0190 14.2590 C 0 0 0 0 0
|
| 14 |
+
52.4900 101.9620 14.5260 C 0 0 0 0 0
|
| 15 |
+
52.3060 102.9380 15.5600 C 0 0 0 0 0
|
| 16 |
+
50.9930 102.9740 16.3850 C 0 0 0 0 0
|
| 17 |
+
49.9580 102.0270 16.1220 C 0 0 0 0 0
|
| 18 |
+
49.1240 96.9960 17.5320 P 0 0 0 0 0
|
| 19 |
+
50.3420 95.9540 17.5710 O 0 0 0 0 0
|
| 20 |
+
49.2640 98.0810 18.7120 O 0 0 0 0 0
|
| 21 |
+
47.7400 96.1700 17.6320 O 0 0 0 0 0
|
| 22 |
+
48.9840 99.2160 16.0660 N 0 3 0 0 0
|
| 23 |
+
49.0540 100.0420 14.8590 C 0 0 0 0 0
|
| 24 |
+
51.4520 95.8184 12.1414 H 0 0 0 0 0
|
| 25 |
+
53.7530 96.3993 13.0321 H 0 0 0 0 0
|
| 26 |
+
53.9626 97.6814 15.3411 H 0 0 0 0 0
|
| 27 |
+
51.8503 98.3017 16.6063 H 0 0 0 0 0
|
| 28 |
+
49.4003 96.4671 13.4513 H 0 0 0 0 0
|
| 29 |
+
48.4244 97.3984 15.1720 H 0 0 0 0 0
|
| 30 |
+
51.6071 100.2744 13.4750 H 0 0 0 0 0
|
| 31 |
+
53.4135 101.9463 13.9472 H 0 0 0 0 0
|
| 32 |
+
53.0952 103.6605 15.7680 H 0 0 0 0 0
|
| 33 |
+
50.8607 103.7228 17.1659 H 0 0 0 0 0
|
| 34 |
+
49.0345 102.0485 16.7007 H 0 0 0 0 0
|
| 35 |
+
48.5263 98.6940 18.6707 H 0 0 0 0 0
|
| 36 |
+
47.0009 96.7823 17.6098 H 0 0 0 0 0
|
| 37 |
+
49.7308 99.5322 16.6847 H 0 0 0 0 0
|
| 38 |
+
48.0421 99.3219 16.4428 H 0 0 0 0 0
|
| 39 |
+
49.2661 99.4312 13.9815 H 0 0 0 0 0
|
| 40 |
+
48.1017 100.5379 14.6713 H 0 0 0 0 0
|
| 41 |
+
1 2 4 0 0 0
|
| 42 |
+
6 1 4 0 0 0
|
| 43 |
+
3 2 4 0 0 0
|
| 44 |
+
4 3 4 0 0 0
|
| 45 |
+
5 4 4 0 0 0
|
| 46 |
+
5 6 4 0 0 0
|
| 47 |
+
7 5 1 0 0 0
|
| 48 |
+
7 14 1 0 0 0
|
| 49 |
+
18 7 1 0 0 0
|
| 50 |
+
8 9 4 0 0 0
|
| 51 |
+
8 13 4 0 0 0
|
| 52 |
+
19 8 1 0 0 0
|
| 53 |
+
9 10 4 0 0 0
|
| 54 |
+
10 11 4 0 0 0
|
| 55 |
+
12 11 4 0 0 0
|
| 56 |
+
13 12 4 0 0 0
|
| 57 |
+
14 15 2 0 0 0
|
| 58 |
+
14 16 1 0 0 0
|
| 59 |
+
14 17 1 0 0 0
|
| 60 |
+
18 19 1 0 0 0
|
| 61 |
+
1 20 1 0 0 0
|
| 62 |
+
2 21 1 0 0 0
|
| 63 |
+
3 22 1 0 0 0
|
| 64 |
+
4 23 1 0 0 0
|
| 65 |
+
6 24 1 0 0 0
|
| 66 |
+
7 25 1 0 0 0
|
| 67 |
+
9 26 1 0 0 0
|
| 68 |
+
10 27 1 0 0 0
|
| 69 |
+
11 28 1 0 0 0
|
| 70 |
+
12 29 1 0 0 0
|
| 71 |
+
13 30 1 0 0 0
|
| 72 |
+
16 31 1 0 0 0
|
| 73 |
+
17 32 1 0 0 0
|
| 74 |
+
18 33 1 0 0 0
|
| 75 |
+
18 34 1 0 0 0
|
| 76 |
+
