Add batch 196
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1fcy/1fcy_ligand.mol2 +127 -0
- 1fcy/1fcy_ligand.sdf +119 -0
- 1fcy/1fcy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fcy/1fcy_protein_processed_fix.pdb +0 -0
- 1h3b/1h3b_ligand.mol2 +130 -0
- 1h3b/1h3b_ligand.sdf +120 -0
- 1h3b/1h3b_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1h3b/1h3b_protein_processed_fix.pdb +0 -0
- 1ikv/1ikv_ligand.mol2 +78 -0
- 1ikv/1ikv_ligand.sdf +68 -0
- 1ikv/1ikv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ikv/1ikv_protein_processed_fix.pdb +0 -0
- 1km3/1km3_ligand.mol2 +79 -0
- 1km3/1km3_ligand.sdf +73 -0
- 1km3/1km3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1km3/1km3_protein_processed_fix.pdb +0 -0
- 1lyx/1lyx_ligand.mol2 +37 -0
- 1lyx/1lyx_ligand.sdf +33 -0
- 1lyx/1lyx_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lyx/1lyx_protein_processed_fix.pdb +0 -0
- 1m5f/1m5f_ligand.mol2 +64 -0
- 1m5f/1m5f_ligand.sdf +58 -0
- 1m5f/1m5f_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1m5f/1m5f_protein_processed_fix.pdb +0 -0
- 1o0h/1o0h_protein_esmfold_aligned_tr_fix.pdb +962 -0
- 1o0h/1o0h_protein_processed_fix.pdb +0 -0
- 1oss/1oss_ligand.mol2 +52 -0
- 1oss/1oss_ligand.sdf +40 -0
- 1oss/1oss_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oss/1oss_protein_processed_fix.pdb +0 -0
- 1sdu/1sdu_ligand.mol2 +208 -0
- 1sdu/1sdu_ligand.sdf +198 -0
- 1sdu/1sdu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1sdu/1sdu_protein_processed_fix.pdb +0 -0
- 1sqp/1sqp_ligand.mol2 +149 -0
- 1sqp/1sqp_ligand.sdf +139 -0
- 1sqp/1sqp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1sqp/1sqp_protein_processed_fix.pdb +0 -0
- 1xq0/1xq0_ligand.mol2 +98 -0
- 1xq0/1xq0_ligand.sdf +88 -0
- 1xq0/1xq0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1xq0/1xq0_protein_processed_fix.pdb +0 -0
- 1zd4/1zd4_ligand.mol2 +98 -0
- 1zd4/1zd4_ligand.sdf +90 -0
- 1zd4/1zd4_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1zd4/1zd4_protein_processed_fix.pdb +0 -0
- 2bv4/2bv4_ligand.mol2 +70 -0
- 2bv4/2bv4_ligand.sdf +60 -0
- 2bv4/2bv4_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2bv4/2bv4_protein_processed_fix.pdb +0 -0
1fcy/1fcy_ligand.mol2
ADDED
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@@ -0,0 +1,127 @@
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| 1 |
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###
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### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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###
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@<TRIPOS>MOLECULE
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1fcy_ligand
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| 7 |
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54 57 1 0 0
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| 8 |
+
SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
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| 13 |
+
1 C1 34.6330 18.3790 88.3370 C.2 1 564 0.0637
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| 14 |
+
2 C2 35.5520 17.4410 87.7130 C.ar 1 564 0.0122
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| 15 |
+
3 C3 35.6220 16.1120 88.2530 C.ar 1 564 -0.0465
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| 16 |
+
4 C4 36.5060 15.2120 87.6690 C.ar 1 564 -0.0495
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| 17 |
+
5 C5 37.3130 15.5740 86.5590 C.ar 1 564 -0.0098
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| 18 |
+
6 C10 37.2340 16.8700 86.0530 C.ar 1 564 -0.0111
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| 19 |
+
7 C11 36.3560 17.8050 86.6300 C.ar 1 564 -0.0374
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| 20 |
+
8 C15 42.7800 13.8630 81.8470 C.ar 1 564 -0.0279
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| 21 |
+
9 C16 43.1920 13.0000 80.6640 C.3 1 564 -0.0323
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| 22 |
+
10 C17 44.6050 13.3080 80.2110 C.3 1 564 -0.0737
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| 23 |
+
11 C18 45.0020 14.7270 80.2690 C.3 1 564 -0.0735
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| 24 |
+
12 C19 44.8770 15.3370 81.6410 C.3 1 564 -0.0319
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| 25 |
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13 C20 43.5400 14.9400 82.3100 C.ar 1 564 -0.0297
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| 26 |
+
14 C23 42.2110 13.2960 79.5200 C.3 1 564 -0.0795
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| 27 |
+
15 C24 43.1640 11.5340 81.0310 C.3 1 564 -0.0795
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| 28 |
+
16 C25 44.8570 16.8250 81.3310 C.3 1 564 -0.0792
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| 29 |
+
17 C26 46.0300 15.0210 82.6060 C.3 1 564 -0.0792
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| 30 |
+
18 O1 34.1880 18.1160 89.4160 O.co2 1 564 -0.5603
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| 31 |
+
19 O2 34.3400 19.4520 87.6620 O.co2 1 564 -0.5603
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| 32 |
+
20 C6 38.2000 14.6500 85.9490 C.ar 1 564 -0.0329
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| 33 |
+
21 C7 39.0090 14.9880 84.8700 C.ar 1 564 0.0402
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| 34 |
+
22 C8 38.8870 16.3130 84.3900 C.ar 1 564 -0.0435
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| 35 |
+
23 C9 38.0310 17.2340 84.9560 C.ar 1 564 -0.0495
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| 36 |
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24 C13 41.1550 14.3290 83.5980 C.ar 1 564 0.0911
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| 37 |
+
25 C14 41.5880 13.5660 82.4990 C.ar 1 564 0.0045
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| 38 |
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26 C21 43.1150 15.6960 83.4000 C.ar 1 564 -0.0090
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| 39 |
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27 C22 41.9660 15.3780 84.0030 C.ar 1 564 0.0126
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| 40 |
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28 C12 39.9170 13.9910 84.2450 C.2 1 564 0.1863
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| 41 |
+
29 O3 39.5140 12.7970 84.3100 O.2 1 564 -0.3544
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| 42 |
+
30 H1 35.0025 15.8188 89.0929 H 1 564 0.0645
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| 43 |
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31 H2 36.5809 14.2083 88.0716 H 1 564 0.0639
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| 44 |
+
32 H3 36.3029 18.8122 86.2328 H 1 564 0.0671
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| 45 |
+
33 H4 44.7063 12.9715 79.1687 H 1 564 0.0177
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| 46 |
+
34 H5 45.2960 12.7378 80.8492 H 1 564 0.0177
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| 47 |
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35 H6 44.3624 15.2948 79.5773 H 1 564 0.0178
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| 48 |
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36 H7 46.0510 14.8072 79.9479 H 1 564 0.0178
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| 49 |
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37 H8 41.1856 13.0723 79.8493 H 1 564 0.0148
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| 50 |
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38 H9 42.4617 12.6702 78.6508 H 1 564 0.0148
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| 51 |
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39 H10 42.2830 14.3575 79.2406 H 1 564 0.0148
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| 52 |
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40 H11 42.1535 11.2597 81.3682 H 1 564 0.0148
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| 53 |
+
41 H12 43.8845 11.3448 81.8403 H 1 564 0.0148
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| 54 |
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42 H13 43.4334 10.9306 80.1516 H 1 564 0.0148
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| 55 |
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43 H14 44.7671 17.3936 82.2683 H 1 564 0.0148
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| 56 |
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44 H15 43.9997 17.0526 80.6805 H 1 564 0.0148
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| 57 |
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45 H16 45.7898 17.1057 80.8200 H 1 564 0.0148
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| 58 |
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46 H17 46.0389 13.9433 82.8262 H 1 564 0.0148
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| 59 |
+
47 H18 45.8913 15.5849 83.5402 H 1 564 0.0148
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| 60 |
+
48 H19 46.9853 15.3084 82.1426 H 1 564 0.0148
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| 61 |
+
49 H20 38.2489 13.6401 86.3398 H 1 564 0.0698
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| 62 |
+
50 H21 39.4911 16.6167 83.5427 H 1 564 0.0654
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| 63 |
+
51 H22 37.9734 18.2391 84.5540 H 1 564 0.0634
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| 64 |
+
52 H23 40.9839 12.7342 82.1550 H 1 564 0.1026
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| 65 |
+
53 H24 43.7085 16.5311 83.7542 H 1 564 0.0980
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| 66 |
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54 H25 41.6512 15.9715 84.8538 H 1 564 0.0969
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| 67 |
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@<TRIPOS>BOND
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| 68 |
+
1 1 19 ar
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| 69 |
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2 1 18 ar
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| 70 |
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3 1 2 1
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| 71 |
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4 2 7 ar
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| 72 |
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5 2 3 ar
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| 73 |
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6 3 4 ar
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| 74 |
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7 4 5 ar
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| 75 |
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8 5 20 ar
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| 76 |
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9 5 6 ar
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| 77 |
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10 6 23 ar
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| 78 |
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11 6 7 ar
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| 79 |
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12 23 22 ar
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| 80 |
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13 22 21 ar
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| 81 |
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14 21 28 1
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| 82 |
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15 21 20 ar
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| 83 |
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16 28 29 2
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| 84 |
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17 28 24 1
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| 85 |
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18 24 27 ar
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| 86 |
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19 24 25 ar
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| 87 |
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20 25 8 ar
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| 88 |
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21 8 13 ar
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| 89 |
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22 8 9 1
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| 90 |
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23 9 15 1
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| 91 |
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24 9 14 1
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| 92 |
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25 9 10 1
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| 93 |
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26 10 11 1
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| 94 |
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27 11 12 1
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| 95 |
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28 12 17 1
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| 96 |
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29 12 16 1
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| 97 |
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30 12 13 1
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| 98 |
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31 13 26 ar
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| 99 |
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32 26 27 ar
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| 100 |
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33 3 30 1
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| 101 |
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34 4 31 1
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| 102 |
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35 7 32 1
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| 103 |
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36 10 33 1
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| 104 |
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37 10 34 1
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| 105 |
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38 11 35 1
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| 106 |
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39 11 36 1
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| 107 |
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40 14 37 1
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| 108 |
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41 14 38 1
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| 109 |
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42 14 39 1
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| 110 |
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43 15 40 1
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| 111 |
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44 15 41 1
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| 112 |
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45 15 42 1
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| 113 |
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46 16 43 1
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| 114 |
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47 16 44 1
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| 115 |
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48 16 45 1
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| 116 |
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49 17 46 1
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| 117 |
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50 17 47 1
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| 118 |
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51 17 48 1
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| 119 |
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52 20 49 1
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| 120 |
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53 22 50 1
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| 121 |
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54 23 51 1
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| 122 |
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55 25 52 1
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| 123 |
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56 26 53 1
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| 124 |
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57 27 54 1
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| 125 |
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@<TRIPOS>SUBSTRUCTURE
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| 126 |
+
1 564 1
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| 127 |
+
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1fcy/1fcy_ligand.sdf
ADDED
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@@ -0,0 +1,119 @@
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| 1 |
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1fcy_ligand
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| 2 |
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-I-interpret-
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| 3 |
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| 4 |
+
55 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
34.6330 18.3790 88.3370 C 0 0 0 0 0
|
| 6 |
+
35.5520 17.4410 87.7130 C 0 0 0 0 0
|
| 7 |
+
35.6220 16.1120 88.2530 C 0 0 0 0 0
|
| 8 |
+
36.5060 15.2120 87.6690 C 0 0 0 0 0
|
| 9 |
+
37.3130 15.5740 86.5590 C 0 0 0 0 0
|
| 10 |
+
37.2340 16.8700 86.0530 C 0 0 0 0 0
|
| 11 |
+
36.3560 17.8050 86.6300 C 0 0 0 0 0
|
| 12 |
+
42.7800 13.8630 81.8470 C 0 0 0 0 0
|
| 13 |
+
43.1920 13.0000 80.6640 C 0 0 0 0 0
|
| 14 |
+
44.6050 13.3080 80.2110 C 0 0 0 0 0
|
| 15 |
+
45.0020 14.7270 80.2690 C 0 0 0 0 0
|
| 16 |
+
44.8770 15.3370 81.6410 C 0 0 0 0 0
|
| 17 |
+
43.5400 14.9400 82.3100 C 0 0 0 0 0
|
| 18 |
+
42.2110 13.2960 79.5200 C 0 0 0 0 0
|
| 19 |
+
43.1640 11.5340 81.0310 C 0 0 0 0 0
|
| 20 |
+
44.8570 16.8250 81.3310 C 0 0 0 0 0
|
| 21 |
+
46.0300 15.0210 82.6060 C 0 0 0 0 0
|
| 22 |
+
34.1880 18.1160 89.4160 O 0 0 0 0 0
|
| 23 |
+
34.3400 19.4520 87.6620 O 0 0 0 0 0
|
| 24 |
+
38.2000 14.6500 85.9490 C 0 0 0 0 0
|
| 25 |
+
39.0090 14.9880 84.8700 C 0 0 0 0 0
|
| 26 |
+
38.8870 16.3130 84.3900 C 0 0 0 0 0
|
| 27 |
+
38.0310 17.2340 84.9560 C 0 0 0 0 0
|
| 28 |
+
41.1550 14.3290 83.5980 C 0 0 0 0 0
|
| 29 |
+
41.5880 13.5660 82.4990 C 0 0 0 0 0
|
| 30 |
+
43.1150 15.6960 83.4000 C 0 0 0 0 0
|
| 31 |
+
41.9660 15.3780 84.0030 C 0 0 0 0 0
|
| 32 |
+
39.9170 13.9910 84.2450 C 0 0 0 0 0
|
| 33 |
+
39.5140 12.7970 84.3100 O 0 0 0 0 0
|
| 34 |
+
34.9991 15.8172 89.0975 H 0 0 0 0 0
|
| 35 |
+
36.5813 14.2028 88.0738 H 0 0 0 0 0
|
| 36 |
+
36.3026 18.8178 86.2306 H 0 0 0 0 0
|
| 37 |
+
44.6633 13.0144 79.1629 H 0 0 0 0 0
|
| 38 |
+
45.2695 12.7742 80.8904 H 0 0 0 0 0
|
| 39 |
+
44.3357 15.2786 79.6058 H 0 0 0 0 0
|
| 40 |
+
46.0522 14.7830 79.9825 H 0 0 0 0 0
|
| 41 |
+
41.1980 13.0507 79.8391 H 0 0 0 0 0
|
| 42 |
+
42.2656 14.3533 79.2607 H 0 0 0 0 0
|
| 43 |
+
42.4756 12.6933 78.6511 H 0 0 0 0 0
|
| 44 |
+
43.8547 11.3537 81.8547 H 0 0 0 0 0
|
| 45 |
+
42.1546 11.2559 81.3340 H 0 0 0 0 0
|
| 46 |
+
43.4626 10.9389 80.1679 H 0 0 0 0 0
|
| 47 |
+
45.7817 17.1018 80.8246 H 0 0 0 0 0
|
| 48 |
+
44.0071 17.0491 80.6864 H 0 0 0 0 0
|
| 49 |
+
44.7679 17.3873 82.2605 H 0 0 0 0 0
|
| 50 |
+
46.0961 13.9426 82.7504 H 0 0 0 0 0
|
| 51 |
+
46.9654 15.3906 82.1858 H 0 0 0 0 0
|
| 52 |
+
45.8437 15.5064 83.5640 H 0 0 0 0 0
|
| 53 |
+
34.8163 19.4444 86.8285 H 0 0 0 0 0
|
| 54 |
+
38.2492 13.6345 86.3420 H 0 0 0 0 0
|
| 55 |
+
39.4944 16.6184 83.5380 H 0 0 0 0 0
|
| 56 |
+
37.9731 18.2446 84.5518 H 0 0 0 0 0
|
| 57 |
+
40.9806 12.7296 82.1531 H 0 0 0 0 0
|
| 58 |
+
43.7118 16.5357 83.7562 H 0 0 0 0 0
|
| 59 |
+
41.6495 15.9747 84.8585 H 0 0 0 0 0
|
| 60 |
+
1 19 1 0 0 0
|
| 61 |
+
1 18 2 0 0 0
|
| 62 |
+
1 2 1 0 0 0
|
| 63 |
+
2 7 4 0 0 0
|
| 64 |
+
