Add batch 161
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1b9v/1b9v_ligand.mol2 +117 -0
- 1b9v/1b9v_ligand.sdf +109 -0
- 1b9v/1b9v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b9v/1b9v_protein_processed_fix.pdb +0 -0
- 1hvr/1hvr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hvr/1hvr_protein_processed_fix.pdb +0 -0
- 1j07/1j07_ligand.mol2 +179 -0
- 1j07/1j07_ligand.sdf +169 -0
- 1j07/1j07_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1j07/1j07_protein_processed_fix.pdb +0 -0
- 1k3t/1k3t_ligand.mol2 +112 -0
- 1k3t/1k3t_ligand.sdf +102 -0
- 1k3t/1k3t_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1k3t/1k3t_protein_processed_fix.pdb +0 -0
- 1n46/1n46_ligand.mol2 +114 -0
- 1n46/1n46_ligand.sdf +104 -0
- 1n46/1n46_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1n46/1n46_protein_processed_fix.pdb +0 -0
- 1o2k/1o2k_ligand.mol2 +108 -0
- 1o2k/1o2k_ligand.sdf +94 -0
- 1o2k/1o2k_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o2k/1o2k_protein_processed_fix.pdb +0 -0
- 1o36/1o36_ligand.mol2 +127 -0
- 1o36/1o36_ligand.sdf +117 -0
- 1o36/1o36_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1o36/1o36_protein_processed_fix.pdb +0 -0
- 1yds/1yds_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yds/1yds_protein_processed_fix.pdb +0 -0
- 1yvz/1yvz_ligand.mol2 +106 -0
- 1yvz/1yvz_ligand.sdf +98 -0
- 1yvz/1yvz_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yvz/1yvz_protein_processed_fix.pdb +0 -0
- 2brp/2brp_ligand.mol2 +154 -0
- 2brp/2brp_ligand.sdf +144 -0
- 2brp/2brp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2brp/2brp_protein_processed_fix.pdb +0 -0
- 2ksa/2ksa_ligand.mol2 +407 -0
- 2ksa/2ksa_ligand.sdf +397 -0
- 2ksa/2ksa_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ksa/2ksa_protein_processed_fix.pdb +0 -0
- 2uw3/2uw3_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2uw3/2uw3_protein_processed_fix.pdb +0 -0
- 2xs0/2xs0_ligand.mol2 +443 -0
- 2xs0/2xs0_ligand.sdf +433 -0
- 2xs0/2xs0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2xs0/2xs0_protein_processed_fix.pdb +0 -0
- 2y6c/2y6c_ligand.mol2 +102 -0
- 2y6c/2y6c_ligand.sdf +92 -0
- 2y6c/2y6c_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2y6c/2y6c_protein_processed_fix.pdb +0 -0
1b9v/1b9v_ligand.mol2
ADDED
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@@ -0,0 +1,117 @@
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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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1b9v_ligand
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50 51 1 0 0
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+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
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| 11 |
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@<TRIPOS>ATOM
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| 13 |
+
1 C1 33.8750 -9.4120 65.0710 C.ar 1 RA2 -0.0477
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| 14 |
+
2 C2 32.6830 -9.1850 64.3260 C.ar 1 RA2 0.0928
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| 15 |
+
3 C3 31.6360 -10.1660 64.3690 C.ar 1 RA2 0.0652
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| 16 |
+
4 C4 31.8140 -11.3380 65.1410 C.ar 1 RA2 -0.0433
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| 17 |
+
5 C5 32.9940 -11.5710 65.8730 C.ar 1 RA2 -0.0175
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| 18 |
+
6 C6 34.0310 -10.5980 65.8420 C.ar 1 RA2 -0.0745
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| 19 |
+
7 C10 33.1340 -12.8250 66.6530 C.2 1 RA2 0.0497
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| 20 |
+
8 N11 32.5210 -8.0310 63.5490 N.am 1 RA2 -0.2116
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| 21 |
+
9 N12 30.4840 -9.9330 63.6410 N.pl3 1 RA2 -0.3248
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| 22 |
+
10 C13 29.1840 -10.6300 63.7590 C.3 1 RA2 0.0322
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| 23 |
+
11 C14 29.2160 -11.9210 62.8880 C.3 1 RA2 -0.0339
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| 24 |
+
12 C15 27.9490 -12.7780 62.9190 C.3 1 RA2 -0.0633
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| 25 |
+
13 C21 28.0610 -9.6490 63.3340 C.3 1 RA2 -0.0339
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| 26 |
+
14 C23 27.7650 -8.5320 64.3440 C.3 1 RA2 -0.0633
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| 27 |
+
15 C29 33.0660 -7.7960 62.1590 C.3 1 RA2 0.1233
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| 28 |
+
16 C30 32.0960 -6.7030 61.6670 C.3 1 RA2 -0.0002
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| 29 |
+
17 C31 31.7780 -5.8770 62.9210 C.3 1 RA2 0.0459
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| 30 |
+
18 C32 31.7970 -6.9540 63.9980 C.2 1 RA2 0.2048
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| 31 |
+
19 O37 31.2300 -6.8410 65.0770 O.2 1 RA2 -0.3857
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| 32 |
+
20 C38 33.0290 -9.0750 61.2490 C.3 1 RA2 0.0773
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| 33 |
+
21 O39 31.7020 -9.4880 60.9290 O.3 1 RA2 -0.3919
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| 34 |
+
22 C42 34.5150 -7.2100 62.1450 C.3 1 RA2 0.0773
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| 35 |
+
23 O43 35.1150 -7.1970 63.4350 O.3 1 RA2 -0.3919
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| 36 |
+
24 O49 32.0780 -13.6760 66.5930 O.co2 1 RA2 -0.5649
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| 37 |
+
25 O50 34.1150 -13.0700 67.2850 O.co2 1 RA2 -0.5649
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| 38 |
+
26 H1 34.6701 -8.6755 65.0507 H 1 RA2 0.0469
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| 39 |
+
27 H2 31.0208 -12.0763 65.1698 H 1 RA2 0.0496
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| 40 |
+
28 H3 34.9419 -10.7601 66.4068 H 1 RA2 0.0503
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| 41 |
+
29 H4 30.5368 -9.1865 62.9333 H 1 RA2 0.1717
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| 42 |
+
30 H5 29.0195 -10.9200 64.8072 H 1 RA2 0.0542
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| 43 |
+
31 H6 30.0527 -12.5434 63.2380 H 1 RA2 0.0284
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| 44 |
+
32 H7 29.3941 -11.6200 61.8451 H 1 RA2 0.0284
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| 45 |
+
33 H8 28.0850 -13.6571 62.2719 H 1 RA2 0.0230
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| 46 |
+
34 H9 27.0962 -12.1849 62.5572 H 1 RA2 0.0230
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| 47 |
+
35 H10 27.7549 -13.1083 63.9501 H 1 RA2 0.0230
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| 48 |
+
36 H11 27.1383 -10.2290 63.1853 H 1 RA2 0.0284
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| 49 |
+
37 H12 28.3571 -9.1811 62.3836 H 1 RA2 0.0284
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| 50 |
+
38 H13 26.9592 -7.8913 63.9564 H 1 RA2 0.0230
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| 51 |
+
39 H14 28.6712 -7.9280 64.4988 H 1 RA2 0.0230
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| 52 |
+
40 H15 27.4523 -8.9760 65.3006 H 1 RA2 0.0230
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| 53 |
+
41 H16 31.1804 -7.1526 61.2554 H 1 RA2 0.0321
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| 54 |
+
42 H17 32.5737 -6.0762 60.8996 H 1 RA2 0.0321
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| 55 |
+
43 H18 30.7908 -5.3974 62.8481 H 1 RA2 0.0508
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| 56 |
+
44 H19 32.5454 -5.1105 63.1040 H 1 RA2 0.0508
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| 57 |
+
45 H20 33.5349 -9.8967 61.7770 H 1 RA2 0.0589
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| 58 |
+
46 H21 33.5641 -8.8560 60.3132 H 1 RA2 0.0589
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| 59 |
+
47 H22 31.7363 -10.2621 60.3794 H 1 RA2 0.2095
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| 60 |
+
48 H23 34.4736 -6.1782 61.7659 H 1 RA2 0.0589
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| 61 |
+
49 H24 35.1357 -7.8224 61.4745 H 1 RA2 0.0589
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| 62 |
+
50 H25 35.9904 -6.8334 63.3722 H 1 RA2 0.2095
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| 63 |
+
@<TRIPOS>BOND
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| 64 |
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1 1 6 ar
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| 65 |
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2 1 2 ar
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| 66 |
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3 2 8 1
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| 67 |
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4 2 3 ar
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| 68 |
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5 3 9 1
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| 69 |
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6 3 4 ar
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| 70 |
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7 4 5 ar
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| 71 |
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8 5 7 1
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| 72 |
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9 5 6 ar
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| 73 |
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10 7 25 ar
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| 74 |
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11 7 24 ar
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| 75 |
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12 9 10 1
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13 10 13 1
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14 10 11 1
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| 78 |
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15 11 12 1
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| 79 |
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16 13 14 1
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| 80 |
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17 8 18 am
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| 81 |
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18 8 15 1
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| 82 |
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19 15 22 1
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20 15 20 1
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21 15 16 1
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| 85 |
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22 16 17 1
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23 17 18 1
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24 18 19 2
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25 20 21 1
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26 22 23 1
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27 1 26 1
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28 4 27 1
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29 6 28 1
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30 9 29 1
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31 10 30 1
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| 95 |
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32 11 31 1
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33 11 32 1
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34 12 33 1
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35 12 34 1
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36 12 35 1
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| 100 |
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37 13 36 1
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38 13 37 1
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| 102 |
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39 14 38 1
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| 103 |
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40 14 39 1
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41 14 40 1