19 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1nd5/1nd5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nd5/1nd5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1np0/1np0_ligand.mol2
ADDED
|
@@ -0,0 +1,71 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1np0_ligand
|
| 7 |
+
27 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 5.1240 22.0470 34.8260 C.3 1 NGT 0.1382
|
| 14 |
+
2 C2 5.1610 23.3160 35.7290 C.3 1 NGT 0.0652
|
| 15 |
+
3 C3 6.6420 23.6460 36.2170 C.3 1 NGT 0.0954
|
| 16 |
+
4 C4 7.4490 22.4060 36.5250 C.3 1 NGT 0.1101
|
| 17 |
+
5 C5 7.4060 21.4480 35.3480 C.3 1 NGT 0.1116
|
| 18 |
+
6 C6 8.2390 20.1900 35.5460 C.3 1 NGT 0.0730
|
| 19 |
+
7 C7 4.7750 24.2600 33.7040 C.2 1 NGT 0.0728
|
| 20 |
+
8 C8 4.3410 25.2330 32.6480 C.3 1 NGT 0.0106
|
| 21 |
+
9 N2 4.6610 24.4170 34.9510 N.2 1 NGT -0.3502
|
| 22 |
+
10 S1 5.4270 22.7120 33.1540 S.3 1 NGT -0.0199
|
| 23 |
+
11 O3 6.5930 24.4980 37.3510 O.3 1 NGT -0.3883
|
| 24 |
+
12 O4 8.7840 22.7800 36.8010 O.3 1 NGT -0.3866
|
| 25 |
+
13 O5 6.0500 21.0350 35.0950 O.3 1 NGT -0.3535
|
| 26 |
+
14 O6 8.0000 19.2560 34.5010 O.3 1 NGT -0.3924
|
| 27 |
+
15 H1 4.1199 21.6018 34.8853 H 1 NGT 0.0761
|
| 28 |
+
16 H2 4.5196 23.1577 36.6085 H 1 NGT 0.0431
|
| 29 |
+
17 H3 7.1522 24.1828 35.4037 H 1 NGT 0.0628
|
| 30 |
+
18 H4 7.0232 21.9073 37.4081 H 1 NGT 0.0646
|
| 31 |
+
19 H5 7.7899 21.9814 34.4659 H 1 NGT 0.0646
|
| 32 |
+
20 H6 7.9732 19.7294 36.5089 H 1 NGT 0.0584
|
| 33 |
+
21 H7 9.3052 20.4606 35.5508 H 1 NGT 0.0584
|
| 34 |
+
22 H8 3.9587 26.1468 33.1263 H 1 NGT 0.0521
|
| 35 |
+
23 H9 3.5472 24.7800 32.0359 H 1 NGT 0.0521
|
| 36 |
+
24 H10 5.1988 25.4858 32.0075 H 1 NGT 0.0521
|
| 37 |
+
25 H11 6.0831 25.2720 37.1424 H 1 NGT 0.2099
|
| 38 |
+
26 H12 9.2918 22.0051 37.0112 H 1 NGT 0.2100
|
| 39 |
+
27 H13 8.5290 18.4800 34.6442 H 1 NGT 0.2095
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 2 1 1
|
| 42 |
+
2 1 10 1
|
| 43 |
+
3 1 13 1
|
| 44 |
+
4 2 3 1
|
| 45 |
+
5 9 2 1
|
| 46 |
+
6 3 4 1
|
| 47 |
+
7 3 11 1
|
| 48 |
+
8 4 5 1
|
| 49 |
+
9 4 12 1
|
| 50 |
+
10 5 6 1
|
| 51 |
+
11 13 5 1
|
| 52 |
+
12 6 14 1
|
| 53 |
+
13 7 8 1
|
| 54 |
+
14 7 9 2
|
| 55 |
+