2 3 4 0 0 0
|
| 65 |
+
3 4 4 0 0 0
|
| 66 |
+
4 5 4 0 0 0
|
| 67 |
+
5 20 4 0 0 0
|
| 68 |
+
5 6 4 0 0 0
|
| 69 |
+
6 23 4 0 0 0
|
| 70 |
+
6 7 4 0 0 0
|
| 71 |
+
23 22 4 0 0 0
|
| 72 |
+
22 21 4 0 0 0
|
| 73 |
+
21 28 1 0 0 0
|
| 74 |
+
21 20 4 0 0 0
|
| 75 |
+
28 29 2 0 0 0
|
| 76 |
+
28 24 1 0 0 0
|
| 77 |
+
24 27 4 0 0 0
|
| 78 |
+
24 25 4 0 0 0
|
| 79 |
+
25 8 4 0 0 0
|
| 80 |
+
8 13 4 0 0 0
|
| 81 |
+
8 9 1 0 0 0
|
| 82 |
+
9 15 1 0 0 0
|
| 83 |
+
9 14 1 0 0 0
|
| 84 |
+
9 10 1 0 0 0
|
| 85 |
+
10 11 1 0 0 0
|
| 86 |
+
11 12 1 0 0 0
|
| 87 |
+
12 17 1 0 0 0
|
| 88 |
+
12 16 1 0 0 0
|
| 89 |
+
12 13 1 0 0 0
|
| 90 |
+
13 26 4 0 0 0
|
| 91 |
+
26 27 4 0 0 0
|
| 92 |
+
3 30 1 0 0 0
|
| 93 |
+
4 31 1 0 0 0
|
| 94 |
+
7 32 1 0 0 0
|
| 95 |
+
10 33 1 0 0 0
|
| 96 |
+
10 34 1 0 0 0
|
| 97 |
+
11 35 1 0 0 0
|
| 98 |
+
11 36 1 0 0 0
|
| 99 |
+
14 37 1 0 0 0
|
| 100 |
+
14 38 1 0 0 0
|
| 101 |
+
14 39 1 0 0 0
|
| 102 |
+
15 40 1 0 0 0
|
| 103 |
+
15 41 1 0 0 0
|
| 104 |
+
15 42 1 0 0 0
|
| 105 |
+
16 43 1 0 0 0
|
| 106 |
+
16 44 1 0 0 0
|
| 107 |
+
16 45 1 0 0 0
|
| 108 |
+
17 46 1 0 0 0
|
| 109 |
+
17 47 1 0 0 0
|
| 110 |
+
17 48 1 0 0 0
|
| 111 |
+
19 49 1 0 0 0
|
| 112 |
+
20 50 1 0 0 0
|
| 113 |
+
22 51 1 0 0 0
|
| 114 |
+
23 52 1 0 0 0
|
| 115 |
+
25 53 1 0 0 0
|
| 116 |
+
26 54 1 0 0 0
|
| 117 |
+
27 55 1 0 0 0
|
| 118 |
+
M END
|
| 119 |
+
$$$$
|
1fcy/1fcy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fcy/1fcy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h3b/1h3b_ligand.mol2
ADDED
|
@@ -0,0 +1,130 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1h3b_ligand
|
| 7 |
+
56 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C3A 63.5350 67.5640 58.0500 C.2 1 R46 -0.1125
|
| 14 |
+
2 C2A 63.3640 68.8740 58.2570 C.2 1 R46 -0.0447
|
| 15 |
+
3 C1A 62.0090 69.5080 58.4530 C.3 1 R46 -0.0043
|
| 16 |
+
4 N1 62.0400 70.6380 59.4220 N.4 1 R46 0.2462
|
| 17 |
+
5 C1B 62.2070 70.2270 60.8510 C.3 1 R46 -0.0305
|
| 18 |
+
6 C2B 62.2050 71.3570 61.9130 C.3 1 R46 -0.0125
|
| 19 |
+
7 C3B 63.4780 71.3250 62.8160 C.3 1 R46 -0.0482
|
| 20 |
+
8 C4B 63.6480 70.0070 63.6460 C.3 1 R46 -0.0504
|
| 21 |
+
9 C5B 62.3510 69.5920 64.4220 C.3 1 R46 -0.0247
|
| 22 |
+
10 C6B 62.4860 69.7140 65.9620 C.3 1 R46 0.0723
|
| 23 |
+
11 O 63.7090 69.0920 66.3980 O.3 1 R46 -0.3128
|
| 24 |
+
12 C1C 64.5150 69.6940 67.3780 C.ar 1 R46 0.0991
|
| 25 |
+
13 C2C 65.1610 70.9130 67.0510 C.ar 1 R46 -0.0249
|
| 26 |
+
14 C3C 65.9900 71.5690 68.0040 C.ar 1 R46 -0.0523
|
| 27 |
+
15 N2D 66.9900 73.1300 70.4060 N.2 1 R46 -0.2633
|
| 28 |
+
16 C3D 67.0920 71.7810 70.2660 C.2 1 R46 0.0558
|
| 29 |
+
17 C4C 66.1920 71.0230 69.3050 C.ar 1 R46 0.0016
|
| 30 |
+
18 C5C 65.5370 69.7880 69.6420 C.ar 1 R46 -0.0523
|
| 31 |
+
19 C6C 64.7060 69.1260 68.6910 C.ar 1 R46 -0.0249
|
| 32 |
+
20 C3P 68.0700 71.2510 71.0680 C.ar 1 R46 0.0277
|
| 33 |
+
21 C4D 68.4940 69.9050 71.2230 C.ar 1 R46 -0.0478
|
| 34 |
+
22 C5D 69.5250 69.6210 72.1180 C.ar 1 R46 -0.0525
|
| 35 |
+
23 S1D 67.9640 73.8700 71.4260 S.3 1 R46 -0.0044
|
| 36 |
+
24 C6D 70.1370 70.6600 72.8580 C.ar 1 R46 0.0131
|
| 37 |
+
25 C7D 69.7270 72.0000 72.7140 C.ar 1 R46 -0.0311
|
| 38 |
+
26 C7P 68.6840 72.3020 71.8120 C.ar 1 R46 0.0533
|
| 39 |
+
27 BR28 71.4810 70.2380 74.0180 Br 1 R46 -0.0468
|
| 40 |
+
28 C1E 60.8420 71.4920 59.2250 C.3 1 R46 -0.0415
|
| 41 |
+
29 H1 64.5374 67.1604 57.9147 H 1 R46 0.0292
|
| 42 |
+
30 H2 62.6719 66.9008 58.0167 H 1 R46 0.0292
|
| 43 |
+
31 H3 64.2448 69.5138 58.2855 H 1 R46 0.0725
|
| 44 |
+
32 H4 61.3127 68.7427 58.8265 H 1 R46 0.0997
|
| 45 |
+
33 H5 61.6531 69.8855 57.4830 H 1 R46 0.0997
|
| 46 |
+
34 H6 62.8470 71.1965 59.1922 H 1 R46 0.2047
|
| 47 |
+
35 H7 63.1666 69.6957 60.9336 H 1 R46 0.0814
|
| 48 |
+
36 H8 61.3846 69.5391 61.0968 H 1 R46 0.0814
|
| 49 |
+
37 H9 61.3162 71.2413 62.5507 H 1 R46 0.0317
|
| 50 |
+
38 H10 62.1621 72.3274 61.3967 H 1 R46 0.0317
|
| 51 |
+
39 H11 63.4231 72.1696 63.5186 H 1 R46 0.0267
|
| 52 |
+
40 H12 64.3610 71.4417 62.1706 H 1 R46 0.0267
|
| 53 |
+
41 H13 64.4585 70.1553 64.3747 H 1 R46 0.0266
|
| 54 |
+
42 H14 63.9184 69.1930 62.9573 H 1 R46 0.0266
|
| 55 |
+
43 H15 62.1170 68.5460 64.1748 H 1 R46 0.0291
|
| 56 |
+
44 H16 61.5256 70.2402 64.0924 H 1 R46 0.0291
|
| 57 |
+
45 H17 61.6317 69.2157 66.4436 H 1 R46 0.0618
|
| 58 |
+
46 H18 62.4970 70.7772 66.2440 H 1 R46 0.0618
|
| 59 |
+
47 H19 65.0225 71.3485 66.0680 H 1 R46 0.0564
|
| 60 |
+
48 H20 66.4762 72.5000 67.7357 H 1 R46 0.0651
|
| 61 |
+
49 H21 65.6761 69.3569 70.6268 H 1 R46 0.0651
|
| 62 |
+
50 H22 64.2171 68.1951 68.9545 H 1 R46 0.0564
|
| 63 |
+
51 H23 68.0238 69.1107 70.6547 H 1 R46 0.0661
|
| 64 |
+
52 H24 69.8595 68.5981 72.2475 H 1 R46 0.0602
|
| 65 |
+
53 H25 70.2048 72.7866 73.2867 H 1 R46 0.0612
|
| 66 |
+
54 H26 60.7597 71.7690 58.1636 H 1 R46 0.0778
|
| 67 |
+
55 H27 60.9363 72.4024 59.8352 H 1 R46 0.0778
|
| 68 |
+
56 H28 59.9423 70.9376 59.5301 H 1 R46 0.0778
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 2 1 2
|
| 71 |
+
2 3 2 1
|
| 72 |
+
3 4 3 1
|
| 73 |
+
4 5 4 1
|
| 74 |
+
5 4 28 1
|
| 75 |
+
6 6 5 1
|
| 76 |
+
7 7 6 1
|
| 77 |
+
8 8 7 1
|
| 78 |
+
9 9 8 1
|
| 79 |
+
10 10 9 1
|
| 80 |
+
11 11 10 1
|
| 81 |
+
12 12 11 1
|
| 82 |
+
13 13 12 ar
|
| 83 |
+
14 12 19 ar
|
| 84 |
+
15 14 13 ar
|
| 85 |
+
16 17 14 ar
|
| 86 |
+
17 16 15 2
|
| 87 |
+
18 15 23 1
|
| 88 |
+
19 16 17 1
|
| 89 |
+
20 16 20 1
|
| 90 |
+
21 17 18 ar
|
| 91 |
+
22 18 19 ar
|
| 92 |
+
23 20 21 ar
|
| 93 |
+
24 20 26 ar
|
| 94 |
+
25 21 22 ar
|
| 95 |
+
26 22 24 ar
|
| 96 |
+
27 23 26 1
|
| 97 |
+
28 24 25 ar
|
| 98 |
+
29 24 27 1
|
| 99 |
+
30 25 26 ar
|
| 100 |
+
31 1 29 1
|
| 101 |
+
32 1 30 1
|
| 102 |
+
33 2 31 1
|
| 103 |
+
34 3 32 1
|
| 104 |
+
35 3 33 1
|
| 105 |
+
36 4 34 1
|
| 106 |
+
37 5 35 1
|
| 107 |
+
38 5 36 1
|
| 108 |
+
39 6 37 1
|
| 109 |
+
40 6 38 1
|
| 110 |
+
41 7 39 1
|
| 111 |
+
42 7 40 1
|
| 112 |
+
43 8 41 1
|
| 113 |
+
44 8 42 1
|
| 114 |
+
45 9 43 1
|
| 115 |
+
46 9 44 1
|
| 116 |
+
47 10 45 1
|
| 117 |
+
48 10 46 1
|
| 118 |
+
49 13 47 1
|
| 119 |
+
50 14 48 1
|
| 120 |
+
51 18 49 1
|
| 121 |
+
52 19 50 1
|
| 122 |
+
53 21 51 1
|
| 123 |
+
54 22 52 1
|
| 124 |
+
55 25 53 1
|
| 125 |
+
56 28 54 1
|
| 126 |
+
57 28 55 1
|
| 127 |
+
58 28 56 1
|
| 128 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 129 |
+
1 R46 1
|
| 130 |
+
|
1h3b/1h3b_ligand.sdf
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1h3b_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
63.5350 67.5640 58.0500 C 0 0 0 0 0
|
| 6 |
+
63.3640 68.8740 58.2570 C 0 0 0 0 0
|
| 7 |
+
62.0090 69.5080 58.4530 C 0 0 0 0 0
|
| 8 |
+
62.0400 70.6380 59.4220 N 0 3 0 0 0
|
| 9 |
+
62.2070 70.2270 60.8510 C 0 0 0 0 0
|
| 10 |
+
62.2050 71.3570 61.9130 C 0 0 0 0 0
|
| 11 |
+
63.4780 71.3250 62.8160 C 0 0 0 0 0
|
| 12 |
+
63.6480 70.0070 63.6460 C 0 0 0 0 0
|
| 13 |
+
62.3510 69.5920 64.4220 C 0 0 0 0 0
|
| 14 |
+
62.4860 69.7140 65.9620 C 0 0 0 0 0
|
| 15 |
+
63.7090 69.0920 66.3980 O 0 0 0 0 0
|
| 16 |
+
64.5150 69.6940 67.3780 C 0 0 0 0 0
|
| 17 |
+
65.1610 70.9130 67.0510 C 0 0 0 0 0
|
| 18 |
+
65.9900 71.5690 68.0040 C 0 0 0 0 0
|
| 19 |
+
66.9900 73.1300 70.4060 N 0 0 0 0 0
|
| 20 |
+
67.0920 71.7810 70.2660 C 0 0 0 0 0
|
| 21 |
+
66.1920 71.0230 69.3050 C 0 0 0 0 0
|
| 22 |
+
65.5370 69.7880 69.6420 C 0 0 0 0 0
|
| 23 |
+
64.7060 69.1260 68.6910 C 0 0 0 0 0
|
| 24 |
+
68.0700 71.2510 71.0680 C 0 0 0 0 0
|
| 25 |
+
68.4940 69.9050 71.2230 C 0 0 0 0 0
|
| 26 |
+
69.5250 69.6210 72.1180 C 0 0 0 0 0
|
| 27 |
+
67.9640 73.8700 71.4260 S 0 0 0 0 0
|
| 28 |
+
70.1370 70.6600 72.8580 C 0 0 0 0 0
|
| 29 |
+
69.7270 72.0000 72.7140 C 0 0 0 0 0
|
| 30 |
+
68.6840 72.3020 71.8120 C 0 0 0 0 0
|
| 31 |
+
71.4810 70.2380 74.0180 Br 0 0 0 0 0
|
| 32 |
+
60.8420 71.4920 59.2250 C 0 0 0 0 0
|
| 33 |
+
62.6711 66.9002 58.0167 H 0 0 0 0 0
|
| 34 |
+
64.5383 67.1600 57.9146 H 0 0 0 0 0
|
| 35 |
+
64.2456 69.5143 58.2855 H 0 0 0 0 0
|
| 36 |
+
61.3364 68.7464 58.8475 H 0 0 0 0 0
|
| 37 |
+
61.6800 69.9004 57.4907 H 0 0 0 0 0
|
| 38 |
+
62.8822 71.1769 59.2203 H 0 0 0 0 0
|
| 39 |
+
63.1904 69.7612 60.9138 H 0 0 0 0 0
|
| 40 |
+
61.3466 69.5992 61.0827 H 0 0 0 0 0
|
| 41 |
+
61.3335 71.2179 62.5527 H 0 0 0 0 0
|
| 42 |
+
62.1863 72.3128 61.3893 H 0 0 0 0 0
|
| 43 |
+
63.3851 72.1434 63.5299 H 0 0 0 0 0
|
| 44 |
+
64.3415 71.4011 62.1552 H 0 0 0 0 0
|
| 45 |
+
64.4319 70.1805 64.3832 H 0 0 0 0 0
|
| 46 |
+
63.8844 69.2052 62.9465 H 0 0 0 0 0
|
| 47 |
+
62.1527 68.5451 64.1924 H 0 0 0 0 0
|
| 48 |
+
61.5525 70.2646 64.1088 H 0 0 0 0 0
|
| 49 |
+
61.6406 69.2166 66.4373 H 0 0 0 0 0
|
| 50 |
+
62.5004 70.7681 66.2390 H 0 0 0 0 0
|
| 51 |
+
65.0218 71.3509 66.0626 H 0 0 0 0 0
|
| 52 |
+
66.4789 72.5051 67.7342 H 0 0 0 0 0
|
| 53 |
+
65.6769 69.3545 70.6323 H 0 0 0 0 0
|
| 54 |
+
64.2144 68.1899 68.9559 H 0 0 0 0 0
|
| 55 |
+
68.0212 69.1063 70.6515 H 0 0 0 0 0
|
| 56 |
+
69.8614 68.5924 72.2482 H 0 0 0 0 0
|
| 57 |
+
70.2074 72.7910 73.2899 H 0 0 0 0 0
|
| 58 |
+
59.9512 70.9415 59.5277 H 0 0 0 0 0
|
| 59 |
+
60.9366 72.3936 59.8302 H 0 0 0 0 0
|
| 60 |
+
60.7615 71.7657 58.1730 H 0 0 0 0 0
|
| 61 |
+
2 1 2 0 0 0
|
| 62 |
+
3 2 1 0 0 0
|
| 63 |
+
4 3 1 0 0 0
|
| 64 |
+
5 4 1 0 0 0
|
| 65 |
+
4 28 1 0 0 0
|
| 66 |
+
6 5 1 0 0 0
|
| 67 |
+
7 6 1 0 0 0
|
| 68 |
+
8 7 1 0 0 0
|
| 69 |
+
9 8 1 0 0 0
|
| 70 |
+
10 9 1 0 0 0
|
| 71 |
+
11 10 1 0 0 0
|
| 72 |
+
12 11 1 0 0 0
|
| 73 |
+
13 12 4 0 0 0
|
| 74 |
+
12 19 4 0 0 0
|
| 75 |
+
14 13 4 0 0 0
|
| 76 |
+
17 14 4 0 0 0
|
| 77 |
+
16 15 4 0 0 0
|
| 78 |
+
15 23 4 0 0 0
|
| 79 |
+
16 17 1 0 0 0
|
| 80 |
+
16 20 4 0 0 0
|
| 81 |
+
17 18 4 0 0 0
|
| 82 |
+
18 19 4 0 0 0
|
| 83 |
+
20 21 4 0 0 0
|
| 84 |
+
20 26 4 0 0 0
|
| 85 |
+
21 22 4 0 0 0
|
| 86 |
+
22 24 4 0 0 0
|
| 87 |
+
23 26 4 0 0 0
|
| 88 |
+
24 25 4 0 0 0
|
| 89 |
+
24 27 1 0 0 0
|
| 90 |
+
25 26 4 0 0 0
|
| 91 |
+
1 29 1 0 0 0
|
| 92 |
+
1 30 1 0 0 0
|
| 93 |
+
2 31 1 0 0 0
|
| 94 |
+
3 32 1 0 0 0
|
| 95 |
+
3 33 1 0 0 0
|
| 96 |
+
4 34 1 0 0 0
|
| 97 |
+
5 35 1 0 0 0
|
| 98 |
+
5 36 1 0 0 0
|
| 99 |
+
6 37 1 0 0 0
|
| 100 |
+
6 38 1 0 0 0
|
| 101 |
+
7 39 1 0 0 0
|
| 102 |
+
7 40 1 0 0 0
|
| 103 |
+
8 41 1 0 0 0
|
| 104 |
+
8 42 1 0 0 0
|
| 105 |
+
9 43 1 0 0 0
|
| 106 |
+
9 44 1 0 0 0
|
| 107 |
+
10 45 1 0 0 0
|
| 108 |
+
10 46 1 0 0 0
|
| 109 |
+
13 47 1 0 0 0
|
| 110 |
+
14 48 1 0 0 0
|
| 111 |
+
18 49 1 0 0 0
|
| 112 |
+
19 50 1 0 0 0
|
| 113 |
+
21 51 1 0 0 0
|
| 114 |
+
22 52 1 0 0 0
|
| 115 |
+
25 53 1 0 0 0
|
| 116 |
+
28 54 1 0 0 0
|
| 117 |
+
28 55 1 0 0 0
|
| 118 |
+
28 56 1 0 0 0
|
| 119 |
+
M END
|
| 120 |
+
$$$$
|
1h3b/1h3b_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h3b/1h3b_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ikv/1ikv_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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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 |
+
1ikv_ligand
|
| 7 |
+
30 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CL -7.0660 145.9570 174.8140 Cl 1 EFZ -0.0730
|
| 14 |
+
2 F1 -12.2330 145.0560 174.0300 F 1 EFZ -0.1783
|
| 15 |
+
3 F2 -12.0380 144.7650 171.7930 F 1 EFZ -0.1783
|
| 16 |
+
4 F3 -13.3770 143.3890 172.9930 F 1 EFZ -0.1783
|
| 17 |
+
5 O1 -11.1220 141.2380 170.3250 O.2 1 EFZ -0.3579
|
| 18 |
+
6 O2 -11.1360 141.8690 172.4590 O.3 1 EFZ -0.2819
|
| 19 |
+
7 N -9.5190 142.7610 170.8650 N.am 1 EFZ -0.1817
|
| 20 |
+
8 C1 -8.8860 143.5780 171.8390 C.ar 1 EFZ 0.1092
|
| 21 |
+
9 C2 -7.6080 144.1720 171.5940 C.ar 1 EFZ -0.0056
|
| 22 |
+
10 C3 -6.9810 144.9840 172.5970 C.ar 1 EFZ -0.0323
|
| 23 |
+
11 C4 -7.6330 145.2050 173.8470 C.ar 1 EFZ 0.0535
|
| 24 |
+
12 C5 -8.9110 144.6110 174.0770 C.ar 1 EFZ -0.0357
|
| 25 |
+
13 C6 -9.5710 143.7890 173.0850 C.ar 1 EFZ 0.0186
|
| 26 |
+
14 C7 -10.9740 143.0950 173.2600 C.3 1 EFZ 0.2204
|
| 27 |
+
15 C8 -11.0730 142.5760 174.6330 C.1 1 EFZ -0.1135
|
| 28 |
+
16 C9 -11.2490 142.1770 175.9090 C.1 1 EFZ -0.1095
|
| 29 |
+
17 C10 -11.4190 141.6750 177.2610 C.3 1 EFZ 0.0197
|
| 30 |
+
18 C11 -11.0230 140.3290 177.7300 C.3 1 EFZ -0.0382
|
| 31 |
+
19 C12 -10.0370 141.5250 177.9300 C.3 1 EFZ -0.0382
|
| 32 |
+
20 C13 -12.1820 144.1100 173.0170 C.3 1 EFZ 0.3959
|
| 33 |
+
21 C14 -10.6150 141.9250 171.1980 C.2 1 EFZ 0.3598
|
| 34 |
+
22 H1 -9.1842 142.7756 169.9228 H 1 EFZ 0.2526
|
| 35 |
+
23 H2 -7.1104 144.0077 170.6451 H 1 EFZ 0.0600
|
| 36 |
+
24 H3 -6.0117 145.4298 172.4052 H 1 EFZ 0.0805
|
| 37 |
+
25 H4 -9.4039 144.7815 175.0273 H 1 EFZ 0.0777
|
| 38 |
+
26 H5 -12.2742 142.1641 177.7503 H 1 EFZ 0.0433
|
| 39 |
+
27 H6 -10.7875 139.5417 176.9988 H 1 EFZ 0.0277
|
| 40 |
+
28 H7 -11.5259 139.8825 178.6005 H 1 EFZ 0.0277
|
| 41 |
+
29 H8 -9.8548 141.9366 178.9337 H 1 EFZ 0.0277
|
| 42 |
+
30 H9 -9.1165 141.5958 177.3320 H 1 EFZ 0.0277
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 11 1 1
|
| 45 |
+
2 20 2 1
|
| 46 |
+
3 20 3 1
|
| 47 |
+
4 20 4 1
|
| 48 |
+
5 21 5 2
|
| 49 |
+
6 14 6 1
|
| 50 |
+
7 6 21 1
|
| 51 |
+
8 8 7 1
|
| 52 |
+
9 21 7 am
|
| 53 |
+
10 8 9 ar
|
| 54 |
+
11 13 8 ar
|
| 55 |
+
12 9 10 ar
|
| 56 |
+
13 11 10 ar
|
| 57 |
+
14 12 11 ar
|
| 58 |
+
15 13 12 ar
|
| 59 |
+
16 14 13 1
|
| 60 |
+
17 14 15 1
|
| 61 |
+
18 14 20 1
|
| 62 |
+
19 15 16 3
|
| 63 |
+
20 16 17 1
|
| 64 |
+
21 17 18 1
|
| 65 |
+
22 17 19 1
|
| 66 |
+
23 18 19 1
|
| 67 |
+
24 7 22 1
|
| 68 |
+
25 9 23 1
|
| 69 |
+
26 10 24 1
|
| 70 |
+
27 12 25 1
|
| 71 |
+
28 17 26 1
|
| 72 |
+
29 18 27 1
|
| 73 |
+
30 18 28 1
|
| 74 |
+
31 19 29 1
|
| 75 |
+
32 19 30 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 EFZ 1
|
| 78 |
+
|
1ikv/1ikv_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ikv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.0660 145.9570 174.8140 Cl 0 0 0 0 0
|
| 6 |
+
-12.2330 145.0560 174.0300 F 0 0 0 0 0
|
| 7 |
+
-12.0380 144.7650 171.7930 F 0 0 0 0 0
|
| 8 |
+
-13.3770 143.3890 172.9930 F 0 0 0 0 0
|
| 9 |
+
-11.1220 141.2380 170.3250 O 0 0 0 0 0
|
| 10 |
+
-11.1360 141.8690 172.4590 O 0 0 0 0 0
|
| 11 |
+
-9.5190 142.7610 170.8650 N 0 0 0 0 0
|
| 12 |
+
-8.8860 143.5780 171.8390 C 0 0 0 0 0
|
| 13 |
+
-7.6080 144.1720 171.5940 C 0 0 0 0 0
|
| 14 |
+
-6.9810 144.9840 172.5970 C 0 0 0 0 0
|
| 15 |
+
-7.6330 145.2050 173.8470 C 0 0 0 0 0
|
| 16 |
+
-8.9110 144.6110 174.0770 C 0 0 0 0 0
|
| 17 |
+
-9.5710 143.7890 173.0850 C 0 0 0 0 0
|
| 18 |
+
-10.9740 143.0950 173.2600 C 0 0 0 0 0
|
| 19 |
+
-11.0730 142.5760 174.6330 C 0 0 0 0 0
|
| 20 |
+
-11.2490 142.1770 175.9090 C 0 0 0 0 0
|
| 21 |
+
-11.4190 141.6750 177.2610 C 0 0 0 0 0
|
| 22 |
+
-11.0230 140.3290 177.7300 C 0 0 0 0 0
|
| 23 |
+
-10.0370 141.5250 177.9300 C 0 0 0 0 0
|
| 24 |
+
-12.1820 144.1100 173.0170 C 0 0 0 0 0
|
| 25 |
+
-10.6150 141.9250 171.1980 C 0 0 0 0 0
|
| 26 |
+
-9.1775 142.7759 169.9040 H 0 0 0 0 0
|
| 27 |
+
-7.1076 144.0068 170.6398 H 0 0 0 0 0
|
| 28 |
+
-6.0063 145.4322 172.4042 H 0 0 0 0 0
|
| 29 |
+
-9.4067 144.7825 175.0325 H 0 0 0 0 0
|
| 30 |
+
-12.3800 142.1713 177.3963 H 0 0 0 0 0
|
| 31 |
+
-10.9940 139.3113 177.3407 H 0 0 0 0 0
|
| 32 |
+
-11.4479 139.5208 178.3254 H 0 0 0 0 0
|
| 33 |
+
-9.4183 141.9876 178.6990 H 0 0 0 0 0
|
| 34 |
+
-8.9915 141.7906 177.7732 H 0 0 0 0 0
|
| 35 |
+
11 1 1 0 0 0
|
| 36 |
+
20 2 1 0 0 0
|
| 37 |
+
20 3 1 0 0 0
|
| 38 |
+
20 4 1 0 0 0
|
| 39 |
+
21 5 2 0 0 0
|
| 40 |
+
14 6 1 0 0 0
|
| 41 |
+
6 21 1 0 0 0
|
| 42 |
+
8 7 1 0 0 0
|
| 43 |
+
21 7 1 0 0 0
|
| 44 |
+
8 9 4 0 0 0
|
| 45 |
+
13 8 4 0 0 0
|
| 46 |
+
9 10 4 0 0 0
|
| 47 |
+
11 10 4 0 0 0
|
| 48 |
+
12 11 4 0 0 0
|
| 49 |
+
13 12 4 0 0 0
|
| 50 |
+
14 13 1 0 0 0
|
| 51 |
+
14 15 1 0 0 0
|
| 52 |
+
14 20 1 0 0 0
|
| 53 |
+
15 16 3 0 0 0
|
| 54 |
+
16 17 1 0 0 0
|
| 55 |
+
17 18 1 0 0 0
|
| 56 |
+
17 19 1 0 0 0
|
| 57 |
+
18 19 1 0 0 0
|
| 58 |
+
7 22 1 0 0 0
|
| 59 |
+
9 23 1 0 0 0
|
| 60 |
+
10 24 1 0 0 0
|
| 61 |
+
12 25 1 0 0 0
|
| 62 |
+
17 26 1 0 0 0
|
| 63 |
+
18 27 1 0 0 0
|
| 64 |
+
18 28 1 0 0 0
|
| 65 |
+
19 29 1 0 0 0
|
| 66 |
+
19 30 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
1ikv/1ikv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ikv/1ikv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1km3/1km3_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1km3_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 41.8290 40.0250 37.4900 N.am 1 UP6 -0.0895
|
| 14 |
+
2 C2 42.7360 39.2350 36.7940 C.2 1 UP6 0.3448
|
| 15 |
+
3 N3 44.0550 39.5630 36.9940 N.am 1 UP6 -0.1783
|
| 16 |
+
4 C4 44.5260 40.5920 37.8110 C.2 1 UP6 0.2283
|
| 17 |
+
5 C5 43.5220 41.3400 38.4640 C.2 1 UP6 0.1074
|
| 18 |
+
6 N6 42.2510 41.0510 38.2980 N.2 1 UP6 -0.1511
|
| 19 |
+
7 O2 42.3560 38.3450 36.1020 O.2 1 UP6 -0.3820
|
| 20 |
+
8 O4 45.7120 40.7650 37.9090 O.2 1 UP6 -0.3896
|
| 21 |
+
9 C1' 40.4060 39.7740 37.4000 C.3 1 UP6 0.2182
|
| 22 |
+
10 C2' 39.7040 39.8030 36.0620 C.3 1 UP6 0.1395
|
| 23 |
+
11 C3' 38.5490 38.8440 36.2720 C.3 1 UP6 0.1149
|
| 24 |
+
12 C4' 39.1150 37.8470 37.2340 C.3 1 UP6 0.1182
|
| 25 |
+
13 O2' 39.2910 41.1170 35.6940 O.3 1 UP6 -0.3836
|
| 26 |
+
14 O3' 37.4240 39.5410 36.8350 O.3 1 UP6 -0.3864
|
| 27 |
+
15 O4' 40.0830 38.5570 38.0060 O.3 1 UP6 -0.3358
|
| 28 |
+
16 C5' 39.7500 36.5800 36.7100 C.3 1 UP6 0.1071
|
| 29 |
+
17 O5' 38.8170 35.9480 35.8240 O.3 1 UP6 -0.2734
|
| 30 |
+
18 P 39.1750 34.6040 35.0350 P.3 1 UP6 0.2008
|
| 31 |
+
19 O1P 40.4410 34.7070 34.2150 O.co2 1 UP6 -0.5537
|
| 32 |
+
20 O2P 37.9950 34.3860 34.1440 O.co2 1 UP6 -0.5537
|
| 33 |
+
21 O3P 39.2200 33.4230 36.1160 O.co2 1 UP6 -0.5537
|
| 34 |
+
22 H1 44.7386 39.0157 36.5112 H 1 UP6 0.2273
|
| 35 |
+
23 H2 43.8047 42.1671 39.1136 H 1 UP6 0.0786
|
| 36 |
+
24 H3 39.9402 40.5740 37.9941 H 1 UP6 0.1005
|
| 37 |
+
25 H4 40.3708 39.4216 35.2747 H 1 UP6 0.0676
|
| 38 |
+
26 H5 38.2517 38.3608 35.3296 H 1 UP6 0.0648
|
| 39 |
+
27 H6 38.2904 37.5321 37.8903 H 1 UP6 0.0650
|
| 40 |
+
28 H7 38.7410 41.4784 36.3791 H 1 UP6 0.2101
|
| 41 |
+
29 H8 36.7436 38.9158 37.0555 H 1 UP6 0.2100
|
| 42 |
+
30 H9 39.9840 35.9062 37.5474 H 1 UP6 0.0639
|
| 43 |
+
31 H10 40.6745 36.8236 36.1660 H 1 UP6 0.0639
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 am
|
| 46 |
+
2 1 6 1
|
| 47 |
+
3 1 9 1
|
| 48 |
+
4 2 3 am
|
| 49 |
+
5 2 7 2
|
| 50 |
+
6 3 4 am
|
| 51 |
+
7 4 5 1
|
| 52 |
+
8 4 8 2
|
| 53 |
+
9 5 6 2
|
| 54 |
+
10 9 10 1
|
| 55 |
+
11 9 15 1
|
| 56 |
+
12 10 11 1
|
| 57 |
+
13 10 13 1
|
| 58 |
+
14 11 12 1
|
| 59 |
+
15 11 14 1
|
| 60 |
+
16 12 15 1
|
| 61 |
+
17 12 16 1
|
| 62 |
+
18 16 17 1
|
| 63 |
+
19 17 18 1
|
| 64 |
+
20 18 19 ar
|
| 65 |
+
21 18 20 ar
|
| 66 |
+
22 18 21 ar
|
| 67 |
+
23 3 22 1
|
| 68 |
+
24 5 23 1
|
| 69 |
+
25 9 24 1
|
| 70 |
+
26 10 25 1
|
| 71 |
+
27 11 26 1
|
| 72 |
+
28 12 27 1
|
| 73 |
+
29 13 28 1
|
| 74 |
+
30 14 29 1
|
| 75 |
+
31 16 30 1
|
| 76 |
+
32 16 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 UP6 1
|
| 79 |
+
|
1km3/1km3_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1km3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.8290 40.0250 37.4900 N 0 0 0 0 0
|
| 6 |
+
42.7360 39.2350 36.7940 C 0 0 0 0 0
|
| 7 |
+
44.0550 39.5630 36.9940 N 0 0 0 0 0
|
| 8 |
+
44.5260 40.5920 37.8110 C 0 0 0 0 0
|
| 9 |
+
43.5220 41.3400 38.4640 C 0 0 0 0 0
|
| 10 |
+
42.2510 41.0510 38.2980 N 0 0 0 0 0
|
| 11 |
+
42.3560 38.3450 36.1020 O 0 0 0 0 0
|
| 12 |
+
45.7120 40.7650 37.9090 O 0 0 0 0 0
|
| 13 |
+
40.4060 39.7740 37.4000 C 0 0 0 0 0
|
| 14 |
+
39.7040 39.8030 36.0620 C 0 0 0 0 0
|
| 15 |
+
38.5490 38.8440 36.2720 C 0 0 0 0 0
|
| 16 |
+
39.1150 37.8470 37.2340 C 0 0 0 0 0
|
| 17 |
+
39.2910 41.1170 35.6940 O 0 0 0 0 0
|
| 18 |
+
37.4240 39.5410 36.8350 O 0 0 0 0 0
|
| 19 |
+
40.0830 38.5570 38.0060 O 0 0 0 0 0
|
| 20 |
+
39.7500 36.5800 36.7100 C 0 0 0 0 0
|
| 21 |
+
38.8170 35.9480 35.8240 O 0 0 0 0 0
|
| 22 |
+
39.1750 34.6040 35.0350 P 0 0 0 0 0
|
| 23 |
+
40.4410 34.7070 34.2150 O 0 0 0 0 0
|
| 24 |
+
37.9950 34.3860 34.1440 O 0 0 0 0 0
|
| 25 |
+
39.2200 33.4230 36.1160 O 0 0 0 0 0
|
| 26 |
+
44.7523 39.0048 36.5015 H 0 0 0 0 0
|
| 27 |
+
43.8050 42.1678 39.1142 H 0 0 0 0 0
|
| 28 |
+
40.0303 40.6613 37.9095 H 0 0 0 0 0
|
| 29 |
+
40.3427 39.5095 35.2289 H 0 0 0 0 0
|
| 30 |
+
38.1826 38.3822 35.3551 H 0 0 0 0 0
|
| 31 |
+
38.2511 37.4571 37.7722 H 0 0 0 0 0
|
| 32 |
+
38.8518 41.0860 34.8409 H 0 0 0 0 0
|
| 33 |
+
36.6991 38.9249 36.9637 H 0 0 0 0 0
|
| 34 |
+
39.9946 35.9127 37.5364 H 0 0 0 0 0
|
| 35 |
+
40.6729 36.8139 36.1793 H 0 0 0 0 0
|
| 36 |
+
41.1893 34.8467 34.7999 H 0 0 0 0 0
|
| 37 |
+
39.9742 33.5503 36.6961 H 0 0 0 0 0
|
| 38 |
+
1 2 1 0 0 0
|
| 39 |