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42 16 41 1
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43 16 42 1
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44 17 43 1
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45 17 44 1
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46 20 45 1
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47 20 46 1
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48 21 47 1
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49 22 48 1
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50 22 49 1
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51 23 50 1
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@<TRIPOS>SUBSTRUCTURE
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| 116 |
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1 RA2 1
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| 117 |
+
|
1b9v/1b9v_ligand.sdf
ADDED
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@@ -0,0 +1,109 @@
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| 1 |
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1b9v_ligand
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| 2 |
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-I-interpret-
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| 3 |
+
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| 4 |
+
51 52 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
33.8750 -9.4120 65.0710 C 0 0 0 0 0
|
| 6 |
+
32.6830 -9.1850 64.3260 C 0 0 0 0 0
|
| 7 |
+
31.6360 -10.1660 64.3690 C 0 0 0 0 0
|
| 8 |
+
31.8140 -11.3380 65.1410 C 0 0 0 0 0
|
| 9 |
+
32.9940 -11.5710 65.8730 C 0 0 0 0 0
|
| 10 |
+
34.0310 -10.5980 65.8420 C 0 0 0 0 0
|
| 11 |
+
33.1340 -12.8250 66.6530 C 0 0 0 0 0
|
| 12 |
+
32.5210 -8.0310 63.5490 N 0 0 0 0 0
|
| 13 |
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30.4840 -9.9330 63.6410 N 0 0 0 0 0
|
| 14 |
+
29.1840 -10.6300 63.7590 C 0 0 0 0 0
|
| 15 |
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29.2160 -11.9210 62.8880 C 0 0 0 0 0
|
| 16 |
+
27.9490 -12.7780 62.9190 C 0 0 0 0 0
|
| 17 |
+
28.0610 -9.6490 63.3340 C 0 0 0 0 0
|
| 18 |
+
27.7650 -8.5320 64.3440 C 0 0 0 0 0
|
| 19 |
+
33.0660 -7.7960 62.1590 C 0 0 0 0 0
|
| 20 |
+
32.0960 -6.7030 61.6670 C 0 0 0 0 0
|
| 21 |
+
31.7780 -5.8770 62.9210 C 0 0 0 0 0
|
| 22 |
+
31.7970 -6.9540 63.9980 C 0 0 0 0 0
|
| 23 |
+
31.2300 -6.8410 65.0770 O 0 0 0 0 0
|
| 24 |
+
33.0290 -9.0750 61.2490 C 0 0 0 0 0
|
| 25 |
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31.7020 -9.4880 60.9290 O 0 0 0 0 0
|
| 26 |
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34.5150 -7.2100 62.1450 C 0 0 0 0 0
|
| 27 |
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35.1150 -7.1970 63.4350 O 0 0 0 0 0
|
| 28 |
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32.0780 -13.6760 66.5930 O 0 0 0 0 0
|
| 29 |
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34.1150 -13.0700 67.2850 O 0 0 0 0 0
|
| 30 |
+
34.6745 -8.6714 65.0506 H 0 0 0 0 0
|
| 31 |
+
31.0164 -12.0804 65.1699 H 0 0 0 0 0
|
| 32 |
+
34.9470 -10.7610 66.4099 H 0 0 0 0 0
|
| 33 |
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30.5363 -9.1937 62.9402 H 0 0 0 0 0
|
| 34 |
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28.9875 -10.9391 64.7856 H 0 0 0 0 0
|
| 35 |
+
30.0172 -12.5422 63.2884 H 0 0 0 0 0
|
| 36 |
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29.3399 -11.5926 61.8560 H 0 0 0 0 0
|
| 37 |
+
27.7577 -13.1046 63.9412 H 0 0 0 0 0
|
| 38 |
+
27.1048 -12.1892 62.5604 H 0 0 0 0 0
|
| 39 |
+
28.0850 -13.6487 62.2775 H 0 0 0 0 0
|
| 40 |
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27.1482 -10.2366 63.2359 H 0 0 0 0 0
|
| 41 |
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28.3945 -9.1651 62.4160 H 0 0 0 0 0
|
| 42 |
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27.4554 -8.9732 65.2914 H 0 0 0 0 0
|
| 43 |
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28.6637 -7.9343 64.4966 H 0 0 0 0 0
|
| 44 |
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26.9665 -7.8979 63.9588 H 0 0 0 0 0
|
| 45 |
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31.1974 -7.1266 61.2186 H 0 0 0 0 0
|
| 46 |
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32.5348 -6.0934 60.8771 H 0 0 0 0 0
|
| 47 |
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30.8354 -5.3329 62.8609 H 0 0 0 0 0
|
| 48 |
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32.4812 -5.0638 63.1010 H 0 0 0 0 0
|
| 49 |
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33.5086 -9.8872 61.7954 H 0 0 0 0 0
|
| 50 |
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33.5380 -8.8351 60.3155 H 0 0 0 0 0
|
| 51 |
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31.7367 -10.2702 60.3736 H 0 0 0 0 0
|
| 52 |
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34.4559 -6.1800 61.7932 H 0 0 0 0 0
|
| 53 |
+
35.1249 -7.8413 61.4988 H 0 0 0 0 0
|
| 54 |
+
35.9996 -6.8295 63.3715 H 0 0 0 0 0
|
| 55 |
+
31.3940 -13.2967 66.0363 H 0 0 0 0 0
|
| 56 |
+
1 6 4 0 0 0
|
| 57 |
+
1 2 4 0 0 0
|
| 58 |
+
2 8 1 0 0 0
|
| 59 |
+
2 3 4 0 0 0
|
| 60 |
+
3 9 1 0 0 0
|
| 61 |
+
3 4 4 0 0 0
|
| 62 |
+
4 5 4 0 0 0
|
| 63 |
+
5 7 1 0 0 0
|
| 64 |
+
5 6 4 0 0 0
|
| 65 |
+
7 25 2 0 0 0
|
| 66 |
+
7 24 1 0 0 0
|
| 67 |
+
9 10 1 0 0 0
|
| 68 |
+
10 13 1 0 0 0
|
| 69 |
+
10 11 1 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
13 14 1 0 0 0
|
| 72 |
+
8 18 1 0 0 0
|
| 73 |
+
8 15 1 0 0 0
|
| 74 |
+
15 22 1 0 0 0
|
| 75 |
+
15 20 1 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
18 19 2 0 0 0
|
| 80 |
+
20 21 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
1 26 1 0 0 0
|
| 83 |
+
4 27 1 0 0 0
|
| 84 |
+
6 28 1 0 0 0
|
| 85 |
+
9 29 1 0 0 0
|
| 86 |
+
10 30 1 0 0 0
|
| 87 |
+
11 31 1 0 0 0
|
| 88 |
+
11 32 1 0 0 0
|
| 89 |
+
12 33 1 0 0 0
|
| 90 |
+
12 34 1 0 0 0
|
| 91 |
+
12 35 1 0 0 0
|
| 92 |
+
13 36 1 0 0 0
|
| 93 |
+
13 37 1 0 0 0
|
| 94 |
+
14 38 1 0 0 0
|
| 95 |
+
14 39 1 0 0 0
|
| 96 |
+
14 40 1 0 0 0
|
| 97 |
+
16 41 1 0 0 0
|
| 98 |
+
16 42 1 0 0 0
|
| 99 |
+
17 43 1 0 0 0
|
| 100 |
+
17 44 1 0 0 0
|
| 101 |
+
20 45 1 0 0 0
|
| 102 |
+
20 46 1 0 0 0
|
| 103 |
+
21 47 1 0 0 0
|
| 104 |
+
22 48 1 0 0 0
|
| 105 |
+
22 49 1 0 0 0
|
| 106 |
+
23 50 1 0 0 0
|
| 107 |
+
24 51 1 0 0 0
|
| 108 |
+
M END
|
| 109 |
+
$$$$
|
1b9v/1b9v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b9v/1b9v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hvr/1hvr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hvr/1hvr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1j07/1j07_ligand.mol2
ADDED
|
@@ -0,0 +1,179 @@
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1j07_ligand
|
| 7 |
+
80 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C2 39.1110 24.0780 4.9510 C.3 1 DCU 0.0073
|
| 14 |
+
2 C3 38.8710 24.0030 3.4080 C.3 1 DCU -0.0407
|
| 15 |
+
3 C4 39.0990 22.6660 2.6670 C.3 1 DCU -0.0520
|
| 16 |
+
4 C5 40.5850 22.2530 2.7240 C.3 1 DCU -0.0530
|
| 17 |
+
5 C6 41.3310 22.5260 1.4350 C.3 1 DCU -0.0531
|
| 18 |
+
6 C7 42.6340 21.9620 1.3120 C.3 1 DCU -0.0531
|
| 19 |
+
7 C8 43.3210 22.1700 -0.0310 C.3 1 DCU -0.0529
|
| 20 |
+
8 C9 44.8520 22.3810 0.0780 C.3 1 DCU -0.0483
|
| 21 |
+
9 C10 45.5940 21.6890 -1.0650 C.3 1 DCU -0.0125
|
| 22 |
+
10 C11 46.8360 22.4100 -1.6650 C.3 1 DCU -0.0309
|
| 23 |
+
11 N12 48.1670 21.7190 -1.4410 N.4 1 DCU 0.2369
|
| 24 |
+
12 C13 49.2410 22.5990 -1.9150 C.3 1 DCU -0.0418
|
| 25 |
+
13 C14 48.2580 20.4360 -2.1980 C.3 1 DCU -0.0418
|
| 26 |
+
14 C15 48.4280 21.4380 -0.0070 C.3 1 DCU -0.0418
|
| 27 |
+
15 C16 41.1840 27.2100 9.4870 C.ar 1 DCU -0.0155
|
| 28 |
+
16 C17 40.5310 26.6970 8.3210 C.ar 1 DCU 0.0430
|
| 29 |
+
17 C18 41.3240 26.6900 7.0560 C.ar 1 DCU 0.0550
|
| 30 |
+
18 C19 42.6540 27.2670 7.1170 C.ar 1 DCU 0.0294
|
| 31 |
+
19 C20 43.2470 27.7800 8.3040 C.ar 1 DCU 0.1071
|
| 32 |
+
20 C21 42.5070 27.7480 9.5050 C.ar 1 DCU 0.0089
|
| 33 |
+
21 C22 40.8850 25.8360 5.9780 C.ar 1 DCU 0.0662
|
| 34 |
+
22 N23 39.6310 25.1270 6.0400 N.ar 1 DCU -0.3457
|
| 35 |
+
23 C24 38.7860 25.3030 7.1850 C.ar 1 DCU 0.0525
|
| 36 |
+
24 C25 39.2080 26.1640 8.3120 C.ar 1 DCU 0.0421
|
| 37 |
+
25 C26 37.5680 24.5520 7.4130 C.ar 1 DCU 0.0074
|
| 38 |
+
26 C27 36.7870 24.5880 8.5990 C.ar 1 DCU 0.0861
|
| 39 |
+
27 C28 37.2100 25.4110 9.6390 C.ar 1 DCU 0.0015
|
| 40 |
+
28 C29 38.3960 26.1710 9.4660 C.ar 1 DCU -0.0178
|
| 41 |
+
29 C30 41.7560 25.7440 4.7550 C.ar 1 DCU 0.0197
|
| 42 |
+
30 C31 42.7740 24.7330 4.6830 C.ar 1 DCU -0.0393
|
| 43 |
+
31 C32 43.6430 24.6720 3.5560 C.ar 1 DCU -0.0505
|
| 44 |
+
32 C33 43.5050 25.6050 2.5000 C.ar 1 DCU -0.0518
|
| 45 |
+
33 C34 42.4920 26.6070 2.5640 C.ar 1 DCU -0.0505
|
| 46 |
+
34 C35 41.6180 26.6730 3.6940 C.ar 1 DCU -0.0393
|
| 47 |
+
35 N36 44.5400 28.3370 8.3040 N.pl3 1 DCU -0.3022
|
| 48 |
+
36 N37 35.6220 23.8150 8.7690 N.pl3 1 DCU -0.3098
|
| 49 |
+
37 H1 39.7958 23.2322 5.1115 H 1 DCU 0.0418
|
| 50 |
+
38 H2 38.1156 23.8236 5.3441 H 1 DCU 0.0418
|
| 51 |
+
39 H3 39.5385 24.7440 2.9439 H 1 DCU 0.0276
|
| 52 |
+
40 H4 37.8242 24.2917 3.2325 H 1 DCU 0.0276
|
| 53 |
+
41 H5 38.7969 22.7806 1.6155 H 1 DCU 0.0266
|
| 54 |
+
42 H6 38.4889 21.8828 3.1406 H 1 DCU 0.0266
|
| 55 |
+
43 H7 40.6402 21.1755 2.9381 H 1 DCU 0.0265
|
| 56 |
+
44 H8 41.0726 22.8135 3.5352 H 1 DCU 0.0265
|
| 57 |
+
45 H9 41.4302 23.6168 1.3331 H 1 DCU 0.0265
|
| 58 |
+
46 H10 40.7201 22.1345 0.6082 H 1 DCU 0.0265
|
| 59 |
+
47 H11 42.5508 20.8788 1.4845 H 1 DCU 0.0265
|
| 60 |
+
48 H12 43.2704 22.4094 2.0897 H 1 DCU 0.0265
|
| 61 |
+
49 H13 42.8818 23.0564 -0.5120 H 1 DCU 0.0265
|
| 62 |
+
50 H14 43.1364 21.2841 -0.6563 H 1 DCU 0.0265
|
| 63 |
+
51 H15 45.2030 21.9670 1.0348 H 1 DCU 0.0267
|
| 64 |
+
52 H16 45.0679 23.4591 0.0437 H 1 DCU 0.0267
|
| 65 |
+
53 H17 44.8731 21.5419 -1.8828 H 1 DCU 0.0317
|
| 66 |
+
54 H18 45.9309 20.7103 -0.6926 H 1 DCU 0.0317
|
| 67 |
+
55 H19 46.8953 23.4122 -1.2156 H 1 DCU 0.0815
|
| 68 |
+
56 H20 46.6817 22.5033 -2.7501 H 1 DCU 0.0815
|
| 69 |
+
57 H21 50.2130 22.1086 -1.7579 H 1 DCU 0.0778
|
| 70 |
+
58 H22 49.2133 23.5456 -1.3554 H 1 DCU 0.0778
|
| 71 |
+
59 H23 49.1021 22.8025 -2.9870 H 1 DCU 0.0778
|
| 72 |
+
60 H24 47.4622 19.7549 -1.8621 H 1 DCU 0.0778
|
| 73 |
+
61 H25 49.2386 19.9719 -2.0165 H 1 DCU 0.0778
|
| 74 |
+
62 H26 48.1402 20.6355 -3.2733 H 1 DCU 0.0778
|
| 75 |
+
63 H27 48.3650 22.3740 0.5674 H 1 DCU 0.0778
|
| 76 |
+
64 H28 49.4335 21.0062 0.1050 H 1 DCU 0.0778
|
| 77 |
+
65 H29 47.6790 20.7257 0.3693 H 1 DCU 0.0778
|
| 78 |
+
66 H30 40.6359 27.1887 10.4220 H 1 DCU 0.0871
|
| 79 |
+
67 H31 43.2318 27.3098 6.2008 H 1 DCU 0.0930
|
| 80 |
+
68 H32 42.9356 28.1256 10.4263 H 1 DCU 0.0703
|
| 81 |
+
69 H33 37.2239 23.9087 6.6112 H 1 DCU 0.0635
|
| 82 |
+
70 H34 36.6450 25.4702 10.5622 H 1 DCU 0.0753
|
| 83 |
+
71 H35 38.7030 26.8087 10.2871 H 1 DCU 0.0767
|
| 84 |
+
72 H36 42.8811 24.0150 5.4880 H 1 DCU 0.0702
|
| 85 |
+
73 H37 44.4118 23.9094 3.5067 H 1 DCU 0.0647
|
| 86 |
+
74 H38 44.1684 25.5578 1.6440 H 1 DCU 0.0701
|
| 87 |
+
75 H39 42.3844 27.3199 1.7545 H 1 DCU 0.0647
|
| 88 |
+
76 H40 40.8485 27.4352 3.7389 H 1 DCU 0.0702
|
| 89 |
+
77 H41 45.0886 28.3653 7.4327 H 1 DCU 0.2004
|
| 90 |
+
78 H42 44.9374 28.7162 9.1753 H 1 DCU 0.2004
|
| 91 |
+
79 H43 35.2959 23.2011 8.0090 H 1 DCU 0.1952
|
| 92 |
+
80 H44 35.0962 23.8636 9.6533 H 1 DCU 0.1952
|
| 93 |
+
@<TRIPOS>BOND
|
| 94 |
+
1 1 2 1
|
| 95 |
+
2 22 1 1
|
| 96 |
+
3 2 3 1
|
| 97 |
+
4 3 4 1
|
| 98 |
+
5 4 5 1
|
| 99 |
+
6 5 6 1
|
| 100 |
+
7 6 7 1
|
| 101 |
+
8 7 8 1
|
| 102 |
+
9 8 9 1
|
| 103 |
+
10 9 10 1
|
| 104 |
+
11 10 11 1
|
| 105 |
+
12 11 12 1
|
| 106 |
+
13 11 13 1
|
| 107 |
+
14 11 14 1
|
| 108 |
+
15 16 15 ar
|
| 109 |
+
16 15 20 ar
|
| 110 |
+
17 17 16 ar
|
| 111 |
+
18 16 24 ar
|
| 112 |
+
19 17 18 ar
|
| 113 |
+
20 21 17 ar
|
| 114 |
+
21 18 19 ar
|
| 115 |
+
22 19 20 ar
|
| 116 |
+
23 19 35 1
|
| 117 |
+
24 22 21 ar
|
| 118 |
+
25 21 29 1
|
| 119 |
+
26 22 23 ar
|
| 120 |
+
27 23 24 ar
|
| 121 |
+
28 23 25 ar
|
| 122 |
+
29 24 28 ar
|
| 123 |
+
30 25 26 ar
|
| 124 |
+
31 26 27 ar
|
| 125 |
+
32 26 36 1
|
| 126 |
+
33 27 28 ar
|
| 127 |
+
34 29 30 ar
|
| 128 |
+
35 29 34 ar
|
| 129 |
+
36 30 31 ar
|
| 130 |
+
37 31 32 ar
|
| 131 |
+
38 32 33 ar
|
| 132 |
+
39 33 34 ar
|
| 133 |
+
40 1 37 1
|
| 134 |
+
41 1 38 1
|
| 135 |
+
42 2 39 1
|
| 136 |
+
43 2 40 1
|
| 137 |
+
44 3 41 1
|