15 7 10 1
|
| 56 |
+
16 1 15 1
|
| 57 |
+
17 2 16 1
|
| 58 |
+
18 3 17 1
|
| 59 |
+
19 4 18 1
|
| 60 |
+
20 5 19 1
|
| 61 |
+
21 6 20 1
|
| 62 |
+
22 6 21 1
|
| 63 |
+
23 8 22 1
|
| 64 |
+
24 8 23 1
|
| 65 |
+
25 8 24 1
|
| 66 |
+
26 11 25 1
|
| 67 |
+
27 12 26 1
|
| 68 |
+
28 14 27 1
|
| 69 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 70 |
+
1 NGT 1
|
| 71 |
+
|
1np0/1np0_ligand.sdf
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1np0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.1240 22.0470 34.8260 C 0 0 0 0 0
|
| 6 |
+
5.1610 23.3160 35.7290 C 0 0 0 0 0
|
| 7 |
+
6.6420 23.6460 36.2170 C 0 0 0 0 0
|
| 8 |
+
7.4490 22.4060 36.5250 C 0 0 0 0 0
|
| 9 |
+
7.4060 21.4480 35.3480 C 0 0 0 0 0
|
| 10 |
+
8.2390 20.1900 35.5460 C 0 0 0 0 0
|
| 11 |
+
4.7750 24.2600 33.7040 C 0 0 0 0 0
|
| 12 |
+
4.3410 25.2330 32.6480 C 0 0 0 0 0
|
| 13 |
+
4.6610 24.4170 34.9510 N 0 0 0 0 0
|
| 14 |
+
5.4270 22.7120 33.1540 S 0 0 0 0 0
|
| 15 |
+
6.5930 24.4980 37.3510 O 0 0 0 0 0
|
| 16 |
+
8.7840 22.7800 36.8010 O 0 0 0 0 0
|
| 17 |
+
6.0500 21.0350 35.0950 O 0 0 0 0 0
|
| 18 |
+
8.0000 19.2560 34.5010 O 0 0 0 0 0
|
| 19 |
+
4.1730 21.5393 34.9870 H 0 0 0 0 0
|
| 20 |
+
4.5530 23.1435 36.6170 H 0 0 0 0 0
|
| 21 |
+
7.1493 24.1504 35.3946 H 0 0 0 0 0
|
| 22 |
+
7.0254 21.9025 37.3940 H 0 0 0 0 0
|
| 23 |
+
7.8267 22.0026 34.5093 H 0 0 0 0 0
|
| 24 |
+
7.9636 19.7322 36.4961 H 0 0 0 0 0
|
| 25 |
+
9.2943 20.4627 35.5389 H 0 0 0 0 0
|
| 26 |
+
3.2680 25.4049 32.7330 H 0 0 0 0 0
|
| 27 |
+
4.8729 26.1748 32.7828 H 0 0 0 0 0
|
| 28 |
+
4.5678 24.8239 31.6635 H 0 0 0 0 0
|
| 29 |
+
6.0778 25.2801 37.1402 H 0 0 0 0 0
|
| 30 |
+
8.7981 23.3851 37.5462 H 0 0 0 0 0
|
| 31 |
+
8.5346 18.4719 34.6457 H 0 0 0 0 0
|
| 32 |
+
2 1 1 0 0 0
|
| 33 |
+
1 10 1 0 0 0
|
| 34 |
+
1 13 1 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
9 2 1 0 0 0
|
| 37 |
+
3 4 1 0 0 0
|
| 38 |
+
3 11 1 0 0 0
|
| 39 |
+
4 5 1 0 0 0
|
| 40 |
+
4 12 1 0 0 0
|
| 41 |
+
5 6 1 0 0 0
|
| 42 |
+
13 5 1 0 0 0
|
| 43 |
+
6 14 1 0 0 0
|
| 44 |
+
7 8 1 0 0 0
|
| 45 |
+
7 9 2 0 0 0
|
| 46 |
+
7 10 1 0 0 0
|
| 47 |
+
1 15 1 0 0 0
|
| 48 |
+
2 16 1 0 0 0
|
| 49 |
+
3 17 1 0 0 0
|
| 50 |