+
1 6 1 0 0 0
|
| 40 |
+
1 9 1 0 0 0
|
| 41 |
+
2 3 1 0 0 0
|
| 42 |
+
2 7 2 0 0 0
|
| 43 |
+
3 4 1 0 0 0
|
| 44 |
+
4 5 1 0 0 0
|
| 45 |
+
4 8 2 0 0 0
|
| 46 |
+
5 6 2 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
9 15 1 0 0 0
|
| 49 |
+
10 11 1 0 0 0
|
| 50 |
+
10 13 1 0 0 0
|
| 51 |
+
11 12 1 0 0 0
|
| 52 |
+
11 14 1 0 0 0
|
| 53 |
+
12 15 1 0 0 0
|
| 54 |
+
12 16 1 0 0 0
|
| 55 |
+
16 17 1 0 0 0
|
| 56 |
+
17 18 1 0 0 0
|
| 57 |
+
18 19 1 0 0 0
|
| 58 |
+
18 20 2 0 0 0
|
| 59 |
+
18 21 1 0 0 0
|
| 60 |
+
3 22 1 0 0 0
|
| 61 |
+
5 23 1 0 0 0
|
| 62 |
+
9 24 1 0 0 0
|
| 63 |
+
10 25 1 0 0 0
|
| 64 |
+
11 26 1 0 0 0
|
| 65 |
+
12 27 1 0 0 0
|
| 66 |
+
13 28 1 0 0 0
|
| 67 |
+
14 29 1 0 0 0
|
| 68 |
+
16 30 1 0 0 0
|
| 69 |
+
16 31 1 0 0 0
|
| 70 |
+
19 32 1 0 0 0
|
| 71 |
+
21 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1km3/1km3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1km3/1km3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lyx/1lyx_ligand.mol2
ADDED
|
@@ -0,0 +1,37 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1lyx_ligand
|
| 7 |
+
11 10 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P 22.1250 -1.6950 6.1490 P.3 1 PGA 0.2032
|
| 14 |
+
2 O1P 21.9220 -2.1910 7.7020 O.3 1 PGA -0.2622
|
| 15 |
+
3 O2P 21.8020 -2.9790 5.4330 O.co2 1 PGA -0.5536
|
| 16 |
+
4 O3P 23.5540 -1.2620 6.0550 O.co2 1 PGA -0.5536
|
| 17 |
+
5 O4P 21.1010 -0.5970 5.9980 O.co2 1 PGA -0.5536
|
| 18 |
+
6 C2 20.6500 -2.2030 8.3650 C.3 1 PGA 0.1305
|
| 19 |
+
7 C1 20.9810 -2.7720 9.6560 C.2 1 PGA 0.0653
|
| 20 |
+
8 O1 22.0980 -2.5820 10.4050 O.co2 1 PGA -0.5663
|
| 21 |
+
9 O2 20.1980 -3.6360 10.3390 O.co2 1 PGA -0.5663
|
| 22 |
+
10 H1 19.9257 -2.8317 7.8263 H 1 PGA 0.0783
|
| 23 |
+
11 H2 20.2456 -1.1854 8.4699 H 1 PGA 0.0783
|
| 24 |
+
@<TRIPOS>BOND
|
| 25 |
+
1 1 2 1
|
| 26 |
+
2 1 3 ar
|
| 27 |
+
3 1 4 ar
|
| 28 |
+
4 1 5 ar
|
| 29 |
+
5 2 6 1
|
| 30 |
+
6 6 7 1
|
| 31 |
+
7 7 8 ar
|
| 32 |
+
8 7 9 ar
|
| 33 |
+
9 6 10 1
|
| 34 |
+
10 6 11 1
|
| 35 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 36 |
+
1 PGA 1
|
| 37 |
+
|
1lyx/1lyx_ligand.sdf
ADDED
|
@@ -0,0 +1,33 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1lyx_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
14 13 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.1250 -1.6950 6.1490 P 0 0 0 0 0
|
| 6 |
+
21.9220 -2.1910 7.7020 O 0 0 0 0 0
|
| 7 |
+
21.8020 -2.9790 5.4330 O 0 0 0 0 0
|
| 8 |
+
23.5540 -1.2620 6.0550 O 0 0 0 0 0
|
| 9 |
+
21.1010 -0.5970 5.9980 O 0 0 0 0 0
|
| 10 |
+
20.6500 -2.2030 8.3650 C 0 0 0 0 0
|
| 11 |
+
20.9810 -2.7720 9.6560 C 0 0 0 0 0
|
| 12 |
+
22.0980 -2.5820 10.4050 O 0 0 0 0 0
|
| 13 |
+
20.1980 -3.6360 10.3390 O 0 0 0 0 0
|
| 14 |
+
20.8701 -3.1806 5.5445 H 0 0 0 0 0
|
| 15 |
+
20.2197 -0.9704 6.0725 H 0 0 0 0 0
|
| 16 |
+
19.8911 -2.7714 7.8273 H 0 0 0 0 0
|
| 17 |
+
20.1934 -1.2158 8.4354 H 0 0 0 0 0
|
| 18 |
+
22.6847 -1.9710 9.9533 H 0 0 0 0 0
|
| 19 |
+
1 2 1 0 0 0
|
| 20 |
+
1 3 1 0 0 0
|
| 21 |
+
1 4 2 0 0 0
|
| 22 |
+
1 5 1 0 0 0
|
| 23 |
+
2 6 1 0 0 0
|
| 24 |
+
6 7 1 0 0 0
|
| 25 |
+
7 8 1 0 0 0
|
| 26 |
+
7 9 2 0 0 0
|
| 27 |
+
3 10 1 0 0 0
|
| 28 |
+
5 11 1 0 0 0
|
| 29 |
+
6 12 1 0 0 0
|
| 30 |
+
6 13 1 0 0 0
|
| 31 |
+
8 14 1 0 0 0
|
| 32 |
+
M END
|
| 33 |
+
$$$$
|
1lyx/1lyx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1lyx/1lyx_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m5f/1m5f_ligand.mol2
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:03 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m5f_ligand
|
| 7 |
+
24 24 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 61.7370 66.3490 48.1020 O.co2 1 NON -0.5623
|
| 14 |
+
2 C1 62.2960 66.6200 49.2060 C.2 1 NON 0.0652
|
| 15 |
+
3 O2 61.9050 66.1690 50.3560 O.co2 1 NON -0.5623
|
| 16 |
+
4 C2 63.5120 67.5050 49.1900 C.2 1 NON 0.0765
|
| 17 |
+
5 N1 64.0350 68.0000 48.0520 N.2 1 NON -0.1466
|
| 18 |
+
6 O3 65.1250 68.7590 48.4210 O.3 1 NON -0.1728
|
| 19 |
+
7 C3 65.2720 68.7340 49.7670 C.2 1 NON 0.1346
|
| 20 |
+
8 C4 64.2790 67.9490 50.3400 C.2 1 NON 0.0025
|
| 21 |
+
9 C5 64.0810 67.6630 51.8050 C.3 1 NON 0.0215
|
| 22 |
+
10 C6 63.0640 68.5700 52.5170 C.3 1 NON 0.0319
|
| 23 |
+
11 N2 63.4570 70.0130 52.3740 N.4 1 NON 0.2335
|
| 24 |
+
12 C7 62.9190 68.1760 54.0220 C.2 1 NON 0.0856
|
| 25 |
+
13 O4 63.1590 69.1450 54.8210 O.co2 1 NON -0.5642
|
| 26 |
+
14 O5 62.5920 66.9980 54.2540 O.co2 1 NON -0.5642
|
| 27 |
+
15 C8 66.4020 69.5160 50.2960 C.3 1 NON 0.0040
|
| 28 |
+
16 H1 65.0519 67.7793 52.3088 H 1 NON 0.0414
|
| 29 |
+
17 H2 63.7380 66.6227 51.9054 H 1 NON 0.0414
|
| 30 |
+
18 H3 62.0856 68.4323 52.0335 H 1 NON 0.1038
|
| 31 |
+
19 H4 62.7812 70.5936 52.8455 H 1 NON 0.2011
|
| 32 |
+
20 H5 63.4867 70.2579 51.3967 H 1 NON 0.2011
|
| 33 |
+
21 H6 64.3667 70.1557 52.7839 H 1 NON 0.2011
|
| 34 |
+
22 H7 66.4284 69.4268 51.3921 H 1 NON 0.0423
|
| 35 |
+
23 H8 66.2790 70.5729 50.0171 H 1 NON 0.0423
|
| 36 |
+
24 H9 67.3427 69.1325 49.8742 H 1 NON 0.0423
|
| 37 |
+
@<TRIPOS>BOND
|
| 38 |
+
1 2 1 ar
|
| 39 |
+
2 2 4 1
|
| 40 |
+
3 2 3 ar
|
| 41 |
+
4 4 8 1
|
| 42 |
+
5 4 5 2
|
| 43 |
+
6 5 6 1
|
| 44 |
+
7 6 7 1
|
| 45 |
+
8 7 15 1
|
| 46 |
+
9 8 7 2
|
| 47 |
+
10 8 9 1
|
| 48 |
+
11 9 10 1
|
| 49 |
+
12 10 12 1
|
| 50 |
+
13 10 11 1
|
| 51 |
+
14 12 14 ar
|
| 52 |
+
15 12 13 ar
|
| 53 |
+
16 9 16 1
|
| 54 |
+
17 9 17 1
|
| 55 |
+
18 10 18 1
|
| 56 |
+
19 11 19 1
|
| 57 |
+
20 11 20 1
|
| 58 |
+
21 11 21 1
|
| 59 |
+
22 15 22 1
|
| 60 |
+
23 15 23 1
|
| 61 |
+
24 15 24 1
|
| 62 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 63 |
+
1 NON 1
|
| 64 |
+
|
1m5f/1m5f_ligand.sdf
ADDED
|
@@ -0,0 +1,58 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m5f_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
26 26 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
61.7370 66.3490 48.1020 O 0 0 0 0 0
|
| 6 |
+
62.2960 66.6200 49.2060 C 0 0 0 0 0
|
| 7 |
+
61.9050 66.1690 50.3560 O 0 0 0 0 0
|
| 8 |
+
63.5120 67.5050 49.1900 C 0 0 0 0 0
|
| 9 |
+
64.0350 68.0000 48.0520 N 0 0 0 0 0
|
| 10 |
+
65.1250 68.7590 48.4210 O 0 0 0 0 0
|
| 11 |
+
65.2720 68.7340 49.7670 C 0 0 0 0 0
|
| 12 |
+
64.2790 67.9490 50.3400 C 0 0 0 0 0
|
| 13 |
+
64.0810 67.6630 51.8050 C 0 0 0 0 0
|
| 14 |
+
63.0640 68.5700 52.5170 C 0 0 0 0 0
|
| 15 |
+
63.4570 70.0130 52.3740 N 0 3 0 0 0
|
| 16 |
+
62.9190 68.1760 54.0220 C 0 0 0 0 0
|
| 17 |
+
63.1590 69.1450 54.8210 O 0 0 0 0 0
|
| 18 |
+
62.5920 66.9980 54.2540 O 0 0 0 0 0
|
| 19 |
+
66.4020 69.5160 50.2960 C 0 0 0 0 0
|
| 20 |
+
62.4810 66.5093 51.0445 H 0 0 0 0 0
|
| 21 |
+
65.0429 67.8305 52.2895 H 0 0 0 0 0
|
| 22 |
+
63.6967 66.6455 51.8762 H 0 0 0 0 0
|
| 23 |
+
62.0923 68.4314 52.0430 H 0 0 0 0 0
|
| 24 |
+
62.7725 70.5995 52.8514 H 0 0 0 0 0
|
| 25 |
+
64.3776 70.1561 52.7891 H 0 0 0 0 0
|
| 26 |
+
63.4867 70.2596 51.3847 H 0 0 0 0 0
|
| 27 |
+
63.3866 69.9276 54.3138 H 0 0 0 0 0
|
| 28 |
+
67.3335 69.1351 49.8772 H 0 0 0 0 0
|
| 29 |
+
66.2790 70.5630 50.0189 H 0 0 0 0 0
|
| 30 |
+
66.4271 69.4268 51.3821 H 0 0 0 0 0
|
| 31 |
+
2 1 2 0 0 0
|
| 32 |
+
2 4 1 0 0 0
|
| 33 |
+
2 3 1 0 0 0
|
| 34 |
+
4 8 4 0 0 0
|
| 35 |
+
4 5 4 0 0 0
|
| 36 |
+
5 6 4 0 0 0
|
| 37 |
+
6 7 4 0 0 0
|
| 38 |
+
7 15 1 0 0 0
|
| 39 |
+
8 7 4 0 0 0
|
| 40 |
+
8 9 1 0 0 0
|
| 41 |
+
9 10 1 0 0 0
|
| 42 |
+
10 12 1 0 0 0
|
| 43 |
+
10 11 1 0 0 0
|
| 44 |
+
12 14 2 0 0 0
|
| 45 |
+
12 13 1 0 0 0
|
| 46 |
+
3 16 1 0 0 0
|
| 47 |
+
9 17 1 0 0 0
|
| 48 |
+
9 18 1 0 0 0
|
| 49 |
+
10 19 1 0 0 0
|
| 50 |
+
11 20 1 0 0 0
|
| 51 |
+
11 21 1 0 0 0
|
| 52 |
+
11 22 1 0 0 0
|
| 53 |
+
13 23 1 0 0 0
|
| 54 |
+
15 24 1 0 0 0
|
| 55 |
+
15 25 1 0 0 0
|
| 56 |
+
15 26 1 0 0 0
|
| 57 |
+
M END
|
| 58 |
+
$$$$
|
1m5f/1m5f_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m5f/1m5f_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o0h/1o0h_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,962 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-28
|
| 2 |
+
ATOM 1 N LYS A 1 36.025 20.982 9.673 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA LYS A 1 36.480 19.719 10.246 1.00 0.00 C
|
| 4 |
+
ATOM 3 C LYS A 1 35.302 18.797 10.550 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB LYS A 1 37.293 19.966 11.517 1.00 0.00 C
|
| 6 |
+
ATOM 5 O LYS A 1 34.294 19.233 11.107 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG LYS A 1 38.160 18.788 11.938 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD LYS A 1 39.042 19.139 13.128 1.00 0.00 C
|
| 9 |
+
ATOM 8 CE LYS A 1 39.883 17.950 13.572 1.00 0.00 C
|
| 10 |
+
ATOM 9 NZ LYS A 1 40.777 18.300 14.717 1.00 0.00 N
|
| 11 |
+
ATOM 10 N GLU A 2 35.224 17.559 10.016 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 34.123 16.616 10.191 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 34.032 16.136 11.636 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB GLU A 2 34.283 15.421 9.248 1.00 0.00 C
|
| 15 |
+
ATOM 14 O GLU A 2 35.054 15.879 12.276 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG GLU A 2 33.114 14.448 9.285 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 33.298 13.252 8.364 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 34.445 12.772 8.216 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 32.288 12.792 7.787 1.00 0.00 O
|
| 20 |
+
ATOM 19 N THR A 3 32.869 16.162 12.262 1.00 0.00 N
|
| 21 |
+
ATOM 20 CA THR A 3 32.669 15.639 13.609 1.00 0.00 C
|
| 22 |
+
ATOM 21 C THR A 3 32.885 14.129 13.640 1.00 0.00 C
|
| 23 |
+
ATOM 22 CB THR A 3 31.260 15.971 14.134 1.00 0.00 C
|
| 24 |
+
ATOM 23 O THR A 3 32.857 13.471 12.598 1.00 0.00 O
|
| 25 |
+
ATOM 24 CG2 THR A 3 30.974 17.465 14.032 1.00 0.00 C
|
| 26 |
+
ATOM 25 OG1 THR A 3 30.289 15.255 13.361 1.00 0.00 O
|
| 27 |
+
ATOM 26 N ALA A 4 33.163 13.600 14.885 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA ALA A 4 33.306 12.155 15.040 1.00 0.00 C
|
| 29 |
+
ATOM 28 C ALA A 4 32.059 11.424 14.548 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB ALA A 4 33.585 11.801 16.499 1.00 0.00 C
|
| 31 |
+
ATOM 30 O ALA A 4 32.160 10.376 13.907 1.00 0.00 O
|
| 32 |
+
ATOM 31 N ALA A 5 30.860 11.926 14.830 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA ALA A 5 29.609 11.324 14.378 1.00 0.00 C
|
| 34 |
+
ATOM 33 C ALA A 5 29.500 11.361 12.857 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB ALA A 5 28.416 12.037 15.011 1.00 0.00 C
|
| 36 |
+
ATOM 35 O ALA A 5 29.081 10.383 12.233 1.00 0.00 O
|
| 37 |
+
ATOM 36 N ALA A 6 29.848 12.463 12.289 1.00 0.00 N
|
| 38 |
+
ATOM 37 CA ALA A 6 29.810 12.584 10.834 1.00 0.00 C
|
| 39 |
+
ATOM 38 C ALA A 6 30.809 11.636 10.178 1.00 0.00 C
|
| 40 |
+
ATOM 39 CB ALA A 6 30.093 14.025 10.412 1.00 0.00 C
|
| 41 |
+
ATOM 40 O ALA A 6 30.516 11.034 9.142 1.00 0.00 O
|
| 42 |
+
ATOM 41 N LYS A 7 31.950 11.587 10.810 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA LYS A 7 32.952 10.645 10.319 1.00 0.00 C
|
| 44 |
+
ATOM 43 C LYS A 7 32.437 9.210 10.384 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB LYS A 7 34.248 10.773 11.122 1.00 0.00 C
|
| 46 |
+
ATOM 45 O LYS A 7 32.626 8.435 9.444 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG LYS A 7 35.376 9.882 10.624 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD LYS A 7 36.645 10.077 11.443 1.00 0.00 C
|
| 49 |
+
ATOM 48 CE LYS A 7 37.776 9.186 10.944 1.00 0.00 C
|
| 50 |
+
ATOM 49 NZ LYS A 7 39.027 9.383 11.736 1.00 0.00 N
|
| 51 |
+
ATOM 50 N PHE A 8 31.765 8.810 11.489 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA PHE A 8 31.157 7.491 11.617 1.00 0.00 C
|
| 53 |
+
ATOM 52 C PHE A 8 30.171 7.237 10.483 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB PHE A 8 30.448 7.354 12.969 1.00 0.00 C
|
| 55 |
+
ATOM 54 O PHE A 8 30.209 6.181 9.847 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG PHE A 8 29.711 6.053 13.138 1.00 0.00 C
|
| 57 |
+
ATOM 56 CD1 PHE A 8 30.325 4.963 13.741 1.00 0.00 C
|
| 58 |
+
ATOM 57 CD2 PHE A 8 28.401 5.920 12.694 1.00 0.00 C
|
| 59 |
+
ATOM 58 CE1 PHE A 8 29.646 3.757 13.899 1.00 0.00 C
|
| 60 |
+
ATOM 59 CE2 PHE A 8 27.716 4.720 12.848 1.00 0.00 C
|
| 61 |
+
ATOM 60 CZ PHE A 8 28.339 3.639 13.451 1.00 0.00 C
|
| 62 |
+
ATOM 61 N GLU A 9 29.315 8.175 10.227 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA GLU A 9 28.293 8.009 9.197 1.00 0.00 C
|
| 64 |
+
ATOM 63 C GLU A 9 28.921 7.850 7.815 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB GLU A 9 27.326 9.196 9.202 1.00 0.00 C
|
| 66 |
+
ATOM 65 O GLU A 9 28.532 6.967 7.048 1.00 0.00 O
|
| 67 |
+
ATOM 66 CG GLU A 9 26.448 9.270 10.443 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD GLU A 9 25.448 10.413 10.403 1.00 0.00 C
|
| 69 |
+
ATOM 68 OE1 GLU A 9 25.080 10.859 9.292 1.00 0.00 O
|
| 70 |
+
ATOM 69 OE2 GLU A 9 25.028 10.867 11.491 1.00 0.00 O
|
| 71 |
+
ATOM 70 N ARG A 10 29.851 8.705 7.536 1.00 0.00 N
|
| 72 |
+
ATOM 71 CA ARG A 10 30.524 8.638 6.244 1.00 0.00 C
|
| 73 |
+
ATOM 72 C ARG A 10 31.225 7.296 6.062 1.00 0.00 C
|
| 74 |
+
ATOM 73 CB ARG A 10 31.534 9.779 6.103 1.00 0.00 C
|
| 75 |
+
ATOM 74 O ARG A 10 31.162 6.697 4.987 1.00 0.00 O
|
| 76 |
+
ATOM 75 CG ARG A 10 32.361 9.716 4.829 1.00 0.00 C
|
| 77 |
+
ATOM 76 CD ARG A 10 33.271 10.928 4.686 1.00 0.00 C
|
| 78 |
+
ATOM 77 NE ARG A 10 34.169 11.066 5.830 1.00 0.00 N
|
| 79 |
+
ATOM 78 NH1 ARG A 10 35.667 9.463 5.109 1.00 0.00 N
|
| 80 |
+
ATOM 79 NH2 ARG A 10 36.029 10.572 7.082 1.00 0.00 N
|
| 81 |
+
ATOM 80 CZ ARG A 10 35.286 10.367 6.004 1.00 0.00 C
|
| 82 |
+
ATOM 81 N GLN A 11 31.841 6.782 7.105 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLN A 11 32.686 5.597 6.996 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLN A 11 31.852 4.321 7.056 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB GLN A 11 33.743 5.587 8.101 1.00 0.00 C
|
| 86 |
+
ATOM 85 O GLN A 11 32.239 3.294 6.493 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG GLN A 11 34.792 6.681 7.959 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD GLN A 11 35.922 6.544 8.960 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE2 GLN A 11 36.851 7.495 8.941 1.00 0.00 N
|
| 90 |
+
ATOM 89 OE1 GLN A 11 35.962 5.593 9.746 1.00 0.00 O
|
| 91 |
+
ATOM 90 N HIS A 12 30.603 4.362 7.659 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA HIS A 12 30.020 3.064 7.981 1.00 0.00 C
|
| 93 |
+
ATOM 92 C HIS A 12 28.576 2.974 7.499 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB HIS A 12 30.089 2.804 9.486 1.00 0.00 C
|
| 95 |
+
ATOM 94 O HIS A 12 28.018 1.878 7.397 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG HIS A 12 31.484 2.712 10.016 1.00 0.00 C
|
| 97 |
+
ATOM 96 CD2 HIS A 12 32.219 3.587 10.742 1.00 0.00 C
|
| 98 |
+
ATOM 97 ND1 HIS A 12 32.287 1.610 9.811 1.00 0.00 N
|
| 99 |
+
ATOM 98 CE1 HIS A 12 33.458 1.813 10.390 1.00 0.00 C
|
| 100 |
+
ATOM 99 NE2 HIS A 12 33.442 3.005 10.962 1.00 0.00 N
|
| 101 |
+
ATOM 100 N MET A 13 27.915 4.027 7.217 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA MET A 13 26.492 3.979 6.893 1.00 0.00 C
|
| 103 |
+
ATOM 102 C MET A 13 26.280 3.891 5.386 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB MET A 13 25.771 5.207 7.452 1.00 0.00 C
|
| 105 |
+
ATOM 104 O MET A 13 26.861 4.668 4.626 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG MET A 13 25.876 5.344 8.962 1.00 0.00 C
|
| 107 |
+
ATOM 106 SD MET A 13 25.196 3.888 9.849 1.00 0.00 S
|
| 108 |
+
ATOM 107 CE MET A 13 23.464 3.966 9.313 1.00 0.00 C
|
| 109 |
+
ATOM 108 N ASP A 14 25.525 2.967 4.965 1.00 0.00 N
|
| 110 |
+
ATOM 109 CA ASP A 14 25.014 2.858 3.602 1.00 0.00 C
|
| 111 |
+
ATOM 110 C ASP A 14 23.607 2.266 3.589 1.00 0.00 C
|
| 112 |
+
ATOM 111 CB ASP A 14 25.951 2.006 2.744 1.00 0.00 C
|
| 113 |
+
ATOM 112 O ASP A 14 23.437 1.058 3.412 1.00 0.00 O
|
| 114 |
+
ATOM 113 CG ASP A 14 25.517 1.926 1.292 1.00 0.00 C
|
| 115 |
+
ATOM 114 OD1 ASP A 14 24.785 2.825 0.823 1.00 0.00 O
|
| 116 |
+
ATOM 115 OD2 ASP A 14 25.908 0.954 0.609 1.00 0.00 O
|
| 117 |
+
ATOM 116 N SER A 15 22.582 3.135 3.773 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA SER A 15 21.204 2.665 3.876 1.00 0.00 C
|
| 119 |
+
ATOM 118 C SER A 15 20.625 2.344 2.502 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB SER A 15 20.332 3.708 4.575 1.00 0.00 C
|
| 121 |
+
ATOM 120 O SER A 15 19.522 1.803 2.398 1.00 0.00 O
|
| 122 |
+
ATOM 121 OG SER A 15 20.513 4.987 3.991 1.00 0.00 O
|
| 123 |
+
ATOM 122 N SER A 16 21.323 2.534 1.501 1.00 0.00 N
|
| 124 |
+
ATOM 123 CA SER A 16 20.894 2.210 0.144 1.00 0.00 C
|
| 125 |
+
ATOM 124 C SER A 16 21.309 0.795 -0.243 1.00 0.00 C
|
| 126 |
+
ATOM 125 CB SER A 16 21.473 3.213 -0.855 1.00 0.00 C
|
| 127 |
+
ATOM 126 O SER A 16 22.496 0.463 -0.224 1.00 0.00 O
|
| 128 |
+
ATOM 127 OG SER A 16 21.147 2.842 -2.184 1.00 0.00 O
|
| 129 |
+
ATOM 128 N THR A 17 20.471 -0.282 0.084 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA THR A 17 20.651 -1.730 0.070 1.00 0.00 C
|
| 131 |
+
ATOM 130 C THR A 17 20.968 -2.221 -1.341 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB THR A 17 19.399 -2.453 0.599 1.00 0.00 C
|
| 133 |
+
ATOM 132 O THR A 17 21.420 -3.353 -1.522 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG2 THR A 17 19.137 -2.101 2.060 1.00 0.00 C
|
| 135 |
+
ATOM 134 OG1 THR A 17 18.263 -2.068 -0.185 1.00 0.00 O
|
| 136 |
+
ATOM 135 N SER A 18 20.542 -1.614 -2.370 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA SER A 18 20.394 -2.284 -3.659 1.00 0.00 C
|
| 138 |
+
ATOM 137 C SER A 18 21.743 -2.741 -4.203 1.00 0.00 C
|
| 139 |
+
ATOM 138 CB SER A 18 19.715 -1.357 -4.669 1.00 0.00 C
|
| 140 |
+
ATOM 139 O SER A 18 21.832 -3.775 -4.868 1.00 0.00 O
|
| 141 |
+
ATOM 140 OG SER A 18 20.460 -0.163 -4.836 1.00 0.00 O
|
| 142 |
+
ATOM 141 N ALA A 19 22.819 -2.211 -3.742 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA ALA A 19 24.096 -2.546 -4.366 1.00 0.00 C
|
| 144 |
+
ATOM 143 C ALA A 19 24.912 -3.480 -3.476 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB ALA A 19 24.890 -1.277 -4.668 1.00 0.00 C
|
| 146 |
+
ATOM 145 O ALA A 19 25.957 -3.988 -3.892 1.00 0.00 O
|
| 147 |
+
ATOM 146 N ALA A 20 24.432 -3.848 -2.385 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA ALA A 20 25.250 -4.661 -1.487 1.00 0.00 C
|
| 149 |
+
ATOM 148 C ALA A 20 25.459 -6.061 -2.054 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB ALA A 20 24.604 -4.741 -0.106 1.00 0.00 C
|
| 151 |
+
ATOM 150 O ALA A 20 26.404 -6.757 -1.675 1.00 0.00 O
|
| 152 |
+
ATOM 151 N SER A 21 24.709 -6.410 -3.128 1.00 0.00 N
|
| 153 |
+
ATOM 152 CA SER A 21 24.836 -7.767 -3.649 1.00 0.00 C
|
| 154 |
+
ATOM 153 C SER A 21 25.938 -7.856 -4.700 1.00 0.00 C
|
| 155 |
+
ATOM 154 CB SER A 21 23.509 -8.238 -4.248 1.00 0.00 C
|
| 156 |
+
ATOM 155 O SER A 21 26.282 -8.949 -5.154 1.00 0.00 O
|
| 157 |
+
ATOM 156 OG SER A 21 23.045 -7.320 -5.223 1.00 0.00 O
|
| 158 |
+
ATOM 157 N SER A 22 26.459 -6.727 -4.949 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA SER A 22 27.506 -6.780 -5.963 1.00 0.00 C
|
| 160 |
+
ATOM 159 C SER A 22 28.846 -7.180 -5.354 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB SER A 22 27.639 -5.428 -6.667 1.00 0.00 C
|
| 162 |
+
ATOM 161 O SER A 22 29.203 -6.716 -4.269 1.00 0.00 O
|
| 163 |
+
ATOM 162 OG SER A 22 28.814 -5.387 -7.457 1.00 0.00 O
|
| 164 |
+
ATOM 163 N SER A 23 29.574 -8.079 -6.010 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA SER A 23 30.907 -8.499 -5.590 1.00 0.00 C
|
| 166 |
+
ATOM 165 C SER A 23 31.882 -7.326 -5.592 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB SER A 23 31.431 -9.610 -6.500 1.00 0.00 C
|
| 168 |
+
ATOM 167 O SER A 23 32.904 -7.362 -4.903 1.00 0.00 O
|
| 169 |
+
ATOM 168 OG SER A 23 31.468 -9.180 -7.849 1.00 0.00 O
|
| 170 |
+
ATOM 169 N ASN A 24 31.487 -6.280 -6.308 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA ASN A 24 32.358 -5.115 -6.423 1.00 0.00 C
|
| 172 |
+
ATOM 171 C ASN A 24 31.980 -4.031 -5.418 1.00 0.00 C
|
| 173 |
+
ATOM 172 CB ASN A 24 32.320 -4.555 -7.847 1.00 0.00 C
|
| 174 |
+
ATOM 173 O ASN A 24 32.481 -2.907 -5.492 1.00 0.00 O
|
| 175 |
+
ATOM 174 CG ASN A 24 33.525 -3.693 -8.168 1.00 0.00 C
|
| 176 |
+
ATOM 175 ND2 ASN A 24 33.332 -2.698 -9.025 1.00 0.00 N
|
| 177 |
+
ATOM 176 OD1 ASN A 24 34.622 -3.920 -7.650 1.00 0.00 O
|
| 178 |
+
ATOM 177 N TYR A 25 30.986 -4.258 -4.601 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA TYR A 25 30.451 -3.284 -3.657 1.00 0.00 C
|
| 180 |
+
ATOM 179 C TYR A 25 31.570 -2.629 -2.856 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB TYR A 25 29.449 -3.948 -2.708 1.00 0.00 C
|
| 182 |
+