| 138 |
+
45 3 42 1
|
| 139 |
+
46 4 43 1
|
| 140 |
+
47 4 44 1
|
| 141 |
+
48 5 45 1
|
| 142 |
+
49 5 46 1
|
| 143 |
+
50 6 47 1
|
| 144 |
+
51 6 48 1
|
| 145 |
+
52 7 49 1
|
| 146 |
+
53 7 50 1
|
| 147 |
+
54 8 51 1
|
| 148 |
+
55 8 52 1
|
| 149 |
+
56 9 53 1
|
| 150 |
+
57 9 54 1
|
| 151 |
+
58 10 55 1
|
| 152 |
+
59 10 56 1
|
| 153 |
+
60 12 57 1
|
| 154 |
+
61 12 58 1
|
| 155 |
+
62 12 59 1
|
| 156 |
+
63 13 60 1
|
| 157 |
+
64 13 61 1
|
| 158 |
+
65 13 62 1
|
| 159 |
+
66 14 63 1
|
| 160 |
+
67 14 64 1
|
| 161 |
+
68 14 65 1
|
| 162 |
+
69 15 66 1
|
| 163 |
+
70 18 67 1
|
| 164 |
+
71 20 68 1
|
| 165 |
+
72 25 69 1
|
| 166 |
+
73 27 70 1
|
| 167 |
+
74 28 71 1
|
| 168 |
+
75 30 72 1
|
| 169 |
+
76 31 73 1
|
| 170 |
+
77 32 74 1
|
| 171 |
+
78 33 75 1
|
| 172 |
+
79 34 76 1
|
| 173 |
+
80 35 77 1
|
| 174 |
+
81 35 78 1
|
| 175 |
+
82 36 79 1
|
| 176 |
+
83 36 80 1
|
| 177 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 178 |
+
1 DCU 1
|
| 179 |
+
|
1j07/1j07_ligand.sdf
ADDED
|
@@ -0,0 +1,169 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1j07_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 83 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
39.1110 24.0780 4.9510 C 0 0 0 0 0
|
| 6 |
+
38.8710 24.0030 3.4080 C 0 0 0 0 0
|
| 7 |
+
39.0990 22.6660 2.6670 C 0 0 0 0 0
|
| 8 |
+
40.5850 22.2530 2.7240 C 0 0 0 0 0
|
| 9 |
+
41.3310 22.5260 1.4350 C 0 0 0 0 0
|
| 10 |
+
42.6340 21.9620 1.3120 C 0 0 0 0 0
|
| 11 |
+
43.3210 22.1700 -0.0310 C 0 0 0 0 0
|
| 12 |
+
44.8520 22.3810 0.0780 C 0 0 0 0 0
|
| 13 |
+
45.5940 21.6890 -1.0650 C 0 0 0 0 0
|
| 14 |
+
46.8360 22.4100 -1.6650 C 0 0 0 0 0
|
| 15 |
+
48.1670 21.7190 -1.4410 N 0 3 0 0 0
|
| 16 |
+
49.2410 22.5990 -1.9150 C 0 0 0 0 0
|
| 17 |
+
48.2580 20.4360 -2.1980 C 0 0 0 0 0
|
| 18 |
+
48.4280 21.4380 -0.0070 C 0 0 0 0 0
|
| 19 |
+
41.1840 27.2100 9.4870 C 0 0 0 0 0
|
| 20 |
+
40.5310 26.6970 8.3210 C 0 0 0 0 0
|
| 21 |
+
41.3240 26.6900 7.0560 C 0 0 0 0 0
|
| 22 |
+
42.6540 27.2670 7.1170 C 0 0 0 0 0
|
| 23 |
+
43.2470 27.7800 8.3040 C 0 0 0 0 0
|
| 24 |
+
42.5070 27.7480 9.5050 C 0 0 0 0 0
|
| 25 |
+
40.8850 25.8360 5.9780 C 0 0 0 0 0
|
| 26 |
+
39.6310 25.1270 6.0400 N 0 0 0 0 0
|
| 27 |
+
38.7860 25.3030 7.1850 C 0 0 0 0 0
|
| 28 |
+
39.2080 26.1640 8.3120 C 0 0 0 0 0
|
| 29 |
+
37.5680 24.5520 7.4130 C 0 0 0 0 0
|
| 30 |
+
36.7870 24.5880 8.5990 C 0 0 0 0 0
|
| 31 |
+
37.2100 25.4110 9.6390 C 0 0 0 0 0
|
| 32 |
+
38.3960 26.1710 9.4660 C 0 0 0 0 0
|
| 33 |
+
41.7560 25.7440 4.7550 C 0 0 0 0 0
|
| 34 |
+
42.7740 24.7330 4.6830 C 0 0 0 0 0
|
| 35 |
+
43.6430 24.6720 3.5560 C 0 0 0 0 0
|
| 36 |
+
43.5050 25.6050 2.5000 C 0 0 0 0 0
|
| 37 |
+
42.4920 26.6070 2.5640 C 0 0 0 0 0
|
| 38 |
+
41.6180 26.6730 3.6940 C 0 0 0 0 0
|
| 39 |
+
44.5400 28.3370 8.3040 N 0 0 0 0 0
|
| 40 |
+
35.6220 23.8150 8.7690 N 0 0 0 0 0
|
| 41 |
+
39.9721 23.4106 4.9856 H 0 0 0 0 0
|
| 42 |
+
38.0628 24.0826 5.2499 H 0 0 0 0 0
|
| 43 |
+
39.6054 24.6854 2.9801 H 0 0 0 0 0
|
| 44 |
+
37.8084 24.2113 3.2827 H 0 0 0 0 0
|
| 45 |
+
38.8085 22.7889 1.6236 H 0 0 0 0 0
|
| 46 |
+
38.5008 21.8918 3.1475 H 0 0 0 0 0
|
| 47 |
+
40.6221 21.1789 2.9055 H 0 0 0 0 0
|
| 48 |
+
41.0603 22.8389 3.5107 H 0 0 0 0 0
|
| 49 |
+
41.4684 23.6065 1.3929 H 0 0 0 0 0
|
| 50 |
+
40.7341 22.0734 0.6432 H 0 0 0 0 0
|
| 51 |
+
42.5166 20.8853 1.4346 H 0 0 0 0 0
|
| 52 |
+
43.2562 22.4584 2.0566 H 0 0 0 0 0
|
| 53 |
+
42.8990 23.0708 -0.4767 H 0 0 0 0 0
|
| 54 |
+
43.1576 21.2697 -0.6233 H 0 0 0 0 0
|
| 55 |
+
45.1937 21.9539 1.0208 H 0 0 0 0 0
|
| 56 |
+
45.0582 23.4501 0.0270 H 0 0 0 0 0
|
| 57 |
+
44.8742 21.6218 -1.8808 H 0 0 0 0 0
|
| 58 |
+
45.9732 20.7577 -0.6442 H 0 0 0 0 0
|
| 59 |
+
46.9022 23.3776 -1.1676 H 0 0 0 0 0
|
| 60 |
+
46.6828 22.4440 -2.7436 H 0 0 0 0 0
|
| 61 |
+
49.1021 22.7999 -2.9773 H 0 0 0 0 0
|
| 62 |
+
49.2124 23.5366 -1.3598 H 0 0 0 0 0
|
| 63 |
+
50.2036 22.1120 -1.7588 H 0 0 0 0 0
|
| 64 |
+
47.4635 19.7654 -1.8707 H 0 0 0 0 0
|
| 65 |
+
48.1501 20.6362 -3.2640 H 0 0 0 0 0
|
| 66 |
+
49.2266 19.9727 -2.0102 H 0 0 0 0 0
|
| 67 |
+
48.4381 22.3751 0.5496 H 0 0 0 0 0
|
| 68 |
+
47.6432 20.7903 0.3837 H 0 0 0 0 0
|
| 69 |
+
49.3937 20.9430 0.0950 H 0 0 0 0 0
|
| 70 |
+
40.6329 27.1886 10.4272 H 0 0 0 0 0
|
| 71 |
+
43.2350 27.3101 6.1958 H 0 0 0 0 0
|
| 72 |
+
42.9380 28.1277 10.4314 H 0 0 0 0 0
|
| 73 |
+
37.2220 23.9051 6.6068 H 0 0 0 0 0
|
| 74 |
+
36.6419 25.4705 10.5673 H 0 0 0 0 0
|
| 75 |
+
38.7047 26.8122 10.2916 H 0 0 0 0 0
|
| 76 |
+
42.8817 24.0110 5.4925 H 0 0 0 0 0
|
| 77 |
+
44.4161 23.9052 3.5064 H 0 0 0 0 0
|
| 78 |
+
44.1721 25.5576 1.6393 H 0 0 0 0 0
|
| 79 |
+
42.3838 27.3238 1.7500 H 0 0 0 0 0
|
| 80 |
+
40.8442 27.4394 3.7392 H 0 0 0 0 0
|
| 81 |
+
45.0767 28.3802 7.4377 H 0 0 0 0 0
|
| 82 |
+
44.9401 28.6973 9.1703 H 0 0 0 0 0
|
| 83 |
+
35.3071 23.1961 8.0219 H 0 0 0 0 0
|
| 84 |
+
35.0932 23.8741 9.6392 H 0 0 0 0 0
|
| 85 |
+
1 2 1 0 0 0
|
| 86 |
+
22 1 1 0 0 0
|
| 87 |
+
2 3 1 0 0 0
|
| 88 |
+
3 4 1 0 0 0
|
| 89 |
+
4 5 1 0 0 0
|
| 90 |
+
5 6 1 0 0 0
|
| 91 |
+
6 7 1 0 0 0
|
| 92 |
+
7 8 1 0 0 0
|
| 93 |
+
8 9 1 0 0 0
|
| 94 |
+
9 10 1 0 0 0
|
| 95 |
+
10 11 1 0 0 0
|
| 96 |
+
11 12 1 0 0 0
|
| 97 |
+
11 13 1 0 0 0
|
| 98 |
+
11 14 1 0 0 0
|
| 99 |
+
16 15 4 0 0 0
|
| 100 |
+
15 20 4 0 0 0
|
| 101 |
+
17 16 4 0 0 0
|
| 102 |
+
16 24 4 0 0 0
|
| 103 |
+
17 18 4 0 0 0
|
| 104 |
+
21 17 4 0 0 0
|
| 105 |
+
18 19 4 0 0 0
|
| 106 |
+
19 20 4 0 0 0
|
| 107 |
+
19 35 1 0 0 0
|
| 108 |
+
22 21 4 0 0 0
|
| 109 |
+
21 29 1 0 0 0
|
| 110 |
+
22 23 4 0 0 0
|
| 111 |
+
23 24 4 0 0 0
|
| 112 |
+
23 25 4 0 0 0
|
| 113 |
+
24 28 4 0 0 0
|
| 114 |
+
25 26 4 0 0 0
|
| 115 |
+
26 27 4 0 0 0
|
| 116 |
+
26 36 1 0 0 0
|
| 117 |
+
27 28 4 0 0 0
|
| 118 |
+
29 30 4 0 0 0
|
| 119 |
+
29 34 4 0 0 0
|
| 120 |
+
30 31 4 0 0 0
|
| 121 |
+
31 32 4 0 0 0
|
| 122 |
+
32 33 4 0 0 0
|
| 123 |
+
33 34 4 0 0 0
|
| 124 |
+
1 37 1 0 0 0
|
| 125 |
+
1 38 1 0 0 0
|
| 126 |
+
2 39 1 0 0 0
|
| 127 |
+
2 40 1 0 0 0
|
| 128 |
+
3 41 1 0 0 0
|
| 129 |
+
3 42 1 0 0 0
|
| 130 |
+
4 43 1 0 0 0
|
| 131 |
+
4 44 1 0 0 0
|
| 132 |
+
5 45 1 0 0 0
|
| 133 |
+
5 46 1 0 0 0
|
| 134 |
+
6 47 1 0 0 0
|
| 135 |
+
6 48 1 0 0 0
|
| 136 |
+
7 49 1 0 0 0
|
| 137 |
+
7 50 1 0 0 0
|
| 138 |
+
8 51 1 0 0 0
|
| 139 |
+
8 52 1 0 0 0
|
| 140 |
+
9 53 1 0 0 0
|
| 141 |
+
9 54 1 0 0 0
|
| 142 |
+
10 55 1 0 0 0
|
| 143 |
+
10 56 1 0 0 0
|
| 144 |
+
12 57 1 0 0 0
|
| 145 |
+
12 58 1 0 0 0
|
| 146 |
+
12 59 1 0 0 0
|
| 147 |
+
13 60 1 0 0 0
|
| 148 |
+
13 61 1 0 0 0
|
| 149 |
+
13 62 1 0 0 0
|
| 150 |
+
14 63 1 0 0 0
|
| 151 |
+
14 64 1 0 0 0
|
| 152 |
+
14 65 1 0 0 0
|
| 153 |
+
15 66 1 0 0 0
|
| 154 |
+
18 67 1 0 0 0
|
| 155 |
+
20 68 1 0 0 0
|
| 156 |
+
25 69 1 0 0 0
|
| 157 |
+
27 70 1 0 0 0
|
| 158 |
+
28 71 1 0 0 0
|
| 159 |
+
30 72 1 0 0 0
|
| 160 |
+
31 73 1 0 0 0
|
| 161 |
+
32 74 1 0 0 0
|
| 162 |
+
33 75 1 0 0 0
|
| 163 |
+
34 76 1 0 0 0
|
| 164 |
+
35 77 1 0 0 0
|
| 165 |
+
35 78 1 0 0 0
|
| 166 |
+
36 79 1 0 0 0
|
| 167 |
+
36 80 1 0 0 0
|
| 168 |
+
M END
|
| 169 |
+
$$$$
|
1j07/1j07_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1j07/1j07_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k3t/1k3t_ligand.mol2
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1k3t_ligand
|
| 7 |
+
47 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 26.4600 9.6930 7.8100 C.ar 1 BRZ 0.0412
|
| 14 |
+
2 C2 27.8250 9.8620 7.9860 C.ar 1 BRZ -0.0404
|
| 15 |
+
3 C3 28.1220 10.8250 8.9560 C.ar 1 BRZ 0.0036
|
| 16 |
+
4 C4 27.1210 11.5020 9.6200 C.ar 1 BRZ 0.1130
|
| 17 |
+
5 C5 25.7470 11.3070 9.4130 C.ar 1 BRZ 0.0175
|
| 18 |
+
6 C6 25.3840 10.3520 8.4590 C.ar 1 BRZ 0.1271
|
| 19 |
+
7 O7 24.0140 10.0930 8.1850 O.3 1 BRZ -0.2622
|
| 20 |
+
8 C8 23.5040 9.1440 7.2600 C.3 1 BRZ 0.2043
|
| 21 |
+
9 C9 24.7270 8.4850 6.5790 C.2 1 BRZ -0.0476
|
| 22 |
+
10 C10 26.0380 8.6720 6.7800 C.2 1 BRZ -0.0263
|
| 23 |
+
11 O11 27.5970 12.4240 10.5220 O.3 1 BRZ -0.2988
|
| 24 |
+
12 C12 29.0370 12.3260 10.5190 C.3 1 BRZ 0.1215
|
| 25 |
+
13 C13 29.4660 11.2920 9.4280 C.3 1 BRZ 0.0151
|
| 26 |
+
14 O14 22.3140 8.8240 6.9000 O.3 1 BRZ -0.3513
|
| 27 |
+
15 C15 24.3570 7.3970 5.5230 C.3 1 BRZ -0.0848
|
| 28 |
+
16 C16 25.5250 6.4030 5.1820 C.3 1 BRZ -0.1219
|
| 29 |
+
17 C17 24.1130 8.1880 4.2430 C.3 1 BRZ -0.1219
|
| 30 |
+
18 C18 23.3900 6.5730 6.3380 C.2 1 BRZ -0.1426
|
| 31 |
+
19 C19 23.0800 6.3460 7.6070 C.2 1 BRZ -0.0863
|
| 32 |
+
20 C20 29.9000 13.5870 10.7530 C.3 1 BRZ 0.0932
|
| 33 |
+
21 O21 29.4600 14.9070 10.4370 O.3 1 BRZ -0.3859
|
| 34 |
+
22 C22 30.3940 13.6950 12.2080 C.3 1 BRZ -0.0333
|
| 35 |
+
23 C23 31.1440 13.2520 9.8870 C.3 1 BRZ -0.0333
|
| 36 |
+
24 H1 28.5772 9.3100 7.4341 H 1 BRZ 0.0624
|
| 37 |
+
25 H2 25.0033 11.8695 9.9659 H 1 BRZ 0.0511
|
| 38 |
+
26 H3 23.4397 8.3800 8.0487 H 1 BRZ 0.1139
|
| 39 |
+
27 H4 26.7779 8.1046 6.2174 H 1 BRZ 0.1035
|
| 40 |
+
28 H5 29.2351 11.7788 11.4524 H 1 BRZ 0.0709
|
| 41 |
+
29 H6 30.0383 11.7687 8.6186 H 1 BRZ 0.0429
|
| 42 |
+
30 H7 30.0550 10.4683 9.8576 H 1 BRZ 0.0429
|
| 43 |
+
31 H8 21.8807 9.5846 6.5310 H 1 BRZ 0.2163
|
| 44 |
+
32 H9 25.1795 5.6741 4.4341 H 1 BRZ 0.0008
|
| 45 |
+
33 H10 25.8338 5.8730 6.0951 H 1 BRZ 0.0008
|
| 46 |
+
34 H11 26.3793 6.9659 4.7780 H 1 BRZ 0.0008
|
| 47 |
+
35 H12 23.3004 8.9108 4.4079 H 1 BRZ 0.0008
|
| 48 |
+
36 H13 23.8315 7.4982 3.4337 H 1 BRZ 0.0008
|
| 49 |
+
37 H14 25.0310 8.7259 3.9637 H 1 BRZ 0.0008
|
| 50 |
+
38 H15 22.7505 5.9840 5.6823 H 1 BRZ 0.0399
|
| 51 |
+
39 H16 22.2809 5.6494 7.8561 H 1 BRZ 0.0932
|
| 52 |
+
40 H17 23.6245 6.8562 8.4002 H 1 BRZ 0.0932
|
| 53 |
+
41 H18 30.1427 15.5290 10.6597 H 1 BRZ 0.2103
|
| 54 |
+
42 H19 31.0010 14.6052 12.3225 H 1 BRZ 0.0258
|
| 55 |
+
43 H20 31.0045 12.8138 12.4543 H 1 BRZ 0.0258
|
| 56 |
+
44 H21 29.5293 13.7432 12.8862 H 1 BRZ 0.0258
|
| 57 |
+
45 H22 31.8691 14.0766 9.9523 H 1 BRZ 0.0258
|
| 58 |
+
46 H23 30.8361 13.1167 8.8397 H 1 BRZ 0.0258
|
| 59 |
+
47 H24 31.6085 12.3254 10.2553 H 1 BRZ 0.0258
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 2 ar
|
| 62 |
+
2 1 6 ar
|
| 63 |
+
3 1 10 1
|
| 64 |
+
4 2 3 ar
|
| 65 |
+
5 3 4 ar
|
| 66 |
+
6 3 13 1
|
| 67 |
+
7 4 5 ar
|
| 68 |
+
8 4 11 1
|
| 69 |
+
9 5 6 ar
|
| 70 |
+
10 6 7 1
|
| 71 |
+
11 7 8 1
|
| 72 |
+
12 8 9 1
|
| 73 |
+
13 8 14 1
|
| 74 |
+
14 9 10 2
|
| 75 |
+
15 9 15 1
|
| 76 |
+
16 11 12 1
|
| 77 |
+
17 12 13 1
|
| 78 |
+
18 12 20 1
|
| 79 |
+
19 15 16 1
|
| 80 |
+
20 15 17 1
|
| 81 |
+
21 15 18 1
|
| 82 |
+
22 18 19 2
|
| 83 |
+
23 20 21 1
|
| 84 |
+
24 20 22 1
|
| 85 |
+
25 20 23 1
|
| 86 |
+
26 2 24 1
|
| 87 |
+
27 5 25 1
|
| 88 |
+
28 8 26 1
|
| 89 |
+
29 10 27 1
|
| 90 |
+
30 12 28 1
|
| 91 |
+
31 13 29 1
|
| 92 |
+
32 13 30 1
|
| 93 |
+
33 14 31 1
|
| 94 |
+
34 16 32 1
|
| 95 |
+
35 16 33 1
|
| 96 |
+
36 16 34 1
|
| 97 |
+
37 17 35 1
|
| 98 |
+
38 17 36 1
|
| 99 |
+
39 17 37 1
|
| 100 |
+
40 18 38 1
|
| 101 |
+
41 19 39 1
|
| 102 |
+
42 19 40 1
|
| 103 |
+
43 21 41 1
|
| 104 |
+
44 22 42 1
|
| 105 |
+
45 22 43 1
|
| 106 |
+
46 22 44 1
|
| 107 |
+
47 23 45 1
|
| 108 |
+
48 23 46 1
|
| 109 |
+
49 23 47 1
|
| 110 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 111 |
+
1 BRZ 1
|
| 112 |
+
|
1k3t/1k3t_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1k3t_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
47 49 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.4600 9.6930 7.8100 C 0 0 0 0 0
|
| 6 |
+
27.8250 9.8620 7.9860 C 0 0 0 0 0
|
| 7 |
+
28.1220 10.8250 8.9560 C 0 0 0 0 0
|
| 8 |
+
27.1210 11.5020 9.6200 C 0 0 0 0 0
|
| 9 |
+
25.7470 11.3070 9.4130 C 0 0 0 0 0
|
| 10 |
+
25.3840 10.3520 8.4590 C 0 0 0 0 0
|
| 11 |
+
24.0140 10.0930 8.1850 O 0 0 0 0 0
|
| 12 |
+
23.5040 9.1440 7.2600 C 0 0 0 0 0
|
| 13 |
+
24.7270 8.4850 6.5790 C 0 0 0 0 0
|
| 14 |
+
26.0380 8.6720 6.7800 C 0 0 0 0 0
|
| 15 |
+
27.5970 12.4240 10.5220 O 0 0 0 0 0
|
| 16 |
+
29.0370 12.3260 10.5190 C 0 0 0 0 0
|
| 17 |
+
29.4660 11.2920 9.4280 C 0 0 0 0 0
|
| 18 |
+
22.3140 8.8240 6.9000 O 0 0 0 0 0
|
| 19 |
+
24.3570 7.3970 5.5230 C 0 0 0 0 0
|
| 20 |
+
25.5250 6.4030 5.1820 C 0 0 0 0 0
|
| 21 |
+
24.1130 8.1880 4.2430 C 0 0 0 0 0
|
| 22 |
+
23.3900 6.5730 6.3380 C 0 0 0 0 0
|
| 23 |
+
23.0800 6.3460 7.6070 C 0 0 0 0 0
|
| 24 |
+
29.9000 13.5870 10.7530 C 0 0 0 0 0
|
| 25 |
+
29.4600 14.9070 10.4370 O 0 0 0 0 0
|
| 26 |
+
30.3940 13.6950 12.2080 C 0 0 0 0 0
|
| 27 |
+