+
4 18 1 0 0 0
|
| 51 |
+
5 19 1 0 0 0
|
| 52 |
+
6 20 1 0 0 0
|
| 53 |
+
6 21 1 0 0 0
|
| 54 |
+
8 22 1 0 0 0
|
| 55 |
+
8 23 1 0 0 0
|
| 56 |
+
8 24 1 0 0 0
|
| 57 |
+
11 25 1 0 0 0
|
| 58 |
+
12 26 1 0 0 0
|
| 59 |
+
14 27 1 0 0 0
|
| 60 |
+
M END
|
| 61 |
+
$$$$
|
1np0/1np0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1np0/1np0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o5e/1o5e_ligand.mol2
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o5e_ligand
|
| 7 |
+
43 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 16.2360 -6.7590 25.1990 C.ar 1 132 0.0219
|
| 14 |
+
2 C2 14.9550 -6.0960 24.9820 C.ar 1 132 0.0303
|
| 15 |
+
3 C3 14.5530 -5.0590 25.8430 C.ar 1 132 -0.0299
|
| 16 |
+
4 C4 15.4290 -4.7470 26.8720 C.ar 1 132 0.0630
|
| 17 |
+
5 C5 16.6010 -5.3500 27.0870 C.ar 1 132 -0.0267
|
| 18 |
+
6 C6 17.0170 -6.3370 26.2690 C.ar 1 132 -0.0694
|
| 19 |
+
7 C7 16.7520 -7.7960 24.4310 C.cat 1 132 0.2289
|
| 20 |
+
8 N1 17.9970 -8.1410 24.4950 N.pl3 1 132 -0.2733
|
| 21 |
+
9 N2 15.9630 -8.4220 23.6370 N.pl3 1 132 -0.2733
|
| 22 |
+
10 N3 15.3130 -3.8600 27.8410 N.pl3 1 132 -0.2761
|
| 23 |
+
11 C9 17.1700 -4.8250 28.1650 C.2 1 132 -0.0575
|
| 24 |
+
12 C8 16.3550 -3.8520 28.6810 C.2 1 132 0.0607
|
| 25 |
+
13 C1' 16.4660 -3.0320 29.8300 C.ar 1 132 0.0382
|
| 26 |
+
14 C2' 17.5220 -3.2740 30.7300 C.ar 1 132 -0.0590
|
| 27 |
+
15 C3' 17.6860 -2.5520 31.8820 C.ar 1 132 -0.0712
|
| 28 |
+
16 C4' 16.7850 -1.5420 32.1780 C.ar 1 132 -0.0615
|
| 29 |
+
17 C5' 15.7020 -1.2250 31.3350 C.ar 1 132 0.0146
|
| 30 |
+
18 C6' 15.5690 -2.0000 30.1640 C.ar 1 132 0.1121
|
| 31 |
+
19 O6' 14.5140 -1.7840 29.3030 O.3 1 132 -0.3266
|
| 32 |
+
20 C20 14.8470 -0.1540 31.6900 C.ar 1 132 -0.0215
|
| 33 |
+
21 C21 14.2990 -0.0390 32.9760 C.ar 1 132 -0.0570
|
| 34 |
+
22 C22 13.4760 1.0430 33.3570 C.ar 1 132 -0.0632
|
| 35 |
+
23 C23 13.1950 2.0280 32.4510 C.ar 1 132 -0.0635
|
| 36 |
+
24 C24 13.7230 1.9370 31.1700 C.ar 1 132 -0.0632
|
| 37 |
+
25 C25 14.5310 0.8720 30.7970 C.ar 1 132 -0.0570
|
| 38 |
+
26 CL2 13.7470 -6.5600 23.7390 Cl 1 132 -0.0800
|
| 39 |
+
27 H1 13.6137 -4.5345 25.7101 H 1 132 0.0545
|
| 40 |
+