ATOM 181 O TYR A 25 31.669 -1.400 -2.804 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG TYR A 25 29.023 -3.065 -1.560 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD1 TYR A 25 29.670 -3.133 -0.327 1.00 0.00 C
|
| 185 |
+
ATOM 184 CD2 TYR A 25 27.975 -2.163 -1.704 1.00 0.00 C
|
| 186 |
+
ATOM 185 CE1 TYR A 25 29.280 -2.324 0.734 1.00 0.00 C
|
| 187 |
+
ATOM 186 CE2 TYR A 25 27.577 -1.349 -0.648 1.00 0.00 C
|
| 188 |
+
ATOM 187 OH TYR A 25 27.845 -0.632 1.612 1.00 0.00 O
|
| 189 |
+
ATOM 188 CZ TYR A 25 28.235 -1.435 0.565 1.00 0.00 C
|
| 190 |
+
ATOM 189 N CYS A 26 32.372 -3.481 -2.251 1.00 0.00 N
|
| 191 |
+
ATOM 190 CA CYS A 26 33.403 -2.955 -1.363 1.00 0.00 C
|
| 192 |
+
ATOM 191 C CYS A 26 34.391 -2.084 -2.130 1.00 0.00 C
|
| 193 |
+
ATOM 192 CB CYS A 26 34.147 -4.097 -0.670 1.00 0.00 C
|
| 194 |
+
ATOM 193 O CYS A 26 34.758 -1.003 -1.669 1.00 0.00 O
|
| 195 |
+
ATOM 194 SG CYS A 26 33.233 -4.834 0.703 1.00 0.00 S
|
| 196 |
+
ATOM 195 N ASN A 27 34.847 -2.538 -3.323 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASN A 27 35.785 -1.731 -4.096 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASN A 27 35.205 -0.360 -4.429 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASN A 27 36.193 -2.461 -5.378 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASN A 27 35.901 0.653 -4.334 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASN A 27 37.056 -3.679 -5.108 1.00 0.00 C
|
| 202 |
+
ATOM 201 ND2 ASN A 27 36.952 -4.682 -5.970 1.00 0.00 N
|
| 203 |
+
ATOM 202 OD1 ASN A 27 37.809 -3.716 -4.131 1.00 0.00 O
|
| 204 |
+
ATOM 203 N GLN A 28 33.959 -0.313 -4.764 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA GLN A 28 33.291 0.931 -5.131 1.00 0.00 C
|
| 206 |
+
ATOM 205 C GLN A 28 33.081 1.824 -3.911 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB GLN A 28 31.951 0.643 -5.808 1.00 0.00 C
|
| 208 |
+
ATOM 207 O GLN A 28 33.395 3.015 -3.944 1.00 0.00 O
|
| 209 |
+
ATOM 208 CG GLN A 28 32.083 0.013 -7.188 1.00 0.00 C
|
| 210 |
+
ATOM 209 CD GLN A 28 30.740 -0.281 -7.830 1.00 0.00 C
|
| 211 |
+
ATOM 210 NE2 GLN A 28 30.765 -0.941 -8.984 1.00 0.00 N
|
| 212 |
+
ATOM 211 OE1 GLN A 28 29.687 0.079 -7.292 1.00 0.00 O
|
| 213 |
+
ATOM 212 N MET A 29 32.622 1.214 -2.849 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA MET A 29 32.239 2.014 -1.689 1.00 0.00 C
|
| 215 |
+
ATOM 214 C MET A 29 33.471 2.537 -0.958 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB MET A 29 31.372 1.194 -0.732 1.00 0.00 C
|
| 217 |
+
ATOM 216 O MET A 29 33.488 3.683 -0.504 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG MET A 29 29.949 0.983 -1.223 1.00 0.00 C
|
| 219 |
+
ATOM 218 SD MET A 29 29.014 2.556 -1.370 1.00 0.00 S
|
| 220 |
+
ATOM 219 CE MET A 29 28.695 2.902 0.382 1.00 0.00 C
|
| 221 |
+
ATOM 220 N MET A 30 34.543 1.650 -0.815 1.00 0.00 N
|
| 222 |
+
ATOM 221 CA MET A 30 35.764 2.108 -0.160 1.00 0.00 C
|
| 223 |
+
ATOM 222 C MET A 30 36.343 3.324 -0.876 1.00 0.00 C
|
| 224 |
+
ATOM 223 CB MET A 30 36.803 0.986 -0.115 1.00 0.00 C
|
| 225 |
+
ATOM 224 O MET A 30 36.757 4.290 -0.231 1.00 0.00 O
|
| 226 |
+
ATOM 225 CG MET A 30 36.346 -0.242 0.656 1.00 0.00 C
|
| 227 |
+
ATOM 226 SD MET A 30 36.241 0.060 2.463 1.00 0.00 S
|
| 228 |
+
ATOM 227 CE MET A 30 37.999 -0.025 2.904 1.00 0.00 C
|
| 229 |
+
ATOM 228 N LYS A 31 36.280 3.343 -2.157 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA LYS A 31 36.796 4.448 -2.960 1.00 0.00 C
|
| 231 |
+
ATOM 230 C LYS A 31 35.871 5.660 -2.885 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB LYS A 31 36.975 4.016 -4.416 1.00 0.00 C
|
| 233 |
+
ATOM 232 O LYS A 31 36.325 6.780 -2.638 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG LYS A 31 37.656 5.058 -5.292 1.00 0.00 C
|
| 235 |
+
ATOM 234 CD LYS A 31 37.902 4.531 -6.699 1.00 0.00 C
|
| 236 |
+
ATOM 235 CE LYS A 31 38.587 5.572 -7.576 1.00 0.00 C
|
| 237 |
+
ATOM 236 NZ LYS A 31 38.857 5.050 -8.948 1.00 0.00 N
|
| 238 |
+
ATOM 237 N SER A 32 34.560 5.503 -3.055 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA SER A 32 33.611 6.611 -3.113 1.00 0.00 C
|
| 240 |
+
ATOM 239 C SER A 32 33.529 7.338 -1.775 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB SER A 32 32.225 6.109 -3.516 1.00 0.00 C
|
| 242 |
+
ATOM 241 O SER A 32 33.244 8.537 -1.731 1.00 0.00 O
|
| 243 |
+
ATOM 242 OG SER A 32 31.621 5.390 -2.453 1.00 0.00 O
|
| 244 |
+
ATOM 243 N ARG A 33 33.846 6.602 -0.692 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA ARG A 33 33.782 7.214 0.631 1.00 0.00 C
|
| 246 |
+
ATOM 245 C ARG A 33 35.156 7.704 1.076 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB ARG A 33 33.222 6.224 1.655 1.00 0.00 C
|
| 248 |
+
ATOM 247 O ARG A 33 35.349 8.054 2.242 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG ARG A 33 31.809 5.756 1.349 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD ARG A 33 30.797 6.885 1.487 1.00 0.00 C
|
| 251 |
+
ATOM 250 NE ARG A 33 29.432 6.416 1.269 1.00 0.00 N
|
| 252 |
+
ATOM 251 NH1 ARG A 33 28.694 6.931 3.397 1.00 0.00 N
|
| 253 |
+
ATOM 252 NH2 ARG A 33 27.257 5.995 1.876 1.00 0.00 N
|
| 254 |
+
ATOM 253 CZ ARG A 33 28.465 6.449 2.181 1.00 0.00 C
|
| 255 |
+
ATOM 254 N ASN A 34 36.085 7.724 0.139 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ASN A 34 37.429 8.244 0.361 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ASN A 34 38.127 7.521 1.509 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ASN A 34 37.385 9.750 0.630 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ASN A 34 38.850 8.142 2.291 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ASN A 34 37.067 10.556 -0.613 1.00 0.00 C
|
| 261 |
+
ATOM 260 ND2 ASN A 34 36.219 11.567 -0.464 1.00 0.00 N
|
| 262 |
+
ATOM 261 OD1 ASN A 34 37.578 10.272 -1.700 1.00 0.00 O
|
| 263 |
+
ATOM 262 N LEU A 35 37.938 6.228 1.623 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA LEU A 35 38.568 5.437 2.675 1.00 0.00 C
|
| 265 |
+
ATOM 264 C LEU A 35 39.901 4.868 2.202 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB LEU A 35 37.643 4.299 3.117 1.00 0.00 C
|
| 267 |
+
ATOM 266 O LEU A 35 40.623 4.237 2.977 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG LEU A 35 36.282 4.713 3.678 1.00 0.00 C
|
| 269 |
+
ATOM 268 CD1 LEU A 35 35.465 3.479 4.049 1.00 0.00 C
|
| 270 |
+
ATOM 269 CD2 LEU A 35 36.455 5.627 4.885 1.00 0.00 C
|
| 271 |
+
ATOM 270 N THR A 36 40.230 5.137 0.949 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA THR A 36 41.469 4.647 0.359 1.00 0.00 C
|
| 273 |
+
ATOM 272 C THR A 36 42.301 5.802 -0.193 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB THR A 36 41.190 3.630 -0.765 1.00 0.00 C
|
| 275 |
+
ATOM 274 O THR A 36 43.108 5.613 -1.104 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG2 THR A 36 40.445 2.411 -0.231 1.00 0.00 C
|
| 277 |
+
ATOM 276 OG1 THR A 36 40.395 4.256 -1.779 1.00 0.00 O
|
| 278 |
+
ATOM 277 N LYS A 37 42.021 7.043 0.227 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA LYS A 37 42.682 8.234 -0.299 1.00 0.00 C
|
| 280 |
+
ATOM 279 C LYS A 37 44.188 8.177 -0.059 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB LYS A 37 42.098 9.497 0.338 1.00 0.00 C
|
| 282 |
+
ATOM 281 O LYS A 37 44.976 8.504 -0.949 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG LYS A 37 42.654 10.792 -0.235 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD LYS A 37 42.023 12.011 0.425 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE LYS A 37 42.659 13.304 -0.064 1.00 0.00 C
|
| 286 |
+
ATOM 285 NZ LYS A 37 42.049 14.502 0.586 1.00 0.00 N
|
| 287 |
+
ATOM 286 N ASP A 38 44.728 7.717 1.020 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA ASP A 38 46.145 7.753 1.367 1.00 0.00 C
|
| 289 |
+
ATOM 288 C ASP A 38 46.738 6.346 1.403 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB ASP A 38 46.350 8.445 2.716 1.00 0.00 C
|
| 291 |
+
ATOM 290 O ASP A 38 47.914 6.155 1.090 1.00 0.00 O
|
| 292 |
+
ATOM 291 CG ASP A 38 45.984 9.918 2.689 1.00 0.00 C
|
| 293 |
+
ATOM 292 OD1 ASP A 38 46.359 10.622 1.726 1.00 0.00 O
|
| 294 |
+
ATOM 293 OD2 ASP A 38 45.318 10.382 3.640 1.00 0.00 O
|
| 295 |
+
ATOM 294 N ARG A 39 46.063 5.387 1.749 1.00 0.00 N
|
| 296 |
+
ATOM 295 CA ARG A 39 46.443 3.982 1.859 1.00 0.00 C
|
| 297 |
+
ATOM 296 C ARG A 39 45.226 3.073 1.725 1.00 0.00 C
|
| 298 |
+
ATOM 297 CB ARG A 39 47.150 3.719 3.190 1.00 0.00 C
|
| 299 |
+
ATOM 298 O ARG A 39 44.087 3.536 1.811 1.00 0.00 O
|
| 300 |
+
ATOM 299 CG ARG A 39 46.263 3.917 4.409 1.00 0.00 C
|
| 301 |
+
ATOM 300 CD ARG A 39 47.022 3.675 5.706 1.00 0.00 C
|
| 302 |
+
ATOM 301 NE ARG A 39 46.166 3.855 6.874 1.00 0.00 N
|
| 303 |
+
ATOM 302 NH1 ARG A 39 47.597 2.793 8.345 1.00 0.00 N
|
| 304 |
+
ATOM 303 NH2 ARG A 39 45.606 3.648 9.092 1.00 0.00 N
|
| 305 |
+
ATOM 304 CZ ARG A 39 46.458 3.432 8.101 1.00 0.00 C
|
| 306 |
+
ATOM 305 N CYS A 40 45.498 1.889 1.475 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA CYS A 40 44.403 0.923 1.494 1.00 0.00 C
|
| 308 |
+
ATOM 307 C CYS A 40 43.972 0.618 2.924 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB CYS A 40 44.817 -0.369 0.791 1.00 0.00 C
|
| 310 |
+
ATOM 309 O CYS A 40 44.764 0.116 3.723 1.00 0.00 O
|
| 311 |
+
ATOM 310 SG CYS A 40 45.280 -0.139 -0.940 1.00 0.00 S
|
| 312 |
+
ATOM 311 N LYS A 41 42.742 1.022 3.304 1.00 0.00 N
|
| 313 |
+
ATOM 312 CA LYS A 41 42.207 0.666 4.615 1.00 0.00 C
|
| 314 |
+
ATOM 313 C LYS A 41 41.979 -0.840 4.726 1.00 0.00 C
|
| 315 |
+
ATOM 314 CB LYS A 41 40.901 1.414 4.884 1.00 0.00 C
|
| 316 |
+
ATOM 315 O LYS A 41 41.234 -1.420 3.932 1.00 0.00 O
|
| 317 |
+
ATOM 316 CG LYS A 41 40.348 1.213 6.287 1.00 0.00 C
|
| 318 |
+
ATOM 317 CD LYS A 41 39.163 2.129 6.559 1.00 0.00 C
|
| 319 |
+
ATOM 318 CE LYS A 41 38.590 1.907 7.952 1.00 0.00 C
|
| 320 |
+
ATOM 319 NZ LYS A 41 37.503 2.881 8.267 1.00 0.00 N
|
| 321 |
+
ATOM 320 N PRO A 42 42.564 -1.487 5.675 1.00 0.00 N
|
| 322 |
+
ATOM 321 CA PRO A 42 42.543 -2.951 5.693 1.00 0.00 C
|
| 323 |
+
ATOM 322 C PRO A 42 41.136 -3.518 5.863 1.00 0.00 C
|
| 324 |
+
ATOM 323 CB PRO A 42 43.422 -3.301 6.898 1.00 0.00 C
|
| 325 |
+
ATOM 324 O PRO A 42 40.808 -4.553 5.276 1.00 0.00 O
|
| 326 |
+
ATOM 325 CG PRO A 42 44.365 -2.150 7.029 1.00 0.00 C
|
| 327 |
+
ATOM 326 CD PRO A 42 43.662 -0.901 6.579 1.00 0.00 C
|
| 328 |
+
ATOM 327 N VAL A 43 40.312 -2.862 6.664 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA VAL A 43 38.977 -3.388 6.926 1.00 0.00 C
|
| 330 |
+
ATOM 329 C VAL A 43 38.004 -2.237 7.171 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB VAL A 43 38.974 -4.355 8.132 1.00 0.00 C
|
| 332 |
+
ATOM 331 O VAL A 43 38.377 -1.215 7.753 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG1 VAL A 43 37.555 -4.833 8.438 1.00 0.00 C
|
| 334 |
+
ATOM 333 CG2 VAL A 43 39.896 -5.543 7.866 1.00 0.00 C
|
| 335 |
+
ATOM 334 N ASN A 44 36.792 -2.419 6.725 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA ASN A 44 35.670 -1.537 7.029 1.00 0.00 C
|
| 337 |
+
ATOM 336 C ASN A 44 34.343 -2.289 7.000 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB ASN A 44 35.635 -0.359 6.054 1.00 0.00 C
|
| 339 |
+
ATOM 338 O ASN A 44 34.223 -3.319 6.335 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG ASN A 44 34.754 0.776 6.539 1.00 0.00 C
|
| 341 |
+
ATOM 340 ND2 ASN A 44 33.540 0.855 6.005 1.00 0.00 N
|
| 342 |
+
ATOM 341 OD1 ASN A 44 35.160 1.574 7.387 1.00 0.00 O
|
| 343 |
+
ATOM 342 N THR A 45 33.408 -1.816 7.749 1.00 0.00 N
|
| 344 |
+
ATOM 343 CA THR A 45 32.061 -2.376 7.761 1.00 0.00 C
|
| 345 |
+
ATOM 344 C THR A 45 31.029 -1.314 7.392 1.00 0.00 C
|
| 346 |
+
ATOM 345 CB THR A 45 31.717 -2.974 9.137 1.00 0.00 C
|
| 347 |
+
ATOM 346 O THR A 45 31.036 -0.215 7.950 1.00 0.00 O
|
| 348 |
+
ATOM 347 CG2 THR A 45 30.319 -3.586 9.138 1.00 0.00 C
|
| 349 |
+
ATOM 348 OG1 THR A 45 32.672 -3.991 9.462 1.00 0.00 O
|
| 350 |
+
ATOM 349 N PHE A 46 30.166 -1.608 6.465 1.00 0.00 N
|
| 351 |
+
ATOM 350 CA PHE A 46 29.036 -0.748 6.133 1.00 0.00 C
|
| 352 |
+
ATOM 351 C PHE A 46 27.737 -1.324 6.684 1.00 0.00 C
|
| 353 |
+
ATOM 352 CB PHE A 46 28.927 -0.562 4.616 1.00 0.00 C
|
| 354 |
+
ATOM 353 O PHE A 46 27.448 -2.507 6.496 1.00 0.00 O
|
| 355 |
+
ATOM 354 CG PHE A 46 30.074 0.201 4.014 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD1 PHE A 46 30.143 1.584 4.128 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD2 PHE A 46 31.086 -0.464 3.333 1.00 0.00 C
|
| 358 |
+
ATOM 357 CE1 PHE A 46 31.204 2.294 3.571 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE2 PHE A 46 32.149 0.238 2.774 1.00 0.00 C
|
| 360 |
+
ATOM 359 CZ PHE A 46 32.206 1.617 2.894 1.00 0.00 C
|
| 361 |
+
ATOM 360 N VAL A 47 27.020 -0.485 7.400 1.00 0.00 N
|
| 362 |
+
ATOM 361 CA VAL A 47 25.730 -0.865 7.968 1.00 0.00 C
|
| 363 |
+
ATOM 362 C VAL A 47 24.603 -0.394 7.051 1.00 0.00 C
|
| 364 |
+
ATOM 363 CB VAL A 47 25.541 -0.286 9.388 1.00 0.00 C
|
| 365 |
+
ATOM 364 O VAL A 47 24.555 0.776 6.667 1.00 0.00 O
|
| 366 |
+
ATOM 365 CG1 VAL A 47 24.236 -0.786 10.005 1.00 0.00 C
|
| 367 |
+
ATOM 366 CG2 VAL A 47 26.730 -0.651 10.275 1.00 0.00 C
|
| 368 |
+
ATOM 367 N HIS A 48 23.672 -1.251 6.727 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA HIS A 48 22.678 -0.965 5.700 1.00 0.00 C
|
| 370 |
+
ATOM 369 C HIS A 48 21.338 -0.583 6.322 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB HIS A 48 22.501 -2.170 4.775 1.00 0.00 C
|
| 372 |
+
ATOM 371 O HIS A 48 20.355 -0.371 5.608 1.00 0.00 O
|
| 373 |
+
ATOM 372 CG HIS A 48 23.745 -2.547 4.035 1.00 0.00 C
|
| 374 |
+
ATOM 373 CD2 HIS A 48 24.458 -3.697 4.022 1.00 0.00 C
|
| 375 |
+
ATOM 374 ND1 HIS A 48 24.398 -1.679 3.186 1.00 0.00 N
|
| 376 |
+
ATOM 375 CE1 HIS A 48 25.460 -2.282 2.681 1.00 0.00 C
|
| 377 |
+
ATOM 376 NE2 HIS A 48 25.520 -3.508 3.173 1.00 0.00 N
|
| 378 |
+
ATOM 377 N GLU A 49 21.327 -0.411 7.618 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA GLU A 49 20.151 0.056 8.345 1.00 0.00 C
|
| 380 |
+
ATOM 379 C GLU A 49 20.051 1.578 8.314 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB GLU A 49 20.182 -0.439 9.794 1.00 0.00 C
|
| 382 |
+
ATOM 381 O GLU A 49 20.993 2.260 7.906 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG GLU A 49 20.307 -1.951 9.924 1.00 0.00 C
|
| 384 |
+
ATOM 383 CD GLU A 49 19.129 -2.704 9.325 1.00 0.00 C
|
| 385 |
+
ATOM 384 OE1 GLU A 49 18.019 -2.132 9.249 1.00 0.00 O
|
| 386 |
+
ATOM 385 OE2 GLU A 49 19.319 -3.875 8.930 1.00 0.00 O
|
| 387 |
+
ATOM 386 N SER A 50 18.897 2.052 8.691 1.00 0.00 N
|
| 388 |
+
ATOM 387 CA SER A 50 18.747 3.501 8.777 1.00 0.00 C
|
| 389 |
+
ATOM 388 C SER A 50 19.643 4.085 9.864 1.00 0.00 C
|
| 390 |
+
ATOM 389 CB SER A 50 17.290 3.874 9.053 1.00 0.00 C
|
| 391 |
+
ATOM 390 O SER A 50 19.990 3.397 10.827 1.00 0.00 O
|
| 392 |
+
ATOM 391 OG SER A 50 16.928 3.540 10.381 1.00 0.00 O
|
| 393 |
+
ATOM 392 N LEU A 51 20.042 5.282 9.663 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 51 20.849 5.973 10.664 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 51 20.136 6.000 12.011 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 51 21.158 7.402 10.209 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 51 20.769 5.828 13.056 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 51 21.959 8.266 11.184 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 51 23.288 7.596 11.518 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 51 22.187 9.657 10.603 1.00 0.00 C
|
| 401 |
+
ATOM 400 N ALA A 52 18.826 6.216 11.994 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA ALA A 52 18.045 6.240 13.228 1.00 0.00 C
|
| 403 |
+
ATOM 402 C ALA A 52 18.158 4.915 13.975 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB ALA A 52 16.582 6.552 12.925 1.00 0.00 C
|
| 405 |
+
ATOM 404 O ALA A 52 18.298 4.896 15.201 1.00 0.00 O
|
| 406 |
+
ATOM 405 N ASP A 53 18.108 3.804 13.257 1.00 0.00 N
|
| 407 |
+
ATOM 406 CA ASP A 53 18.227 2.487 13.875 1.00 0.00 C
|
| 408 |
+
ATOM 407 C ASP A 53 19.614 2.287 14.482 1.00 0.00 C
|
| 409 |
+
ATOM 408 CB ASP A 53 17.938 1.386 12.852 1.00 0.00 C
|
| 410 |
+
ATOM 409 O ASP A 53 19.745 1.727 15.572 1.00 0.00 O
|
| 411 |
+
ATOM 410 CG ASP A 53 16.470 1.303 12.470 1.00 0.00 C
|
| 412 |
+
ATOM 411 OD1 ASP A 53 15.606 1.721 13.271 1.00 0.00 O
|
| 413 |
+
ATOM 412 OD2 ASP A 53 16.174 0.809 11.360 1.00 0.00 O
|
| 414 |
+
ATOM 413 N VAL A 54 20.634 2.768 13.802 1.00 0.00 N
|
| 415 |
+
ATOM 414 CA VAL A 54 21.995 2.605 14.300 1.00 0.00 C
|
| 416 |
+
ATOM 415 C VAL A 54 22.220 3.518 15.502 1.00 0.00 C
|
| 417 |
+
ATOM 416 CB VAL A 54 23.041 2.902 13.202 1.00 0.00 C
|
| 418 |
+
ATOM 417 O VAL A 54 22.861 3.123 16.479 1.00 0.00 O
|
| 419 |
+
ATOM 418 CG1 VAL A 54 24.454 2.875 13.780 1.00 0.00 C
|
| 420 |
+
ATOM 419 CG2 VAL A 54 22.910 1.901 12.055 1.00 0.00 C
|
| 421 |
+
ATOM 420 N GLN A 55 21.658 4.697 15.508 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA GLN A 55 21.772 5.600 16.648 1.00 0.00 C
|
| 423 |
+
ATOM 422 C GLN A 55 21.061 5.031 17.873 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB GLN A 55 21.201 6.977 16.302 1.00 0.00 C
|
| 425 |
+
ATOM 424 O GLN A 55 21.501 5.241 19.006 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG GLN A 55 22.092 7.797 15.380 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD GLN A 55 21.453 9.109 14.961 1.00 0.00 C
|
| 428 |
+
ATOM 427 NE2 GLN A 55 22.282 10.082 14.597 1.00 0.00 N
|
| 429 |
+
ATOM 428 OE1 GLN A 55 20.227 9.245 14.964 1.00 0.00 O
|
| 430 |
+
ATOM 429 N ALA A 56 19.995 4.323 17.602 1.00 0.00 N
|
| 431 |
+
ATOM 430 CA ALA A 56 19.222 3.738 18.696 1.00 0.00 C
|
| 432 |
+
ATOM 431 C ALA A 56 20.038 2.688 19.443 1.00 0.00 C
|
| 433 |
+
ATOM 432 CB ALA A 56 17.929 3.124 18.164 1.00 0.00 C
|
| 434 |
+
ATOM 433 O ALA A 56 19.708 2.324 20.574 1.00 0.00 O
|
| 435 |
+
ATOM 434 N VAL A 57 21.122 2.142 18.838 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA VAL A 57 21.965 1.130 19.466 1.00 0.00 C
|
| 437 |
+
ATOM 436 C VAL A 57 22.604 1.703 20.730 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB VAL A 57 23.058 0.622 18.500 1.00 0.00 C
|
| 439 |
+
ATOM 438 O VAL A 57 22.869 0.969 21.685 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG1 VAL A 57 24.023 -0.318 19.222 1.00 0.00 C
|
| 441 |
+
ATOM 440 CG2 VAL A 57 22.424 -0.078 17.300 1.00 0.00 C
|
| 442 |
+
ATOM 441 N CYS A 58 22.803 3.012 20.797 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA CYS A 58 23.486 3.685 21.897 1.00 0.00 C
|
| 444 |
+
ATOM 443 C CYS A 58 22.671 3.596 23.181 1.00 0.00 C
|
| 445 |
+
ATOM 444 CB CYS A 58 23.750 5.149 21.549 1.00 0.00 C
|
| 446 |
+
ATOM 445 O CYS A 58 23.164 3.929 24.259 1.00 0.00 O
|
| 447 |
+
ATOM 446 SG CYS A 58 25.072 5.385 20.342 1.00 0.00 S
|
| 448 |
+
ATOM 447 N SER A 59 21.481 3.149 23.163 1.00 0.00 N
|
| 449 |
+
ATOM 448 CA SER A 59 20.652 2.979 24.351 1.00 0.00 C
|
| 450 |
+
ATOM 449 C SER A 59 20.309 1.511 24.582 1.00 0.00 C
|
| 451 |
+
ATOM 450 CB SER A 59 19.367 3.798 24.231 1.00 0.00 C
|
| 452 |
+
ATOM 451 O SER A 59 19.344 1.196 25.281 1.00 0.00 O
|
| 453 |
+
ATOM 452 OG SER A 59 19.662 5.166 24.000 1.00 0.00 O
|
| 454 |
+
ATOM 453 N GLN A 60 21.052 0.629 23.964 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA GLN A 60 20.746 -0.792 24.091 1.00 0.00 C
|
| 456 |
+
ATOM 455 C GLN A 60 21.695 -1.474 25.071 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB GLN A 60 20.814 -1.481 22.727 1.00 0.00 C
|
| 458 |
+
ATOM 457 O GLN A 60 21.872 -1.008 26.198 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG GLN A 60 19.772 -0.984 21.734 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD GLN A 60 19.796 -1.750 20.424 1.00 0.00 C
|
| 461 |
+
ATOM 460 NE2 GLN A 60 19.185 -1.180 19.393 1.00 0.00 N
|
| 462 |
+
ATOM 461 OE1 GLN A 60 20.361 -2.845 20.342 1.00 0.00 O
|
| 463 |
+
ATOM 462 N LYS A 61 22.288 -2.662 24.668 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA LYS A 61 23.106 -3.436 25.596 1.00 0.00 C
|
| 465 |
+
ATOM 464 C LYS A 61 24.504 -2.840 25.726 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB LYS A 61 23.199 -4.894 25.142 1.00 0.00 C
|
| 467 |
+
ATOM 466 O LYS A 61 25.286 -2.861 24.773 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG LYS A 61 23.967 -5.792 26.100 1.00 0.00 C
|
| 469 |
+
ATOM 468 CD LYS A 61 24.076 -7.215 25.566 1.00 0.00 C
|
| 470 |
+
ATOM 469 CE LYS A 61 24.937 -8.088 26.470 1.00 0.00 C
|
| 471 |
+
ATOM 470 NZ LYS A 61 25.103 -9.464 25.916 1.00 0.00 N
|
| 472 |
+
ATOM 471 N ASN A 62 24.793 -2.336 26.922 1.00 0.00 N
|
| 473 |
+
ATOM 472 CA ASN A 62 26.130 -1.823 27.200 1.00 0.00 C
|
| 474 |
+
ATOM 473 C ASN A 62 27.150 -2.951 27.315 1.00 0.00 C
|
| 475 |
+
ATOM 474 CB ASN A 62 26.127 -0.978 28.475 1.00 0.00 C
|
| 476 |
+