31.1440 13.2520 9.8870 C 0 0 0 0 0
|
| 28 |
+
28.5813 9.3070 7.4310 H 0 0 0 0 0
|
| 29 |
+
24.9992 11.8726 9.9689 H 0 0 0 0 0
|
| 30 |
+
22.4635 9.1761 7.5831 H 0 0 0 0 0
|
| 31 |
+
26.7785 8.1041 6.2168 H 0 0 0 0 0
|
| 32 |
+
29.3314 11.9295 11.4907 H 0 0 0 0 0
|
| 33 |
+
30.0964 11.7073 8.6418 H 0 0 0 0 0
|
| 34 |
+
30.1120 10.4952 9.7967 H 0 0 0 0 0
|
| 35 |
+
22.3567 8.1274 6.2408 H 0 0 0 0 0
|
| 36 |
+
26.3709 6.9620 4.7818 H 0 0 0 0 0
|
| 37 |
+
25.8301 5.8786 6.0875 H 0 0 0 0 0
|
| 38 |
+
25.1815 5.6813 4.4409 H 0 0 0 0 0
|
| 39 |
+
23.3001 8.8960 4.4043 H 0 0 0 0 0
|
| 40 |
+
25.0199 8.7293 3.9735 H 0 0 0 0 0
|
| 41 |
+
23.8452 7.5023 3.4391 H 0 0 0 0 0
|
| 42 |
+
22.7499 5.9834 5.6817 H 0 0 0 0 0
|
| 43 |
+
23.6250 6.8566 8.4009 H 0 0 0 0 0
|
| 44 |
+
22.2801 5.6488 7.8563 H 0 0 0 0 0
|
| 45 |
+
30.1499 15.5355 10.6621 H 0 0 0 0 0
|
| 46 |
+
29.5363 13.7427 12.8790 H 0 0 0 0 0
|
| 47 |
+
30.9988 12.8213 12.4508 H 0 0 0 0 0
|
| 48 |
+
30.9953 14.5972 12.3202 H 0 0 0 0 0
|
| 49 |
+
31.6032 12.3337 10.2529 H 0 0 0 0 0
|
| 50 |
+
30.8375 13.1181 8.8496 H 0 0 0 0 0
|
| 51 |
+
31.8617 14.0698 9.9526 H 0 0 0 0 0
|
| 52 |
+
1 2 4 0 0 0
|
| 53 |
+
1 6 4 0 0 0
|
| 54 |
+
1 10 1 0 0 0
|
| 55 |
+
2 3 4 0 0 0
|
| 56 |
+
3 4 4 0 0 0
|
| 57 |
+
3 13 1 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
4 11 1 0 0 0
|
| 60 |
+
5 6 4 0 0 0
|
| 61 |
+
6 7 1 0 0 0
|
| 62 |
+
7 8 1 0 0 0
|
| 63 |
+
8 9 1 0 0 0
|
| 64 |
+
8 14 1 0 0 0
|
| 65 |
+
9 10 2 0 0 0
|
| 66 |
+
9 15 1 0 0 0
|
| 67 |
+
11 12 1 0 0 0
|
| 68 |
+
12 13 1 0 0 0
|
| 69 |
+
12 20 1 0 0 0
|
| 70 |
+
15 16 1 0 0 0
|
| 71 |
+
15 17 1 0 0 0
|
| 72 |
+
15 18 1 0 0 0
|
| 73 |
+
18 19 2 0 0 0
|
| 74 |
+
20 21 1 0 0 0
|
| 75 |
+
20 22 1 0 0 0
|
| 76 |
+
20 23 1 0 0 0
|
| 77 |
+
2 24 1 0 0 0
|
| 78 |
+
5 25 1 0 0 0
|
| 79 |
+
8 26 1 0 0 0
|
| 80 |
+
10 27 1 0 0 0
|
| 81 |
+
12 28 1 0 0 0
|
| 82 |
+
13 29 1 0 0 0
|
| 83 |
+
13 30 1 0 0 0
|
| 84 |
+
14 31 1 0 0 0
|
| 85 |
+
16 32 1 0 0 0
|
| 86 |
+
16 33 1 0 0 0
|
| 87 |
+
16 34 1 0 0 0
|
| 88 |
+
17 35 1 0 0 0
|
| 89 |
+
17 36 1 0 0 0
|
| 90 |
+
17 37 1 0 0 0
|
| 91 |
+
18 38 1 0 0 0
|
| 92 |
+
19 39 1 0 0 0
|
| 93 |
+
19 40 1 0 0 0
|
| 94 |
+
21 41 1 0 0 0
|
| 95 |
+
22 42 1 0 0 0
|
| 96 |
+
22 43 1 0 0 0
|
| 97 |
+
22 44 1 0 0 0
|
| 98 |
+
23 45 1 0 0 0
|
| 99 |
+
23 46 1 0 0 0
|
| 100 |
+
23 47 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
1k3t/1k3t_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1k3t/1k3t_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n46/1n46_ligand.mol2
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1n46_ligand
|
| 7 |
+
48 50 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O9 17.2230 5.2550 6.1390 O.2 1 PFA -0.3738
|
| 14 |
+
2 C14 18.0230 4.3770 6.2680 C.2 1 PFA 0.3656
|
| 15 |
+
3 N6 17.9770 3.3560 7.1890 N.am 1 PFA -0.1738
|
| 16 |
+
4 C10 18.9470 2.3970 7.2460 C.2 1 PFA 0.2308
|
| 17 |
+
5 O8 18.9550 1.4890 8.0470 O.2 1 PFA -0.3880
|
| 18 |
+
6 N5 19.0230 4.4100 5.4000 N.am 1 PFA -0.0794
|
| 19 |
+
7 N3 20.0320 3.4130 5.4060 N.2 1 PFA -0.1370
|
| 20 |
+
8 C17 20.0190 2.4460 6.2520 C.2 1 PFA 0.1113
|
| 21 |
+
9 C4 19.2990 5.4070 4.4430 C.ar 1 PFA 0.0973
|
| 22 |
+
10 C5 20.4930 6.1760 4.7530 C.ar 1 PFA -0.0432
|
| 23 |
+
11 C6 20.8590 7.2330 3.8770 C.ar 1 PFA -0.0276
|
| 24 |
+
12 C7 22.0400 8.0590 4.1150 C.3 1 PFA -0.0365
|
| 25 |
+
13 C3 18.5530 5.7190 3.3210 C.ar 1 PFA -0.0432
|
| 26 |
+
14 C2 18.9560 6.7020 2.3970 C.ar 1 PFA -0.0276
|
| 27 |
+
15 C19 18.0880 7.0200 1.1620 C.3 1 PFA -0.0365
|
| 28 |
+
16 C1 20.1030 7.4820 2.6960 C.ar 1 PFA 0.1043
|
| 29 |
+
17 O20 20.3800 8.5040 1.8130 O.3 1 PFA -0.2814
|
| 30 |
+
18 C21 21.4190 8.3390 0.9100 C.ar 1 PFA 0.0920
|
| 31 |
+
19 C31 21.6800 7.0750 0.2610 C.ar 1 PFA -0.0451
|
| 32 |
+
20 C22 22.2200 9.5120 0.6640 C.ar 1 PFA -0.0362
|
| 33 |
+
21 C24 23.2950 9.4250 -0.2570 C.ar 1 PFA -0.0191
|
| 34 |
+
22 C25 24.2110 10.6460 -0.5040 C.3 1 PFA -0.0171
|
| 35 |
+
23 C8 23.2930 11.8890 -0.7160 C.3 1 PFA -0.0545
|
| 36 |
+
24 C9 25.0970 10.7800 0.7600 C.3 1 PFA -0.0545
|
| 37 |
+
25 C26 23.5830 8.1750 -0.8550 C.ar 1 PFA 0.0785
|
| 38 |
+
26 C29 22.7560 7.0450 -0.6370 C.ar 1 PFA -0.0476
|
| 39 |
+
27 O27 24.6370 8.0360 -1.7310 O.3 1 PFA -0.3439
|
| 40 |
+
28 H1 17.2133 3.3153 7.8333 H 1 PFA 0.2277
|
| 41 |
+
29 H2 20.7908 1.6781 6.2294 H 1 PFA 0.0812
|
| 42 |
+
30 H3 21.0887 5.9489 5.6297 H 1 PFA 0.0396
|
| 43 |
+
31 H4 22.5175 7.7531 5.0576 H 1 PFA 0.0367
|
| 44 |
+
32 H5 21.7412 9.1155 4.1814 H 1 PFA 0.0367
|
| 45 |
+
33 H6 22.7507 7.9304 3.2853 H 1 PFA 0.0367
|
| 46 |
+
34 H7 17.6244 5.1875 3.1467 H 1 PFA 0.0396
|
| 47 |
+
35 H8 17.2531 6.3059 1.1069 H 1 PFA 0.0367
|
| 48 |
+
36 H9 18.7009 6.9384 0.2522 H 1 PFA 0.0367
|
| 49 |
+
37 H10 17.6910 8.0424 1.2462 H 1 PFA 0.0367
|
| 50 |
+
38 H11 21.0760 6.1966 0.4579 H 1 PFA 0.0464
|
| 51 |
+
39 H12 22.0045 10.4440 1.1739 H 1 PFA 0.0459
|
| 52 |
+
40 H13 24.8414 10.4932 -1.3924 H 1 PFA 0.0432
|
| 53 |
+
41 H14 23.9154 12.7782 -0.8949 H 1 PFA 0.0252
|
| 54 |
+
42 H15 22.6770 12.0472 0.1815 H 1 PFA 0.0252
|
| 55 |
+
43 H16 22.6393 11.7183 -1.5841 H 1 PFA 0.0252
|
| 56 |
+
44 H17 25.7236 9.8821 0.8654 H 1 PFA 0.0252
|
| 57 |
+
45 H18 24.4560 10.8860 1.6476 H 1 PFA 0.0252
|
| 58 |
+
46 H19 25.7405 11.6670 0.6644 H 1 PFA 0.0252
|
| 59 |
+
47 H20 22.9616 6.1301 -1.1809 H 1 PFA 0.0496
|
| 60 |
+
48 H21 24.3051 7.7992 -2.5890 H 1 PFA 0.2421
|
| 61 |
+
@<TRIPOS>BOND
|
| 62 |
+
1 1 2 2
|
| 63 |
+
2 2 3 am
|
| 64 |
+
3 2 6 am
|
| 65 |
+
4 3 4 am
|
| 66 |
+
5 4 5 2
|
| 67 |
+
6 4 8 1
|
| 68 |
+
7 6 7 1
|
| 69 |
+
8 6 9 1
|
| 70 |
+
9 7 8 2
|
| 71 |
+
10 9 10 ar
|
| 72 |
+
11 9 13 ar
|
| 73 |
+
12 10 11 ar
|
| 74 |
+
13 11 12 1
|
| 75 |
+
14 11 16 ar
|
| 76 |
+
15 13 14 ar
|
| 77 |
+
16 14 15 1
|
| 78 |
+
17 14 16 ar
|
| 79 |
+
18 16 17 1
|
| 80 |
+
19 17 18 1
|
| 81 |
+
20 18 19 ar
|
| 82 |
+
21 18 20 ar
|
| 83 |
+
22 19 26 ar
|
| 84 |
+
23 20 21 ar
|
| 85 |
+
24 21 22 1
|
| 86 |
+
25 21 25 ar
|
| 87 |
+
26 22 23 1
|
| 88 |
+
27 22 24 1
|
| 89 |
+
28 25 26 ar
|
| 90 |
+
29 25 27 1
|
| 91 |
+
30 3 28 1
|
| 92 |
+
31 8 29 1
|
| 93 |
+
32 10 30 1
|
| 94 |
+
33 12 31 1
|
| 95 |
+
34 12 32 1
|
| 96 |
+
35 12 33 1
|
| 97 |
+
36 13 34 1
|
| 98 |
+
37 15 35 1
|
| 99 |
+
38 15 36 1
|
| 100 |
+
39 15 37 1
|
| 101 |
+
40 19 38 1
|
| 102 |
+
41 20 39 1
|
| 103 |
+
42 22 40 1
|
| 104 |
+
43 23 41 1
|
| 105 |
+
44 23 42 1
|
| 106 |
+
45 23 43 1
|
| 107 |
+
46 24 44 1
|
| 108 |
+
47 24 45 1
|
| 109 |
+
48 24 46 1
|
| 110 |
+
49 26 47 1
|
| 111 |
+
50 27 48 1
|
| 112 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 113 |
+
1 PFA 1
|
| 114 |
+
|
1n46/1n46_ligand.sdf
ADDED
|
@@ -0,0 +1,104 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1n46_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 50 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
17.2230 5.2550 6.1390 O 0 0 0 0 0
|
| 6 |
+
18.0230 4.3770 6.2680 C 0 0 0 0 0
|
| 7 |
+
17.9770 3.3560 7.1890 N 0 0 0 0 0
|
| 8 |
+
18.9470 2.3970 7.2460 C 0 0 0 0 0
|
| 9 |
+
18.9550 1.4890 8.0470 O 0 0 0 0 0
|
| 10 |
+
19.0230 4.4100 5.4000 N 0 0 0 0 0
|
| 11 |
+
20.0320 3.4130 5.4060 N 0 0 0 0 0
|
| 12 |
+
20.0190 2.4460 6.2520 C 0 0 0 0 0
|
| 13 |
+
19.2990 5.4070 4.4430 C 0 0 0 0 0
|
| 14 |
+
20.4930 6.1760 4.7530 C 0 0 0 0 0
|
| 15 |
+
20.8590 7.2330 3.8770 C 0 0 0 0 0
|
| 16 |
+
22.0400 8.0590 4.1150 C 0 0 0 0 0
|
| 17 |
+
18.5530 5.7190 3.3210 C 0 0 0 0 0
|
| 18 |
+
18.9560 6.7020 2.3970 C 0 0 0 0 0
|
| 19 |
+
18.0880 7.0200 1.1620 C 0 0 0 0 0
|
| 20 |
+
20.1030 7.4820 2.6960 C 0 0 0 0 0
|
| 21 |
+
20.3800 8.5040 1.8130 O 0 0 0 0 0
|
| 22 |
+
21.4190 8.3390 0.9100 C 0 0 0 0 0
|
| 23 |
+
21.6800 7.0750 0.2610 C 0 0 0 0 0
|
| 24 |
+
22.2200 9.5120 0.6640 C 0 0 0 0 0
|
| 25 |
+
23.2950 9.4250 -0.2570 C 0 0 0 0 0
|
| 26 |
+
24.2110 10.6460 -0.5040 C 0 0 0 0 0
|
| 27 |
+
23.2930 11.8890 -0.7160 C 0 0 0 0 0
|
| 28 |
+
25.0970 10.7800 0.7600 C 0 0 0 0 0
|
| 29 |
+
23.5830 8.1750 -0.8550 C 0 0 0 0 0
|
| 30 |
+
22.7560 7.0450 -0.6370 C 0 0 0 0 0
|
| 31 |
+
24.6370 8.0360 -1.7310 O 0 0 0 0 0
|
| 32 |
+
17.1981 3.3145 7.8462 H 0 0 0 0 0
|
| 33 |
+
20.7915 1.6774 6.2294 H 0 0 0 0 0
|
| 34 |
+
21.0919 5.9476 5.6346 H 0 0 0 0 0
|
| 35 |
+
21.9427 8.5611 5.0776 H 0 0 0 0 0
|
| 36 |
+
22.9283 7.4273 4.1214 H 0 0 0 0 0
|
| 37 |
+
22.1272 8.8028 3.3230 H 0 0 0 0 0
|
| 38 |
+
17.6193 5.1846 3.1457 H 0 0 0 0 0
|
| 39 |
+
17.9807 6.1218 0.5539 H 0 0 0 0 0
|
| 40 |
+
17.1048 7.3591 1.4881 H 0 0 0 0 0
|
| 41 |
+
18.5674 7.8030 0.5745 H 0 0 0 0 0
|
| 42 |
+
21.0727 6.1918 0.4590 H 0 0 0 0 0
|
| 43 |
+
22.0033 10.4492 1.1767 H 0 0 0 0 0
|
| 44 |
+
24.8485 10.5479 -1.3827 H 0 0 0 0 0
|
| 45 |
+
22.6458 11.7186 -1.5763 H 0 0 0 0 0
|
| 46 |
+
22.6831 12.0447 0.1739 H 0 0 0 0 0
|
| 47 |
+
23.9108 12.7694 -0.8932 H 0 0 0 0 0
|
| 48 |
+
24.4621 10.9341 1.6325 H 0 0 0 0 0
|
| 49 |
+
25.6815 9.8693 0.8907 H 0 0 0 0 0
|
| 50 |
+
25.7685 11.6305 0.6429 H 0 0 0 0 0
|
| 51 |
+
22.9628 6.1251 -1.1839 H 0 0 0 0 0
|
| 52 |
+
24.6811 7.1265 -2.0351 H 0 0 0 0 0
|
| 53 |
+
1 2 2 0 0 0
|
| 54 |
+
2 3 1 0 0 0
|
| 55 |
+
2 6 1 0 0 0
|
| 56 |
+
3 4 1 0 0 0
|
| 57 |
+
4 5 2 0 0 0
|
| 58 |
+
4 8 1 0 0 0
|
| 59 |
+
6 7 1 0 0 0
|
| 60 |
+
6 9 1 0 0 0
|
| 61 |
+
7 8 2 0 0 0
|
| 62 |
+
9 10 4 0 0 0
|
| 63 |
+
9 13 4 0 0 0
|
| 64 |
+
10 11 4 0 0 0
|
| 65 |
+
11 12 1 0 0 0
|
| 66 |
+
11 16 4 0 0 0
|
| 67 |
+
13 14 4 0 0 0
|
| 68 |
+
14 15 1 0 0 0
|
| 69 |
+
14 16 4 0 0 0
|
| 70 |
+
16 17 1 0 0 0
|
| 71 |
+
17 18 1 0 0 0
|
| 72 |
+
18 19 4 0 0 0
|
| 73 |
+
18 20 4 0 0 0
|
| 74 |
+
19 26 4 0 0 0
|
| 75 |
+
20 21 4 0 0 0
|
| 76 |
+
21 22 1 0 0 0
|
| 77 |
+
21 25 4 0 0 0
|
| 78 |
+
22 23 1 0 0 0
|
| 79 |
+
22 24 1 0 0 0
|
| 80 |
+
25 26 4 0 0 0
|
| 81 |
+
25 27 1 0 0 0
|
| 82 |
+
3 28 1 0 0 0
|
| 83 |
+
8 29 1 0 0 0
|
| 84 |
+
10 30 1 0 0 0
|
| 85 |
+
12 31 1 0 0 0
|
| 86 |
+
12 32 1 0 0 0
|
| 87 |
+
12 33 1 0 0 0
|
| 88 |
+
13 34 1 0 0 0
|
| 89 |
+
15 35 1 0 0 0
|
| 90 |
+
15 36 1 0 0 0
|
| 91 |
+
15 37 1 0 0 0
|
| 92 |
+
19 38 1 0 0 0
|
| 93 |
+
20 39 1 0 0 0
|
| 94 |
+
22 40 1 0 0 0
|
| 95 |
+
23 41 1 0 0 0
|
| 96 |
+
23 42 1 0 0 0
|
| 97 |
+
23 43 1 0 0 0
|
| 98 |
+
24 44 1 0 0 0
|
| 99 |
+
24 45 1 0 0 0
|
| 100 |
+
24 46 1 0 0 0
|
| 101 |
+
26 47 1 0 0 0
|
| 102 |
+
27 48 1 0 0 0
|
| 103 |
+
M END
|
| 104 |
+
$$$$
|
1n46/1n46_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n46/1n46_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2k/1o2k_ligand.mol2
ADDED
|
@@ -0,0 +1,108 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o2k_ligand
|
| 7 |
+
45 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.5180 -3.0730 26.1580 C.ar 1 656 0.0108
|
| 14 |
+
2 C2 44.8650 -1.7100 26.2080 C.ar 1 656 -0.0697
|
| 15 |
+
3 C3 44.8360 -0.9990 27.4010 C.ar 1 656 -0.0401
|
| 16 |
+
4 C4 44.4600 -1.6630 28.5280 C.ar 1 656 0.0805
|
| 17 |
+
5 C5 44.1210 -2.9600 28.5480 C.ar 1 656 0.0293
|
| 18 |
+
6 C6 44.1370 -3.7100 27.3730 C.ar 1 656 -0.0569
|
| 19 |
+
7 C7 44.5550 -3.7540 24.9100 C.cat 1 656 0.2290
|
| 20 |
+
8 N1 44.3240 -5.0440 24.8420 N.pl3 1 656 -0.2732
|
| 21 |
+
9 N2 44.8120 -3.0870 23.8100 N.pl3 1 656 -0.2732
|
| 22 |
+
10 N3 44.3480 -1.2540 29.7330 N.pl3 1 656 -0.2513
|
| 23 |
+
11 N4 43.7970 -3.3830 29.7540 N.2 1 656 -0.3109
|
| 24 |
+
12 C8 43.9590 -2.2640 30.4520 C.2 1 656 0.1334
|
| 25 |
+
13 C1' 43.7580 -2.1470 31.8270 C.ar 1 656 0.0569
|
| 26 |
+
14 C2' 43.3570 -3.2480 32.5640 C.ar 1 656 -0.0627
|
| 27 |
+
15 C3' 43.1810 -3.1470 33.9330 C.ar 1 656 -0.0761
|
| 28 |
+
16 C4' 43.4040 -1.9520 34.5810 C.ar 1 656 -0.0368
|
| 29 |
+
17 C5' 43.8050 -0.8440 33.8640 C.ar 1 656 0.1262
|
| 30 |
+
18 C6' 43.9770 -0.9380 32.4870 C.ar 1 656 0.1382
|
| 31 |
+
19 O6' 44.3500 0.1970 31.7890 O.3 1 656 -0.3301
|
| 32 |
+
20 O5' 44.0840 0.3560 34.5000 O.3 1 656 -0.3204
|
| 33 |
+
21 C10 43.7120 0.7010 35.8270 C.3 1 656 0.0702
|
| 34 |
+
22 C20 44.1390 2.1850 36.1070 C.3 1 656 -0.0193
|
| 35 |
+
23 C30 42.8870 2.9810 36.5420 C.3 1 656 -0.0602
|
| 36 |
+
24 C40 45.0470 2.2250 37.3350 C.3 1 656 -0.0602
|
| 37 |
+
25 H1 45.1612 -1.2042 25.2961 H 1 656 0.0541
|
| 38 |
+
26 H2 45.1042 0.0508 27.4333 H 1 656 0.0544
|
| 39 |
+
27 H3 43.8643 -4.7591 27.3842 H 1 656 0.0547
|
| 40 |
+
28 H4 44.3538 -5.5253 23.9318 H 1 656 0.3180
|
| 41 |
+
29 H5 44.1128 -5.5753 25.6988 H 1 656 0.3180
|
| 42 |
+
30 H6 44.9947 -2.0742 23.8526 H 1 656 0.3180
|
| 43 |
+
31 H7 44.8311 -3.5761 22.9037 H 1 656 0.3180