28 H2 17.9760 -6.8095 26.4482 H 1 132 0.0531
|
| 41 |
+
29 H3 18.3477 -8.9144 23.9121 H 1 132 0.3180
|
| 42 |
+
30 H4 18.6377 -7.6423 25.1289 H 1 132 0.3180
|
| 43 |
+
31 H5 14.9702 -8.1536 23.5800 H 1 132 0.3180
|
| 44 |
+
32 H6 16.3221 -9.1932 23.0563 H 1 132 0.3180
|
| 45 |
+
33 H7 14.5005 -3.2349 27.9415 H 1 132 0.2230
|
| 46 |
+
34 H8 18.1342 -5.1214 28.5754 H 1 132 0.0296
|
| 47 |
+
35 H9 18.2315 -4.0613 30.5022 H 1 132 0.0593
|
| 48 |
+
36 H10 18.5095 -2.7678 32.5531 H 1 132 0.0530
|
| 49 |
+
37 H11 16.9184 -0.9748 33.0921 H 1 132 0.0593
|
| 50 |
+
38 H12 14.5753 -2.3868 28.5713 H 1 132 0.2521
|
| 51 |
+
39 H13 14.5158 -0.8108 33.7056 H 1 132 0.0606
|
| 52 |
+
40 H14 13.0697 1.0926 34.3607 H 1 132 0.0613
|
| 53 |
+
41 H15 12.5688 2.8681 32.7290 H 1 132 0.0603
|
| 54 |
+
42 H16 13.4997 2.7131 30.4470 H 1 132 0.0613
|
| 55 |
+
43 H17 14.9263 0.8358 29.7883 H 1 132 0.0606
|
| 56 |
+
@<TRIPOS>BOND
|
| 57 |
+
1 1 2 ar
|
| 58 |
+
2 1 6 ar
|
| 59 |
+
3 1 7 1
|
| 60 |
+
4 2 3 ar
|
| 61 |
+
5 2 26 1
|
| 62 |
+
6 3 4 ar
|
| 63 |
+
7 4 5 ar
|
| 64 |
+
8 4 10 1
|
| 65 |
+
9 5 6 ar
|
| 66 |
+
10 5 11 1
|
| 67 |
+
11 7 8 ar
|
| 68 |
+
12 7 9 ar
|
| 69 |
+
13 10 12 1
|
| 70 |
+
14 11 12 2
|
| 71 |
+
15 12 13 1
|
| 72 |
+
16 13 14 ar
|
| 73 |
+
17 13 18 ar
|
| 74 |
+
18 14 15 ar
|
| 75 |
+
19 15 16 ar
|
| 76 |
+
20 16 17 ar
|
| 77 |
+
21 17 18 ar
|
| 78 |
+
22 17 20 1
|
| 79 |
+
23 18 19 1
|
| 80 |
+
24 20 21 ar
|
| 81 |
+
25 20 25 ar
|
| 82 |
+
26 21 22 ar
|
| 83 |
+
27 22 23 ar
|
| 84 |
+
28 23 24 ar
|
| 85 |
+
29 24 25 ar
|
| 86 |
+
30 3 27 1
|
| 87 |
+
31 6 28 1
|
| 88 |
+
32 8 29 1
|
| 89 |
+
33 8 30 1
|
| 90 |
+
34 9 31 1
|
| 91 |
+
35 9 32 1
|
| 92 |
+
36 10 33 1
|
| 93 |
+
37 11 34 1
|
| 94 |
+
38 14 35 1
|
| 95 |
+
39 15 36 1
|
| 96 |
+
40 16 37 1
|
| 97 |
+
41 19 38 1
|
| 98 |
+
42 21 39 1
|
| 99 |
+
43 22 40 1
|
| 100 |
+
44 23 41 1
|
| 101 |
+
45 24 42 1
|
| 102 |
+
46 25 43 1
|
| 103 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 104 |
+
1 132 1
|
| 105 |
+
|
1o5e/1o5e_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o5e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.2360 -6.7590 25.1990 C 0 0 0 0 0
|
| 6 |
+
14.9550 -6.0960 24.9820 C 0 0 0 0 0