ATOM 475 O ASN A 62 26.933 -3.918 28.048 1.00 0.00 O
|
| 477 |
+
ATOM 476 CG ASN A 62 27.459 -0.305 28.734 1.00 0.00 C
|
| 478 |
+
ATOM 477 ND2 ASN A 62 27.847 0.606 27.849 1.00 0.00 N
|
| 479 |
+
ATOM 478 OD1 ASN A 62 28.137 -0.602 29.722 1.00 0.00 O
|
| 480 |
+
ATOM 479 N VAL A 63 28.321 -2.854 26.581 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA VAL A 63 29.384 -3.854 26.569 1.00 0.00 C
|
| 482 |
+
ATOM 481 C VAL A 63 30.745 -3.161 26.616 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB VAL A 63 29.292 -4.766 25.326 1.00 0.00 C
|
| 484 |
+
ATOM 483 O VAL A 63 30.849 -1.964 26.336 1.00 0.00 O
|
| 485 |
+
ATOM 484 CG1 VAL A 63 27.970 -5.530 25.313 1.00 0.00 C
|
| 486 |
+
ATOM 485 CG2 VAL A 63 29.450 -3.943 24.049 1.00 0.00 C
|
| 487 |
+
ATOM 486 N ALA A 64 31.773 -3.915 26.989 1.00 0.00 N
|
| 488 |
+
ATOM 487 CA ALA A 64 33.131 -3.379 26.967 1.00 0.00 C
|
| 489 |
+
ATOM 488 C ALA A 64 33.654 -3.269 25.538 1.00 0.00 C
|
| 490 |
+
ATOM 489 CB ALA A 64 34.062 -4.254 27.805 1.00 0.00 C
|
| 491 |
+
ATOM 490 O ALA A 64 33.492 -4.193 24.738 1.00 0.00 O
|
| 492 |
+
ATOM 491 N CYS A 65 34.223 -2.072 25.245 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA CYS A 65 34.864 -1.900 23.945 1.00 0.00 C
|
| 494 |
+
ATOM 493 C CYS A 65 36.106 -2.775 23.830 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB CYS A 65 35.236 -0.436 23.720 1.00 0.00 C
|
| 496 |
+
ATOM 495 O CYS A 65 36.654 -3.219 24.841 1.00 0.00 O
|
| 497 |
+
ATOM 496 SG CYS A 65 33.874 0.715 24.007 1.00 0.00 S
|
| 498 |
+
ATOM 497 N LYS A 66 36.608 -3.059 22.556 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA LYS A 66 37.820 -3.839 22.326 1.00 0.00 C
|
| 500 |
+
ATOM 499 C LYS A 66 39.014 -3.226 23.050 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB LYS A 66 38.112 -3.946 20.828 1.00 0.00 C
|
| 502 |
+
ATOM 501 O LYS A 66 39.910 -3.944 23.499 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG LYS A 66 37.221 -4.935 20.092 1.00 0.00 C
|
| 504 |
+
ATOM 503 CD LYS A 66 37.620 -5.064 18.627 1.00 0.00 C
|
| 505 |
+
ATOM 504 CE LYS A 66 36.740 -6.066 17.893 1.00 0.00 C
|
| 506 |
+
ATOM 505 NZ LYS A 66 37.030 -6.089 16.429 1.00 0.00 N
|
| 507 |
+
ATOM 506 N ASN A 67 39.016 -1.851 23.209 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA ASN A 67 40.135 -1.169 23.850 1.00 0.00 C
|
| 509 |
+
ATOM 508 C ASN A 67 39.925 -1.038 25.355 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB ASN A 67 40.355 0.210 23.223 1.00 0.00 C
|
| 511 |
+
ATOM 510 O ASN A 67 40.714 -0.389 26.043 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG ASN A 67 39.167 1.133 23.414 1.00 0.00 C
|
| 513 |
+
ATOM 512 ND2 ASN A 67 39.219 2.303 22.787 1.00 0.00 N
|
| 514 |
+
ATOM 513 OD1 ASN A 67 38.212 0.799 24.121 1.00 0.00 O
|
| 515 |
+
ATOM 514 N GLY A 68 38.756 -1.552 25.843 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA GLY A 68 38.514 -1.566 27.278 1.00 0.00 C
|
| 517 |
+
ATOM 516 C GLY A 68 37.624 -0.431 27.744 1.00 0.00 C
|
| 518 |
+
ATOM 517 O GLY A 68 37.203 -0.401 28.902 1.00 0.00 O
|
| 519 |
+
ATOM 518 N GLN A 69 37.305 0.532 26.878 1.00 0.00 N
|
| 520 |
+
ATOM 519 CA GLN A 69 36.384 1.606 27.232 1.00 0.00 C
|
| 521 |
+
ATOM 520 C GLN A 69 34.985 1.063 27.507 1.00 0.00 C
|
| 522 |
+
ATOM 521 CB GLN A 69 36.331 2.656 26.120 1.00 0.00 C
|
| 523 |
+
ATOM 522 O GLN A 69 34.645 -0.039 27.073 1.00 0.00 O
|
| 524 |
+
ATOM 523 CG GLN A 69 37.652 3.379 25.893 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD GLN A 69 37.594 4.357 24.734 1.00 0.00 C
|
| 526 |
+
ATOM 525 NE2 GLN A 69 38.064 5.577 24.965 1.00 0.00 N
|
| 527 |
+
ATOM 526 OE1 GLN A 69 37.131 4.016 23.640 1.00 0.00 O
|
| 528 |
+
ATOM 527 N THR A 70 34.193 1.867 28.220 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA THR A 70 32.909 1.363 28.694 1.00 0.00 C
|
| 530 |
+
ATOM 529 C THR A 70 31.757 2.042 27.960 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB THR A 70 32.751 1.575 30.211 1.00 0.00 C
|
| 532 |
+
ATOM 531 O THR A 70 30.607 1.973 28.399 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG2 THR A 70 33.813 0.804 30.988 1.00 0.00 C
|
| 534 |
+
ATOM 533 OG1 THR A 70 32.879 2.972 30.508 1.00 0.00 O
|
| 535 |
+
ATOM 534 N ASN A 71 32.032 2.737 26.890 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ASN A 71 30.971 3.455 26.192 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ASN A 71 30.554 2.735 24.913 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ASN A 71 31.410 4.887 25.876 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ASN A 71 30.145 3.373 23.941 1.00 0.00 O
|
| 540 |
+
ATOM 539 CG ASN A 71 32.593 4.939 24.930 1.00 0.00 C
|
| 541 |
+
ATOM 540 ND2 ASN A 71 32.654 5.985 24.114 1.00 0.00 N
|
| 542 |
+
ATOM 541 OD1 ASN A 71 33.445 4.046 24.931 1.00 0.00 O
|
| 543 |
+
ATOM 542 N CYS A 72 30.676 1.396 24.918 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA CYS A 72 30.257 0.628 23.751 1.00 0.00 C
|
| 545 |
+
ATOM 544 C CYS A 72 28.919 -0.057 24.000 1.00 0.00 C
|
| 546 |
+
ATOM 545 CB CYS A 72 31.315 -0.416 23.390 1.00 0.00 C
|
| 547 |
+
ATOM 546 O CYS A 72 28.619 -0.452 25.128 1.00 0.00 O
|
| 548 |
+
ATOM 547 SG CYS A 72 32.731 0.262 22.497 1.00 0.00 S
|
| 549 |
+
ATOM 548 N TYR A 73 28.136 -0.131 22.953 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA TYR A 73 26.799 -0.713 23.005 1.00 0.00 C
|
| 551 |
+
ATOM 550 C TYR A 73 26.586 -1.692 21.856 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB TYR A 73 25.733 0.386 22.959 1.00 0.00 C
|
| 553 |
+
ATOM 552 O TYR A 73 27.008 -1.435 20.727 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG TYR A 73 25.837 1.381 24.089 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 TYR A 73 25.033 1.266 25.220 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 TYR A 73 26.739 2.438 24.028 1.00 0.00 C
|
| 557 |
+
ATOM 556 CE1 TYR A 73 25.124 2.182 26.264 1.00 0.00 C
|
| 558 |
+
ATOM 557 CE2 TYR A 73 26.839 3.359 25.064 1.00 0.00 C
|
| 559 |
+
ATOM 558 OH TYR A 73 26.124 4.132 27.207 1.00 0.00 O
|
| 560 |
+
ATOM 559 CZ TYR A 73 26.029 3.223 26.177 1.00 0.00 C
|
| 561 |
+
ATOM 560 N GLN A 74 25.952 -2.778 22.161 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA GLN A 74 25.631 -3.827 21.199 1.00 0.00 C
|
| 563 |
+
ATOM 562 C GLN A 74 24.150 -3.798 20.829 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB GLN A 74 26.007 -5.201 21.755 1.00 0.00 C
|
| 565 |
+
ATOM 564 O GLN A 74 23.289 -3.677 21.701 1.00 0.00 O
|
| 566 |
+
ATOM 565 CG GLN A 74 25.653 -6.357 20.828 1.00 0.00 C
|
| 567 |
+
ATOM 566 CD GLN A 74 26.028 -7.709 21.407 1.00 0.00 C
|
| 568 |
+
ATOM 567 NE2 GLN A 74 25.380 -8.761 20.921 1.00 0.00 N
|
| 569 |
+
ATOM 568 OE1 GLN A 74 26.892 -7.804 22.285 1.00 0.00 O
|
| 570 |
+
ATOM 569 N SER A 75 23.869 -3.912 19.565 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA SER A 75 22.486 -3.940 19.102 1.00 0.00 C
|
| 572 |
+
ATOM 571 C SER A 75 21.755 -5.176 19.614 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB SER A 75 22.431 -3.902 17.574 1.00 0.00 C
|
| 574 |
+
ATOM 573 O SER A 75 22.354 -6.243 19.755 1.00 0.00 O
|
| 575 |
+
ATOM 574 OG SER A 75 23.036 -5.057 17.021 1.00 0.00 O
|
| 576 |
+
ATOM 575 N TYR A 76 20.465 -5.012 19.928 1.00 0.00 N
|
| 577 |
+
ATOM 576 CA TYR A 76 19.632 -6.126 20.369 1.00 0.00 C
|
| 578 |
+
ATOM 577 C TYR A 76 19.344 -7.080 19.216 1.00 0.00 C
|
| 579 |
+
ATOM 578 CB TYR A 76 18.316 -5.611 20.962 1.00 0.00 C
|
| 580 |
+
ATOM 579 O TYR A 76 19.286 -8.297 19.410 1.00 0.00 O
|
| 581 |
+
ATOM 580 CG TYR A 76 18.460 -5.041 22.352 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD1 TYR A 76 19.373 -5.579 23.256 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD2 TYR A 76 17.683 -3.964 22.765 1.00 0.00 C
|
| 584 |
+
ATOM 583 CE1 TYR A 76 19.507 -5.059 24.540 1.00 0.00 C
|
| 585 |
+
ATOM 584 CE2 TYR A 76 17.809 -3.435 24.046 1.00 0.00 C
|
| 586 |
+
ATOM 585 OH TYR A 76 18.851 -3.469 26.192 1.00 0.00 O
|
| 587 |
+
ATOM 586 CZ TYR A 76 18.722 -3.988 24.924 1.00 0.00 C
|
| 588 |
+
ATOM 587 N SER A 77 19.164 -6.582 18.042 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA SER A 77 18.875 -7.376 16.853 1.00 0.00 C
|
| 590 |
+
ATOM 589 C SER A 77 20.020 -7.302 15.847 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB SER A 77 17.577 -6.906 16.196 1.00 0.00 C
|
| 592 |
+
ATOM 591 O SER A 77 20.835 -6.379 15.893 1.00 0.00 O
|
| 593 |
+
ATOM 592 OG SER A 77 17.679 -5.550 15.793 1.00 0.00 O
|
| 594 |
+
ATOM 593 N THR A 78 20.077 -8.328 15.024 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA THR A 78 21.072 -8.290 13.958 1.00 0.00 C
|
| 596 |
+
ATOM 595 C THR A 78 20.728 -7.210 12.936 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB THR A 78 21.184 -9.653 13.250 1.00 0.00 C
|
| 598 |
+
ATOM 597 O THR A 78 19.561 -6.850 12.773 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG2 THR A 78 21.592 -10.749 14.229 1.00 0.00 C
|
| 600 |
+
ATOM 599 OG1 THR A 78 19.917 -9.991 12.673 1.00 0.00 O
|
| 601 |
+
ATOM 600 N MET A 79 21.728 -6.703 12.430 1.00 0.00 N
|
| 602 |
+
ATOM 601 CA MET A 79 21.614 -5.695 11.379 1.00 0.00 C
|
| 603 |
+
ATOM 602 C MET A 79 22.315 -6.157 10.105 1.00 0.00 C
|
| 604 |
+
ATOM 603 CB MET A 79 22.200 -4.362 11.845 1.00 0.00 C
|
| 605 |
+
ATOM 604 O MET A 79 23.285 -6.914 10.165 1.00 0.00 O
|
| 606 |
+
ATOM 605 CG MET A 79 21.492 -3.772 13.054 1.00 0.00 C
|
| 607 |
+
ATOM 606 SD MET A 79 22.133 -2.110 13.502 1.00 0.00 S
|
| 608 |
+
ATOM 607 CE MET A 79 20.969 -1.663 14.819 1.00 0.00 C
|
| 609 |
+
ATOM 608 N SER A 80 21.727 -5.765 8.952 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 80 22.348 -6.074 7.668 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 80 23.622 -5.264 7.461 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 80 21.370 -5.804 6.523 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 80 23.602 -4.034 7.533 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 80 21.939 -6.178 5.279 1.00 0.00 O
|
| 615 |
+
ATOM 614 N ILE A 81 24.811 -5.994 7.252 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA ILE A 81 26.090 -5.306 7.100 1.00 0.00 C
|
| 617 |
+
ATOM 616 C ILE A 81 26.867 -5.913 5.935 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB ILE A 81 26.926 -5.377 8.397 1.00 0.00 C
|
| 619 |
+
ATOM 618 O ILE A 81 26.570 -7.027 5.495 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 ILE A 81 27.260 -6.834 8.739 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 ILE A 81 26.187 -4.699 9.554 1.00 0.00 C
|
| 622 |
+
ATOM 621 CD1 ILE A 81 28.398 -6.989 9.738 1.00 0.00 C
|
| 623 |
+
ATOM 622 N THR A 82 27.780 -5.173 5.416 1.00 0.00 N
|
| 624 |
+
ATOM 623 CA THR A 82 28.804 -5.658 4.498 1.00 0.00 C
|
| 625 |
+
ATOM 624 C THR A 82 30.199 -5.417 5.067 1.00 0.00 C
|
| 626 |
+
ATOM 625 CB THR A 82 28.685 -4.981 3.120 1.00 0.00 C
|
| 627 |
+
ATOM 626 O THR A 82 30.560 -4.281 5.382 1.00 0.00 O
|
| 628 |
+
ATOM 627 CG2 THR A 82 29.777 -5.466 2.172 1.00 0.00 C
|
| 629 |
+
ATOM 628 OG1 THR A 82 27.405 -5.285 2.553 1.00 0.00 O
|
| 630 |
+
ATOM 629 N ASP A 83 30.961 -6.472 5.269 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ASP A 83 32.364 -6.397 5.664 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ASP A 83 33.276 -6.329 4.442 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB ASP A 83 32.741 -7.596 6.537 1.00 0.00 C
|
| 634 |
+
ATOM 633 O ASP A 83 33.167 -7.155 3.532 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG ASP A 83 32.162 -7.516 7.938 1.00 0.00 C
|
| 636 |
+
ATOM 635 OD1 ASP A 83 32.160 -6.417 8.536 1.00 0.00 O
|
| 637 |
+
ATOM 636 OD2 ASP A 83 31.707 -8.561 8.452 1.00 0.00 O
|
| 638 |
+
ATOM 637 N CYS A 84 34.005 -5.323 4.405 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA CYS A 84 35.024 -5.131 3.379 1.00 0.00 C
|
| 640 |
+
ATOM 639 C CYS A 84 36.415 -5.420 3.931 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB CYS A 84 34.970 -3.705 2.832 1.00 0.00 C
|
| 642 |
+
ATOM 641 O CYS A 84 36.884 -4.731 4.838 1.00 0.00 O
|
| 643 |
+
ATOM 642 SG CYS A 84 33.392 -3.279 2.064 1.00 0.00 S
|
| 644 |
+
ATOM 643 N ARG A 85 37.064 -6.399 3.394 1.00 0.00 N
|
| 645 |
+
ATOM 644 CA ARG A 85 38.405 -6.769 3.835 1.00 0.00 C
|
| 646 |
+
ATOM 645 C ARG A 85 39.392 -6.739 2.673 1.00 0.00 C
|
| 647 |
+
ATOM 646 CB ARG A 85 38.394 -8.158 4.478 1.00 0.00 C
|
| 648 |
+
ATOM 647 O ARG A 85 39.140 -7.334 1.622 1.00 0.00 O
|
| 649 |
+
ATOM 648 CG ARG A 85 39.740 -8.585 5.043 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD ARG A 85 39.648 -9.917 5.774 1.00 0.00 C
|
| 651 |
+
ATOM 650 NE ARG A 85 38.874 -9.803 7.008 1.00 0.00 N
|
| 652 |
+
ATOM 651 NH1 ARG A 85 40.710 -9.473 8.371 1.00 0.00 N
|
| 653 |
+
ATOM 652 NH2 ARG A 85 38.601 -9.507 9.268 1.00 0.00 N
|
| 654 |
+
ATOM 653 CZ ARG A 85 39.396 -9.595 8.213 1.00 0.00 C
|
| 655 |
+
ATOM 654 N GLU A 86 40.451 -6.066 2.917 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA GLU A 86 41.505 -5.981 1.910 1.00 0.00 C
|
| 657 |
+
ATOM 656 C GLU A 86 42.026 -7.367 1.539 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB GLU A 86 42.655 -5.102 2.409 1.00 0.00 C
|
| 659 |
+
ATOM 658 O GLU A 86 42.252 -8.206 2.415 1.00 0.00 O
|
| 660 |
+
ATOM 659 CG GLU A 86 43.705 -4.806 1.349 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD GLU A 86 44.863 -3.968 1.870 1.00 0.00 C
|
| 662 |
+
ATOM 661 OE1 GLU A 86 45.028 -3.864 3.106 1.00 0.00 O
|
| 663 |
+
ATOM 662 OE2 GLU A 86 45.610 -3.413 1.034 1.00 0.00 O
|
| 664 |
+
ATOM 663 N THR A 87 42.159 -7.602 0.217 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA THR A 87 42.619 -8.894 -0.280 1.00 0.00 C
|
| 666 |
+
ATOM 665 C THR A 87 44.140 -8.918 -0.396 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB THR A 87 41.992 -9.221 -1.648 1.00 0.00 C
|
| 668 |
+
ATOM 667 O THR A 87 44.789 -7.870 -0.344 1.00 0.00 O
|
| 669 |
+
ATOM 668 CG2 THR A 87 40.474 -9.083 -1.604 1.00 0.00 C
|
| 670 |
+
ATOM 669 OG1 THR A 87 42.515 -8.323 -2.635 1.00 0.00 O
|
| 671 |
+
ATOM 670 N GLY A 88 44.702 -10.190 -0.541 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA GLY A 88 46.135 -10.369 -0.720 1.00 0.00 C
|
| 673 |
+
ATOM 672 C GLY A 88 46.663 -9.716 -1.983 1.00 0.00 C
|
| 674 |
+
ATOM 673 O GLY A 88 47.858 -9.434 -2.089 1.00 0.00 O
|
| 675 |
+
ATOM 674 N SER A 89 45.813 -9.448 -2.919 1.00 0.00 N
|
| 676 |
+
ATOM 675 CA SER A 89 46.220 -8.871 -4.196 1.00 0.00 C
|
| 677 |
+
ATOM 676 C SER A 89 46.162 -7.348 -4.158 1.00 0.00 C
|
| 678 |
+
ATOM 677 CB SER A 89 45.335 -9.396 -5.329 1.00 0.00 C
|
| 679 |
+
ATOM 678 O SER A 89 46.481 -6.685 -5.147 1.00 0.00 O
|
| 680 |
+
ATOM 679 OG SER A 89 43.983 -9.022 -5.124 1.00 0.00 O
|
| 681 |
+
ATOM 680 N SER A 90 45.854 -6.769 -3.097 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA SER A 90 45.702 -5.324 -2.964 1.00 0.00 C
|
| 683 |
+
ATOM 682 C SER A 90 47.057 -4.622 -2.967 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB SER A 90 44.943 -4.979 -1.682 1.00 0.00 C
|
| 685 |
+
ATOM 684 O SER A 90 47.977 -5.034 -2.256 1.00 0.00 O
|
| 686 |
+
ATOM 685 OG SER A 90 44.692 -3.587 -1.606 1.00 0.00 O
|
| 687 |
+
ATOM 686 N LYS A 91 47.148 -3.561 -3.729 1.00 0.00 N
|
| 688 |
+
ATOM 687 CA LYS A 91 48.294 -2.660 -3.801 1.00 0.00 C
|
| 689 |
+
ATOM 688 C LYS A 91 47.844 -1.211 -3.971 1.00 0.00 C
|
| 690 |
+
ATOM 689 CB LYS A 91 49.219 -3.058 -4.952 1.00 0.00 C
|
| 691 |
+
ATOM 690 O LYS A 91 47.159 -0.877 -4.939 1.00 0.00 O
|
| 692 |
+
ATOM 691 CG LYS A 91 50.573 -2.366 -4.926 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD LYS A 91 51.496 -2.902 -6.014 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE LYS A 91 52.845 -2.196 -6.001 1.00 0.00 C
|
| 695 |
+
ATOM 694 NZ LYS A 91 53.777 -2.766 -7.019 1.00 0.00 N
|
| 696 |
+
ATOM 695 N TYR A 92 48.332 -0.379 -3.071 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA TYR A 92 47.985 1.032 -3.207 1.00 0.00 C
|
| 698 |
+
ATOM 697 C TYR A 92 48.585 1.621 -4.478 1.00 0.00 C
|
| 699 |
+
ATOM 698 CB TYR A 92 48.464 1.824 -1.987 1.00 0.00 C
|
| 700 |
+
ATOM 699 O TYR A 92 49.760 1.403 -4.776 1.00 0.00 O
|
| 701 |
+
ATOM 700 CG TYR A 92 48.131 3.295 -2.048 1.00 0.00 C
|
| 702 |
+
ATOM 701 CD1 TYR A 92 46.868 3.758 -1.689 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD2 TYR A 92 49.078 4.223 -2.468 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE1 TYR A 92 46.555 5.112 -1.745 1.00 0.00 C
|
| 705 |
+
ATOM 704 CE2 TYR A 92 48.776 5.579 -2.529 1.00 0.00 C
|
| 706 |
+
ATOM 705 OH TYR A 92 47.211 7.356 -2.225 1.00 0.00 O
|
| 707 |
+
ATOM 706 CZ TYR A 92 47.515 6.014 -2.166 1.00 0.00 C
|
| 708 |
+
ATOM 707 N PRO A 93 47.807 2.360 -5.171 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA PRO A 93 46.475 2.906 -4.892 1.00 0.00 C
|
| 710 |
+
ATOM 709 C PRO A 93 45.352 2.031 -5.443 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB PRO A 93 46.499 4.268 -5.591 1.00 0.00 C
|
| 712 |
+
ATOM 711 O PRO A 93 44.189 2.441 -5.444 1.00 0.00 O
|
| 713 |
+
ATOM 712 CG PRO A 93 47.372 4.067 -6.788 1.00 0.00 C
|
| 714 |
+
ATOM 713 CD PRO A 93 48.470 3.110 -6.423 1.00 0.00 C
|
| 715 |
+
ATOM 714 N ASN A 94 45.690 0.840 -6.004 1.00 0.00 N
|
| 716 |
+
ATOM 715 CA ASN A 94 44.686 -0.099 -6.494 1.00 0.00 C
|
| 717 |
+
ATOM 716 C ASN A 94 44.233 -1.057 -5.396 1.00 0.00 C
|
| 718 |
+
ATOM 717 CB ASN A 94 45.222 -0.880 -7.695 1.00 0.00 C
|
| 719 |
+
ATOM 718 O ASN A 94 44.622 -2.227 -5.389 1.00 0.00 O
|
| 720 |
+
ATOM 719 CG ASN A 94 45.614 0.019 -8.850 1.00 0.00 C
|
| 721 |
+
ATOM 720 ND2 ASN A 94 46.743 -0.282 -9.480 1.00 0.00 N
|
| 722 |
+
ATOM 721 OD1 ASN A 94 44.909 0.979 -9.173 1.00 0.00 O
|
| 723 |
+
ATOM 722 N CYS A 95 43.442 -0.562 -4.526 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA CYS A 95 42.972 -1.338 -3.384 1.00 0.00 C
|
| 725 |
+
ATOM 724 C CYS A 95 41.886 -2.322 -3.803 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB CYS A 95 42.440 -0.412 -2.291 1.00 0.00 C
|
| 727 |
+
ATOM 726 O CYS A 95 40.981 -1.969 -4.561 1.00 0.00 O
|
| 728 |
+
ATOM 727 SG CYS A 95 43.625 0.842 -1.757 1.00 0.00 S
|
| 729 |
+
ATOM 728 N ALA A 96 41.995 -3.576 -3.448 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA ALA A 96 41.043 -4.643 -3.744 1.00 0.00 C
|
| 731 |
+
ATOM 730 C ALA A 96 40.475 -5.242 -2.460 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB ALA A 96 41.708 -5.730 -4.586 1.00 0.00 C
|
| 733 |
+
ATOM 732 O ALA A 96 41.221 -5.542 -1.524 1.00 0.00 O
|
| 734 |
+
ATOM 733 N TYR A 97 39.157 -5.420 -2.470 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA TYR A 97 38.502 -5.853 -1.241 1.00 0.00 C
|
| 736 |
+
ATOM 735 C TYR A 97 37.557 -7.018 -1.507 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB TYR A 97 37.732 -4.692 -0.604 1.00 0.00 C
|
| 738 |
+
ATOM 737 O TYR A 97 36.888 -7.058 -2.543 1.00 0.00 O
|
| 739 |
+
ATOM 738 CG TYR A 97 38.615 -3.555 -0.149 1.00 0.00 C
|
| 740 |
+
ATOM 739 CD1 TYR A 97 39.135 -3.524 1.143 1.00 0.00 C
|
| 741 |
+
ATOM 740 CD2 TYR A 97 38.931 -2.509 -1.010 1.00 0.00 C
|
| 742 |
+
ATOM 741 CE1 TYR A 97 39.948 -2.478 1.567 1.00 0.00 C
|
| 743 |
+
ATOM 742 CE2 TYR A 97 39.742 -1.458 -0.597 1.00 0.00 C
|
| 744 |
+
ATOM 743 OH TYR A 97 41.048 -0.413 1.106 1.00 0.00 O
|
| 745 |
+
ATOM 744 CZ TYR A 97 40.245 -1.451 0.691 1.00 0.00 C
|
| 746 |
+
ATOM 745 N LYS A 98 37.540 -7.929 -0.583 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA LYS A 98 36.502 -8.952 -0.510 1.00 0.00 C
|
| 748 |
+
ATOM 747 C LYS A 98 35.226 -8.399 0.119 1.00 0.00 C
|
| 749 |
+
ATOM 748 CB LYS A 98 36.995 -10.163 0.284 1.00 0.00 C
|
| 750 |
+
ATOM 749 O LYS A 98 35.279 -7.722 1.149 1.00 0.00 O
|
| 751 |
+
ATOM 750 CG LYS A 98 36.018 -11.329 0.307 1.00 0.00 C
|
| 752 |
+
ATOM 751 CD LYS A 98 36.574 -12.511 1.090 1.00 0.00 C
|
| 753 |
+
ATOM 752 CE LYS A 98 35.587 -13.669 1.133 1.00 0.00 C
|
| 754 |
+
ATOM 753 NZ LYS A 98 36.110 -14.812 1.939 1.00 0.00 N
|
| 755 |
+
ATOM 754 N THR A 99 34.114 -8.678 -0.514 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA THR A 99 32.792 -8.257 -0.061 1.00 0.00 C
|
| 757 |
+
ATOM 756 C THR A 99 32.064 -9.409 0.628 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB THR A 99 31.941 -7.735 -1.232 1.00 0.00 C
|
| 759 |
+
ATOM 758 O THR A 99 31.850 -10.463 0.026 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG2 THR A 99 30.557 -7.305 -0.757 1.00 0.00 C
|
| 761 |
+
ATOM 760 OG1 THR A 99 32.598 -6.612 -1.831 1.00 0.00 O
|
| 762 |
+
ATOM 761 N THR A 100 31.785 -9.220 1.886 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA THR A 100 31.053 -10.233 2.637 1.00 0.00 C
|
| 764 |
+
ATOM 763 C THR A 100 29.807 -9.634 3.282 1.00 0.00 C
|
| 765 |
+
ATOM 764 CB THR A 100 31.940 -10.872 3.722 1.00 0.00 C
|
| 766 |
+
ATOM 765 O THR A 100 29.908 -8.773 4.158 1.00 0.00 O
|