|
| 44 |
+
32 H8 44.5322 -0.2991 30.0723 H 1 656 0.2296
|
| 45 |
+
33 H9 43.1799 -4.1945 32.0661 H 1 656 0.0540
|
| 46 |
+
34 H10 42.8651 -4.0152 34.5000 H 1 656 0.0511
|
| 47 |
+
35 H11 43.2644 -1.8825 35.6537 H 1 656 0.0544
|
| 48 |
+
36 H12 44.4300 -0.0123 30.8658 H 1 656 0.2481
|
| 49 |
+
37 H13 44.2178 0.0312 36.5380 H 1 656 0.0611
|
| 50 |
+
38 H14 42.6225 0.6026 35.9422 H 1 656 0.0611
|
| 51 |
+
39 H15 44.6237 2.6283 35.2246 H 1 656 0.0321
|
| 52 |
+
40 H16 43.1680 4.0254 36.7428 H 1 656 0.0233
|
| 53 |
+
41 H17 42.4661 2.5327 37.4541 H 1 656 0.0233
|
| 54 |
+
42 H18 42.1362 2.9513 35.7386 H 1 656 0.0233
|
| 55 |
+
43 H19 45.9769 1.6776 37.1214 H 1 656 0.0233
|
| 56 |
+
44 H20 44.5328 1.7558 38.1867 H 1 656 0.0233
|
| 57 |
+
45 H21 45.2852 3.2703 37.5810 H 1 656 0.0233
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 1 2 ar
|
| 60 |
+
2 1 6 ar
|
| 61 |
+
3 1 7 1
|
| 62 |
+
4 2 3 ar
|
| 63 |
+
5 2 25 1
|
| 64 |
+
6 3 4 ar
|
| 65 |
+
7 3 26 1
|
| 66 |
+
8 4 5 ar
|
| 67 |
+
9 4 10 1
|
| 68 |
+
10 5 6 ar
|
| 69 |
+
11 5 11 1
|
| 70 |
+
12 6 27 1
|
| 71 |
+
13 7 8 ar
|
| 72 |
+
14 7 9 ar
|
| 73 |
+
15 8 28 1
|
| 74 |
+
16 8 29 1
|
| 75 |
+
17 9 30 1
|
| 76 |
+
18 9 31 1
|
| 77 |
+
19 10 12 1
|
| 78 |
+
20 10 32 1
|
| 79 |
+
21 11 12 2
|
| 80 |
+
22 12 13 1
|
| 81 |
+
23 13 14 ar
|
| 82 |
+
24 13 18 ar
|
| 83 |
+
25 14 15 ar
|
| 84 |
+
26 14 33 1
|
| 85 |
+
27 15 16 ar
|
| 86 |
+
28 15 34 1
|
| 87 |
+
29 16 17 ar
|
| 88 |
+
30 16 35 1
|
| 89 |
+
31 17 18 ar
|
| 90 |
+
32 17 20 1
|
| 91 |
+
33 18 19 1
|
| 92 |
+
34 20 21 1
|
| 93 |
+
35 21 22 1
|
| 94 |
+
36 19 36 1
|
| 95 |
+
37 21 37 1
|
| 96 |
+
38 22 23 1
|
| 97 |
+
39 22 24 1
|
| 98 |
+
40 21 38 1
|
| 99 |
+
41 22 39 1
|
| 100 |
+
42 23 40 1
|
| 101 |
+
43 23 41 1
|
| 102 |
+
44 23 42 1
|
| 103 |
+
45 24 43 1
|
| 104 |
+
46 24 44 1
|
| 105 |
+
47 24 45 1
|
| 106 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 107 |
+
1 656 1
|
| 108 |
+
|
1o2k/1o2k_ligand.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o2k_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
43 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.5180 -3.0730 26.1580 C 0 0 0 0 0
|
| 6 |
+
44.8650 -1.7100 26.2080 C 0 0 0 0 0
|
| 7 |
+
44.8360 -0.9990 27.4010 C 0 0 0 0 0
|
| 8 |
+
44.4600 -1.6630 28.5280 C 0 0 0 0 0
|
| 9 |
+
44.1210 -2.9600 28.5480 C 0 0 0 0 0
|
| 10 |
+
44.1370 -3.7100 27.3730 C 0 0 0 0 0
|
| 11 |
+
44.5550 -3.7540 24.9100 C 0 0 0 0 0
|
| 12 |
+
44.3240 -5.0440 24.8420 N 0 0 0 0 0
|
| 13 |
+
44.8120 -3.0870 23.8100 N 0 0 0 0 0
|
| 14 |
+
44.3480 -1.2540 29.7330 N 0 0 0 0 0
|
| 15 |
+
43.7970 -3.3830 29.7540 N 0 0 0 0 0
|
| 16 |
+
43.9590 -2.2640 30.4520 C 0 0 0 0 0
|
| 17 |
+
43.7580 -2.1470 31.8270 C 0 0 0 0 0
|
| 18 |
+
43.3570 -3.2480 32.5640 C 0 0 0 0 0
|
| 19 |
+
43.1810 -3.1470 33.9330 C 0 0 0 0 0
|
| 20 |
+
43.4040 -1.9520 34.5810 C 0 0 0 0 0
|
| 21 |
+
43.8050 -0.8440 33.8640 C 0 0 0 0 0
|
| 22 |
+
43.9770 -0.9380 32.4870 C 0 0 0 0 0
|
| 23 |
+
44.3500 0.1970 31.7890 O 0 0 0 0 0
|
| 24 |
+
44.0840 0.3560 34.5000 O 0 0 0 0 0
|
| 25 |
+
43.7120 0.7010 35.8270 C 0 0 0 0 0
|
| 26 |
+
44.1390 2.1850 36.1070 C 0 0 0 0 0
|
| 27 |
+
42.8870 2.9810 36.5420 C 0 0 0 0 0
|
| 28 |
+
45.0470 2.2250 37.3350 C 0 0 0 0 0
|
| 29 |
+
45.1628 -1.2014 25.2911 H 0 0 0 0 0
|
| 30 |
+
45.1057 0.0566 27.4335 H 0 0 0 0 0
|
| 31 |
+
43.8628 -4.7649 27.3842 H 0 0 0 0 0
|
| 32 |
+
44.3452 -5.5190 23.9396 H 0 0 0 0 0
|
| 33 |
+
44.1232 -5.5716 25.6915 H 0 0 0 0 0
|
| 34 |
+
44.8309 -3.5713 22.9125 H 0 0 0 0 0
|
| 35 |
+
43.1789 -4.1997 32.0634 H 0 0 0 0 0
|
| 36 |
+
42.8634 -4.0200 34.5031 H 0 0 0 0 0
|
| 37 |
+
43.2637 -1.8821 35.6597 H 0 0 0 0 0
|
| 38 |
+
44.4553 0.9282 32.4021 H 0 0 0 0 0
|
| 39 |
+
44.2090 0.0358 36.5331 H 0 0 0 0 0
|
| 40 |
+
42.6331 0.6002 35.9446 H 0 0 0 0 0
|
| 41 |
+
44.6194 2.5837 35.2135 H 0 0 0 0 0
|
| 42 |
+
42.1438 2.9508 35.7452 H 0 0 0 0 0
|
| 43 |
+
42.4709 2.5358 37.4457 H 0 0 0 0 0
|
| 44 |
+
43.1667 4.0156 36.7407 H 0 0 0 0 0
|
| 45 |
+
44.5083 1.8305 38.1966 H 0 0 0 0 0
|
| 46 |
+
45.9332 1.6180 37.1499 H 0 0 0 0 0
|
| 47 |
+
45.3450 3.2549 37.5316 H 0 0 0 0 0
|
| 48 |
+
1 2 4 0 0 0
|
| 49 |
+
1 6 4 0 0 0
|
| 50 |
+
1 7 1 0 0 0
|
| 51 |
+
2 3 4 0 0 0
|
| 52 |
+
3 4 4 0 0 0
|
| 53 |
+
4 5 4 0 0 0
|
| 54 |
+
4 10 4 0 0 0
|
| 55 |
+
5 6 4 0 0 0
|
| 56 |
+
5 11 4 0 0 0
|
| 57 |
+
7 8 1 0 0 0
|
| 58 |
+
7 9 2 0 0 0
|
| 59 |
+
10 12 4 0 0 0
|
| 60 |
+
11 12 4 0 0 0
|
| 61 |
+
12 13 1 0 0 0
|
| 62 |
+
13 14 4 0 0 0
|
| 63 |
+
13 18 4 0 0 0
|
| 64 |
+
14 15 4 0 0 0
|
| 65 |
+
15 16 4 0 0 0
|
| 66 |
+
16 17 4 0 0 0
|
| 67 |
+
17 18 4 0 0 0
|
| 68 |
+
17 20 1 0 0 0
|
| 69 |
+
18 19 1 0 0 0
|
| 70 |
+
20 21 1 0 0 0
|
| 71 |
+
21 22 1 0 0 0
|
| 72 |
+
22 23 1 0 0 0
|
| 73 |
+
22 24 1 0 0 0
|
| 74 |
+
2 25 1 0 0 0
|
| 75 |
+
3 26 1 0 0 0
|
| 76 |
+
6 27 1 0 0 0
|
| 77 |
+
8 28 1 0 0 0
|
| 78 |
+
8 29 1 0 0 0
|
| 79 |
+
9 30 1 0 0 0
|
| 80 |
+
14 31 1 0 0 0
|
| 81 |
+
15 32 1 0 0 0
|
| 82 |
+
16 33 1 0 0 0
|
| 83 |
+
19 34 1 0 0 0
|
| 84 |
+
21 35 1 0 0 0
|
| 85 |
+
21 36 1 0 0 0
|
| 86 |
+
22 37 1 0 0 0
|
| 87 |
+
23 38 1 0 0 0
|
| 88 |
+
23 39 1 0 0 0
|
| 89 |
+
23 40 1 0 0 0
|
| 90 |
+
24 41 1 0 0 0
|
| 91 |
+
24 42 1 0 0 0
|
| 92 |
+
24 43 1 0 0 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
1o2k/1o2k_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o2k/1o2k_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o36/1o36_ligand.mol2
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o36_ligand
|
| 7 |
+
54 57 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.3040 -3.0640 26.2710 C.ar 1 607 0.0565
|
| 14 |
+
2 C2 44.6840 -1.6960 26.2610 C.ar 1 607 -0.0263
|
| 15 |
+
3 C3 44.6520 -0.8960 27.4160 C.ar 1 607 0.0065
|
| 16 |
+
4 C4 44.2350 -1.5020 28.5660 C.ar 1 607 0.1455
|
| 17 |
+
5 C5 43.8740 -2.7760 28.6260 C.ar 1 607 0.1456
|
| 18 |
+
6 C6 43.8850 -3.6050 27.5140 C.ar 1 607 0.0030
|
| 19 |
+
7 C7 44.3500 -3.8360 25.0790 C.cat 1 607 0.2402
|
| 20 |
+
8 N1 44.1780 -5.1400 25.0960 N.pl3 1 607 -0.2722
|
| 21 |
+
9 N2 44.5680 -3.2230 23.9400 N.pl3 1 607 -0.2722
|
| 22 |
+
10 N3 44.1090 -1.0350 29.7590 N.pl3 1 607 -0.1993
|
| 23 |
+
11 N4 43.5120 -3.1480 29.8460 N.2 1 607 -0.1647
|
| 24 |
+
12 C8 43.6840 -2.0190 30.4880 C.2 1 607 0.2660
|
| 25 |
+
13 C1' 43.4220 -1.9020 31.8690 C.ar 1 607 0.2101
|
| 26 |
+
14 C2' 43.1040 -3.0060 32.6710 C.ar 1 607 0.0418
|
| 27 |
+
15 C3' 42.8430 -2.8800 34.0280 C.ar 1 607 0.0529
|
| 28 |
+
16 C31' 42.4670 -4.1250 34.8700 C.3 1 607 0.0896
|
| 29 |
+
17 C32' 40.9580 -4.2980 34.6420 C.2 1 607 0.0649
|
| 30 |
+
18 O33' 40.5990 -5.1040 33.8060 O.co2 1 607 -0.5630
|
| 31 |
+
19 O34' 40.2030 -3.6120 35.3000 O.co2 1 607 -0.5630
|
| 32 |
+
20 C42' 42.7830 -3.9810 36.4330 C.3 1 607 0.0347
|
| 33 |
+
21 C43' 43.4210 -5.2510 37.1090 C.2 1 607 0.0406
|
| 34 |
+
22 O44' 43.2000 -6.3530 36.6280 O.co2 1 607 -0.5686
|
| 35 |
+
23 O45' 44.1200 -5.0800 38.1090 O.co2 1 607 -0.5686
|
| 36 |
+
24 C4' 42.9110 -1.6360 34.5890 C.ar 1 607 0.0372
|
| 37 |
+
25 C5' 43.2220 -0.4960 33.8670 C.ar 1 607 0.1411
|
| 38 |
+
26 C6' 43.4750 -0.6550 32.5080 C.ar 1 607 0.2784
|
| 39 |
+
27 O6' 43.7800 0.4470 31.7460 O.3 1 607 -0.2137
|
| 40 |
+
28 C1'' 43.2790 0.7330 34.5440 C.ar 1 607 0.0561
|
| 41 |
+
29 C2'' 44.4740 1.4400 34.7030 C.ar 1 607 0.1039
|
| 42 |
+
30 C3'' 44.5570 2.6350 35.4040 C.ar 1 607 -0.0185
|
| 43 |
+
31 C4'' 43.4290 3.1780 35.9740 C.ar 1 607 -0.0450
|
| 44 |
+
32 C5'' 42.2160 2.5230 35.8410 C.ar 1 607 -0.0468
|
| 45 |
+
33 C6'' 42.1430 1.3170 35.1350 C.ar 1 607 -0.0337
|
| 46 |
+
34 N2'' 45.6280 1.0830 34.2030 N.2 1 607 -0.2118
|
| 47 |
+
35 HN2A 46.3250 1.7830 34.2150 O.2 1 607 -0.4875
|
| 48 |
+
36 HN2B 45.5620 0.5610 33.3770 O.2 1 607 -0.4875
|
| 49 |
+
37 H1 45.0110 -1.2521 25.3277 H 1 607 0.0909
|
| 50 |
+
38 H2 44.9433 0.1479 27.3948 H 1 607 0.0678
|
| 51 |
+
39 H3 43.5805 -4.6424 27.5928 H 1 607 0.0852
|
| 52 |
+
40 H4 44.2162 -5.6760 24.2173 H 1 607 0.3180
|
| 53 |
+
41 H5 44.0051 -5.6251 25.9880 H 1 607 0.3180
|
| 54 |
+
42 H6 44.7032 -2.2021 23.9222 H 1 607 0.3180
|
| 55 |
+
43 H7 44.6040 -3.7626 23.0634 H 1 607 0.3180
|
| 56 |
+
44 H8 44.3061 -0.0735 30.0713 H 1 607 0.2415
|
| 57 |
+
45 H9 43.0605 -3.9895 32.2171 H 1 607 0.0786
|
| 58 |
+
46 H10 43.0112 -5.0016 34.4886 H 1 607 0.0816
|
| 59 |
+
47 H11 41.8390 -3.7579 36.9516 H 1 607 0.0496
|
| 60 |
+
48 H12 43.4803 -3.1403 36.5629 H 1 607 0.0496
|
| 61 |
+
49 H13 42.7120 -1.5367 35.6499 H 1 607 0.1005
|
| 62 |
+
50 H14 44.5664 0.8577 32.0857 H 1 607 0.3288
|
| 63 |
+
51 H15 45.5109 3.1405 35.5023 H 1 607 0.0719
|
| 64 |
+
52 H16 43.4890 4.1109 36.5228 H 1 607 0.0708
|
| 65 |
+
53 H17 41.3216 2.9453 36.2846 H 1 607 0.0687
|
| 66 |
+
54 H18 41.1849 0.8188 35.0407 H 1 607 0.0699
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 1 2 ar
|
| 69 |
+
2 1 6 ar
|
| 70 |
+
3 1 7 1
|
| 71 |
+
4 2 3 ar
|
| 72 |
+
5 3 4 ar
|
| 73 |
+
6 4 5 ar
|
| 74 |
+
7 4 10 1
|
| 75 |
+
8 5 6 ar
|
| 76 |
+
9 5 11 1
|
| 77 |
+
10 7 8 ar
|
| 78 |
+
11 7 9 ar
|
| 79 |
+
12 10 12 1
|
| 80 |
+
13 11 12 2
|
| 81 |
+
14 12 13 1
|
| 82 |
+
15 13 14 ar
|
| 83 |
+
16 13 26 ar
|
| 84 |
+
17 14 15 ar
|
| 85 |
+
18 15 16 1
|
| 86 |
+
19 15 24 ar
|
| 87 |
+
20 16 17 1
|
| 88 |
+
21 16 20 1
|
| 89 |
+
22 17 18 ar
|
| 90 |
+
23 17 19 ar
|
| 91 |
+
24 20 21 1
|
| 92 |
+
25 21 22 ar
|
| 93 |
+
26 21 23 ar
|
| 94 |
+
27 24 25 ar
|
| 95 |
+
28 25 26 ar
|
| 96 |
+
29 25 28 1
|
| 97 |
+
30 26 27 1
|
| 98 |
+
31 28 29 ar
|
| 99 |
+
32 28 33 ar
|
| 100 |
+
33 29 30 ar
|
| 101 |
+
34 29 34 1
|
| 102 |
+
35 30 31 ar
|
| 103 |
+
36 31 32 ar
|
| 104 |
+
37 32 33 ar
|
| 105 |
+
38 34 35 2
|
| 106 |
+
39 34 36 2
|
| 107 |
+
40 2 37 1
|
| 108 |
+
41 3 38 1
|
| 109 |
+
42 6 39 1
|
| 110 |
+
43 8 40 1
|
| 111 |
+
44 8 41 1
|
| 112 |
+
45 9 42 1
|
| 113 |
+
46 9 43 1
|
| 114 |
+
47 10 44 1
|
| 115 |
+
48 14 45 1
|
| 116 |
+
49 16 46 1
|
| 117 |
+
50 20 47 1
|
| 118 |
+
51 20 48 1
|
| 119 |
+
52 24 49 1
|
| 120 |
+
53 27 50 1
|
| 121 |
+
54 30 51 1
|
| 122 |
+
55 31 52 1
|
| 123 |
+
56 32 53 1
|
| 124 |
+
57 33 54 1
|
| 125 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 126 |
+
1 607 1
|
| 127 |
+
|
1o36/1o36_ligand.sdf
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o36_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.3040 -3.0640 26.2710 C 0 0 0 0 0
|
| 6 |
+
44.6840 -1.6960 26.2610 C 0 0 0 0 0
|
| 7 |
+
44.6520 -0.8960 27.4160 C 0 0 0 0 0
|
| 8 |
+
44.2350 -1.5020 28.5660 C 0 0 0 0 0
|
| 9 |
+
43.8740 -2.7760 28.6260 C 0 0 0 0 0
|
| 10 |
+
43.8850 -3.6050 27.5140 C 0 0 0 0 0
|
| 11 |
+
44.3500 -3.8360 25.0790 C 0 0 0 0 0
|
| 12 |
+
44.1780 -5.1400 25.0960 N 0 0 0 0 0
|
| 13 |
+
44.5680 -3.2230 23.9400 N 0 0 0 0 0
|
| 14 |
+
44.1090 -1.0350 29.7590 N 0 0 0 0 0
|
| 15 |
+
43.5120 -3.1480 29.8460 N 0 0 0 0 0
|
| 16 |
+
43.6840 -2.0190 30.4880 C 0 0 0 0 0
|
| 17 |
+
43.4220 -1.9020 31.8690 C 0 0 0 0 0
|
| 18 |
+
43.1040 -3.0060 32.6710 C 0 0 0 0 0
|
| 19 |
+
42.8430 -2.8800 34.0280 C 0 0 0 0 0
|
| 20 |
+
42.4670 -4.1250 34.8700 C 0 0 0 0 0
|
| 21 |
+
40.9580 -4.2980 34.6420 C 0 0 0 0 0
|
| 22 |
+
40.5990 -5.1040 33.8060 O 0 0 0 0 0
|
| 23 |
+
40.2030 -3.6120 35.3000 O 0 0 0 0 0
|
| 24 |
+
42.7830 -3.9810 36.4330 C 0 0 0 0 0
|
| 25 |
+
43.4210 -5.2510 37.1090 C 0 0 0 0 0
|
| 26 |
+
43.2000 -6.3530 36.6280 O 0 0 0 0 0
|
| 27 |
+
44.1200 -5.0800 38.1090 O 0 0 0 0 0
|
| 28 |
+
42.9110 -1.6360 34.5890 C 0 0 0 0 0
|
| 29 |
+
43.2220 -0.4960 33.8670 C 0 0 0 0 0
|
| 30 |
+
43.4750 -0.6550 32.5080 C 0 0 0 0 0
|
| 31 |
+
43.7800 0.4470 31.7460 O 0 0 0 0 0
|
| 32 |
+
43.2790 0.7330 34.5440 C 0 0 0 0 0
|
| 33 |
+
44.4740 1.4400 34.7030 C 0 0 0 0 0
|
| 34 |
+
44.5570 2.6350 35.4040 C 0 0 0 0 0
|
| 35 |
+
43.4290 3.1780 35.9740 C 0 0 0 0 0
|
| 36 |
+
42.2160 2.5230 35.8410 C 0 0 0 0 0
|
| 37 |
+
42.1430 1.3170 35.1350 C 0 0 0 0 0
|
| 38 |
+
45.6280 1.0830 34.2030 N 0 0 0 0 0
|
| 39 |
+
46.3250 1.7830 34.2150 O 0 0 0 0 0
|
| 40 |
+
45.5620 0.5610 33.3770 O 0 0 0 0 0
|
| 41 |
+
45.0128 -1.2496 25.3225 H 0 0 0 0 0
|
| 42 |
+
44.9449 0.1537 27.3947 H 0 0 0 0 0
|
| 43 |
+
43.5788 -4.6481 27.5932 H 0 0 0 0 0
|
| 44 |
+
44.2144 -5.6706 24.2256 H 0 0 0 0 0
|
| 45 |
+
44.0082 -5.6205 25.9795 H 0 0 0 0 0
|
| 46 |
+
44.6036 -3.7574 23.0719 H 0 0 0 0 0
|
| 47 |
+
43.0603 -3.9949 32.2146 H 0 0 0 0 0
|
| 48 |
+
43.0628 -4.9827 34.5578 H 0 0 0 0 0
|
| 49 |
+
41.3693 -5.5251 33.4176 H 0 0 0 0 0