|
| 7 |
+
14.5530 -5.0590 25.8430 C 0 0 0 0 0
|
| 8 |
+
15.4290 -4.7470 26.8720 C 0 0 0 0 0
|
| 9 |
+
16.6010 -5.3500 27.0870 C 0 0 0 0 0
|
| 10 |
+
17.0170 -6.3370 26.2690 C 0 0 0 0 0
|
| 11 |
+
16.7520 -7.7960 24.4310 C 0 0 0 0 0
|
| 12 |
+
17.9970 -8.1410 24.4950 N 0 0 0 0 0
|
| 13 |
+
15.9630 -8.4220 23.6370 N 0 0 0 0 0
|
| 14 |
+
15.3130 -3.8600 27.8410 N 0 0 0 0 0
|
| 15 |
+
17.1700 -4.8250 28.1650 C 0 0 0 0 0
|
| 16 |
+
16.3550 -3.8520 28.6810 C 0 0 0 0 0
|
| 17 |
+
16.4660 -3.0320 29.8300 C 0 0 0 0 0
|
| 18 |
+
17.5220 -3.2740 30.7300 C 0 0 0 0 0
|
| 19 |
+
17.6860 -2.5520 31.8820 C 0 0 0 0 0
|
| 20 |
+
16.7850 -1.5420 32.1780 C 0 0 0 0 0
|
| 21 |
+
15.7020 -1.2250 31.3350 C 0 0 0 0 0
|
| 22 |
+
15.5690 -2.0000 30.1640 C 0 0 0 0 0
|
| 23 |
+
14.5140 -1.7840 29.3030 O 0 0 0 0 0
|
| 24 |
+
14.8470 -0.1540 31.6900 C 0 0 0 0 0
|
| 25 |
+
14.2990 -0.0390 32.9760 C 0 0 0 0 0
|
| 26 |
+
13.4760 1.0430 33.3570 C 0 0 0 0 0
|
| 27 |
+
13.1950 2.0280 32.4510 C 0 0 0 0 0
|
| 28 |
+
13.7230 1.9370 31.1700 C 0 0 0 0 0
|
| 29 |
+
14.5310 0.8720 30.7970 C 0 0 0 0 0
|
| 30 |
+
13.7470 -6.5600 23.7390 Cl 0 0 0 0 0
|
| 31 |
+
13.6085 -4.5316 25.7094 H 0 0 0 0 0
|
| 32 |
+
17.9813 -6.8121 26.4492 H 0 0 0 0 0
|
| 33 |
+
18.3447 -8.9058 23.9166 H 0 0 0 0 0
|
| 34 |
+
18.6311 -7.6482 25.1239 H 0 0 0 0 0
|
| 35 |
+
16.3186 -9.1857 23.0619 H 0 0 0 0 0
|
| 36 |
+
18.1351 -5.1216 28.5757 H 0 0 0 0 0
|
| 37 |
+
18.2354 -4.0656 30.5010 H 0 0 0 0 0
|
| 38 |
+
18.5140 -2.7689 32.5568 H 0 0 0 0 0
|
| 39 |
+
16.9192 -0.9717 33.0971 H 0 0 0 0 0
|
| 40 |
+
13.9756 -1.0611 29.6334 H 0 0 0 0 0
|
| 41 |
+
14.5170 -0.8151 33.7097 H 0 0 0 0 0
|
| 42 |
+
13.0674 1.0929 34.3663 H 0 0 0 0 0
|
| 43 |
+
12.5654 2.8727 32.7305 H 0 0 0 0 0
|
| 44 |
+
13.4985 2.7174 30.4430 H 0 0 0 0 0
|
| 45 |
+
14.9284 0.8356 29.7827 H 0 0 0 0 0
|
| 46 |
+
1 2 4 0 0 0
|
| 47 |
+
1 6 4 0 0 0
|
| 48 |
+
1 7 1 0 0 0
|
| 49 |
+
2 3 4 0 0 0
|
| 50 |
+
2 26 1 0 0 0
|
| 51 |
+
3 4 4 0 0 0
|
| 52 |
+
4 5 4 0 0 0
|
| 53 |
+
4 10 4 0 0 0
|
| 54 |
+
5 6 4 0 0 0
|
| 55 |
+
5 11 4 0 0 0
|
| 56 |
+
7 8 1 0 0 0
|
| 57 |
+
7 9 2 0 0 0
|
| 58 |
+
10 12 4 0 0 0
|
| 59 |
+
11 12 4 0 0 0
|
| 60 |
+