| 767 |
+
ATOM 766 CG2 THR A 100 31.205 -12.002 4.438 1.00 0.00 C
|
| 768 |
+
ATOM 767 OG1 THR A 100 33.126 -11.399 3.115 1.00 0.00 O
|
| 769 |
+
ATOM 768 N GLN A 101 28.710 -10.086 2.898 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA GLN A 101 27.446 -9.665 3.495 1.00 0.00 C
|
| 771 |
+
ATOM 770 C GLN A 101 27.037 -10.600 4.629 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB GLN A 101 26.344 -9.611 2.435 1.00 0.00 C
|
| 773 |
+
ATOM 772 O GLN A 101 27.244 -11.813 4.548 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG GLN A 101 26.573 -8.554 1.364 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD GLN A 101 25.480 -8.538 0.312 1.00 0.00 C
|
| 776 |
+
ATOM 775 NE2 GLN A 101 25.471 -7.501 -0.519 1.00 0.00 N
|
| 777 |
+
ATOM 776 OE1 GLN A 101 24.650 -9.450 0.246 1.00 0.00 O
|
| 778 |
+
ATOM 777 N ALA A 102 26.434 -9.967 5.620 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA ALA A 102 25.985 -10.768 6.755 1.00 0.00 C
|
| 780 |
+
ATOM 779 C ALA A 102 24.967 -10.003 7.598 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB ALA A 102 27.174 -11.187 7.615 1.00 0.00 C
|
| 782 |
+
ATOM 781 O ALA A 102 24.841 -8.783 7.473 1.00 0.00 O
|
| 783 |
+
ATOM 782 N ASN A 103 24.219 -10.750 8.334 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA ASN A 103 23.404 -10.211 9.418 1.00 0.00 C
|
| 785 |
+
ATOM 784 C ASN A 103 24.035 -10.481 10.781 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB ASN A 103 21.989 -10.789 9.365 1.00 0.00 C
|
| 787 |
+
ATOM 786 O ASN A 103 24.123 -11.633 11.213 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG ASN A 103 21.214 -10.326 8.146 1.00 0.00 C
|
| 789 |
+
ATOM 788 ND2 ASN A 103 20.467 -11.239 7.537 1.00 0.00 N
|
| 790 |
+
ATOM 789 OD1 ASN A 103 21.288 -9.159 7.756 1.00 0.00 O
|
| 791 |
+
ATOM 790 N LYS A 104 24.513 -9.482 11.381 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA LYS A 104 25.221 -9.614 12.651 1.00 0.00 C
|
| 793 |
+
ATOM 792 C LYS A 104 24.796 -8.526 13.633 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB LYS A 104 26.733 -9.559 12.430 1.00 0.00 C
|
| 795 |
+
ATOM 794 O LYS A 104 24.287 -7.480 13.227 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG LYS A 104 27.286 -10.734 11.638 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD LYS A 104 28.808 -10.714 11.599 1.00 0.00 C
|
| 798 |
+
ATOM 797 CE LYS A 104 29.366 -11.953 10.910 1.00 0.00 C
|
| 799 |
+
ATOM 798 NZ LYS A 104 30.860 -11.978 10.942 1.00 0.00 N
|
| 800 |
+
ATOM 799 N HIS A 105 25.000 -8.754 14.897 1.00 0.00 N
|
| 801 |
+
ATOM 800 CA HIS A 105 24.944 -7.666 15.865 1.00 0.00 C
|
| 802 |
+
ATOM 801 C HIS A 105 26.153 -6.746 15.732 1.00 0.00 C
|
| 803 |
+
ATOM 802 CB HIS A 105 24.861 -8.220 17.289 1.00 0.00 C
|
| 804 |
+
ATOM 803 O HIS A 105 27.260 -7.206 15.446 1.00 0.00 O
|
| 805 |
+
ATOM 804 CG HIS A 105 23.660 -9.078 17.529 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD2 HIS A 105 23.503 -10.422 17.484 1.00 0.00 C
|
| 807 |
+
ATOM 806 ND1 HIS A 105 22.427 -8.557 17.860 1.00 0.00 N
|
| 808 |
+
ATOM 807 CE1 HIS A 105 21.562 -9.547 18.009 1.00 0.00 C
|
| 809 |
+
ATOM 808 NE2 HIS A 105 22.191 -10.689 17.785 1.00 0.00 N
|
| 810 |
+
ATOM 809 N ILE A 106 25.933 -5.512 15.919 1.00 0.00 N
|
| 811 |
+
ATOM 810 CA ILE A 106 27.048 -4.573 15.841 1.00 0.00 C
|
| 812 |
+
ATOM 811 C ILE A 106 27.312 -3.970 17.219 1.00 0.00 C
|
| 813 |
+
ATOM 812 CB ILE A 106 26.775 -3.456 14.809 1.00 0.00 C
|
| 814 |
+
ATOM 813 O ILE A 106 26.408 -3.897 18.055 1.00 0.00 O
|
| 815 |
+
ATOM 814 CG1 ILE A 106 25.566 -2.617 15.238 1.00 0.00 C
|
| 816 |
+
ATOM 815 CG2 ILE A 106 26.564 -4.050 13.414 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD1 ILE A 106 25.417 -1.309 14.473 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ILE A 107 28.513 -3.661 17.435 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ILE A 107 28.961 -2.925 18.613 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ILE A 107 29.535 -1.575 18.189 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ILE A 107 30.011 -3.726 19.414 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ILE A 107 30.442 -1.513 17.355 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG1 ILE A 107 29.413 -5.048 19.905 1.00 0.00 C
|
| 824 |
+
ATOM 823 CG2 ILE A 107 30.542 -2.895 20.588 1.00 0.00 C
|
| 825 |
+
ATOM 824 CD1 ILE A 107 30.420 -5.971 20.579 1.00 0.00 C
|
| 826 |
+
ATOM 825 N VAL A 108 29.024 -0.460 18.729 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA VAL A 108 29.488 0.887 18.415 1.00 0.00 C
|
| 828 |
+
ATOM 827 C VAL A 108 29.838 1.626 19.705 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB VAL A 108 28.429 1.680 17.617 1.00 0.00 C
|
| 830 |
+
ATOM 829 O VAL A 108 29.263 1.352 20.761 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG1 VAL A 108 28.178 1.028 16.258 1.00 0.00 C
|
| 832 |
+
ATOM 831 CG2 VAL A 108 27.129 1.784 18.412 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 109 30.791 2.529 19.603 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 109 31.097 3.463 20.684 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 109 30.267 4.738 20.558 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 109 32.586 3.799 20.690 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 109 30.146 5.301 19.468 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 110 29.659 5.109 21.602 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 110 28.742 6.244 21.571 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 110 29.245 7.375 22.459 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 110 27.344 5.816 22.017 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 110 29.815 7.128 23.523 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 110 26.630 4.498 21.010 1.00 0.00 S
|
| 844 |
+
ATOM 843 N GLU A 111 29.128 8.546 21.969 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA GLU A 111 29.584 9.712 22.721 1.00 0.00 C
|
| 846 |
+
ATOM 845 C GLU A 111 28.756 10.947 22.377 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB GLU A 111 31.066 9.980 22.452 1.00 0.00 C
|
| 848 |
+
ATOM 847 O GLU A 111 28.017 10.952 21.390 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG GLU A 111 31.985 8.851 22.892 1.00 0.00 C
|
| 850 |
+
ATOM 849 CD GLU A 111 33.452 9.117 22.591 1.00 0.00 C
|
| 851 |
+
ATOM 850 OE1 GLU A 111 33.796 10.261 22.216 1.00 0.00 O
|
| 852 |
+
ATOM 851 OE2 GLU A 111 34.262 8.174 22.730 1.00 0.00 O
|
| 853 |
+
ATOM 852 N GLY A 112 28.941 11.981 23.175 1.00 0.00 N
|
| 854 |
+
ATOM 853 CA GLY A 112 28.410 13.298 22.859 1.00 0.00 C
|
| 855 |
+
ATOM 854 C GLY A 112 26.979 13.492 23.324 1.00 0.00 C
|
| 856 |
+
ATOM 855 O GLY A 112 26.383 12.586 23.909 1.00 0.00 O
|
| 857 |
+
ATOM 856 N ASN A 113 26.478 14.612 23.174 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ASN A 113 25.096 15.059 23.313 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ASN A 113 24.565 15.649 22.010 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ASN A 113 24.974 16.080 24.447 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ASN A 113 24.896 16.782 21.655 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ASN A 113 23.532 16.388 24.801 1.00 0.00 C
|
| 863 |
+
ATOM 862 ND2 ASN A 113 23.336 17.267 25.777 1.00 0.00 N
|
| 864 |
+
ATOM 863 OD1 ASN A 113 22.602 15.841 24.202 1.00 0.00 O
|
| 865 |
+
ATOM 864 N PRO A 114 23.798 14.981 21.332 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA PRO A 114 23.131 13.715 21.642 1.00 0.00 C
|
| 867 |
+
ATOM 866 C PRO A 114 24.093 12.530 21.665 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB PRO A 114 22.111 13.567 20.510 1.00 0.00 C
|
| 869 |
+
ATOM 868 O PRO A 114 25.206 12.624 21.141 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG PRO A 114 22.728 14.273 19.346 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD PRO A 114 23.533 15.431 19.862 1.00 0.00 C
|
| 872 |
+
ATOM 871 N TYR A 115 23.700 11.563 22.352 1.00 0.00 N
|
| 873 |
+
ATOM 872 CA TYR A 115 24.449 10.321 22.514 1.00 0.00 C
|
| 874 |
+
ATOM 873 C TYR A 115 24.339 9.452 21.268 1.00 0.00 C
|
| 875 |
+
ATOM 874 CB TYR A 115 23.948 9.546 23.736 1.00 0.00 C
|
| 876 |
+
ATOM 875 O TYR A 115 23.308 8.819 21.033 1.00 0.00 O
|
| 877 |
+
ATOM 876 CG TYR A 115 24.913 8.495 24.227 1.00 0.00 C
|
| 878 |
+
ATOM 877 CD1 TYR A 115 26.198 8.839 24.638 1.00 0.00 C
|
| 879 |
+
ATOM 878 CD2 TYR A 115 24.542 7.155 24.280 1.00 0.00 C
|
| 880 |
+
ATOM 879 CE1 TYR A 115 27.092 7.873 25.088 1.00 0.00 C
|
| 881 |
+
ATOM 880 CE2 TYR A 115 25.427 6.182 24.730 1.00 0.00 C
|
| 882 |
+
ATOM 881 OH TYR A 115 27.579 5.589 25.577 1.00 0.00 O
|
| 883 |
+
ATOM 882 CZ TYR A 115 26.698 6.549 25.132 1.00 0.00 C
|
| 884 |
+
ATOM 883 N VAL A 116 25.398 9.528 20.315 1.00 0.00 N
|
| 885 |
+
ATOM 884 CA VAL A 116 25.339 8.945 18.978 1.00 0.00 C
|
| 886 |
+
ATOM 885 C VAL A 116 26.613 8.147 18.707 1.00 0.00 C
|
| 887 |
+
ATOM 886 CB VAL A 116 25.147 10.029 17.895 1.00 0.00 C
|
| 888 |
+
ATOM 887 O VAL A 116 27.637 8.360 19.360 1.00 0.00 O
|
| 889 |
+
ATOM 888 CG1 VAL A 116 23.761 10.664 18.005 1.00 0.00 C
|
| 890 |
+
ATOM 889 CG2 VAL A 116 26.237 11.093 18.007 1.00 0.00 C
|
| 891 |
+
ATOM 890 N PRO A 117 26.514 7.197 17.732 1.00 0.00 N
|
| 892 |
+
ATOM 891 CA PRO A 117 27.697 6.412 17.372 1.00 0.00 C
|
| 893 |
+
ATOM 892 C PRO A 117 28.823 7.269 16.799 1.00 0.00 C
|
| 894 |
+
ATOM 893 CB PRO A 117 27.164 5.436 16.319 1.00 0.00 C
|
| 895 |
+
ATOM 894 O PRO A 117 28.577 8.134 15.955 1.00 0.00 O
|
| 896 |
+
ATOM 895 CG PRO A 117 25.686 5.412 16.533 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD PRO A 117 25.247 6.775 16.988 1.00 0.00 C
|
| 898 |
+
ATOM 897 N VAL A 118 30.110 7.027 17.282 1.00 0.00 N
|
| 899 |
+
ATOM 898 CA VAL A 118 31.265 7.790 16.820 1.00 0.00 C
|
| 900 |
+
ATOM 899 C VAL A 118 32.366 6.836 16.361 1.00 0.00 C
|
| 901 |
+
ATOM 900 CB VAL A 118 31.801 8.732 17.921 1.00 0.00 C
|
| 902 |
+
ATOM 901 O VAL A 118 33.345 7.260 15.742 1.00 0.00 O
|
| 903 |
+
ATOM 902 CG1 VAL A 118 30.770 9.807 18.263 1.00 0.00 C
|
| 904 |
+
ATOM 903 CG2 VAL A 118 32.178 7.934 19.168 1.00 0.00 C
|
| 905 |
+
ATOM 904 N HIS A 119 32.192 5.545 16.627 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA HIS A 119 33.170 4.540 16.227 1.00 0.00 C
|
| 907 |
+
ATOM 906 C HIS A 119 32.523 3.165 16.095 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB HIS A 119 34.322 4.482 17.232 1.00 0.00 C
|
| 909 |
+
ATOM 908 O HIS A 119 31.703 2.775 16.931 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG HIS A 119 35.332 3.422 16.926 1.00 0.00 C
|
| 911 |
+
ATOM 910 CD2 HIS A 119 36.456 3.457 16.172 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND1 HIS A 119 35.238 2.141 17.423 1.00 0.00 N
|
| 913 |
+
ATOM 912 CE1 HIS A 119 36.265 1.430 16.986 1.00 0.00 C
|
| 914 |
+
ATOM 913 NE2 HIS A 119 37.019 2.205 16.225 1.00 0.00 N
|
| 915 |
+
ATOM 914 N PHE A 120 32.857 2.499 15.036 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA PHE A 120 32.459 1.109 14.849 1.00 0.00 C
|
| 917 |
+
ATOM 916 C PHE A 120 33.443 0.169 15.536 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB PHE A 120 32.363 0.770 13.359 1.00 0.00 C
|
| 919 |
+
ATOM 918 O PHE A 120 34.591 0.043 15.108 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG PHE A 120 31.614 -0.503 13.073 1.00 0.00 C
|
| 921 |
+
ATOM 920 CD1 PHE A 120 32.224 -1.739 13.248 1.00 0.00 C
|
| 922 |
+
ATOM 921 CD2 PHE A 120 30.299 -0.464 12.628 1.00 0.00 C
|
| 923 |
+
ATOM 922 CE1 PHE A 120 31.533 -2.919 12.984 1.00 0.00 C
|
| 924 |
+
ATOM 923 CE2 PHE A 120 29.602 -1.639 12.361 1.00 0.00 C
|
| 925 |
+
ATOM 924 CZ PHE A 120 30.221 -2.865 12.539 1.00 0.00 C
|
| 926 |
+
ATOM 925 N ASP A 121 32.973 -0.578 16.544 1.00 0.00 N
|
| 927 |
+
ATOM 926 CA ASP A 121 33.905 -1.353 17.357 1.00 0.00 C
|
| 928 |
+
ATOM 927 C ASP A 121 34.023 -2.786 16.842 1.00 0.00 C
|
| 929 |
+
ATOM 928 CB ASP A 121 33.464 -1.356 18.822 1.00 0.00 C
|
| 930 |
+
ATOM 929 O ASP A 121 35.126 -3.329 16.747 1.00 0.00 O
|
| 931 |
+
ATOM 930 CG ASP A 121 34.547 -1.845 19.767 1.00 0.00 C
|
| 932 |
+
ATOM 931 OD1 ASP A 121 35.613 -1.197 19.862 1.00 0.00 O
|
| 933 |
+
ATOM 932 OD2 ASP A 121 34.337 -2.891 20.420 1.00 0.00 O
|
| 934 |
+
ATOM 933 N ALA A 122 32.862 -3.354 16.534 1.00 0.00 N
|
| 935 |
+
ATOM 934 CA ALA A 122 32.904 -4.731 16.053 1.00 0.00 C
|
| 936 |
+
ATOM 935 C ALA A 122 31.549 -5.162 15.501 1.00 0.00 C
|
| 937 |
+
ATOM 936 CB ALA A 122 33.343 -5.674 17.172 1.00 0.00 C
|
| 938 |
+
ATOM 937 O ALA A 122 30.546 -4.469 15.689 1.00 0.00 O
|
| 939 |
+
ATOM 938 N SER A 123 31.551 -6.193 14.750 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA SER A 123 30.358 -6.966 14.419 1.00 0.00 C
|
| 941 |
+
ATOM 940 C SER A 123 30.452 -8.387 14.962 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB SER A 123 30.145 -7.002 12.906 1.00 0.00 C
|
| 943 |
+
ATOM 942 O SER A 123 31.521 -9.002 14.926 1.00 0.00 O
|
| 944 |
+
ATOM 943 OG SER A 123 31.216 -7.669 12.263 1.00 0.00 O
|
| 945 |
+
ATOM 944 N VAL A 124 29.316 -8.849 15.566 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA VAL A 124 29.345 -10.159 16.209 1.00 0.00 C
|
| 947 |
+
ATOM 946 C VAL A 124 28.101 -10.953 15.818 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB VAL A 124 29.438 -10.035 17.746 1.00 0.00 C
|
| 949 |
+
ATOM 948 O VAL A 124 27.062 -10.372 15.494 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG1 VAL A 124 30.758 -9.388 18.157 1.00 0.00 C
|
| 951 |
+
ATOM 950 CG2 VAL A 124 28.255 -9.234 18.288 1.00 0.00 C
|
| 952 |
+
ATOM 951 OXT VAL A 124 28.761 -11.951 16.016 1.00 0.00 O
|
| 953 |
+
TER 952 VAL A 124
|
| 954 |
+
CONECT 194 642
|
| 955 |
+
CONECT 310 727
|
| 956 |
+
CONECT 446 842
|
| 957 |
+
CONECT 496 547
|
| 958 |
+
CONECT 547 496
|
| 959 |
+
CONECT 642 194
|
| 960 |
+
CONECT 727 310
|
| 961 |
+
CONECT 842 446
|
| 962 |
+
END
|
1o0h/1o0h_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oss/1oss_ligand.mol2
ADDED
|
@@ -0,0 +1,52 @@
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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 |
+
1oss_ligand
|
| 7 |
+
18 18 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.8550 -22.9570 62.4190 C.ar 1 BEN 0.0260
|
| 14 |
+
2 C2 44.8680 -21.8170 63.2880 C.ar 1 BEN -0.0565
|
| 15 |
+
3 C3 43.6490 -21.2040 63.7150 C.ar 1 BEN -0.0618
|
| 16 |
+
4 C4 42.3960 -21.7230 63.2760 C.ar 1 BEN -0.0618
|
| 17 |
+
5 C5 42.3380 -22.8600 62.4030 C.ar 1 BEN -0.0618
|
| 18 |
+
6 C6 43.5830 -23.4710 61.9810 C.ar 1 BEN -0.0565
|
| 19 |
+
7 C 46.1000 -23.6220 61.9680 C.cat 1 BEN 0.2356
|
| 20 |
+
8 N1 46.0620 -24.4620 60.9410 N.pl3 1 BEN -0.2721
|
| 21 |
+
9 N2 47.2530 -23.3680 62.6390 N.pl3 1 BEN -0.2721
|
| 22 |
+
10 H1 45.8157 -21.4139 63.6262 H 1 BEN 0.0617
|
| 23 |
+
11 H2 43.6776 -20.3434 64.3735 H 1 BEN 0.0618
|
| 24 |
+
12 H3 41.4764 -21.2531 63.6056 H 1 BEN 0.0618
|
| 25 |
+
13 H4 41.3854 -23.2531 62.0668 H 1 BEN 0.0618
|
| 26 |
+
14 H5 43.5560 -24.3318 61.3227 H 1 BEN 0.0617
|
| 27 |
+
15 H6 46.9246 -24.9268 60.6236 H 1 BEN 0.3181
|
| 28 |
+
16 H7 45.1699 -24.6491 60.4614 H 1 BEN 0.3181
|
| 29 |
+
17 H8 47.2531 -22.7113 63.4325 H 1 BEN 0.3181
|
| 30 |
+
18 H9 48.1274 -23.8320 62.3544 H 1 BEN 0.3181
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 1 2 ar
|
| 33 |
+
2 1 6 ar
|
| 34 |
+
3 1 7 1
|
| 35 |
+
4 2 3 ar
|
| 36 |
+
5 3 4 ar
|
| 37 |
+
6 4 5 ar
|
| 38 |
+
7 5 6 ar
|
| 39 |
+
8 7 8 ar
|
| 40 |
+
9 7 9 ar
|
| 41 |
+
10 2 10 1
|
| 42 |
+
11 3 11 1
|
| 43 |
+
12 4 12 1
|
| 44 |
+
13 5 13 1
|
| 45 |
+
14 6 14 1
|
| 46 |
+
15 8 15 1
|
| 47 |
+
16 8 16 1
|
| 48 |
+
17 9 17 1
|
| 49 |
+
18 9 18 1
|
| 50 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 51 |
+
1 BEN 1
|
| 52 |
+
|
1oss/1oss_ligand.sdf
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1oss_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.8550 -22.9570 62.4190 C 0 0 0 0 0
|
| 6 |
+
44.8680 -21.8170 63.2880 C 0 0 0 0 0
|
| 7 |
+
43.6490 -21.2040 63.7150 C 0 0 0 0 0
|
| 8 |
+
42.3960 -21.7230 63.2760 C 0 0 0 0 0
|
| 9 |
+
42.3380 -22.8600 62.4030 C 0 0 0 0 0
|
| 10 |
+
43.5830 -23.4710 61.9810 C 0 0 0 0 0
|
| 11 |
+
46.1000 -23.6220 61.9680 C 0 0 0 0 0
|
| 12 |
+
46.0620 -24.4620 60.9410 N 0 0 0 0 0
|
| 13 |
+
47.2530 -23.3680 62.6390 N 0 0 0 0 0
|
| 14 |
+
45.8210 -21.4117 63.6281 H 0 0 0 0 0
|
| 15 |
+
43.6778 -20.3386 64.3771 H 0 0 0 0 0
|
| 16 |
+
41.4713 -21.2505 63.6074 H 0 0 0 0 0
|
| 17 |
+
41.3801 -23.2552 62.0649 H 0 0 0 0 0
|
| 18 |
+
43.5559 -24.3366 61.3191 H 0 0 0 0 0
|
| 19 |
+
46.9130 -24.9355 60.6376 H 0 0 0 0 0
|
| 20 |
+
48.1189 -23.8275 62.3572 H 0 0 0 0 0
|
| 21 |
+
47.2531 -22.7177 63.4248 H 0 0 0 0 0
|
| 22 |
+
1 2 4 0 0 0
|
| 23 |
+
1 6 4 0 0 0
|
| 24 |
+
1 7 1 0 0 0
|
| 25 |
+
2 3 4 0 0 0
|
| 26 |
+
3 4 4 0 0 0
|
| 27 |
+
4 5 4 0 0 0
|
| 28 |
+
5 6 4 0 0 0
|
| 29 |
+
7 8 2 0 0 0
|
| 30 |
+
7 9 1 0 0 0
|
| 31 |
+
2 10 1 0 0 0
|
| 32 |
+
3 11 1 0 0 0
|
| 33 |
+
4 12 1 0 0 0
|
| 34 |
+
5 13 1 0 0 0
|
| 35 |
+
6 14 1 0 0 0
|
| 36 |
+
8 15 1 0 0 0
|
| 37 |
+
9 16 1 0 0 0
|
| 38 |
+
9 17 1 0 0 0
|
| 39 |
+
M END
|
| 40 |
+
$$$$
|
1oss/1oss_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oss/1oss_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sdu/1sdu_ligand.mol2
ADDED
|
@@ -0,0 +1,208 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1sdu_ligand
|
| 7 |
+
94 98 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 22.4900 34.6490 16.2760 N.4 1 MK1 0.2576
|
| 14 |
+
2 C1 21.0860 34.5220 15.6530 C.3 1 MK1 0.0316
|
| 15 |
+
3 C2 20.2080 33.3980 16.2070 C.3 1 MK1 0.1092
|
| 16 |
+
4 C3 18.8930 33.4290 15.5050 C.2 1 MK1 0.2304
|
| 17 |
+
5 O1 18.9020 33.0570 14.3260 O.2 1 MK1 -0.3906
|
| 18 |
+
6 N2 17.9050 33.8850 16.2600 N.am 1 MK1 -0.2769
|
| 19 |
+
7 C4 16.5340 33.9160 15.8010 C.3 1 MK1 0.0448
|
| 20 |
+
8 C5 15.6670 34.5990 16.9150 C.3 1 MK1 -0.0396
|
| 21 |
+
9 C6 16.0650 32.6010 15.6750 C.3 1 MK1 -0.0396
|
| 22 |
+
10 C7 16.3710 34.7240 14.6040 C.3 1 MK1 -0.0396
|
| 23 |
+
11 N3 21.0370 32.1620 15.8920 N.4 1 MK1 0.2635
|
| 24 |
+
12 C8 22.3960 32.2170 16.4380 C.3 1 MK1 0.0117
|
| 25 |
+
13 C9 23.1200 33.4410 15.9830 C.3 1 MK1 0.0112
|
| 26 |
+
14 C10 20.3530 30.9880 16.4880 C.3 1 MK1 -0.0026
|
| 27 |
+
15 C11 20.5500 29.8030 15.5310 C.3 1 MK1 0.0974
|
| 28 |
+
16 O2 20.4910 28.7330 16.4360 O.3 1 MK1 -0.3864
|
| 29 |
+
17 C12 19.3540 29.6770 14.5540 C.3 1 MK1 -0.0003
|
| 30 |
+
18 C13 19.4510 28.4760 13.5860 C.3 1 MK1 0.0608
|
| 31 |
+
19 C14 18.1360 28.4130 12.7500 C.3 1 MK1 0.0007
|
| 32 |
+
20 C15 18.1380 27.3760 11.6940 C.ar 1 MK1 -0.0405
|
| 33 |
+
21 C16 18.2960 26.0280 12.0500 C.ar 1 MK1 -0.0602
|
| 34 |
+
22 C17 18.3000 25.0690 11.0230 C.ar 1 MK1 -0.0686
|
| 35 |
+
23 C18 18.1340 25.4980 9.7160 C.ar 1 MK1 -0.0687
|
| 36 |
+
24 C19 17.9710 26.8340 9.3770 C.ar 1 MK1 -0.0686
|
| 37 |
+
25 C20 17.9860 27.7900 10.3810 C.ar 1 MK1 -0.0602
|
| 38 |
+
26 C21 20.5790 28.6310 12.5990 C.2 1 MK1 0.1831
|
| 39 |
+
27 O3 20.8840 29.6850 11.9850 O.2 1 MK1 -0.3964
|
| 40 |
+
28 N4 21.2060 27.5160 12.3440 N.am 1 MK1 -0.2707
|
| 41 |
+
29 C22 22.2100 27.3920 11.3130 C.3 1 MK1 0.1006
|
| 42 |
+
30 C23 22.1360 26.0410 10.6250 C.3 1 MK1 0.0951
|
| 43 |
+
31 O4 22.0140 24.9160 11.5440 O.3 1 MK1 -0.3857
|
| 44 |
+
32 C24 23.4720 25.9700 9.8950 C.3 1 MK1 0.0085
|
| 45 |
+
33 C25 24.5050 26.6700 10.7540 C.ar 1 MK1 -0.0361
|
| 46 |
+
34 C26 25.8520 26.6850 10.9310 C.ar 1 MK1 -0.0667
|
| 47 |
+
35 C27 26.4610 27.5260 11.8580 C.ar 1 MK1 -0.0755
|
| 48 |
+
36 C28 25.7300 28.4010 12.6500 C.ar 1 MK1 -0.0754
|
| 49 |
+
37 C29 24.3670 28.4300 12.4870 C.ar 1 MK1 -0.0646
|
| 50 |
+
38 C30 23.6800 27.6230 11.6250 C.ar 1 MK1 -0.0133
|
| 51 |
+
39 C31 23.1300 35.8060 15.6500 C.3 1 MK1 0.0087
|
| 52 |
+
40 C32 22.5830 37.1560 16.0470 C.ar 1 MK1 0.0294
|
| 53 |
+
41 C33 22.5090 37.5080 17.3970 C.ar 1 MK1 0.0176
|
| 54 |
+
42 N5 21.9640 38.7480 17.7810 N.ar 1 MK1 -0.3042
|
| 55 |
+
43 C34 21.5260 39.5520 16.7370 C.ar 1 MK1 0.0042
|
| 56 |
+
44 C35 21.5670 39.2460 15.3740 C.ar 1 MK1 -0.0403
|
| 57 |
+
45 C36 22.1180 38.0100 15.0610 C.ar 1 MK1 -0.0354
|
| 58 |
+
46 H1 22.4419 34.7837 17.2738 H 1 MK1 0.2056
|
| 59 |
+
47 H2 21.2105 34.3513 14.5735 H 1 MK1 0.0899
|
| 60 |
+
48 H3 20.5579 35.4732 15.8154 H 1 MK1 0.0899
|
| 61 |
+
49 H4 20.0497 33.4975 17.2910 H 1 MK1 0.1155
|
| 62 |
+
50 H5 18.1142 34.2193 17.1789 H 1 MK1 0.1859
|
| 63 |
+
51 H6 14.6165 34.6358 16.5909 H 1 MK1 0.0254
|
| 64 |
+
52 H7 16.0330 35.6216 17.0891 H 1 MK1 0.0254
|
| 65 |
+
53 H8 15.7433 34.0187 17.8463 H 1 MK1 0.0254
|
| 66 |
+
54 H9 15.0219 32.6156 15.3260 H 1 MK1 0.0254
|
| 67 |
+
55 H10 16.1178 32.0977 16.6517 H 1 MK1 0.0254
|
| 68 |
+