|
| 50 |
+
41.8284 -3.8087 36.9302 H 0 0 0 0 0
|
| 51 |
+
43.5109 -3.1756 36.5317 H 0 0 0 0 0
|
| 52 |
+
44.1607 -4.1428 38.3131 H 0 0 0 0 0
|
| 53 |
+
42.7109 -1.5362 35.6558 H 0 0 0 0 0
|
| 54 |
+
43.7828 1.2289 32.3029 H 0 0 0 0 0
|
| 55 |
+
45.5162 3.1433 35.5029 H 0 0 0 0 0
|
| 56 |
+
43.4893 4.1161 36.5258 H 0 0 0 0 0
|
| 57 |
+
41.3166 2.9476 36.2870 H 0 0 0 0 0
|
| 58 |
+
41.1796 0.8160 35.0402 H 0 0 0 0 0
|
| 59 |
+
1 2 4 0 0 0
|
| 60 |
+
1 6 4 0 0 0
|
| 61 |
+
1 7 1 0 0 0
|
| 62 |
+
2 3 4 0 0 0
|
| 63 |
+
3 4 4 0 0 0
|
| 64 |
+
4 5 4 0 0 0
|
| 65 |
+
4 10 4 0 0 0
|
| 66 |
+
5 6 4 0 0 0
|
| 67 |
+
5 11 4 0 0 0
|
| 68 |
+
7 8 1 0 0 0
|
| 69 |
+
7 9 2 0 0 0
|
| 70 |
+
10 12 4 0 0 0
|
| 71 |
+
11 12 4 0 0 0
|
| 72 |
+
12 13 1 0 0 0
|
| 73 |
+
13 14 4 0 0 0
|
| 74 |
+
13 26 4 0 0 0
|
| 75 |
+
14 15 4 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
15 24 4 0 0 0
|
| 78 |
+
16 17 1 0 0 0
|
| 79 |
+
16 20 1 0 0 0
|
| 80 |
+
17 18 1 0 0 0
|
| 81 |
+
17 19 2 0 0 0
|
| 82 |
+
20 21 1 0 0 0
|
| 83 |
+
21 22 2 0 0 0
|
| 84 |
+
21 23 1 0 0 0
|
| 85 |
+
24 25 4 0 0 0
|
| 86 |
+
25 26 4 0 0 0
|
| 87 |
+
25 28 1 0 0 0
|
| 88 |
+
26 27 1 0 0 0
|
| 89 |
+
28 29 4 0 0 0
|
| 90 |
+
28 33 4 0 0 0
|
| 91 |
+
29 30 4 0 0 0
|
| 92 |
+
29 34 1 0 0 0
|
| 93 |
+
30 31 4 0 0 0
|
| 94 |
+
31 32 4 0 0 0
|
| 95 |
+
32 33 4 0 0 0
|
| 96 |
+
34 35 2 0 0 0
|
| 97 |
+
34 36 2 0 0 0
|
| 98 |
+
2 37 1 0 0 0
|
| 99 |
+
3 38 1 0 0 0
|
| 100 |
+
6 39 1 0 0 0
|
| 101 |
+
8 40 1 0 0 0
|
| 102 |
+
8 41 1 0 0 0
|
| 103 |
+
9 42 1 0 0 0
|
| 104 |
+
14 43 1 0 0 0
|
| 105 |
+
16 44 1 0 0 0
|
| 106 |
+
18 45 1 0 0 0
|
| 107 |
+
20 46 1 0 0 0
|
| 108 |
+
20 47 1 0 0 0
|
| 109 |
+
23 48 1 0 0 0
|
| 110 |
+
24 49 1 0 0 0
|
| 111 |
+
27 50 1 0 0 0
|
| 112 |
+
30 51 1 0 0 0
|
| 113 |
+
31 52 1 0 0 0
|
| 114 |
+
32 53 1 0 0 0
|
| 115 |
+
33 54 1 0 0 0
|
| 116 |
+
M END
|
| 117 |
+
$$$$
|
1o36/1o36_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o36/1o36_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yds/1yds_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yds/1yds_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yvz/1yvz_ligand.mol2
ADDED
|
@@ -0,0 +1,106 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1yvz_ligand
|
| 7 |
+
44 46 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 28.1040 61.9480 6.2000 N.am 1 JPC -0.2257
|
| 14 |
+
2 C2 28.5780 63.4150 6.2070 C.3 1 JPC 0.0575
|
| 15 |
+
3 C3 27.5960 64.3760 5.4850 C.3 1 JPC -0.0374
|
| 16 |
+
4 C4 29.9970 63.6320 5.5630 C.3 1 JPC -0.0374
|
| 17 |
+
5 C5 27.1530 61.6390 7.2440 C.2 1 JPC 0.2316
|
| 18 |
+
6 O6 26.7550 62.4620 8.0690 O.2 1 JPC -0.3747
|
| 19 |
+
7 C7 26.5570 60.2320 7.4010 C.ar 1 JPC 0.0691
|
| 20 |
+
8 C8 27.0630 59.4210 8.4760 C.ar 1 JPC -0.0409
|
| 21 |
+
9 C9 26.5680 58.0920 8.6890 C.ar 1 JPC -0.0423
|
| 22 |
+
10 C10 25.5550 57.5590 7.8230 C.ar 1 JPC 0.0454
|
| 23 |
+
11 C11 25.0290 58.3560 6.7370 C.ar 1 JPC -0.0284
|
| 24 |
+
12 C12 25.5110 59.6950 6.5090 C.ar 1 JPC 0.0613
|
| 25 |
+
13 CL13 24.9750 55.9800 8.0800 Cl 1 JPC -0.0667
|
| 26 |
+
14 CL14 24.8250 60.6100 5.1730 Cl 1 JPC -0.0648
|
| 27 |
+
15 C15 28.5820 60.9860 5.2270 C.2 1 JPC 0.0690
|
| 28 |
+
16 C16 29.5650 59.9880 5.3370 C.2 1 JPC 0.0688
|
| 29 |
+
17 S17 29.8030 59.0740 3.9120 S.3 1 JPC -0.0495
|
| 30 |
+
18 C18 28.6120 59.9420 3.0480 C.2 1 JPC 0.0346
|
| 31 |
+
19 C19 28.0770 60.9030 3.8850 C.2 1 JPC -0.0314
|
| 32 |
+
20 C20 30.3780 59.6860 6.5550 C.2 1 JPC 0.0492
|
| 33 |
+
21 O21 31.2080 58.7760 6.4830 O.co2 1 JPC -0.5724
|
| 34 |
+
22 O22 30.1540 60.3840 7.5640 O.co2 1 JPC -0.5724
|
| 35 |
+
23 C23 28.2350 59.6870 1.6280 C.ar 1 JPC -0.0083
|
| 36 |
+
24 C24 29.1420 58.9840 0.7280 C.ar 1 JPC -0.0541
|
| 37 |
+
25 C25 28.7870 58.7370 -0.6440 C.ar 1 JPC -0.0621
|
| 38 |
+
26 C26 27.5160 59.1870 -1.1490 C.ar 1 JPC -0.0626
|
| 39 |
+
27 C27 26.6010 59.8820 -0.2840 C.ar 1 JPC -0.0621
|
| 40 |
+
28 C28 26.9510 60.1310 1.0840 C.ar 1 JPC -0.0541
|
| 41 |
+
29 H1 28.6378 63.7211 7.2618 H 1 JPC 0.0610
|
| 42 |
+
30 H2 27.9907 65.4019 5.5255 H 1 JPC 0.0256
|
| 43 |
+
31 H3 26.6157 64.3405 5.9827 H 1 JPC 0.0256
|
| 44 |
+
32 H4 27.4857 64.0668 4.4352 H 1 JPC 0.0256
|
| 45 |
+
33 H5 30.2603 64.6991 5.6071 H 1 JPC 0.0256
|
| 46 |
+
34 H6 29.9779 63.3021 4.5138 H 1 JPC 0.0256
|
| 47 |
+
35 H7 30.7449 63.0466 6.1179 H 1 JPC 0.0256
|
| 48 |
+
36 H8 27.8277 59.8193 9.1330 H 1 JPC 0.0668
|
| 49 |
+
37 H9 26.9581 57.4911 9.5025 H 1 JPC 0.0635
|
| 50 |
+
38 H10 24.2651 57.9425 6.0884 H 1 JPC 0.0640
|
| 51 |
+
39 H11 27.2957 61.5773 3.5373 H 1 JPC 0.0444
|
| 52 |
+
40 H12 30.1010 58.6414 1.0996 H 1 JPC 0.0617
|
| 53 |
+
41 H13 29.4755 58.2128 -1.2968 H 1 JPC 0.0615
|
| 54 |
+
42 H14 27.2483 59.0017 -2.1829 H 1 JPC 0.0610
|
| 55 |
+
43 H15 25.6444 60.2184 -0.6672 H 1 JPC 0.0615
|
| 56 |
+
44 H16 26.2532 60.6567 1.7257 H 1 JPC 0.0617
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 1
|
| 59 |
+
2 1 5 am
|
| 60 |
+
3 1 15 1
|
| 61 |
+
4 2 3 1
|
| 62 |
+
5 2 4 1
|
| 63 |
+
6 5 6 2
|
| 64 |
+
7 5 7 1
|
| 65 |
+
8 7 8 ar
|
| 66 |
+
9 7 12 ar
|
| 67 |
+
10 8 9 ar
|
| 68 |
+
11 9 10 ar
|
| 69 |
+
12 10 11 ar
|
| 70 |
+
13 10 13 1
|
| 71 |
+
14 11 12 ar
|
| 72 |
+
15 12 14 1
|
| 73 |
+
16 15 16 2
|
| 74 |
+
17 15 19 1
|
| 75 |
+
18 16 17 1
|
| 76 |
+
19 16 20 1
|
| 77 |
+
20 17 18 1
|
| 78 |
+
21 18 19 2
|
| 79 |
+
22 18 23 1
|
| 80 |
+
23 20 21 ar
|
| 81 |
+
24 20 22 ar
|
| 82 |
+
25 23 24 ar
|
| 83 |
+
26 23 28 ar
|
| 84 |
+
27 24 25 ar
|
| 85 |
+
28 25 26 ar
|
| 86 |
+
29 26 27 ar
|
| 87 |
+
30 27 28 ar
|
| 88 |
+
31 2 29 1
|
| 89 |
+
32 3 30 1
|
| 90 |
+
33 3 31 1
|
| 91 |
+
34 3 32 1
|
| 92 |
+
35 4 33 1
|
| 93 |
+
36 4 34 1
|
| 94 |
+
37 4 35 1
|
| 95 |
+
38 8 36 1
|
| 96 |
+
39 9 37 1
|
| 97 |
+
40 11 38 1
|
| 98 |
+
41 19 39 1
|
| 99 |
+
42 24 40 1
|
| 100 |
+
43 25 41 1
|
| 101 |
+
44 26 42 1
|
| 102 |
+
45 27 43 1
|
| 103 |
+
46 28 44 1
|
| 104 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 105 |
+
1 JPC 1
|
| 106 |
+
|
1yvz/1yvz_ligand.sdf
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1yvz_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
28.1040 61.9480 6.2000 N 0 0 0 0 0
|
| 6 |
+
28.5780 63.4150 6.2070 C 0 0 0 0 0
|
| 7 |
+
27.5960 64.3760 5.4850 C 0 0 0 0 0
|
| 8 |
+
29.9970 63.6320 5.5630 C 0 0 0 0 0
|
| 9 |
+
27.1530 61.6390 7.2440 C 0 0 0 0 0
|
| 10 |
+
26.7550 62.4620 8.0690 O 0 0 0 0 0
|
| 11 |
+
26.5570 60.2320 7.4010 C 0 0 0 0 0
|
| 12 |
+
27.0630 59.4210 8.4760 C 0 0 0 0 0
|
| 13 |
+
26.5680 58.0920 8.6890 C 0 0 0 0 0
|
| 14 |
+
25.5550 57.5590 7.8230 C 0 0 0 0 0
|
| 15 |
+
25.0290 58.3560 6.7370 C 0 0 0 0 0
|
| 16 |
+
25.5110 59.6950 6.5090 C 0 0 0 0 0
|
| 17 |
+
24.9750 55.9800 8.0800 Cl 0 0 0 0 0
|
| 18 |
+
24.8250 60.6100 5.1730 Cl 0 0 0 0 0
|
| 19 |
+
28.5820 60.9860 5.2270 C 0 0 0 0 0
|
| 20 |
+
29.5650 59.9880 5.3370 C 0 0 0 0 0
|
| 21 |
+
29.8030 59.0740 3.9120 S 0 0 0 0 0
|
| 22 |
+
28.6120 59.9420 3.0480 C 0 0 0 0 0
|
| 23 |
+
28.0770 60.9030 3.8850 C 0 0 0 0 0
|
| 24 |
+
30.3780 59.6860 6.5550 C 0 0 0 0 0
|
| 25 |
+
31.2080 58.7760 6.4830 O 0 0 0 0 0
|
| 26 |
+
30.1540 60.3840 7.5640 O 0 0 0 0 0
|
| 27 |
+
28.2350 59.6870 1.6280 C 0 0 0 0 0
|
| 28 |
+
29.1420 58.9840 0.7280 C 0 0 0 0 0
|
| 29 |
+
28.7870 58.7370 -0.6440 C 0 0 0 0 0
|
| 30 |
+
27.5160 59.1870 -1.1490 C 0 0 0 0 0
|
| 31 |
+
26.6010 59.8820 -0.2840 C 0 0 0 0 0
|
| 32 |
+
26.9510 60.1310 1.0840 C 0 0 0 0 0
|
| 33 |
+
28.6242 63.6503 7.2703 H 0 0 0 0 0
|
| 34 |
+
27.9281 65.4048 5.6242 H 0 0 0 0 0
|
| 35 |
+
27.5754 64.1403 4.4210 H 0 0 0 0 0
|
| 36 |
+
26.5972 64.2554 5.9045 H 0 0 0 0 0
|
| 37 |
+
29.9499 63.4047 4.4980 H 0 0 0 0 0
|
| 38 |
+
30.3026 64.6691 5.7013 H 0 0 0 0 0
|
| 39 |
+
30.7182 62.9720 6.0451 H 0 0 0 0 0
|
| 40 |
+
27.8319 59.8215 9.1366 H 0 0 0 0 0
|
| 41 |
+
26.9603 57.4878 9.5070 H 0 0 0 0 0
|
| 42 |
+
24.2609 57.9402 6.0849 H 0 0 0 0 0
|
| 43 |
+
27.2950 61.5779 3.5369 H 0 0 0 0 0
|
| 44 |
+
29.4644 61.0213 7.3642 H 0 0 0 0 0
|
| 45 |
+
30.1063 58.6395 1.1016 H 0 0 0 0 0
|
| 46 |
+
29.4793 58.2099 -1.3004 H 0 0 0 0 0
|
| 47 |
+
27.2468 59.0006 -2.1887 H 0 0 0 0 0
|
| 48 |
+
25.6391 60.2203 -0.6693 H 0 0 0 0 0
|
| 49 |
+
26.2493 60.6596 1.7293 H 0 0 0 0 0
|
| 50 |
+
1 2 1 0 0 0
|
| 51 |
+
1 5 1 0 0 0
|
| 52 |
+
1 15 1 0 0 0
|
| 53 |
+
2 3 1 0 0 0
|
| 54 |
+
2 4 1 0 0 0
|
| 55 |
+
5 6 2 0 0 0
|
| 56 |
+
5 7 1 0 0 0
|
| 57 |
+
7 8 4 0 0 0
|
| 58 |
+
7 12 4 0 0 0
|
| 59 |
+
8 9 4 0 0 0
|
| 60 |
+
9 10 4 0 0 0
|
| 61 |
+
10 11 4 0 0 0
|
| 62 |
+
10 13 1 0 0 0
|
| 63 |
+
11 12 4 0 0 0
|
| 64 |
+
12 14 1 0 0 0
|
| 65 |
+
15 16 4 0 0 0
|
| 66 |
+
15 19 4 0 0 0
|
| 67 |
+
16 17 4 0 0 0
|
| 68 |
+
16 20 1 0 0 0
|
| 69 |
+
17 18 4 0 0 0
|
| 70 |
+
18 19 4 0 0 0
|
| 71 |
+
18 23 1 0 0 0
|
| 72 |
+
20 21 2 0 0 0
|
| 73 |
+
20 22 1 0 0 0
|
| 74 |
+
23 24 4 0 0 0
|
| 75 |
+
23 28 4 0 0 0
|
| 76 |
+
24 25 4 0 0 0
|
| 77 |
+
25 26 4 0 0 0
|
| 78 |
+
26 27 4 0 0 0
|
| 79 |
+
27 28 4 0 0 0
|
| 80 |
+
2 29 1 0 0 0
|
| 81 |
+
3 30 1 0 0 0
|
| 82 |
+
3 31 1 0 0 0
|
| 83 |
+
3 32 1 0 0 0
|
| 84 |
+
4 33 1 0 0 0
|
| 85 |
+
4 34 1 0 0 0
|
| 86 |
+
4 35 1 0 0 0
|
| 87 |
+
8 36 1 0 0 0
|
| 88 |
+
9 37 1 0 0 0
|
| 89 |
+
11 38 1 0 0 0
|
| 90 |
+
19 39 1 0 0 0
|
| 91 |
+
22 40 1 0 0 0
|
| 92 |
+
24 41 1 0 0 0
|
| 93 |
+
25 42 1 0 0 0
|
| 94 |
+
26 43 1 0 0 0
|
| 95 |
+
27 44 1 0 0 0
|
| 96 |
+
28 45 1 0 0 0
|
| 97 |
+
M END
|
| 98 |
+
$$$$
|
1yvz/1yvz_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yvz/1yvz_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2brp/2brp_ligand.mol2
ADDED
|
@@ -0,0 +1,154 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2brp_ligand
|
| 7 |
+
68 70 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CS1 15.3520 -10.8030 33.6460 C.ar 1 SIE -0.0079
|
| 14 |
+
2 CS2 16.1400 -11.9350 33.9780 C.ar 1 SIE -0.0607
|
| 15 |
+
3 CS3 17.5700 -11.8280 34.2050 C.ar 1 SIE -0.0295
|
| 16 |
+
4 CS4 18.2840 -10.5340 34.1050 C.ar 1 SIE 0.1258
|
| 17 |
+
5 CS5 17.4220 -9.3020 33.7610 C.ar 1 SIE -0.0295
|
| 18 |
+
6 CS6 15.9920 -9.4870 33.5400 C.ar 1 SIE -0.0607
|
| 19 |
+
7 OS7 19.9090 -10.3910 34.3480 O.3 1 SIE -0.1533
|
| 20 |
+
8 SS7 20.4990 -9.1530 34.6280 S.o2 1 SIE 0.1789
|
| 21 |
+
9 OS8 20.1980 -8.0870 33.6950 O.2 1 SIE -0.1228
|
| 22 |
+
10 OS9 20.0830 -8.8480 35.9290 O.2 1 SIE -0.1228
|
| 23 |
+
11 NS0 22.0030 -9.3470 34.6820 N.am 1 SIE -0.2380
|
| 24 |
+
12 NI1 12.8380 -11.9980 33.3800 N.pl3 1 SIE -0.2665
|
| 25 |
+
13 CI2 13.6640 -10.8730 33.3090 C.2 1 SIE 0.0548
|
| 26 |
+
14 CI3 12.9960 -9.7400 32.9910 C.2 1 SIE -0.0628
|
| 27 |
+
15 CI4 10.5000 -9.3730 32.5400 C.ar 1 SIE -0.0788
|
| 28 |
+
16 CI5 9.2780 -10.0140 32.4820 C.ar 1 SIE -0.0442
|
| 29 |
+
17 CI6 9.1470 -11.4080 32.7110 C.ar 1 SIE 0.1116
|
| 30 |
+
18 CI7 10.2700 -12.2240 33.0260 C.ar 1 SIE -0.0132
|
| 31 |
+
19 CI8 11.5380 -11.5570 33.0880 C.ar 1 SIE 0.0567
|
| 32 |
+
20 CI9 11.6320 -10.1310 32.8570 C.ar 1 SIE -0.0340
|
| 33 |
+
21 CP1 13.2000 -13.4090 33.7750 C.3 1 SIE 0.0491
|
| 34 |
+
22 CP2 14.1980 -14.0560 32.8290 C.3 1 SIE -0.0271
|
| 35 |
+
23 CP3 14.7750 -15.2990 33.4680 C.3 1 SIE -0.0507
|
| 36 |
+
24 CP4 16.2970 -15.2640 33.5420 C.3 1 SIE -0.0530
|
| 37 |
+
25 CP5 16.8780 -16.6450 33.8900 C.3 1 SIE -0.0531
|
| 38 |
+
26 CP6 16.2210 -17.2910 35.1260 C.3 1 SIE -0.0531
|
| 39 |
+
27 CP7 16.3460 -18.8180 35.0780 C.3 1 SIE -0.0531
|
| 40 |
+
28 CP8 15.9740 -19.3490 33.6900 C.3 1 SIE -0.0533
|
| 41 |
+
29 CP9 14.6860 -20.1440 33.7150 C.3 1 SIE -0.0559
|
| 42 |
+
30 CP0 13.9970 -20.1370 32.3600 C.3 1 SIE -0.0653
|
| 43 |
+
31 O27 7.2000 -11.7610 34.8300 O.2 1 SIE -0.1230
|
| 44 |
+
32 S27 6.6210 -12.0350 33.5920 S.o2 1 SIE 0.1775
|
| 45 |
+
33 O28 5.6300 -11.1150 33.0920 O.2 1 SIE -0.1230
|
| 46 |
+
34 O29 7.6720 -12.1250 32.6160 O.3 1 SIE -0.1606
|
| 47 |
+
35 N20 6.0080 -13.3990 33.6810 N.am 1 SIE -0.2382
|
| 48 |
+
36 H1 15.6624 -12.9043 34.0644 H 1 SIE 0.0591
|
| 49 |
+
37 H2 18.1315 -12.7210 34.4549 H 1 SIE 0.0547
|
| 50 |
+
38 H3 17.8701 -8.3179 33.6850 H 1 SIE 0.0547
|
| 51 |
+
39 H4 15.3834 -8.6256 33.2897 H 1 SIE 0.0591
|
| 52 |
+
40 H5 22.6011 -8.5684 34.8720 H 1 SIE 0.1658
|
| 53 |
+
41 H6 22.3961 -10.2534 34.5276 H 1 SIE 0.1658
|
| 54 |
+
42 H7 13.4121 -8.7416 32.8644 H 1 SIE 0.0289
|
| 55 |
+
43 H8 10.5798 -8.3097 32.3448 H 1 SIE 0.0523
|
| 56 |
+
44 H9 8.3911 -9.4338 32.2544 H 1 SIE 0.0471
|
| 57 |
+
45 H10 10.1724 -13.2881 33.2085 H 1 SIE 0.0446