12 13 1 0 0 0
|
| 61 |
+
13 14 4 0 0 0
|
| 62 |
+
13 18 4 0 0 0
|
| 63 |
+
14 15 4 0 0 0
|
| 64 |
+
15 16 4 0 0 0
|
| 65 |
+
16 17 4 0 0 0
|
| 66 |
+
17 18 4 0 0 0
|
| 67 |
+
17 20 1 0 0 0
|
| 68 |
+
18 19 1 0 0 0
|
| 69 |
+
20 21 4 0 0 0
|
| 70 |
+
20 25 4 0 0 0
|
| 71 |
+
21 22 4 0 0 0
|
| 72 |
+
22 23 4 0 0 0
|
| 73 |
+
23 24 4 0 0 0
|
| 74 |
+
24 25 4 0 0 0
|
| 75 |
+
3 27 1 0 0 0
|
| 76 |
+
6 28 1 0 0 0
|
| 77 |
+
8 29 1 0 0 0
|
| 78 |
+
8 30 1 0 0 0
|
| 79 |
+
9 31 1 0 0 0
|
| 80 |
+
11 32 1 0 0 0
|
| 81 |
+
14 33 1 0 0 0
|
| 82 |
+
15 34 1 0 0 0
|
| 83 |
+
16 35 1 0 0 0
|
| 84 |
+
19 36 1 0 0 0
|
| 85 |
+
21 37 1 0 0 0
|
| 86 |
+
22 38 1 0 0 0
|
| 87 |
+
23 39 1 0 0 0
|
| 88 |
+
24 40 1 0 0 0
|
| 89 |
+
25 41 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|
1o5e/1o5e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o5e/1o5e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1p1o/1p1o_ligand.mol2
ADDED
|
@@ -0,0 +1,56 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1p1o_ligand
|
| 7 |
+
20 20 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C01 14.8140 1.2690 18.5500 C.2 1 QUS 0.0866
|
| 14 |
+
2 C02 14.6700 1.5780 17.0550 C.3 1 QUS 0.0520
|
| 15 |
+
3 C03 16.0570 2.0870 16.6370 C.3 1 QUS 0.1233
|
| 16 |
+
4 C04 16.5890 0.3950 14.8250 C.2 1 QUS 0.3201
|
| 17 |
+
5 C05 15.8780 1.6490 13.0980 C.2 1 QUS 0.3771
|
| 18 |
+
6 NP3 13.5190 2.5360 16.9410 N.4 1 QUS 0.2342
|
| 19 |
+
7 N14 16.3790 1.6670 15.2710 N.am 1 QUS -0.0915
|
| 20 |
+
8 N15 16.2850 0.4170 13.5050 N.am 1 QUS -0.1566
|
| 21 |
+
9 O16 13.9960 1.7570 19.3480 O.co2 1 QUS -0.5642
|
| 22 |
+
10 O17 15.7640 0.5270 18.8920 O.co2 1 QUS -0.5642
|
| 23 |
+
11 O18 16.9670 -0.5020 15.5150 O.2 1 QUS -0.3935
|
| 24 |
+
12 O19 15.5250 2.0420 12.0010 O.2 1 QUS -0.3705
|
| 25 |
+
13 O20 15.9150 2.4860 14.1900 O.3 1 QUS -0.1145
|
| 26 |
+
14 H1 14.4326 0.6714 16.4790 H 1 QUS 0.1046
|
| 27 |
+
15 H2 16.8122 1.6808 17.3259 H 1 QUS 0.0630
|
| 28 |
+
16 H3 16.0676 3.1858 16.6877 H 1 QUS 0.0630
|
| 29 |
+
17 H4 12.6721 2.0812 17.2443 H 1 QUS 0.2011
|
| 30 |
+
18 H5 13.4185 2.8279 15.9814 H 1 QUS 0.2011
|
| 31 |
+
19 H6 13.6938 3.3418 17.5208 H 1 QUS 0.2011
|
| 32 |
+