56 H11 16.6871 32.0578 14.9484 H 1 MK1 0.0254
|
| 69 |
+
57 H12 15.3148 34.7152 14.2968 H 1 MK1 0.0254
|
| 70 |
+
58 H13 16.9915 34.3107 13.7953 H 1 MK1 0.0254
|
| 71 |
+
59 H14 16.6832 35.7576 14.8140 H 1 MK1 0.0254
|
| 72 |
+
60 H15 21.0930 32.0550 14.8913 H 1 MK1 0.2061
|
| 73 |
+
61 H16 22.9516 31.3284 16.1039 H 1 MK1 0.0868
|
| 74 |
+
62 H17 22.3398 32.2228 17.5365 H 1 MK1 0.0868
|
| 75 |
+
63 H18 24.1096 33.4486 16.4631 H 1 MK1 0.0868
|
| 76 |
+
64 H19 23.2424 33.3774 14.8917 H 1 MK1 0.0868
|
| 77 |
+
65 H20 19.2802 31.1994 16.6078 H 1 MK1 0.0840
|
| 78 |
+
66 H21 20.7927 30.7553 17.4691 H 1 MK1 0.0840
|
| 79 |
+
67 H22 21.5031 29.8553 14.9843 H 1 MK1 0.0648
|
| 80 |
+
68 H23 19.6480 28.7362 16.8739 H 1 MK1 0.2100
|
| 81 |
+
69 H24 19.2984 30.5985 13.9559 H 1 MK1 0.0321
|
| 82 |
+
70 H25 18.4339 29.5687 15.1470 H 1 MK1 0.0321
|
| 83 |
+
71 H26 19.5865 27.5499 14.1640 H 1 MK1 0.0561
|
| 84 |
+
72 H27 17.9838 29.3919 12.2719 H 1 MK1 0.0453
|
| 85 |
+
73 H28 17.3010 28.2058 13.4354 H 1 MK1 0.0453
|
| 86 |
+
74 H29 18.4116 25.7349 13.0872 H 1 MK1 0.0557
|
| 87 |
+
75 H30 18.4301 24.0167 11.2483 H 1 MK1 0.0599
|
| 88 |
+
76 H31 18.1313 24.7580 8.9238 H 1 MK1 0.0559
|
| 89 |
+
77 H32 17.8339 27.1258 8.3420 H 1 MK1 0.0599
|
| 90 |
+
78 H33 17.8807 28.8422 10.1428 H 1 MK1 0.0557
|
| 91 |
+
79 H34 20.9807 26.7081 12.8885 H 1 MK1 0.1880
|
| 92 |
+
80 H35 21.9410 28.1574 10.5702 H 1 MK1 0.0732
|
| 93 |
+
81 H36 21.2940 26.0172 9.9176 H 1 MK1 0.0659
|
| 94 |
+
82 H37 21.9730 24.1066 11.0483 H 1 MK1 0.2103
|
| 95 |
+
83 H38 23.3931 26.4728 8.9198 H 1 MK1 0.0439
|
| 96 |
+
84 H39 23.7607 24.9194 9.7436 H 1 MK1 0.0439
|
| 97 |
+
85 H40 26.4695 26.0238 10.3338 H 1 MK1 0.0537
|
| 98 |
+
86 H41 27.5393 27.4968 11.9648 H 1 MK1 0.0541
|
| 99 |
+
87 H42 26.2200 29.0414 13.3745 H 1 MK1 0.0541
|
| 100 |
+
88 H43 23.7999 29.1384 13.0801 H 1 MK1 0.0538
|
| 101 |
+
89 H44 23.0188 35.7043 14.5604 H 1 MK1 0.0997
|
| 102 |
+
90 H45 24.1978 35.7842 15.9133 H 1 MK1 0.0997
|
| 103 |
+
91 H46 22.8734 36.8223 18.1533 H 1 MK1 0.0767
|
| 104 |
+
92 H47 21.1096 40.5158 17.0069 H 1 MK1 0.0767
|
| 105 |
+
93 H48 21.1953 39.9249 14.6151 H 1 MK1 0.0693
|
| 106 |
+
94 H49 22.1855 37.7073 14.0223 H 1 MK1 0.0680
|
| 107 |
+
@<TRIPOS>BOND
|
| 108 |
+
1 1 2 1
|
| 109 |
+
2 1 13 1
|
| 110 |
+
3 1 39 1
|
| 111 |
+
4 2 3 1
|
| 112 |
+
5 3 4 1
|
| 113 |
+
6 3 11 1
|
| 114 |
+
7 4 5 2
|
| 115 |
+
8 4 6 am
|
| 116 |
+
9 6 7 1
|
| 117 |
+
10 7 8 1
|
| 118 |
+
11 7 9 1
|
| 119 |
+
12 7 10 1
|
| 120 |
+
13 11 12 1
|
| 121 |
+
14 11 14 1
|
| 122 |
+
15 12 13 1
|
| 123 |
+
16 14 15 1
|
| 124 |
+
17 15 16 1
|
| 125 |
+
18 15 17 1
|
| 126 |
+
19 17 18 1
|
| 127 |
+
20 18 19 1
|
| 128 |
+
21 18 26 1
|
| 129 |
+
22 19 20 1
|
| 130 |
+
23 20 21 ar
|
| 131 |
+
24 20 25 ar
|
| 132 |
+
25 21 22 ar
|
| 133 |
+
26 22 23 ar
|
| 134 |
+
27 23 24 ar
|
| 135 |
+
28 24 25 ar
|
| 136 |
+
29 26 27 2
|
| 137 |
+
30 26 28 am
|
| 138 |
+
31 28 29 1
|
| 139 |
+
32 29 30 1
|
| 140 |
+
33 29 38 1
|
| 141 |
+
34 30 31 1
|
| 142 |
+
35 30 32 1
|
| 143 |
+
36 32 33 1
|
| 144 |
+
37 33 34 ar
|
| 145 |
+
38 33 38 ar
|
| 146 |
+
39 34 35 ar
|
| 147 |
+
40 35 36 ar
|
| 148 |
+
41 36 37 ar
|
| 149 |
+
42 37 38 ar
|
| 150 |
+
43 39 40 1
|
| 151 |
+
44 40 41 ar
|
| 152 |
+
45 40 45 ar
|
| 153 |
+
46 41 42 ar
|
| 154 |
+
47 42 43 ar
|
| 155 |
+
48 43 44 ar
|
| 156 |
+
49 44 45 ar
|
| 157 |
+
50 1 46 1
|
| 158 |
+
51 2 47 1
|
| 159 |
+
52 2 48 1
|
| 160 |
+
53 3 49 1
|
| 161 |
+
54 6 50 1
|
| 162 |
+
55 8 51 1
|
| 163 |
+
56 8 52 1
|
| 164 |
+
57 8 53 1
|
| 165 |
+
58 9 54 1
|
| 166 |
+
59 9 55 1
|
| 167 |
+
60 9 56 1
|
| 168 |
+
61 10 57 1
|
| 169 |
+
62 10 58 1
|
| 170 |
+
63 10 59 1
|
| 171 |
+
64 11 60 1
|
| 172 |
+
65 12 61 1
|
| 173 |
+
66 12 62 1
|
| 174 |
+
67 13 63 1
|
| 175 |
+
68 13 64 1
|
| 176 |
+
69 14 65 1
|
| 177 |
+
70 14 66 1
|
| 178 |
+
71 15 67 1
|
| 179 |
+
72 16 68 1
|
| 180 |
+
73 17 69 1
|
| 181 |
+
74 17 70 1
|
| 182 |
+
75 18 71 1
|
| 183 |
+
76 19 72 1
|
| 184 |
+
77 19 73 1
|
| 185 |
+
78 21 74 1
|
| 186 |
+
79 22 75 1
|
| 187 |
+
80 23 76 1
|
| 188 |
+
81 24 77 1
|
| 189 |
+
82 25 78 1
|
| 190 |
+
83 28 79 1
|
| 191 |
+
84 29 80 1
|
| 192 |
+
85 30 81 1
|
| 193 |
+
86 31 82 1
|
| 194 |
+
87 32 83 1
|
| 195 |
+
88 32 84 1
|
| 196 |
+
89 34 85 1
|
| 197 |
+
90 35 86 1
|
| 198 |
+
91 36 87 1
|
| 199 |
+
92 37 88 1
|
| 200 |
+
93 39 89 1
|
| 201 |
+
94 39 90 1
|
| 202 |
+
95 41 91 1
|
| 203 |
+
96 43 92 1
|
| 204 |
+
97 44 93 1
|
| 205 |
+
98 45 94 1
|
| 206 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 207 |
+
1 MK1 1
|
| 208 |
+
|
1sdu/1sdu_ligand.sdf
ADDED
|
@@ -0,0 +1,198 @@
|
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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 |
+
1sdu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
94 98 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.4900 34.6490 16.2760 N 0 3 0 0 0
|
| 6 |
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18.8930 33.4290 15.5050 C 0 0 0 0 0
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18.9020 33.0570 14.3260 O 0 0 0 0 0
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| 10 |
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17.9050 33.8850 16.2600 N 0 0 0 0 0
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| 11 |
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16.5340 33.9160 15.8010 C 0 0 0 0 0
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15.6670 34.5990 16.9150 C 0 0 0 0 0
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16.0650 32.6010 15.6750 C 0 0 0 0 0
|
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|
| 15 |
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21.0370 32.1620 15.8920 N 0 3 0 0 0
|
| 16 |
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22.3960 32.2170 16.4380 C 0 0 0 0 0
|
| 17 |
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23.1200 33.4410 15.9830 C 0 0 0 0 0
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| 18 |
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| 19 |
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| 21 |
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19.3540 29.6770 14.5540 C 0 0 0 0 0
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18.1360 28.4130 12.7500 C 0 0 0 0 0
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| 24 |
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18.1380 27.3760 11.6940 C 0 0 0 0 0
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| 25 |
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18.2960 26.0280 12.0500 C 0 0 0 0 0
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| 26 |
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18.3000 25.0690 11.0230 C 0 0 0 0 0
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| 27 |
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18.1340 25.4980 9.7160 C 0 0 0 0 0
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| 28 |
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17.9710 26.8340 9.3770 C 0 0 0 0 0
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| 29 |
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17.9860 27.7900 10.3810 C 0 0 0 0 0
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| 30 |
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20.5790 28.6310 12.5990 C 0 0 0 0 0
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| 31 |
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20.8840 29.6850 11.9850 O 0 0 0 0 0
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| 32 |
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21.2060 27.5160 12.3440 N 0 0 0 0 0
|
| 33 |
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22.2100 27.3920 11.3130 C 0 0 0 0 0
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| 34 |
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| 35 |
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22.0140 24.9160 11.5440 O 0 0 0 0 0
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| 37 |
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| 39 |
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26.4610 27.5260 11.8580 C 0 0 0 0 0
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| 40 |
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25.7300 28.4010 12.6500 C 0 0 0 0 0
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| 41 |
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24.3670 28.4300 12.4870 C 0 0 0 0 0
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| 42 |
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23.6800 27.6230 11.6250 C 0 0 0 0 0
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| 43 |
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23.1300 35.8060 15.6500 C 0 0 0 0 0
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| 44 |
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| 45 |
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22.5090 37.5080 17.3970 C 0 0 0 0 0
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| 48 |
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22.1180 38.0100 15.0610 C 0 0 0 0 0
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22.5107 34.8022 17.2842 H 0 0 0 0 0
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21.2379 34.3004 14.5966 H 0 0 0 0 0
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14.6189 34.5875 16.6160 H 0 0 0 0 0
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| 69 |
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| 70 |
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| 73 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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18.1313 24.7540 8.9195 H 0 0 0 0 0
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| 81 |
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| 82 |
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| 83 |
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| 84 |
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| 85 |
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| 86 |
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21.9726 24.0981 11.0431 H 0 0 0 0 0
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| 87 |
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23.3980 26.4541 8.9212 H 0 0 0 0 0
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| 88 |
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| 89 |
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26.4729 26.0201 10.3305 H 0 0 0 0 0
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| 90 |
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27.5453 27.4967 11.9654 H 0 0 0 0 0
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| 91 |
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26.2227 29.0449 13.3785 H 0 0 0 0 0
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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|
| 161 |
+
10 59 1 0 0 0
|
| 162 |
+
11 60 1 0 0 0
|
| 163 |
+
12 61 1 0 0 0
|
| 164 |
+
12 62 1 0 0 0
|
| 165 |
+
13 63 1 0 0 0
|
| 166 |
+
13 64 1 0 0 0
|
| 167 |
+
14 65 1 0 0 0
|
| 168 |
+
14 66 1 0 0 0
|
| 169 |
+
15 67 1 0 0 0
|
| 170 |
+
16 68 1 0 0 0
|
| 171 |
+
17 69 1 0 0 0
|
| 172 |
+
17 70 1 0 0 0
|
| 173 |
+
18 71 1 0 0 0
|
| 174 |
+
19 72 1 0 0 0
|
| 175 |
+
19 73 1 0 0 0
|
| 176 |
+
21 74 1 0 0 0
|
| 177 |
+
22 75 1 0 0 0
|
| 178 |
+
23 76 1 0 0 0
|
| 179 |
+
24 77 1 0 0 0
|
| 180 |
+
25 78 1 0 0 0
|
| 181 |
+
28 79 1 0 0 0
|
| 182 |
+
29 80 1 0 0 0
|
| 183 |
+
30 81 1 0 0 0
|
| 184 |
+
31 82 1 0 0 0
|
| 185 |
+
32 83 1 0 0 0
|
| 186 |
+
32 84 1 0 0 0
|
| 187 |
+
34 85 1 0 0 0
|
| 188 |
+
35 86 1 0 0 0
|
| 189 |
+
36 87 1 0 0 0
|
| 190 |
+
37 88 1 0 0 0
|
| 191 |
+
39 89 1 0 0 0
|
| 192 |
+
39 90 1 0 0 0
|
| 193 |
+
41 91 1 0 0 0
|
| 194 |
+
43 92 1 0 0 0
|
| 195 |
+
44 93 1 0 0 0
|
| 196 |
+
45 94 1 0 0 0
|
| 197 |
+
M END
|
| 198 |
+
$$$$
|
1sdu/1sdu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sdu/1sdu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sqp/1sqp_ligand.mol2
ADDED
|
@@ -0,0 +1,149 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1sqp_ligand
|
| 7 |
+
66 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 66.4770 58.6540 168.1130 O.2 1 MYX -0.4200
|
| 14 |
+
2 C1 67.2970 59.5610 168.0940 C.2 1 MYX 0.1486
|
| 15 |
+
3 N1 67.0800 60.6070 167.2990 N.am 1 MYX -0.3114
|
| 16 |
+
4 C2 68.5770 59.5160 168.9290 C.2 1 MYX 0.0077
|
| 17 |
+
5 C3 68.9790 58.5510 169.8500 C.2 1 MYX 0.1024
|
| 18 |
+
6 O2 70.2340 58.6990 170.5960 O.3 1 MYX -0.3001
|
| 19 |
+
7 C4 71.0910 59.8200 170.5010 C.3 1 MYX 0.0690
|
| 20 |
+
8 C5 68.2020 57.2730 170.1130 C.3 1 MYX 0.0675
|
| 21 |
+
9 C6 67.5670 57.3660 171.5030 C.3 1 MYX -0.0398
|
| 22 |
+
10 C7 69.1270 56.0670 169.9760 C.3 1 MYX 0.1059
|
| 23 |
+
11 O3 68.6270 54.8540 170.5710 O.3 1 MYX -0.3630
|
| 24 |
+
12 C8 69.6580 54.0270 171.1430 C.3 1 MYX 0.0402
|
| 25 |
+
13 C9 69.6750 55.9030 168.5610 C.2 1 MYX -0.0512
|
| 26 |
+
14 C10 69.3830 54.8800 167.7490 C.2 1 MYX -0.0688
|
| 27 |
+
15 C11 70.1060 54.7350 166.4380 C.2 1 MYX 0.0009
|
| 28 |
+
16 C12 69.8170 53.6910 165.6560 C.2 1 MYX 0.0088
|
| 29 |
+
17 N2 71.0290 55.5970 165.9880 N.2 1 MYX -0.3173
|
| 30 |
+
18 C13 71.4770 55.1940 164.6790 C.2 1 MYX 0.1049
|
| 31 |
+
19 C14 72.4960 55.8270 163.8630 C.2 1 MYX 0.0579
|
| 32 |
+
20 C15 73.2610 56.8890 164.3330 C.2 1 MYX 0.0304
|
| 33 |
+
21 N3 72.8590 55.3700 162.5920 N.2 1 MYX -0.3065
|
| 34 |
+
22 C16 73.9370 56.1800 162.0650 C.2 1 MYX 0.1099
|
| 35 |
+
23 C17 74.6260 55.9310 160.7130 C.3 1 MYX 0.0513
|
| 36 |
+
24 C18 73.7770 55.0990 159.7700 C.3 1 MYX -0.0361
|
| 37 |
+
25 C19 75.0820 57.2190 160.0430 C.2 1 MYX -0.0661
|
| 38 |
+
26 C20 76.4290 57.4020 159.8280 C.2 1 MYX -0.0870
|
| 39 |
+
27 C21 76.9030 58.6870 159.1660 C.2 1 MYX -0.0889
|
| 40 |
+
28 C22 78.2520 58.8640 158.9540 C.2 1 MYX -0.0837
|
| 41 |
+
29 C23 78.7640 60.1350 158.3020 C.3 1 MYX -0.0210
|
| 42 |
+
30 C24 79.3620 61.0460 159.3630 C.3 1 MYX -0.0527
|
| 43 |
+
31 C25 79.8150 59.8170 157.2440 C.3 1 MYX -0.0527
|
| 44 |
+
32 S1 70.7080 53.7470 164.2160 S.3 1 MYX -0.0137
|
| 45 |
+
33 S2 74.4640 57.3670 163.2160 S.3 1 MYX 0.0114
|
| 46 |
+
34 H 66.2413 60.6419 166.7196 H 1 MYX 0.1782
|
| 47 |
+
35 H 67.7525 61.3733 167.2694 H 1 MYX 0.1782
|
| 48 |
+
36 H 69.2657 60.3485 168.7847 H 1 MYX 0.0195
|
| 49 |
+
37 H 71.4326 59.9284 169.4716 H 1 MYX 0.0597
|
| 50 |
+
38 H 70.5490 60.7166 170.8017 H 1 MYX 0.0597
|
| 51 |
+
39 H 71.9496 59.6759 171.1568 H 1 MYX 0.0597
|
| 52 |
+
40 H 67.4043 57.1459 169.3812 H 1 MYX 0.0622
|
| 53 |
+
41 H 68.3502 57.4860 172.2515 H 1 MYX 0.0268
|
| 54 |
+
42 H 66.8952 58.2237 171.5375 H 1 MYX 0.0268
|
| 55 |
+
43 H 67.0051 56.4543 171.7061 H 1 MYX 0.0268
|
| 56 |
+
44 H 69.9937 56.2992 170.5949 H 1 MYX 0.0815
|
| 57 |
+
45 H 70.3664 53.7417 170.3653 H 1 MYX 0.0526
|
| 58 |
+
46 H 70.1775 54.5836 171.9230 H 1 MYX 0.0526
|
| 59 |
+
47 H 69.2077 53.1319 171.5722 H 1 MYX 0.0526
|
| 60 |
+
48 H 70.3506 56.6718 168.1860 H 1 MYX 0.0670
|
| 61 |
+
49 H 68.6231 54.1536 168.0370 H 1 MYX 0.0412
|
| 62 |
+
50 H 69.1031 52.9076 165.9105 H 1 MYX 0.0688
|
| 63 |
+
51 H 73.1108 57.3628 165.3031 H 1 MYX 0.0828
|
| 64 |
+
52 H 75.5194 55.3505 160.9434 H 1 MYX 0.0720
|
| 65 |
+
53 H 73.5730 54.1302 160.2259 H 1 MYX 0.0288
|
| 66 |
+
54 H 72.8372 55.6163 159.5772 H 1 MYX 0.0288
|
| 67 |
+
55 H 74.3131 54.9549 158.8319 H 1 MYX 0.0288
|
| 68 |
+
56 H 74.3599 57.9776 159.7410 H 1 MYX 0.0626
|
| 69 |
+
57 H 77.1457 56.6374 160.1277 H 1 MYX 0.0416
|
| 70 |
+
58 H 76.1883 59.4531 158.8652 H 1 MYX 0.0404
|
| 71 |
+
59 H 78.9552 58.0877 159.2558 H 1 MYX 0.0616
|
| 72 |
+
60 H 77.9277 60.6370 157.8155 H 1 MYX 0.0469
|
| 73 |
+
61 H 78.5968 61.2973 160.0975 H 1 MYX 0.0258
|
| 74 |
+
62 H 80.1873 60.5333 159.8571 H 1 MYX 0.0258
|
| 75 |
+
63 H 79.7289 61.9580 158.8921 H 1 MYX 0.0258
|
| 76 |
+
64 H 80.6530 59.2990 157.7104 H 1 MYX 0.0258
|
| 77 |
+
65 H 79.3748 59.1808 156.4762 H 1 MYX 0.0258
|
| 78 |
+
66 H 80.1658 60.7447 156.7918 H 1 MYX 0.0258
|
| 79 |
+
@<TRIPOS>BOND
|
| 80 |
+
1 1 2 2
|
| 81 |
+
2 2 3 am
|
| 82 |
+
3 2 4 1
|
| 83 |
+
4 4 5 2
|
| 84 |
+
5 5 6 1
|
| 85 |
+
6 5 8 1
|
| 86 |
+
7 6 7 1
|
| 87 |
+
8 8 9 1
|
| 88 |
+
9 8 10 1
|
| 89 |
+
10 10 11 1
|
| 90 |
+
11 10 13 1
|
| 91 |
+
12 11 12 1
|
| 92 |
+
13 13 14 2
|
| 93 |
+
14 14 15 1
|
| 94 |
+
15 15 16 2
|
| 95 |
+
16 15 17 1
|
| 96 |
+
17 16 32 1
|
| 97 |
+
18 17 18 2
|
| 98 |
+
19 18 19 1
|
| 99 |
+
20 18 32 1
|
| 100 |
+
21 19 20 2
|
| 101 |
+
22 19 21 1
|
| 102 |
+
23 20 33 1
|
| 103 |
+
24 21 22 2
|
| 104 |
+
25 22 23 1
|
| 105 |
+
26 22 33 1
|
| 106 |
+
27 23 24 1
|
| 107 |
+
28 23 25 1
|
| 108 |
+
29 25 26 2
|
| 109 |
+
30 26 27 1
|
| 110 |
+
31 27 28 2
|
| 111 |
+
32 28 29 1
|
| 112 |
+
33 29 30 1
|
| 113 |
+
34 29 31 1
|
| 114 |
+
35 3 34 1
|
| 115 |
+
36 3 35 1
|
| 116 |
+
37 4 36 1
|
| 117 |
+
38 7 37 1
|
| 118 |
+
39 7 38 1
|
| 119 |
+
40 7 39 1
|
| 120 |
+
41 8 40 1
|
| 121 |
+
42 9 41 1
|
| 122 |
+
43 9 42 1
|
| 123 |
+
44 9 43 1
|
| 124 |
+
45 10 44 1
|
| 125 |
+
46 12 45 1
|
| 126 |
+
47 12 46 1
|
| 127 |
+
48 12 47 1
|
| 128 |
+
49 13 48 1
|
| 129 |
+
50 14 49 1
|
| 130 |
+
51 16 50 1
|
| 131 |
+
52 20 51 1
|
| 132 |
+
53 23 52 1
|
| 133 |
+
54 24 53 1
|
| 134 |
+
55 24 54 1
|
| 135 |
+
56 24 55 1
|
| 136 |
+
57 25 56 1
|
| 137 |
+
58 26 57 1
|
| 138 |
+
59 27 58 1
|
| 139 |
+
60 28 59 1
|
| 140 |
+
61 29 60 1
|
| 141 |
+
62 30 61 1
|
| 142 |
+
63 30 62 1
|
| 143 |
+
64 30 63 1
|
| 144 |
+
65 31 64 1
|
| 145 |
+
66 31 65 1
|
| 146 |
+
67 31 66 1
|
| 147 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 148 |
+
1 MYX 1
|
| 149 |
+
|
1sqp/1sqp_ligand.sdf
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1sqp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
66 67 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
66.4770 58.6540 168.1130 O 0 0 0 0 0
|
| 6 |
+
67.2970 59.5610 168.0940 C 0 0 0 0 0
|
| 7 |
+
67.0800 60.6070 167.2990 N 0 0 0 0 0
|
| 8 |
+
68.5770 59.5160 168.9290 C 0 0 0 0 0
|
| 9 |
+
68.9790 58.5510 169.8500 C 0 0 0 0 0
|
| 10 |
+
70.2340 58.6990 170.5960 O 0 0 0 0 0
|
| 11 |
+
71.0910 59.8200 170.5010 C 0 0 0 0 0
|
| 12 |
+
68.2020 57.2730 170.1130 C 0 0 0 0 0
|
| 13 |
+
67.5670 57.3660 171.5030 C 0 0 0 0 0
|
| 14 |
+
69.1270 56.0670 169.9760 C 0 0 0 0 0
|
| 15 |
+
68.6270 54.8540 170.5710 O 0 0 0 0 0
|
| 16 |
+
69.6580 54.0270 171.1430 C 0 0 0 0 0
|
| 17 |
+
69.6750 55.9030 168.5610 C 0 0 0 0 0
|
| 18 |
+
69.3830 54.8800 167.7490 C 0 0 0 0 0
|
| 19 |
+
70.1060 54.7350 166.4380 C 0 0 0 0 0
|
| 20 |
+
69.8170 53.6910 165.6560 C 0 0 0 0 0
|
| 21 |
+
71.0290 55.5970 165.9880 N 0 0 0 0 0
|
| 22 |
+
71.4770 55.1940 164.6790 C 0 0 0 0 0
|
| 23 |
+
72.4960 55.8270 163.8630 C 0 0 0 0 0
|
| 24 |
+
73.2610 56.8890 164.3330 C 0 0 0 0 0
|
| 25 |
+
72.8590 55.3700 162.5920 N 0 0 0 0 0
|
| 26 |
+
73.9370 56.1800 162.0650 C 0 0 0 0 0
|
| 27 |
+
74.6260 55.9310 160.7130 C 0 0 0 0 0
|
| 28 |
+
73.7770 55.0990 159.7700 C 0 0 0 0 0
|
| 29 |
+
75.0820 57.2190 160.0430 C 0 0 0 0 0
|
| 30 |
+
76.4290 57.4020 159.8280 C 0 0 0 0 0
|
| 31 |
+
76.9030 58.6870 159.1660 C 0 0 0 0 0
|
| 32 |
+
78.2520 58.8640 158.9540 C 0 0 0 0 0
|
| 33 |
+
78.7640 60.1350 158.3020 C 0 0 0 0 0
|
| 34 |
+
79.3620 61.0460 159.3630 C 0 0 0 0 0
|
| 35 |
+
79.8150 59.8170 157.2440 C 0 0 0 0 0
|
| 36 |
+
70.7080 53.7470 164.2160 S 0 0 0 0 0
|
| 37 |
+
74.4640 57.3670 163.2160 S 0 0 0 0 0
|
| 38 |
+
66.2413 60.6419 166.7196 H 0 0 0 0 0
|
| 39 |
+
67.7525 61.3733 167.2694 H 0 0 0 0 0
|
| 40 |
+
69.2657 60.3485 168.7847 H 0 0 0 0 0
|
| 41 |
+
71.4326 59.9284 169.4716 H 0 0 0 0 0
|
| 42 |
+
70.5490 60.7166 170.8017 H 0 0 0 0 0
|
| 43 |
+
71.9496 59.6759 171.1568 H 0 0 0 0 0
|
| 44 |
+
67.4043 57.1459 169.3812 H 0 0 0 0 0
|
| 45 |
+
66.9803 56.4674 171.6939 H 0 0 0 0 0
|
| 46 |
+
68.3517 57.4556 172.2543 H 0 0 0 0 0
|
| 47 |
+
66.9185 58.2410 171.5470 H 0 0 0 0 0
|
| 48 |
+
69.9937 56.2992 170.5949 H 0 0 0 0 0
|
| 49 |
+
70.3664 53.7417 170.3653 H 0 0 0 0 0
|
| 50 |
+
70.1775 54.5836 171.9230 H 0 0 0 0 0
|
| 51 |
+
69.2077 53.1319 171.5722 H 0 0 0 0 0
|
| 52 |
+
70.3506 56.6718 168.1860 H 0 0 0 0 0
|
| 53 |
+
68.6231 54.1536 168.0370 H 0 0 0 0 0
|
| 54 |
+
69.1031 52.9076 165.9105 H 0 0 0 0 0
|
| 55 |
+
73.1108 57.3628 165.3031 H 0 0 0 0 0
|
| 56 |
+
75.5194 55.3505 160.9434 H 0 0 0 0 0
|
| 57 |
+
73.5730 54.1302 160.2259 H 0 0 0 0 0
|
| 58 |
+
72.8372 55.6163 159.5772 H 0 0 0 0 0
|
| 59 |
+
74.3131 54.9549 158.8319 H 0 0 0 0 0
|
| 60 |
+
74.3599 57.9776 159.7410 H 0 0 0 0 0
|
| 61 |
+
77.1457 56.6374 160.1277 H 0 0 0 0 0