|
| 58 |
+
46 H11 12.2827 -14.0160 33.7846 H 1 SIE 0.0591
|
| 59 |
+
47 H12 13.6369 -13.3888 34.7843 H 1 SIE 0.0591
|
| 60 |
+
48 H13 15.0097 -13.3459 32.6125 H 1 SIE 0.0290
|
| 61 |
+
49 H14 13.6899 -14.3288 31.8923 H 1 SIE 0.0290
|
| 62 |
+
50 H15 14.4707 -16.1742 32.8753 H 1 SIE 0.0266
|
| 63 |
+
51 H16 14.3742 -15.3898 34.4883 H 1 SIE 0.0266
|
| 64 |
+
52 H17 16.6005 -14.5436 34.3159 H 1 SIE 0.0265
|
| 65 |
+
53 H18 16.6947 -14.9446 32.5674 H 1 SIE 0.0265
|
| 66 |
+
54 H19 17.9543 -16.5312 34.0866 H 1 SIE 0.0265
|
| 67 |
+
55 H20 16.7312 -17.3125 33.0281 H 1 SIE 0.0265
|
| 68 |
+
56 H21 15.1558 -17.0177 35.1516 H 1 SIE 0.0265
|
| 69 |
+
57 H22 16.7173 -16.9176 36.0339 H 1 SIE 0.0265
|
| 70 |
+
58 H23 15.6709 -19.2592 35.8261 H 1 SIE 0.0265
|
| 71 |
+
59 H24 17.3835 -19.1027 35.3072 H 1 SIE 0.0265
|
| 72 |
+
60 H25 16.7852 -19.9980 33.3286 H 1 SIE 0.0265
|
| 73 |
+
61 H26 15.8527 -18.4974 33.0044 H 1 SIE 0.0265
|
| 74 |
+
62 H27 14.0091 -19.7034 34.4618 H 1 SIE 0.0263
|
| 75 |
+
63 H28 14.9135 -21.1833 33.9943 H 1 SIE 0.0263
|
| 76 |
+
64 H29 13.0680 -20.7231 32.4181 H 1 SIE 0.0230
|
| 77 |
+
65 H30 14.6644 -20.5814 31.6070 H 1 SIE 0.0230
|
| 78 |
+
66 H31 13.7600 -19.1015 32.0745 H 1 SIE 0.0230
|
| 79 |
+
67 H32 5.2475 -13.5654 34.3087 H 1 SIE 0.1657
|
| 80 |
+
68 H33 6.3593 -14.1431 33.1127 H 1 SIE 0.1657
|
| 81 |
+
@<TRIPOS>BOND
|
| 82 |
+
1 1 2 ar
|
| 83 |
+
2 1 6 ar
|
| 84 |
+
3 13 1 1
|
| 85 |
+
4 2 3 ar
|
| 86 |
+
5 3 4 ar
|
| 87 |
+
6 5 4 ar
|
| 88 |
+
7 4 7 1
|
| 89 |
+
8 6 5 ar
|
| 90 |
+
9 7 8 1
|
| 91 |
+
10 8 9 2
|
| 92 |
+
11 8 10 2
|
| 93 |
+
12 8 11 am
|
| 94 |
+
13 12 13 1
|
| 95 |
+
14 19 12 1
|
| 96 |
+
15 12 21 1
|
| 97 |
+
16 14 13 2
|
| 98 |
+
17 20 14 1
|
| 99 |
+
18 16 15 ar
|
| 100 |
+
19 15 20 ar
|
| 101 |
+
20 17 16 ar
|
| 102 |
+
21 17 18 ar
|
| 103 |
+
22 34 17 1
|
| 104 |
+
23 18 19 ar
|
| 105 |
+
24 19 20 ar
|
| 106 |
+
25 21 22 1
|
| 107 |
+
26 22 23 1
|
| 108 |
+
27 23 24 1
|
| 109 |
+
28 24 25 1
|
| 110 |
+
29 25 26 1
|
| 111 |
+
30 26 27 1
|
| 112 |
+
31 27 28 1
|
| 113 |
+
32 28 29 1
|
| 114 |
+
33 29 30 1
|
| 115 |
+
34 32 31 2
|
| 116 |
+
35 32 33 2
|
| 117 |
+
36 32 34 1
|
| 118 |
+
37 32 35 am
|
| 119 |
+
38 2 36 1
|
| 120 |
+
39 3 37 1
|
| 121 |
+
40 5 38 1
|
| 122 |
+
41 6 39 1
|
| 123 |
+
42 11 40 1
|
| 124 |
+
43 11 41 1
|
| 125 |
+
44 14 42 1
|
| 126 |
+
45 15 43 1
|
| 127 |
+
46 16 44 1
|
| 128 |
+
47 18 45 1
|
| 129 |
+
48 21 46 1
|
| 130 |
+
49 21 47 1
|
| 131 |
+
50 22 48 1
|
| 132 |
+
51 22 49 1
|
| 133 |
+
52 23 50 1
|
| 134 |
+
53 23 51 1
|
| 135 |
+
54 24 52 1
|
| 136 |
+
55 24 53 1
|
| 137 |
+
56 25 54 1
|
| 138 |
+
57 25 55 1
|
| 139 |
+
58 26 56 1
|
| 140 |
+
59 26 57 1
|
| 141 |
+
60 27 58 1
|
| 142 |
+
61 27 59 1
|
| 143 |
+
62 28 60 1
|
| 144 |
+
63 28 61 1
|
| 145 |
+
64 29 62 1
|
| 146 |
+
65 29 63 1
|
| 147 |
+
66 30 64 1
|
| 148 |
+
67 30 65 1
|
| 149 |
+
68 30 66 1
|
| 150 |
+
69 35 67 1
|
| 151 |
+
70 35 68 1
|
| 152 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 153 |
+
1 SIE 1
|
| 154 |
+
|
2brp/2brp_ligand.sdf
ADDED
|
@@ -0,0 +1,144 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2brp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 70 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.3520 -10.8030 33.6460 C 0 0 0 0 0
|
| 6 |
+
16.1400 -11.9350 33.9780 C 0 0 0 0 0
|
| 7 |
+
17.5700 -11.8280 34.2050 C 0 0 0 0 0
|
| 8 |
+
18.2840 -10.5340 34.1050 C 0 0 0 0 0
|
| 9 |
+
17.4220 -9.3020 33.7610 C 0 0 0 0 0
|
| 10 |
+
15.9920 -9.4870 33.5400 C 0 0 0 0 0
|
| 11 |
+
19.9090 -10.3910 34.3480 O 0 0 0 0 0
|
| 12 |
+
20.4990 -9.1530 34.6280 S 0 0 0 0 0
|
| 13 |
+
20.1980 -8.0870 33.6950 O 0 0 0 0 0
|
| 14 |
+
20.0830 -8.8480 35.9290 O 0 0 0 0 0
|
| 15 |
+
22.0030 -9.3470 34.6820 N 0 0 0 0 0
|
| 16 |
+
12.8380 -11.9980 33.3800 N 0 0 0 0 0
|
| 17 |
+
13.6640 -10.8730 33.3090 C 0 0 0 0 0
|
| 18 |
+
12.9960 -9.7400 32.9910 C 0 0 0 0 0
|
| 19 |
+
10.5000 -9.3730 32.5400 C 0 0 0 0 0
|
| 20 |
+
9.2780 -10.0140 32.4820 C 0 0 0 0 0
|
| 21 |
+
9.1470 -11.4080 32.7110 C 0 0 0 0 0
|
| 22 |
+
10.2700 -12.2240 33.0260 C 0 0 0 0 0
|
| 23 |
+
11.5380 -11.5570 33.0880 C 0 0 0 0 0
|
| 24 |
+
11.6320 -10.1310 32.8570 C 0 0 0 0 0
|
| 25 |
+
13.2000 -13.4090 33.7750 C 0 0 0 0 0
|
| 26 |
+
14.1980 -14.0560 32.8290 C 0 0 0 0 0
|
| 27 |
+
14.7750 -15.2990 33.4680 C 0 0 0 0 0
|
| 28 |
+
16.2970 -15.2640 33.5420 C 0 0 0 0 0
|
| 29 |
+
16.8780 -16.6450 33.8900 C 0 0 0 0 0
|
| 30 |
+
16.2210 -17.2910 35.1260 C 0 0 0 0 0
|
| 31 |
+
16.3460 -18.8180 35.0780 C 0 0 0 0 0
|
| 32 |
+
15.9740 -19.3490 33.6900 C 0 0 0 0 0
|
| 33 |
+
14.6860 -20.1440 33.7150 C 0 0 0 0 0
|
| 34 |
+
13.9970 -20.1370 32.3600 C 0 0 0 0 0
|
| 35 |
+
7.2000 -11.7610 34.8300 O 0 0 0 0 0
|
| 36 |
+
6.6210 -12.0350 33.5920 S 0 0 0 0 0
|
| 37 |
+
5.6300 -11.1150 33.0920 O 0 0 0 0 0
|
| 38 |
+
7.6720 -12.1250 32.6160 O 0 0 0 0 0
|
| 39 |
+
6.0080 -13.3990 33.6810 N 0 0 0 0 0
|
| 40 |
+
15.6598 -12.9096 34.0649 H 0 0 0 0 0
|
| 41 |
+
18.1346 -12.7259 34.4563 H 0 0 0 0 0
|
| 42 |
+
17.8726 -8.3124 33.6845 H 0 0 0 0 0
|
| 43 |
+
15.3800 -8.6208 33.2883 H 0 0 0 0 0
|
| 44 |
+
22.6133 -8.7637 34.1096 H 0 0 0 0 0
|
| 45 |
+
22.4036 -10.0607 35.2907 H 0 0 0 0 0
|
| 46 |
+
13.4125 -8.7407 32.8643 H 0 0 0 0 0
|
| 47 |
+
10.5802 -8.3038 32.3438 H 0 0 0 0 0
|
| 48 |
+
8.3862 -9.4306 32.2531 H 0 0 0 0 0
|
| 49 |
+
10.1718 -13.2940 33.2095 H 0 0 0 0 0
|
| 50 |
+
12.2871 -14.0041 33.7507 H 0 0 0 0 0
|
| 51 |
+
13.6585 -13.3689 34.7631 H 0 0 0 0 0
|
| 52 |
+
15.0029 -13.3523 32.6168 H 0 0 0 0 0
|
| 53 |
+
13.6930 -14.3277 31.9021 H 0 0 0 0 0
|
| 54 |
+
14.4874 -16.1553 32.8580 H 0 0 0 0 0
|
| 55 |
+
14.3901 -15.3637 34.4857 H 0 0 0 0 0
|
| 56 |
+
16.5881 -14.5610 34.3225 H 0 0 0 0 0
|
| 57 |
+
16.6826 -14.9633 32.5678 H 0 0 0 0 0
|
| 58 |
+
17.9363 -16.5098 34.1131 H 0 0 0 0 0
|
| 59 |
+
16.6959 -17.3021 33.0396 H 0 0 0 0 0
|
| 60 |
+
15.1637 -17.0265 35.1389 H 0 0 0 0 0
|
| 61 |
+
16.7249 -16.9264 36.0211 H 0 0 0 0 0
|
| 62 |
+
15.6678 -19.2501 35.8138 H 0 0 0 0 0
|
| 63 |
+
17.3778 -19.0939 35.2957 H 0 0 0 0 0
|
| 64 |
+
16.7743 -20.0064 33.3502 H 0 0 0 0 0
|
| 65 |
+
15.8364 -18.4970 33.0242 H 0 0 0 0 0
|
| 66 |
+
14.0154 -19.6899 34.4445 H 0 0 0 0 0
|
| 67 |
+
14.9233 -21.1756 33.9751 H 0 0 0 0 0
|
| 68 |
+
13.7627 -19.1104 32.0782 H 0 0 0 0 0
|
| 69 |
+
14.6593 -20.5775 31.6148 H 0 0 0 0 0
|
| 70 |
+
13.0766 -20.7180 32.4188 H 0 0 0 0 0
|
| 71 |
+
6.0714 -13.9310 34.5490 H 0 0 0 0 0
|
| 72 |
+
5.5272 -13.7957 32.8736 H 0 0 0 0 0
|
| 73 |
+
1 2 4 0 0 0
|
| 74 |
+
1 6 4 0 0 0
|
| 75 |
+
13 1 1 0 0 0
|
| 76 |
+
2 3 4 0 0 0
|
| 77 |
+
3 4 4 0 0 0
|
| 78 |
+
5 4 4 0 0 0
|
| 79 |
+
4 7 1 0 0 0
|
| 80 |
+
6 5 4 0 0 0
|
| 81 |
+
7 8 1 0 0 0
|
| 82 |
+
8 9 2 0 0 0
|
| 83 |
+
8 10 2 0 0 0
|
| 84 |
+
8 11 1 0 0 0
|
| 85 |
+
12 13 4 0 0 0
|
| 86 |
+
19 12 4 0 0 0
|
| 87 |
+
12 21 1 0 0 0
|
| 88 |
+
14 13 4 0 0 0
|
| 89 |
+
20 14 4 0 0 0
|
| 90 |
+
16 15 4 0 0 0
|
| 91 |
+
15 20 4 0 0 0
|
| 92 |
+
17 16 4 0 0 0
|
| 93 |
+
17 18 4 0 0 0
|
| 94 |
+
34 17 1 0 0 0
|
| 95 |
+
18 19 4 0 0 0
|
| 96 |
+
19 20 4 0 0 0
|
| 97 |
+
21 22 1 0 0 0
|
| 98 |
+
22 23 1 0 0 0
|
| 99 |
+
23 24 1 0 0 0
|
| 100 |
+
24 25 1 0 0 0
|
| 101 |
+
25 26 1 0 0 0
|
| 102 |
+
26 27 1 0 0 0
|
| 103 |
+
27 28 1 0 0 0
|
| 104 |
+
28 29 1 0 0 0
|
| 105 |
+
29 30 1 0 0 0
|
| 106 |
+
32 31 2 0 0 0
|
| 107 |
+
32 33 2 0 0 0
|
| 108 |
+
32 34 1 0 0 0
|
| 109 |
+
32 35 1 0 0 0
|
| 110 |
+
2 36 1 0 0 0
|
| 111 |
+
3 37 1 0 0 0
|
| 112 |
+
5 38 1 0 0 0
|
| 113 |
+
6 39 1 0 0 0
|
| 114 |
+
11 40 1 0 0 0
|
| 115 |
+
11 41 1 0 0 0
|
| 116 |
+
14 42 1 0 0 0
|
| 117 |
+
15 43 1 0 0 0
|
| 118 |
+
16 44 1 0 0 0
|
| 119 |
+
18 45 1 0 0 0
|
| 120 |
+
21 46 1 0 0 0
|
| 121 |
+
21 47 1 0 0 0
|
| 122 |
+
22 48 1 0 0 0
|
| 123 |
+
22 49 1 0 0 0
|
| 124 |
+
23 50 1 0 0 0
|
| 125 |
+
23 51 1 0 0 0
|
| 126 |
+
24 52 1 0 0 0
|
| 127 |
+
24 53 1 0 0 0
|
| 128 |
+
25 54 1 0 0 0
|
| 129 |
+
25 55 1 0 0 0
|
| 130 |
+
26 56 1 0 0 0
|
| 131 |
+
26 57 1 0 0 0
|
| 132 |
+
27 58 1 0 0 0
|
| 133 |
+
27 59 1 0 0 0
|
| 134 |
+
28 60 1 0 0 0
|
| 135 |
+
28 61 1 0 0 0
|
| 136 |
+
29 62 1 0 0 0
|
| 137 |
+
29 63 1 0 0 0
|
| 138 |
+
30 64 1 0 0 0
|
| 139 |
+
30 65 1 0 0 0
|
| 140 |
+
30 66 1 0 0 0
|
| 141 |
+
35 67 1 0 0 0
|
| 142 |
+
35 68 1 0 0 0
|
| 143 |
+
M END
|
| 144 |
+
$$$$
|
2brp/2brp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2brp/2brp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ksa/2ksa_ligand.mol2
ADDED
|
@@ -0,0 +1,407 @@
|
|
|
|
|
|
|
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ksa_ligand
|
| 7 |
+
194 197 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -23.0160 -15.9410 -26.3650 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA -22.4480 -14.9550 -27.3260 C.3 1 ARG 0.0653
|
| 15 |
+
3 C -22.9260 -13.5500 -26.9330 C.2 1 ARG 0.2292
|
| 16 |
+
4 O -24.1090 -13.3640 -26.6490 O.2 1 ARG -0.3905
|
| 17 |
+
5 CB -22.9410 -15.2990 -28.7360 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG -23.3700 -14.0230 -29.4620 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD -22.4580 -13.7960 -30.6700 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE -22.3220 -12.3690 -30.9390 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ -22.2800 -11.9070 -32.1850 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 -22.3610 -12.7340 -33.1900 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 -22.1580 -10.6260 -32.4010 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N -22.0580 -12.5560 -26.9000 N.am 1 PRO -0.2471
|
| 25 |
+
13 CA -22.4660 -11.1680 -26.5170 C.3 1 PRO 0.1339
|
| 26 |
+
14 C -23.4030 -10.5440 -27.5520 C.2 1 PRO 0.2041
|
| 27 |
+
15 O -23.2550 -10.7710 -28.7530 O.2 1 PRO -0.3944
|
| 28 |
+
16 CB -21.1360 -10.4050 -26.4140 C.3 1 PRO -0.0104
|
| 29 |
+
17 CG -20.1960 -11.1530 -27.3020 C.3 1 PRO -0.0281
|
| 30 |
+
18 CD -20.6170 -12.6210 -27.2240 C.3 1 PRO 0.0371
|
| 31 |
+
19 N -24.3610 -9.7550 -27.0780 N.am 1 LYS -0.2637
|
| 32 |
+
20 CA -25.3110 -9.1030 -27.9730 C.3 1 LYS 0.1312
|
| 33 |
+
21 C -24.5980 -7.9960 -28.7790 C.2 1 LYS 0.2064
|
| 34 |
+
22 O -23.9170 -7.1580 -28.1910 O.2 1 LYS -0.3942
|
| 35 |
+
23 CB -26.4570 -8.5110 -27.1470 C.3 1 LYS -0.0122
|
| 36 |
+
24 CG -26.6420 -9.3040 -25.8350 C.3 1 LYS -0.0440
|
| 37 |
+
25 CD -26.4370 -8.3750 -24.6370 C.3 1 LYS -0.0124
|
| 38 |
+
26 CE -27.6410 -8.4610 -23.6940 C.3 1 LYS -0.0354
|
| 39 |
+
27 NZ -27.1630 -8.6670 -22.2970 N.4 1 LYS 0.2185
|
| 40 |
+
28 N -24.6970 -7.9850 -30.1000 N.am 1 PRO -0.2498
|
| 41 |
+
29 CA -23.9940 -6.9650 -30.9540 C.3 1 PRO 0.1338
|
| 42 |
+
30 C -24.5410 -5.5350 -30.8210 C.2 1 PRO 0.2041
|
| 43 |
+
31 O -23.8630 -4.5780 -31.1900 O.2 1 PRO -0.3944
|
| 44 |
+
32 CB -24.1780 -7.5010 -32.3840 C.3 1 PRO -0.0104
|
| 45 |
+
33 CG -25.4270 -8.3160 -32.3350 C.3 1 PRO -0.0281
|
| 46 |
+
34 CD -25.4890 -8.9200 -30.9300 C.3 1 PRO 0.0369
|
| 47 |
+
35 N -25.7670 -5.3890 -30.3340 N.am 1 GLN -0.2636
|
| 48 |
+
36 CA -26.3710 -4.0560 -30.2180 C.3 1 GLN 0.1330
|
| 49 |
+
37 C -25.5260 -3.1250 -29.3400 C.2 1 GLN 0.2040
|
| 50 |
+
38 O -25.3990 -1.9360 -29.6330 O.2 1 GLN -0.3944
|
| 51 |
+
39 CB -27.8200 -4.1350 -29.6740 C.3 1 GLN 0.0045
|
| 52 |
+
40 CG -28.6820 -2.9820 -30.2060 C.3 1 GLN 0.0412
|
| 53 |
+
41 CD -29.2290 -2.1430 -29.0560 C.2 1 GLN 0.1737
|
| 54 |
+
42 OE1 -30.3760 -2.3250 -28.6480 O.2 1 GLN -0.3973
|
| 55 |
+
43 NE2 -28.4830 -1.2240 -28.5110 N.am 1 GLN -0.3009
|
| 56 |
+
44 N -24.9620 -3.6620 -28.2720 N.am 1 GLN -0.2636
|
| 57 |
+
45 CA -24.1440 -2.8650 -27.3670 C.3 1 GLN 0.1330
|
| 58 |
+
46 C -22.8180 -2.5020 -28.0240 C.2 1 GLN 0.2042
|
| 59 |
+
47 O -22.0580 -1.6890 -27.5010 O.2 1 GLN -0.3944
|
| 60 |
+
48 CB -23.8930 -3.6480 -26.0720 C.3 1 GLN 0.0045
|
| 61 |
+
49 CG -24.7560 -3.0760 -24.9400 C.3 1 GLN 0.0412
|
| 62 |
+
50 CD -25.9000 -4.0270 -24.6150 C.2 1 GLN 0.1737
|
| 63 |
+
51 OE1 -25.9950 -5.1120 -25.1890 O.2 1 GLN -0.3973
|
| 64 |
+
52 NE2 -26.7750 -3.6780 -23.7160 N.am 1 GLN -0.3009
|
| 65 |
+
53 N -22.5380 -3.1230 -29.1620 N.am 1 PHE -0.2619
|
| 66 |
+
54 CA -21.2900 -2.8670 -29.8610 C.3 1 PHE 0.1404
|
| 67 |
+
55 C -21.1720 -1.3880 -30.2080 C.2 1 PHE 0.2061
|
| 68 |
+
56 O -20.1290 -0.7680 -29.9960 O.2 1 PHE -0.3942
|
| 69 |
+
57 CB -21.2290 -3.6890 -31.1470 C.3 1 PHE 0.0214
|
| 70 |
+
58 CG -20.7530 -5.0870 -30.8300 C.ar 1 PHE -0.0386
|
| 71 |
+
59 CD1 -20.9870 -5.6330 -29.5610 C.ar 1 PHE -0.0601