20 H7 16.3519 -0.3779 12.9019 H 1 QUS 0.2278
|
| 33 |
+
@<TRIPOS>BOND
|
| 34 |
+
1 2 1 1
|
| 35 |
+
2 1 9 ar
|
| 36 |
+
3 1 10 ar
|
| 37 |
+
4 3 2 1
|
| 38 |
+
5 2 6 1
|
| 39 |
+
6 7 3 1
|
| 40 |
+
7 13 7 1
|
| 41 |
+
8 5 13 1
|
| 42 |
+
9 5 12 2
|
| 43 |
+
10 4 11 2
|
| 44 |
+
11 8 5 am
|
| 45 |
+
12 8 4 am
|
| 46 |
+
13 7 4 am
|
| 47 |
+
14 2 14 1
|
| 48 |
+
15 3 15 1
|
| 49 |
+
16 3 16 1
|
| 50 |
+
17 6 17 1
|
| 51 |
+
18 6 18 1
|
| 52 |
+
19 6 19 1
|
| 53 |
+
20 8 20 1
|
| 54 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 55 |
+
1 QUS 1
|
| 56 |
+
|
1p1o/1p1o_ligand.sdf
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1p1o_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.8140 1.2690 18.5500 C 0 0 0 0 0
|
| 6 |
+
14.6700 1.5780 17.0550 C 0 0 0 0 0
|
| 7 |
+
16.0570 2.0870 16.6370 C 0 0 0 0 0
|
| 8 |
+
16.5890 0.3950 14.8250 C 0 0 0 0 0
|
| 9 |
+
15.8780 1.6490 13.0980 C 0 0 0 0 0
|
| 10 |
+
13.5190 2.5360 16.9410 N 0 3 0 0 0
|
| 11 |
+
16.3790 1.6670 15.2710 N 0 0 0 0 0
|
| 12 |
+
16.2850 0.4170 13.5050 N 0 0 0 0 0
|
| 13 |
+
13.9960 1.7570 19.3480 O 0 0 0 0 0
|
| 14 |
+
15.7640 0.5270 18.8920 O 0 0 0 0 0
|
| 15 |
+
16.9670 -0.5020 15.5150 O 0 0 0 0 0
|
| 16 |
+
15.5250 2.0420 12.0010 O 0 0 0 0 0
|
| 17 |
+
15.9150 2.4860 14.1900 O 0 0 0 0 0
|
| 18 |
+
14.4228 0.7556 16.3837 H 0 0 0 0 0
|
| 19 |
+
16.8018 1.6716 17.3159 H 0 0 0 0 0
|
| 20 |
+
16.0573 3.1762 16.6778 H 0 0 0 0 0
|
| 21 |
+
12.6626 2.0748 17.2481 H 0 0 0 0 0
|
| 22 |
+
13.6971 3.3509 17.5280 H 0 0 0 0 0
|
| 23 |
+
13.4183 2.8306 15.9697 H 0 0 0 0 0
|
| 24 |
+
16.3533 -0.3938 12.8899 H 0 0 0 0 0
|
| 25 |
+
16.2634 0.2692 18.1137 H 0 0 0 0 0
|
| 26 |
+
2 1 1 0 0 0
|
| 27 |
+
1 9 2 0 0 0
|
| 28 |
+
1 10 1 0 0 0
|
| 29 |
+
3 2 1 0 0 0
|
| 30 |
+
2 6 1 0 0 0
|
| 31 |
+
7 3 1 0 0 0
|
| 32 |
+
13 7 1 0 0 0
|
| 33 |
+
5 13 1 0 0 0
|
| 34 |
+
5 12 2 0 0 0
|
| 35 |
+
4 11 2 0 0 0
|
| 36 |
+
8 5 1 0 0 0
|
| 37 |
+
8 4 1 0 0 0
|
| 38 |
+
7 4 1 0 0 0
|
| 39 |
+
2 14 1 0 0 0
|
| 40 |
+
3 15 1 0 0 0
|
| 41 |
+
3 16 1 0 0 0
|
| 42 |
+
6 17 1 0 0 0
|
| 43 |
+
6 18 1 0 0 0
|
| 44 |
+
6 19 1 0 0 0
|
| 45 |
+
8 20 1 0 0 0
|
| 46 |
+
10 21 1 0 0 0
|
| 47 |
+
M END
|
| 48 |
+
$$$$
|