|
| 62 |
+
76.1883 59.4531 158.8652 H 0 0 0 0 0
|
| 63 |
+
78.9552 58.0877 159.2558 H 0 0 0 0 0
|
| 64 |
+
77.9277 60.6370 157.8155 H 0 0 0 0 0
|
| 65 |
+
78.5968 61.2973 160.0975 H 0 0 0 0 0
|
| 66 |
+
80.1873 60.5333 159.8571 H 0 0 0 0 0
|
| 67 |
+
79.7289 61.9580 158.8921 H 0 0 0 0 0
|
| 68 |
+
80.6530 59.2990 157.7104 H 0 0 0 0 0
|
| 69 |
+
79.3748 59.1808 156.4762 H 0 0 0 0 0
|
| 70 |
+
80.1658 60.7447 156.7918 H 0 0 0 0 0
|
| 71 |
+
1 2 2 0 0 0
|
| 72 |
+
2 3 1 0 0 0
|
| 73 |
+
2 4 1 0 0 0
|
| 74 |
+
4 5 2 0 0 0
|
| 75 |
+
5 6 1 0 0 0
|
| 76 |
+
5 8 1 0 0 0
|
| 77 |
+
6 7 1 0 0 0
|
| 78 |
+
8 9 1 0 0 0
|
| 79 |
+
8 10 1 0 0 0
|
| 80 |
+
10 11 1 0 0 0
|
| 81 |
+
10 13 1 0 0 0
|
| 82 |
+
11 12 1 0 0 0
|
| 83 |
+
13 14 2 0 0 0
|
| 84 |
+
14 15 1 0 0 0
|
| 85 |
+
15 16 4 0 0 0
|
| 86 |
+
15 17 4 0 0 0
|
| 87 |
+
16 32 4 0 0 0
|
| 88 |
+
17 18 4 0 0 0
|
| 89 |
+
18 19 1 0 0 0
|
| 90 |
+
18 32 4 0 0 0
|
| 91 |
+
19 20 4 0 0 0
|
| 92 |
+
19 21 4 0 0 0
|
| 93 |
+
20 33 4 0 0 0
|
| 94 |
+
21 22 4 0 0 0
|
| 95 |
+
22 23 1 0 0 0
|
| 96 |
+
22 33 4 0 0 0
|
| 97 |
+
23 24 1 0 0 0
|
| 98 |
+
23 25 1 0 0 0
|
| 99 |
+
25 26 2 0 0 0
|
| 100 |
+
26 27 1 0 0 0
|
| 101 |
+
27 28 2 0 0 0
|
| 102 |
+
28 29 1 0 0 0
|
| 103 |
+
29 30 1 0 0 0
|
| 104 |
+
29 31 1 0 0 0
|
| 105 |
+
3 34 1 0 0 0
|
| 106 |
+
3 35 1 0 0 0
|
| 107 |
+
4 36 1 0 0 0
|
| 108 |
+
7 37 1 0 0 0
|
| 109 |
+
7 38 1 0 0 0
|
| 110 |
+
7 39 1 0 0 0
|
| 111 |
+
8 40 1 0 0 0
|
| 112 |
+
9 41 1 0 0 0
|
| 113 |
+
9 42 1 0 0 0
|
| 114 |
+
9 43 1 0 0 0
|
| 115 |
+
10 44 1 0 0 0
|
| 116 |
+
12 45 1 0 0 0
|
| 117 |
+
12 46 1 0 0 0
|
| 118 |
+
12 47 1 0 0 0
|
| 119 |
+
13 48 1 0 0 0
|
| 120 |
+
14 49 1 0 0 0
|
| 121 |
+
16 50 1 0 0 0
|
| 122 |
+
20 51 1 0 0 0
|
| 123 |
+
23 52 1 0 0 0
|
| 124 |
+
24 53 1 0 0 0
|
| 125 |
+
24 54 1 0 0 0
|
| 126 |
+
24 55 1 0 0 0
|
| 127 |
+
25 56 1 0 0 0
|
| 128 |
+
26 57 1 0 0 0
|
| 129 |
+
27 58 1 0 0 0
|
| 130 |
+
28 59 1 0 0 0
|
| 131 |
+
29 60 1 0 0 0
|
| 132 |
+
30 61 1 0 0 0
|
| 133 |
+
30 62 1 0 0 0
|
| 134 |
+
30 63 1 0 0 0
|
| 135 |
+
31 64 1 0 0 0
|
| 136 |
+
31 65 1 0 0 0
|
| 137 |
+
31 66 1 0 0 0
|
| 138 |
+
M END
|
| 139 |
+
$$$$
|
1sqp/1sqp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sqp/1sqp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xq0/1xq0_ligand.mol2
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1xq0_ligand
|
| 7 |
+
40 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 S1 20.3540 26.1270 19.5000 S.o2 1 4TR 0.1781
|
| 14 |
+
2 O1 20.5040 25.0730 20.4420 O.2 1 4TR -0.1230
|
| 15 |
+
3 O2 19.0880 26.7640 19.3280 O.2 1 4TR -0.1230
|
| 16 |
+
4 O3 21.2850 27.3070 20.0960 O.3 1 4TR -0.1567
|
| 17 |
+
5 N1 20.9650 25.6800 18.1360 N.am 1 4TR -0.2382
|
| 18 |
+
6 C1 21.1700 28.6100 19.6340 C.ar 1 4TR 0.1278
|
| 19 |
+
7 C2 21.7960 29.0030 18.4320 C.ar 1 4TR -0.0340
|
| 20 |
+
8 C3 21.6860 30.3250 17.9840 C.ar 1 4TR -0.0637
|
| 21 |
+
9 C4 20.9390 31.2730 18.7400 C.ar 1 4TR -0.0260
|
| 22 |
+
10 C5 20.3110 30.8750 19.9380 C.ar 1 4TR -0.0571
|
| 23 |
+
11 C6 20.4260 29.5420 20.3870 C.ar 1 4TR 0.0367
|
| 24 |
+
12 C7 20.8380 32.7150 18.2630 C.3 1 4TR 0.0912
|
| 25 |
+
13 C8 26.2820 34.4920 21.8290 C.1 1 4TR 0.0864
|
| 26 |
+
14 N2 27.3000 34.6890 22.3230 N.1 1 4TR -0.3392
|
| 27 |
+
15 C9 25.0090 34.2880 21.1980 C.ar 1 4TR 0.0814
|
| 28 |
+
16 C10 24.8440 33.3180 20.1770 C.ar 1 4TR -0.0382
|
| 29 |
+
17 C11 23.5940 33.1280 19.5670 C.ar 1 4TR -0.0290
|
| 30 |
+
18 C12 22.4410 33.9060 19.9580 C.ar 1 4TR 0.0861
|
| 31 |
+
19 C13 22.6360 34.8820 20.9920 C.ar 1 4TR -0.0290
|
| 32 |
+
20 C14 23.8890 35.0670 21.5970 C.ar 1 4TR -0.0382
|
| 33 |
+
21 N3 21.1410 33.7100 19.3370 N.pl3 1 4TR -0.1591
|
| 34 |
+
22 N4 19.1240 36.6090 19.0170 N.2 1 4TR -0.2532
|
| 35 |
+
23 N5 18.4820 35.9500 20.0610 N.2 1 4TR -0.2532
|
| 36 |
+
24 C17 19.1260 34.8500 20.2890 C.2 1 4TR 0.1479
|
| 37 |
+
25 N6 20.1880 34.7480 19.4300 N.pl3 1 4TR -0.1102
|
| 38 |
+
26 C15 20.1320 35.8770 18.6580 C.2 1 4TR 0.1479
|
| 39 |
+
27 BR 19.6020 29.0080 22.0020 Br 1 4TR -0.0596
|
| 40 |
+
28 H1 20.5281 24.9526 17.6068 H 1 4TR 0.1657
|
| 41 |
+
29 H2 21.7936 26.1208 17.7908 H 1 4TR 0.1657
|
| 42 |
+
30 H3 22.3624 28.2809 17.8551 H 1 4TR 0.0534
|
| 43 |
+
31 H4 22.1693 30.6269 17.0619 H 1 4TR 0.0555
|
| 44 |
+
32 H5 19.7395 31.5934 20.5145 H 1 4TR 0.0557
|
| 45 |
+
33 H6 19.8152 32.8928 17.8994 H 1 4TR 0.0693
|
| 46 |
+
34 H7 21.5510 32.8619 17.4384 H 1 4TR 0.0693
|
| 47 |
+
35 H8 25.6908 32.7177 19.8646 H 1 4TR 0.0685
|
| 48 |
+
36 H9 23.4917 32.3824 18.7868 H 1 4TR 0.0546
|
| 49 |
+
37 H10 21.7974 35.4895 21.3127 H 1 4TR 0.0546
|
| 50 |
+
38 H11 24.0037 35.8115 22.3765 H 1 4TR 0.0685
|
| 51 |
+
39 H12 18.8628 34.1162 21.0494 H 1 4TR 0.1330
|
| 52 |
+
40 H13 20.8309 36.1238 17.8602 H 1 4TR 0.1330
|
| 53 |
+
@<TRIPOS>BOND
|
| 54 |
+
1 1 2 2
|
| 55 |
+
2 1 3 2
|
| 56 |
+
3 4 1 1
|
| 57 |
+
4 1 5 am
|
| 58 |
+
5 6 4 1
|
| 59 |
+
6 7 6 ar
|
| 60 |
+
7 11 6 ar
|
| 61 |
+
8 8 7 ar
|
| 62 |
+
9 9 8 ar
|
| 63 |
+
10 9 10 ar
|
| 64 |
+
11 12 9 1
|
| 65 |
+
12 10 11 ar
|
| 66 |
+
13 11 27 1
|
| 67 |
+
14 21 12 1
|
| 68 |
+
15 13 14 3
|
| 69 |
+
16 15 13 1
|
| 70 |
+
17 16 15 ar
|
| 71 |
+
18 20 15 ar
|
| 72 |
+
19 17 16 ar
|
| 73 |
+
20 18 17 ar
|
| 74 |
+
21 18 19 ar
|
| 75 |
+
22 21 18 1
|
| 76 |
+
23 19 20 ar
|
| 77 |
+
24 25 21 1
|
| 78 |
+
25 23 22 1
|
| 79 |
+
26 22 26 2
|
| 80 |
+
27 24 23 2
|
| 81 |
+
28 24 25 1
|
| 82 |
+
29 25 26 1
|
| 83 |
+
30 5 28 1
|
| 84 |
+
31 5 29 1
|
| 85 |
+
32 7 30 1
|
| 86 |
+
33 8 31 1
|
| 87 |
+
34 10 32 1
|
| 88 |
+
35 12 33 1
|
| 89 |
+
36 12 34 1
|
| 90 |
+
37 16 35 1
|
| 91 |
+
38 17 36 1
|
| 92 |
+
39 19 37 1
|
| 93 |
+
40 20 38 1
|
| 94 |
+
41 24 39 1
|
| 95 |
+
42 26 40 1
|
| 96 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 97 |
+
1 4TR 1
|
| 98 |
+
|
1xq0/1xq0_ligand.sdf
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1xq0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
40 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.3540 26.1270 19.5000 S 0 0 0 0 0
|
| 6 |
+
20.5040 25.0730 20.4420 O 0 0 0 0 0
|
| 7 |
+
19.0880 26.7640 19.3280 O 0 0 0 0 0
|
| 8 |
+
21.2850 27.3070 20.0960 O 0 0 0 0 0
|
| 9 |
+
20.9650 25.6800 18.1360 N 0 0 0 0 0
|
| 10 |
+
21.1700 28.6100 19.6340 C 0 0 0 0 0
|
| 11 |
+
21.7960 29.0030 18.4320 C 0 0 0 0 0
|
| 12 |
+
21.6860 30.3250 17.9840 C 0 0 0 0 0
|
| 13 |
+
20.9390 31.2730 18.7400 C 0 0 0 0 0
|
| 14 |
+
20.3110 30.8750 19.9380 C 0 0 0 0 0
|
| 15 |
+
20.4260 29.5420 20.3870 C 0 0 0 0 0
|
| 16 |
+
20.8380 32.7150 18.2630 C 0 0 0 0 0
|
| 17 |
+
26.2820 34.4920 21.8290 C 0 0 0 0 0
|
| 18 |
+
27.3000 34.6890 22.3230 N 0 0 0 0 0
|
| 19 |
+
25.0090 34.2880 21.1980 C 0 0 0 0 0
|
| 20 |
+
24.8440 33.3180 20.1770 C 0 0 0 0 0
|
| 21 |
+
23.5940 33.1280 19.5670 C 0 0 0 0 0
|
| 22 |
+
22.4410 33.9060 19.9580 C 0 0 0 0 0
|
| 23 |
+
22.6360 34.8820 20.9920 C 0 0 0 0 0
|
| 24 |
+
23.8890 35.0670 21.5970 C 0 0 0 0 0
|
| 25 |
+
21.1410 33.7100 19.3370 N 0 0 0 0 0
|
| 26 |
+
19.1240 36.6090 19.0170 N 0 0 0 0 0
|
| 27 |
+
18.4820 35.9500 20.0610 N 0 0 0 0 0
|
| 28 |
+
19.1260 34.8500 20.2890 C 0 0 0 0 0
|
| 29 |
+
20.1880 34.7480 19.4300 N 0 0 0 0 0
|
| 30 |
+
20.1320 35.8770 18.6580 C 0 0 0 0 0
|
| 31 |
+
19.6020 29.0080 22.0020 Br 0 0 0 0 0
|
| 32 |
+
21.3825 24.7540 18.0432 H 0 0 0 0 0
|
| 33 |
+
20.9470 26.3137 17.3370 H 0 0 0 0 0
|
| 34 |
+
22.3656 28.2770 17.8519 H 0 0 0 0 0
|
| 35 |
+
22.1720 30.6285 17.0568 H 0 0 0 0 0
|
| 36 |
+
19.7363 31.5973 20.5177 H 0 0 0 0 0
|
| 37 |
+
19.8127 32.8842 17.9341 H 0 0 0 0 0
|
| 38 |
+
21.5701 32.8529 17.4673 H 0 0 0 0 0
|
| 39 |
+
25.6955 32.7144 19.8629 H 0 0 0 0 0
|
| 40 |
+
23.4912 32.3783 18.7825 H 0 0 0 0 0
|
| 41 |
+
21.7928 35.4928 21.3145 H 0 0 0 0 0
|
| 42 |
+
24.0043 35.8157 22.3808 H 0 0 0 0 0
|
| 43 |
+
18.8626 34.1156 21.0501 H 0 0 0 0 0
|
| 44 |
+
20.8315 36.1241 17.8594 H 0 0 0 0 0
|
| 45 |
+
1 2 2 0 0 0
|
| 46 |
+
1 3 2 0 0 0
|
| 47 |
+
4 1 1 0 0 0
|
| 48 |
+
1 5 1 0 0 0
|
| 49 |
+
6 4 1 0 0 0
|
| 50 |
+
7 6 4 0 0 0
|
| 51 |
+
11 6 4 0 0 0
|
| 52 |
+
8 7 4 0 0 0
|
| 53 |
+
9 8 4 0 0 0
|
| 54 |
+
9 10 4 0 0 0
|
| 55 |
+
12 9 1 0 0 0
|
| 56 |
+
10 11 4 0 0 0
|
| 57 |
+
11 27 1 0 0 0
|
| 58 |
+
21 12 1 0 0 0
|
| 59 |
+
13 14 3 0 0 0
|
| 60 |
+
15 13 1 0 0 0
|
| 61 |
+
16 15 4 0 0 0
|
| 62 |
+
20 15 4 0 0 0
|
| 63 |
+
17 16 4 0 0 0
|
| 64 |
+
18 17 4 0 0 0
|
| 65 |
+
18 19 4 0 0 0
|
| 66 |
+
21 18 1 0 0 0
|
| 67 |
+
19 20 4 0 0 0
|
| 68 |
+
25 21 1 0 0 0
|
| 69 |
+
23 22 4 0 0 0
|
| 70 |
+
22 26 4 0 0 0
|
| 71 |
+
24 23 4 0 0 0
|
| 72 |
+
24 25 4 0 0 0
|
| 73 |
+
25 26 4 0 0 0
|
| 74 |
+
5 28 1 0 0 0
|
| 75 |
+
5 29 1 0 0 0
|
| 76 |
+
7 30 1 0 0 0
|
| 77 |
+
8 31 1 0 0 0
|
| 78 |
+
10 32 1 0 0 0
|
| 79 |
+
12 33 1 0 0 0
|
| 80 |
+
12 34 1 0 0 0
|
| 81 |
+
16 35 1 0 0 0
|
| 82 |
+
17 36 1 0 0 0
|
| 83 |
+
19 37 1 0 0 0
|
| 84 |
+
20 38 1 0 0 0
|
| 85 |
+
24 39 1 0 0 0
|
| 86 |
+
26 40 1 0 0 0
|
| 87 |
+
M END
|
| 88 |
+
$$$$
|
1xq0/1xq0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1xq0/1xq0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zd4/1zd4_ligand.mol2
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1zd4_ligand
|
| 7 |
+
41 41 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 15.4350 11.5450 141.5140 C.3 1 NC6 0.0424
|
| 14 |
+
2 N2 16.1780 11.9470 140.3000 N.am 1 NC6 -0.2701
|
| 15 |
+
3 C3 16.8440 11.0560 139.4790 C.2 1 NC6 0.2576
|
| 16 |
+
4 N4 17.2680 11.5780 138.2730 N.am 1 NC6 -0.2732
|
| 17 |
+
5 C5 17.9600 10.7740 137.2560 C.3 1 NC6 0.0312
|
| 18 |
+
6 C6 17.0330 10.6330 136.0430 C.3 1 NC6 -0.0329
|
| 19 |
+
7 C7 17.6420 9.8050 134.9080 C.3 1 NC6 -0.0498
|
| 20 |
+
8 C8 16.6670 9.6990 133.7260 C.3 1 NC6 -0.0414
|
| 21 |
+
9 C9 17.2350 8.8690 132.5630 C.3 1 NC6 0.0002
|
| 22 |
+
10 O10 17.0230 9.8970 139.7860 O.2 1 NC6 -0.4008
|
| 23 |
+
11 C11 16.2810 8.7440 131.3780 C.2 1 NC6 0.0348
|
| 24 |
+
12 O12 16.8260 8.0060 130.3840 O.co2 1 NC6 -0.5690
|
| 25 |
+
13 O13 15.1650 9.2190 131.2760 O.co2 1 NC6 -0.5690
|
| 26 |
+
14 C14 15.1970 12.7700 142.4340 C.3 1 NC6 -0.0301
|
| 27 |
+
15 C15 14.4100 12.3770 143.7090 C.3 1 NC6 -0.0510
|
| 28 |
+
16 C16 13.0640 11.6810 143.3630 C.3 1 NC6 -0.0529
|
| 29 |
+
17 C17 13.2610 10.4890 142.3900 C.3 1 NC6 -0.0510
|
| 30 |
+
18 C18 14.0630 10.9120 141.1310 C.3 1 NC6 -0.0301
|
| 31 |
+
19 H1 16.0308 10.7993 142.0607 H 1 NC6 0.0553
|
| 32 |
+
20 H2 16.1999 12.9174 140.0596 H 1 NC6 0.1848
|
| 33 |
+
21 H3 17.0968 12.5448 138.0835 H 1 NC6 0.1845
|
| 34 |
+
22 H4 18.1936 9.7793 137.6635 H 1 NC6 0.0517
|
| 35 |
+
23 H5 18.8919 11.2754 136.9559 H 1 NC6 0.0517
|
| 36 |
+
24 H6 16.8057 11.6383 135.6586 H 1 NC6 0.0284
|
| 37 |
+
25 H7 16.1022 10.1462 136.3696 H 1 NC6 0.0284
|
| 38 |
+
26 H8 17.8688 8.7950 135.2800 H 1 NC6 0.0267
|
| 39 |
+
27 H9 18.5701 10.2874 134.5676 H 1 NC6 0.0267
|
| 40 |
+
28 H10 16.4455 10.7124 133.3601 H 1 NC6 0.0283
|
| 41 |
+
29 H11 15.7386 9.2246 134.0767 H 1 NC6 0.0283
|
| 42 |
+
30 H12 17.4617 7.8589 132.9349 H 1 NC6 0.0430
|
| 43 |
+
31 H13 18.1618 9.3479 132.2142 H 1 NC6 0.0430
|
| 44 |
+
32 H14 14.6240 13.5277 141.8795 H 1 NC6 0.0287
|
| 45 |
+
33 H15 16.1699 13.1897 142.7295 H 1 NC6 0.0287
|
| 46 |
+
34 H16 14.2015 13.2854 144.2933 H 1 NC6 0.0266
|
| 47 |
+
35 H17 15.0235 11.6883 144.3083 H 1 NC6 0.0266
|
| 48 |
+
36 H18 12.3942 12.4162 142.8932 H 1 NC6 0.0265
|
| 49 |
+
37 H19 12.6069 11.3096 144.2920 H 1 NC6 0.0265
|
| 50 |
+
38 H20 12.2747 10.1157 142.0772 H 1 NC6 0.0266
|
| 51 |
+
39 H21 13.8078 9.6889 142.9104 H 1 NC6 0.0266
|
| 52 |
+
40 H22 14.2408 10.0247 140.5056 H 1 NC6 0.0287
|
| 53 |
+
41 H23 13.4753 11.6487 140.5637 H 1 NC6 0.0287
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 2 1
|
| 56 |
+
2 1 14 1
|
| 57 |
+
3 1 18 1
|
| 58 |
+
4 2 3 am
|
| 59 |
+
5 3 4 am
|
| 60 |
+
6 3 10 2
|
| 61 |
+
7 4 5 1
|
| 62 |
+
8 5 6 1
|
| 63 |
+
9 6 7 1
|
| 64 |
+
10 7 8 1
|
| 65 |
+
11 8 9 1
|
| 66 |
+
12 9 11 1
|
| 67 |
+
13 11 12 ar
|
| 68 |
+
14 11 13 ar
|
| 69 |
+
15 14 15 1
|
| 70 |
+
16 15 16 1
|
| 71 |
+
17 16 17 1
|
| 72 |
+
18 17 18 1
|
| 73 |
+
19 1 19 1
|
| 74 |
+
20 2 20 1
|
| 75 |
+
21 4 21 1
|
| 76 |
+
22 5 22 1
|
| 77 |
+
23 5 23 1
|
| 78 |
+
24 6 24 1
|
| 79 |
+
25 6 25 1
|
| 80 |
+
26 7 26 1
|
| 81 |
+
27 7 27 1
|
| 82 |
+
28 8 28 1
|
| 83 |
+
29 8 29 1
|
| 84 |
+
30 9 30 1
|
| 85 |
+
31 9 31 1
|
| 86 |
+
32 14 32 1
|
| 87 |
+
33 14 33 1
|
| 88 |
+
34 15 34 1
|
| 89 |
+
35 15 35 1
|
| 90 |
+
36 16 36 1
|
| 91 |
+
37 16 37 1
|
| 92 |
+
38 17 38 1
|
| 93 |
+
39 17 39 1
|
| 94 |
+
40 18 40 1
|
| 95 |
+
41 18 41 1
|
| 96 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 97 |
+
1 NC6 1
|
| 98 |
+
|
1zd4/1zd4_ligand.sdf
ADDED
|
@@ -0,0 +1,90 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1zd4_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.4350 11.5450 141.5140 C 0 0 0 0 0
|
| 6 |
+
16.1780 11.9470 140.3000 N 0 0 0 0 0
|
| 7 |
+
16.8440 11.0560 139.4790 C 0 0 0 0 0
|
| 8 |
+
17.2680 11.5780 138.2730 N 0 0 0 0 0
|
| 9 |
+
17.9600 10.7740 137.2560 C 0 0 0 0 0
|
| 10 |
+
17.0330 10.6330 136.0430 C 0 0 0 0 0
|
| 11 |
+
17.6420 9.8050 134.9080 C 0 0 0 0 0
|
| 12 |
+
16.6670 9.6990 133.7260 C 0 0 0 0 0
|
| 13 |
+
17.2350 8.8690 132.5630 C 0 0 0 0 0
|
| 14 |
+
17.0230 9.8970 139.7860 O 0 0 0 0 0
|
| 15 |
+
16.2810 8.7440 131.3780 C 0 0 0 0 0
|
| 16 |
+
16.8260 8.0060 130.3840 O 0 0 0 0 0
|
| 17 |
+
15.1650 9.2190 131.2760 O 0 0 0 0 0
|
| 18 |
+
15.1970 12.7700 142.4340 C 0 0 0 0 0
|
| 19 |
+
14.4100 12.3770 143.7090 C 0 0 0 0 0
|
| 20 |
+
13.0640 11.6810 143.3630 C 0 0 0 0 0
|
| 21 |
+
13.2610 10.4890 142.3900 C 0 0 0 0 0
|
| 22 |
+
14.0630 10.9120 141.1310 C 0 0 0 0 0
|
| 23 |
+
16.0335 10.8062 142.0470 H 0 0 0 0 0
|
| 24 |
+
16.2003 12.9368 140.0548 H 0 0 0 0 0
|
| 25 |
+
17.0934 12.5642 138.0797 H 0 0 0 0 0
|
| 26 |
+
18.2028 9.7903 137.6579 H 0 0 0 0 0
|
| 27 |
+
18.8895 11.2616 136.9621 H 0 0 0 0 0
|
| 28 |
+
16.8433 11.6339 135.6553 H 0 0 0 0 0
|
| 29 |
+
16.1301 10.1212 136.3762 H 0 0 0 0 0
|
| 30 |
+
17.8544 8.8024 135.2793 H 0 0 0 0 0
|
| 31 |
+
18.5551 10.2934 134.5676 H 0 0 0 0 0
|
| 32 |
+
16.4766 10.7068 133.3570 H 0 0 0 0 0
|
| 33 |
+
15.7628 9.2043 134.0806 H 0 0 0 0 0
|
| 34 |
+
17.4214 7.8633 132.9398 H 0 0 0 0 0
|
| 35 |
+
18.1325 9.3755 132.2079 H 0 0 0 0 0
|
| 36 |
+
17.7044 7.7195 130.6445 H 0 0 0 0 0
|
| 37 |
+
14.6150 13.5084 141.8825 H 0 0 0 0 0
|
| 38 |
+
16.1655 13.1694 142.7351 H 0 0 0 0 0
|
| 39 |
+
14.1922 13.2850 144.2713 H 0 0 0 0 0
|
| 40 |
+
15.0179 11.6806 144.2865 H 0 0 0 0 0
|
| 41 |
+
12.4159 12.4123 142.8800 H 0 0 0 0 0
|
| 42 |
+
12.6298 11.2992 144.2870 H 0 0 0 0 0
|
| 43 |
+
12.2799 10.1356 142.0727 H 0 0 0 0 0
|
| 44 |
+
13.8171 9.7077 142.9081 H 0 0 0 0 0
|
| 45 |
+
14.2489 10.0248 140.5257 H 0 0 0 0 0
|
| 46 |
+
13.4811 11.6538 140.5839 H 0 0 0 0 0
|
| 47 |
+
1 2 1 0 0 0
|
| 48 |
+
1 14 1 0 0 0
|
| 49 |
+
1 18 1 0 0 0
|
| 50 |
+
2 3 1 0 0 0
|
| 51 |
+
3 4 1 0 0 0
|
| 52 |
+
3 10 2 0 0 0
|
| 53 |
+
4 5 1 0 0 0
|
| 54 |
+
5 6 1 0 0 0
|
| 55 |
+
6 7 1 0 0 0
|
| 56 |
+
7 8 1 0 0 0
|
| 57 |
+
8 9 1 0 0 0
|
| 58 |
+
9 11 1 0 0 0
|
| 59 |
+
11 12 1 0 0 0
|
| 60 |
+
11 13 2 0 0 0
|
| 61 |
+
14 15 1 0 0 0
|
| 62 |
+
15 16 1 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
1 19 1 0 0 0
|
| 66 |
+
2 20 1 0 0 0
|
| 67 |
+
4 21 1 0 0 0
|
| 68 |
+
5 22 1 0 0 0
|
| 69 |
+
5 23 1 0 0 0
|
| 70 |
+
6 24 1 0 0 0
|
| 71 |
+
6 25 1 0 0 0
|
| 72 |
+
7 26 1 0 0 0
|
| 73 |
+
7 27 1 0 0 0
|
| 74 |
+
8 28 1 0 0 0
|
| 75 |
+
8 29 1 0 0 0
|
| 76 |
+
9 30 1 0 0 0
|
| 77 |
+
9 31 1 0 0 0
|
| 78 |
+
12 32 1 0 0 0
|
| 79 |
+
14 33 1 0 0 0
|
| 80 |
+
14 34 1 0 0 0
|
| 81 |
+
15 35 1 0 0 0
|
| 82 |
+
15 36 1 0 0 0
|
| 83 |
+
16 37 1 0 0 0
|
| 84 |
+
16 38 1 0 0 0
|
| 85 |
+
17 39 1 0 0 0
|
| 86 |
+
17 40 1 0 0 0
|
| 87 |
+
18 41 1 0 0 0
|
| 88 |
+
18 42 1 0 0 0
|
| 89 |
+
M END
|
| 90 |
+
$$$$
|
1zd4/1zd4_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zd4/1zd4_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bv4/2bv4_ligand.mol2
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:19 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2bv4_ligand
|
| 7 |
+
27 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 4.9120 10.5980 -3.1590 C.3 1 NON 0.1876
|
| 14 |
+
2 C2 6.1880 9.8340 -2.9310 C.3 1 NON 0.1341
|
| 15 |
+
3 C3 5.8520 8.4860 -2.2890 C.3 1 NON 0.1141
|
| 16 |
+
4 C4 4.9470 8.6860 -1.0610 C.3 1 NON 0.1119
|
| 17 |
+
5 C5 3.6830 9.4300 -1.5330 C.3 1 NON 0.1130
|
| 18 |
+
6 C6 2.6650 9.7520 -0.4460 C.3 1 NON 0.0730
|
| 19 |
+
7 C7 3.1480 10.8250 -4.7080 C.3 1 NON 0.0395
|
| 20 |
+
8 O1 4.2840 10.0750 -4.2600 O.3 1 NON -0.3520
|
| 21 |
+
9 O2 7.0630 10.5050 -2.0260 O.3 1 NON -0.3841
|
| 22 |
+
10 O3 7.0450 7.7960 -1.9030 O.3 1 NON -0.3864
|
| 23 |
+
11 O4 4.6840 7.3890 -0.5330 O.3 1 NON -0.3865
|
| 24 |
+
12 O5 4.1210 10.7250 -2.0210 O.3 1 NON -0.3405
|
| 25 |
+
13 O6 1.4550 10.1800 -1.1350 O.3 1 NON -0.3924
|
| 26 |
+
14 H1 5.2022 11.6247 -3.4268 H 1 NON 0.0937
|
| 27 |
+
15 H2 6.6964 9.6828 -3.8947 H 1 NON 0.0671
|
| 28 |
+
16 H3 5.3144 7.8725 -3.0270 H 1 NON 0.0648
|
| 29 |
+
17 H4 5.4585 9.2920 -0.2987 H 1 NON 0.0647
|
| 30 |
+
18 H5 3.1976 8.8459 -2.3287 H 1 NON 0.0647
|
| 31 |
+
19 H6 3.0405 10.5583 0.2011 H 1 NON 0.0584
|
| 32 |
+
20 H7 2.4614 8.8584 0.1623 H 1 NON 0.0584
|
| 33 |
+
21 H8 2.7098 10.3350 -5.5900 H 1 NON 0.0525
|
| 34 |
+
22 H9 3.4635 11.8447 -4.9739 H 1 NON 0.0525
|
| 35 |
+
23 H10 2.3987 10.8709 -3.9040 H 1 NON 0.0525
|
| 36 |
+
24 H11 7.2996 11.3520 -2.3853 H 1 NON 0.2101
|
| 37 |
+
25 H12 7.6000 7.6751 -2.6645 H 1 NON 0.2100
|
| 38 |
+
26 H13 4.1035 7.4646 0.2152 H 1 NON 0.2100
|
| 39 |
+
27 H14 0.7861 10.3933 -0.4950 H 1 NON 0.2095
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 1
|
| 42 |
+
2 1 8 1
|
| 43 |
+
3 1 12 1
|
| 44 |
+
4 2 3 1
|
| 45 |
+
5 2 9 1
|
| 46 |
+
6 3 4 1
|
| 47 |
+
7 3 10 1
|
| 48 |
+
8 4 5 1
|
| 49 |
+
9 4 11 1
|
| 50 |
+
10 5 6 1
|
| 51 |
+
11 5 12 1
|
| 52 |
+
12 6 13 1
|
| 53 |
+
13 8 7 1
|
| 54 |
+
14 1 14 1
|
| 55 |
+
15 2 15 1
|
| 56 |
+
16 3 16 1
|
| 57 |
+
17 4 17 1
|
| 58 |
+
18 5 18 1
|
| 59 |
+
19 6 19 1
|
| 60 |
+
20 6 20 1
|
| 61 |
+
21 7 21 1
|
| 62 |
+
22 7 22 1
|
| 63 |
+
23 7 23 1
|
| 64 |
+
24 9 24 1
|
| 65 |
+
25 10 25 1
|
| 66 |
+
26 11 26 1
|
| 67 |
+
27 13 27 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 NON 1
|
| 70 |
+
|
2bv4/2bv4_ligand.sdf
ADDED
|
@@ -0,0 +1,60 @@
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2bv4_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 27 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
4.9120 10.5980 -3.1590 C 0 0 0 0 0
|
| 6 |
+
6.1880 9.8340 -2.9310 C 0 0 0 0 0
|
| 7 |
+
5.8520 8.4860 -2.2890 C 0 0 0 0 0
|
| 8 |
+
4.9470 8.6860 -1.0610 C 0 0 0 0 0
|
| 9 |
+
3.6830 9.4300 -1.5330 C 0 0 0 0 0
|
| 10 |
+
2.6650 9.7520 -0.4460 C 0 0 0 0 0
|
| 11 |
+
3.1480 10.8250 -4.7080 C 0 0 0 0 0
|
| 12 |
+
4.2840 10.0750 -4.2600 O 0 0 0 0 0
|
| 13 |
+
7.0630 10.5050 -2.0260 O 0 0 0 0 0
|
| 14 |
+
7.0450 7.7960 -1.9030 O 0 0 0 0 0
|
| 15 |
+
4.6840 7.3890 -0.5330 O 0 0 0 0 0
|
| 16 |
+
4.1210 10.7250 -2.0210 O 0 0 0 0 0
|
| 17 |
+
1.4550 10.1800 -1.1350 O 0 0 0 0 0
|
| 18 |
+
5.1449 11.6404 -3.3762 H 0 0 0 0 0
|
| 19 |
+
6.6758 9.7295 -3.9001 H 0 0 0 0 0
|
| 20 |
+
5.3226 7.8839 -3.0274 H 0 0 0 0 0
|
| 21 |
+
5.3961 9.2867 -0.2701 H 0 0 0 0 0
|
| 22 |
+
3.2020 8.7725 -2.2572 H 0 0 0 0 0
|
| 23 |
+
3.0347 10.5321 0.2194 H 0 0 0 0 0
|
| 24 |
+
2.4725 8.8820 0.1817 H 0 0 0 0 0
|
| 25 |
+
2.4063 10.8698 -3.9105 H 0 0 0 0 0
|
| 26 |
+
3.4619 11.8351 -4.9711 H 0 0 0 0 0
|
| 27 |
+
2.7147 10.3385 -5.5819 H 0 0 0 0 0
|
| 28 |
+
7.3021 11.3609 -2.3891 H 0 0 0 0 0
|
| 29 |
+
7.6059 7.6738 -2.6725 H 0 0 0 0 0
|
| 30 |
+
5.5096 6.9828 -0.2591 H 0 0 0 0 0
|
| 31 |
+
0.7791 10.3955 -0.4883 H 0 0 0 0 0
|
| 32 |
+
1 2 1 0 0 0
|
| 33 |
+
1 8 1 0 0 0
|
| 34 |
+
1 12 1 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
2 9 1 0 0 0
|
| 37 |
+
3 4 1 0 0 0
|
| 38 |
+
3 10 1 0 0 0
|
| 39 |
+
4 5 1 0 0 0
|
| 40 |
+
4 11 1 0 0 0
|
| 41 |
+
5 6 1 0 0 0
|
| 42 |
+
5 12 1 0 0 0
|
| 43 |
+
6 13 1 0 0 0
|
| 44 |
+
8 7 1 0 0 0
|
| 45 |
+
1 14 1 0 0 0
|
| 46 |
+
2 15 1 0 0 0
|
| 47 |
+
3 16 1 0 0 0
|
| 48 |
+
4 17 1 0 0 0
|
| 49 |
+
5 18 1 0 0 0
|
| 50 |
+
6 19 1 0 0 0
|
| 51 |
+
6 20 1 0 0 0
|
| 52 |
+
7 21 1 0 0 0
|
| 53 |
+
7 22 1 0 0 0
|
| 54 |
+
7 23 1 0 0 0
|
| 55 |
+
9 24 1 0 0 0
|
| 56 |
+
10 25 1 0 0 0
|
| 57 |
+
11 26 1 0 0 0
|
| 58 |
+
13 27 1 0 0 0
|
| 59 |
+
M END
|
| 60 |
+
$$$$
|
2bv4/2bv4_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bv4/2bv4_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|