|
| 72 |
+
60 CD2 -20.0830 -5.8380 -31.8030 C.ar 1 PHE -0.0601
|
| 73 |
+
61 CE1 -20.5470 -6.9300 -29.2660 C.ar 1 PHE -0.0686
|
| 74 |
+
62 CE2 -19.6450 -7.1350 -31.5070 C.ar 1 PHE -0.0686
|
| 75 |
+
63 CZ -19.8770 -7.6800 -30.2400 C.ar 1 PHE -0.0687
|
| 76 |
+
64 N -22.2510 -0.8310 -30.7420 N.am 1 PHE -0.2618
|
| 77 |
+
65 CA -22.2750 0.5760 -31.1190 C.3 1 PHE 0.1404
|
| 78 |
+
66 C -22.0560 1.4550 -29.9060 C.2 1 PHE 0.2058
|
| 79 |
+
67 O -21.2260 2.3640 -29.9220 O.2 1 PHE -0.3942
|
| 80 |
+
68 CB -23.6310 0.9110 -31.7200 C.3 1 PHE 0.0214
|
| 81 |
+
69 CG -23.6730 2.3720 -32.0970 C.ar 1 PHE -0.0386
|
| 82 |
+
70 CD1 -22.6110 2.9420 -32.8110 C.ar 1 PHE -0.0601
|
| 83 |
+
71 CD2 -24.7730 3.1570 -31.7340 C.ar 1 PHE -0.0601
|
| 84 |
+
72 CE1 -22.6490 4.2970 -33.1590 C.ar 1 PHE -0.0686
|
| 85 |
+
73 CE2 -24.8110 4.5130 -32.0850 C.ar 1 PHE -0.0686
|
| 86 |
+
74 CZ -23.7500 5.0820 -32.7970 C.ar 1 PHE -0.0687
|
| 87 |
+
75 N -22.8100 1.1700 -28.8540 N.am 1 GLY -0.2663
|
| 88 |
+
76 CA -22.7110 1.9260 -27.6150 C.3 1 GLY 0.1201
|
| 89 |
+
77 C -22.2970 1.0060 -26.4840 C.2 1 GLY 0.2007
|
| 90 |
+
78 O -23.1250 0.5710 -25.6830 O.2 1 GLY -0.3947
|
| 91 |
+
79 N -21.0110 0.6970 -26.4370 N.am 1 LEU -0.2640
|
| 92 |
+
80 CA -20.4960 -0.1930 -25.4110 C.3 1 LEU 0.1312
|
| 93 |
+
81 C -20.7390 0.4050 -24.0250 C.2 1 LEU 0.2033
|
| 94 |
+
82 O -21.1210 -0.3030 -23.0920 O.2 1 LEU -0.3944
|
| 95 |
+
83 CB -18.9900 -0.4340 -25.6210 C.3 1 LEU -0.0101
|
| 96 |
+
84 CG -18.7530 -1.8420 -26.2300 C.3 1 LEU -0.0425
|
| 97 |
+
85 CD1 -17.6460 -1.7820 -27.2920 C.3 1 LEU -0.0625
|
| 98 |
+
86 CD2 -18.3390 -2.8370 -25.1290 C.3 1 LEU -0.0625
|
| 99 |
+
87 N -20.5170 1.7080 -23.9010 N.am 1 MET -0.2695
|
| 100 |
+
88 CA -20.7170 2.3890 -22.6280 C.3 1 MET 0.0951
|
| 101 |
+
89 C -22.1540 2.2160 -22.1490 C.2 1 MET 0.0601
|
| 102 |
+
90 O -22.9920 3.0040 -22.5550 O.co2 1 MET -0.5666
|
| 103 |
+
91 CB -20.4010 3.8780 -22.7760 C.3 1 MET -0.0089
|
| 104 |
+
92 CG -20.2520 4.5100 -21.3900 C.3 1 MET -0.0030
|
| 105 |
+
93 SD -18.6770 5.3970 -21.3010 S.3 1 MET -0.1639
|
| 106 |
+
94 CE -18.2400 5.2600 -23.0520 C.3 1 MET -0.0181
|
| 107 |
+
95 OXT -22.3960 1.2980 -21.3840 O.co2 1 MET -0.5666
|
| 108 |
+
96 H1 -22.7083 -16.8681 -26.6137 H 1 ARG 0.2015
|
| 109 |
+
97 H2 -24.0226 -15.9009 -26.3981 H 1 ARG 0.2015
|
| 110 |
+
98 H3 -22.7014 -15.7214 -25.4329 H 1 ARG 0.2015
|
| 111 |
+
99 H4 -21.3491 -14.9942 -27.2977 H 1 ARG 0.1098
|
| 112 |
+
100 H5 -23.7983 -15.9846 -28.6657 H 1 ARG 0.0347
|
| 113 |
+
101 H6 -22.1292 -15.7834 -29.2984 H 1 ARG 0.0347
|
| 114 |
+
102 H7 -23.2914 -13.1663 -28.7765 H 1 ARG 0.0302
|
| 115 |
+
103 H8 -24.4110 -14.1263 -29.8021 H 1 ARG 0.0302
|
| 116 |
+
104 H9 -22.8920 -14.2917 -31.5508 H 1 ARG 0.0689
|
| 117 |
+
105 H10 -21.4657 -14.2222 -30.4610 H 1 ARG 0.0689
|
| 118 |
+
106 H11 -22.2575 -11.7086 -30.1512 H 1 ARG 0.2642
|
| 119 |
+
107 H12 -22.3285 -12.3762 -34.1553 H 1 ARG 0.2615
|
| 120 |
+
108 H13 -22.4575 -13.7450 -33.0185 H 1 ARG 0.2615
|
| 121 |
+
109 H14 -22.0941 -9.9736 -31.6066 H 1 ARG 0.2615
|
| 122 |
+
110 H15 -22.1256 -10.2672 -33.3660 H 1 ARG 0.2615
|
| 123 |
+
111 H16 -22.9750 -11.1770 -25.5419 H 1 PRO 0.0802
|
| 124 |
+
112 H17 -20.7699 -10.4030 -25.3767 H 1 PRO 0.0313
|
| 125 |
+
113 H18 -21.2560 -9.3686 -26.7625 H 1 PRO 0.0313
|
| 126 |
+
114 H19 -19.1609 -11.0334 -26.9494 H 1 PRO 0.0287
|
| 127 |
+
115 H20 -20.2755 -10.7875 -28.3364 H 1 PRO 0.0287
|
| 128 |
+
116 H21 -20.4539 -13.1274 -28.1868 H 1 PRO 0.0524
|
| 129 |
+
117 H22 -20.0608 -13.1470 -26.4342 H 1 PRO 0.0524
|
| 130 |
+
118 H23 -24.4321 -9.6056 -26.0918 H 1 LYS 0.1883
|
| 131 |
+
119 H24 -25.7190 -9.8476 -28.6723 H 1 LYS 0.0800
|
| 132 |
+
120 H25 -27.3871 -8.5574 -27.7324 H 1 LYS 0.0312
|
| 133 |
+
121 H26 -26.2266 -7.4625 -26.9071 H 1 LYS 0.0312
|
| 134 |
+
122 H27 -25.9060 -10.1205 -25.7945 H 1 LYS 0.0269
|
| 135 |
+
123 H28 -27.6580 -9.7242 -25.8020 H 1 LYS 0.0269
|
| 136 |
+
124 H29 -26.3269 -7.3402 -24.9934 H 1 LYS 0.0317
|
| 137 |
+
125 H30 -25.5280 -8.6749 -24.0950 H 1 LYS 0.0317
|
| 138 |
+
126 H31 -28.2802 -9.3054 -23.9912 H 1 LYS 0.0813
|
| 139 |
+
127 H32 -28.2184 -7.5264 -23.7501 H 1 LYS 0.0813
|
| 140 |
+
128 H33 -27.9549 -8.7237 -21.6759 H 1 LYS 0.1994
|
| 141 |
+
129 H34 -26.5772 -7.8932 -22.0247 H 1 LYS 0.1994
|
| 142 |
+
130 H35 -26.6338 -9.5234 -22.2457 H 1 LYS 0.1994
|
| 143 |
+
131 H36 -22.9256 -6.9443 -30.6931 H 1 PRO 0.0802
|
| 144 |
+
132 H37 -23.3206 -8.1252 -32.6759 H 1 PRO 0.0313
|
| 145 |
+
133 H38 -24.2865 -6.6704 -33.0970 H 1 PRO 0.0313
|
| 146 |
+
134 H39 -25.3916 -9.1137 -33.0915 H 1 PRO 0.0287
|
| 147 |
+
135 H40 -26.3053 -7.6787 -32.5150 H 1 PRO 0.0287
|
| 148 |
+
136 H41 -26.5283 -8.9741 -30.5737 H 1 PRO 0.0524
|
| 149 |
+
137 H42 -25.0443 -9.9260 -30.9175 H 1 PRO 0.0524
|
| 150 |
+
138 H43 -26.2839 -6.1942 -30.0435 H 1 GLN 0.1883
|
| 151 |
+
139 H44 -26.4126 -3.6211 -31.2275 H 1 GLN 0.0801
|
| 152 |
+
140 H45 -27.7931 -4.0842 -28.5755 H 1 GLN 0.0337
|
| 153 |
+
141 H46 -28.2678 -5.0900 -29.9861 H 1 GLN 0.0337
|
| 154 |
+
142 H47 -29.5224 -3.3957 -30.7827 H 1 GLN 0.0504
|
| 155 |
+
143 H48 -28.0684 -2.3437 -30.8586 H 1 GLN 0.0504
|
| 156 |
+
144 H49 -28.8397 -0.6727 -27.7568 H 1 GLN 0.1814
|
| 157 |
+
145 H50 -27.5538 -1.0701 -28.8470 H 1 GLN 0.1814
|
| 158 |
+
146 H51 -25.0993 -4.6340 -28.0814 H 1 GLN 0.1883
|
| 159 |
+
147 H52 -24.6838 -1.9378 -27.1242 H 1 GLN 0.0801
|
| 160 |
+
148 H53 -22.8310 -3.5675 -25.7972 H 1 GLN 0.0337
|
| 161 |
+
149 H54 -24.1519 -4.7055 -26.2292 H 1 GLN 0.0337
|
| 162 |
+
150 H55 -25.1687 -2.1057 -25.2532 H 1 GLN 0.0504
|
| 163 |
+
151 H56 -24.1336 -2.9376 -24.0437 H 1 GLN 0.0504
|
| 164 |
+
152 H57 -27.5323 -4.2910 -23.4909 H 1 GLN 0.1814
|
| 165 |
+
153 H58 -26.6897 -2.7970 -23.2507 H 1 GLN 0.1814
|
| 166 |
+
154 H59 -23.1933 -3.7750 -29.5434 H 1 PHE 0.1885
|
| 167 |
+
155 H60 -20.4509 -3.1527 -29.2096 H 1 PHE 0.0823
|
| 168 |
+
156 H61 -20.5303 -3.2151 -31.8521 H 1 PHE 0.0474
|
| 169 |
+
157 H62 -22.2305 -3.7367 -31.5994 H 1 PHE 0.0474
|
| 170 |
+
158 H63 -21.5080 -5.0525 -28.8082 H 1 PHE 0.0557
|
| 171 |
+
159 H64 -19.9032 -5.4159 -32.7851 H 1 PHE 0.0557
|
| 172 |
+
160 H65 -20.7253 -7.3527 -28.2839 H 1 PHE 0.0599
|
| 173 |
+
161 H66 -19.1260 -7.7167 -32.2602 H 1 PHE 0.0599
|
| 174 |
+
162 H67 -19.5378 -8.6840 -30.0120 H 1 PHE 0.0559
|
| 175 |
+
163 H68 -23.0670 -1.3900 -30.8892 H 1 PHE 0.1885
|
| 176 |
+
164 H69 -21.4836 0.7681 -31.8585 H 1 PHE 0.0823
|
| 177 |
+
165 H70 -24.4198 0.7008 -30.9828 H 1 PHE 0.0474
|
| 178 |
+
166 H71 -23.7950 0.2968 -32.6177 H 1 PHE 0.0474
|
| 179 |
+
167 H72 -21.7597 2.3335 -33.0940 H 1 PHE 0.0557
|
| 180 |
+
168 H73 -25.5951 2.7164 -31.1817 H 1 PHE 0.0557
|
| 181 |
+
169 H74 -21.8258 4.7387 -33.7089 H 1 PHE 0.0599
|
| 182 |
+
170 H75 -25.6632 5.1214 -31.8046 H 1 PHE 0.0599
|
| 183 |
+
171 H76 -23.7803 6.1310 -33.0685 H 1 PHE 0.0559
|
| 184 |
+
172 H77 -23.4639 0.4158 -28.9134 H 1 GLY 0.1881
|
| 185 |
+
173 H78 -23.6879 2.3746 -27.3818 H 1 GLY 0.0763
|
| 186 |
+
174 H79 -21.9606 2.7218 -27.7317 H 1 GLY 0.0763
|
| 187 |
+
175 H80 -20.3859 1.0811 -27.1165 H 1 LEU 0.1883
|
| 188 |
+
176 H81 -21.0229 -1.1561 -25.4802 H 1 LEU 0.0800
|
| 189 |
+
177 H82 -18.4723 -0.3649 -24.6529 H 1 LEU 0.0315
|
| 190 |
+
178 H83 -18.5916 0.3297 -26.3052 H 1 LEU 0.0315
|
| 191 |
+
179 H84 -19.6853 -2.1895 -26.6990 H 1 LEU 0.0298
|
| 192 |
+
180 H85 -17.4887 -2.7853 -27.7147 H 1 LEU 0.0232
|
| 193 |
+
181 H86 -16.7127 -1.4286 -26.8293 H 1 LEU 0.0232
|
| 194 |
+
182 H87 -17.9434 -1.0892 -28.0930 H 1 LEU 0.0232
|
| 195 |
+
183 H88 -19.1275 -2.8858 -24.3636 H 1 LEU 0.0232
|
| 196 |
+
184 H89 -17.3991 -2.5017 -24.6662 H 1 LEU 0.0232
|
| 197 |
+
185 H90 -18.1949 -3.8339 -25.5710 H 1 LEU 0.0232
|
| 198 |
+
186 H91 -20.2072 2.2313 -24.6948 H 1 MET 0.1875
|
| 199 |
+
187 H92 -20.0379 1.9516 -21.8814 H 1 MET 0.0726
|
| 200 |
+
188 H93 -21.2192 4.3740 -23.3187 H 1 MET 0.0313
|
| 201 |
+
189 H94 -19.4625 3.9994 -23.3367 H 1 MET 0.0313
|
| 202 |
+
190 H95 -20.2733 3.7219 -20.6229 H 1 MET 0.0378
|
| 203 |
+
191 H96 -21.0797 5.2133 -21.2163 H 1 MET 0.0378
|
| 204 |
+
192 H97 -17.2734 5.7545 -23.2284 H 1 MET 0.0340
|
| 205 |
+
193 H98 -19.0163 5.7441 -23.6627 H 1 MET 0.0340
|
| 206 |
+
194 H99 -18.1646 4.1982 -23.3291 H 1 MET 0.0340
|
| 207 |
+
@<TRIPOS>BOND
|
| 208 |
+
1 1 2 1
|
| 209 |
+
2 2 3 1
|
| 210 |
+
3 2 5 1
|
| 211 |
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4 3 4 2
|
| 212 |
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5 3 12 am
|
| 213 |
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|
| 214 |
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|
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|
| 216 |
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|
| 217 |
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|
| 218 |
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|
| 219 |
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|
| 220 |
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|
| 221 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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197 94 194 1
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@<TRIPOS>SUBSTRUCTURE
|
| 406 |
+
1 ARG 1
|
| 407 |
+
|
2ksa/2ksa_ligand.sdf
ADDED
|
@@ -0,0 +1,397 @@
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|
| 1 |
+
2ksa_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
194197 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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43143 1 0 0 0
|
| 345 |
+
43144 1 0 0 0
|
| 346 |
+
44145 1 0 0 0
|
| 347 |
+
45146 1 0 0 0
|
| 348 |
+
48147 1 0 0 0
|
| 349 |
+
48148 1 0 0 0
|
| 350 |
+
49149 1 0 0 0
|
| 351 |
+
49150 1 0 0 0
|
| 352 |
+
52151 1 0 0 0
|
| 353 |
+
52152 1 0 0 0
|
| 354 |
+
53153 1 0 0 0
|
| 355 |
+
54154 1 0 0 0
|
| 356 |
+
57155 1 0 0 0
|
| 357 |
+
57156 1 0 0 0
|
| 358 |
+
59157 1 0 0 0
|
| 359 |
+
60158 1 0 0 0
|
| 360 |
+
61159 1 0 0 0
|
| 361 |
+
62160 1 0 0 0
|
| 362 |
+
63161 1 0 0 0
|
| 363 |
+
64162 1 0 0 0
|
| 364 |
+
65163 1 0 0 0
|
| 365 |
+
68164 1 0 0 0
|
| 366 |
+
68165 1 0 0 0
|
| 367 |
+
70166 1 0 0 0
|
| 368 |
+
71167 1 0 0 0
|
| 369 |
+
72168 1 0 0 0
|
| 370 |
+
73169 1 0 0 0
|
| 371 |
+
74170 1 0 0 0
|
| 372 |
+
75171 1 0 0 0
|
| 373 |
+
76172 1 0 0 0
|
| 374 |
+
76173 1 0 0 0
|
| 375 |
+
79174 1 0 0 0
|
| 376 |
+
80175 1 0 0 0
|
| 377 |
+
83176 1 0 0 0
|
| 378 |
+
83177 1 0 0 0
|
| 379 |
+
84178 1 0 0 0
|
| 380 |
+
85179 1 0 0 0
|
| 381 |
+
85180 1 0 0 0
|
| 382 |
+
85181 1 0 0 0
|
| 383 |
+
86182 1 0 0 0
|
| 384 |
+
86183 1 0 0 0
|
| 385 |
+
86184 1 0 0 0
|
| 386 |
+
87185 1 0 0 0
|
| 387 |
+
88186 1 0 0 0
|
| 388 |
+
90187 1 0 0 0
|
| 389 |
+
91188 1 0 0 0
|
| 390 |
+
91189 1 0 0 0
|
| 391 |
+
92190 1 0 0 0
|
| 392 |
+
92191 1 0 0 0
|
| 393 |
+
94192 1 0 0 0
|
| 394 |
+
94193 1 0 0 0
|
| 395 |
+
94194 1 0 0 0
|
| 396 |
+
M END
|
| 397 |
+
$$$$
|
2ksa/2ksa_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ksa/2ksa_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2uw3/2uw3_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2uw3/2uw3_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2xs0/2xs0_ligand.mol2
ADDED
|
@@ -0,0 +1,443 @@
|
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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 21:13:06 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2xs0_ligand
|
| 7 |
+
212 215 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -11.9180 33.2340 24.6760 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA -12.2110 32.0140 23.9270 C.3 1 ARG 0.0653
|
| 15 |
+
3 C -11.7560 32.1170 22.4670 C.2 1 ARG 0.2292
|
| 16 |
+
4 O -12.0780 33.0880 21.7810 O.2 1 ARG -0.3905
|
| 17 |
+
5 CB -13.7040 31.6840 24.0170 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG -14.5920 32.8930 24.2830 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD -16.0460 32.4870 24.5060 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE -16.2420 31.7690 25.7660 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ -17.3850 31.1960 26.1340 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 -18.4430 31.2480 25.3350 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 -17.4710 30.5650 27.2990 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N -11.0060 31.1090 21.9860 N.am 1 PRO -0.2471
|
| 25 |
+
13 CA -10.4370 31.1530 20.6320 C.3 1 PRO 0.1339
|
| 26 |
+
14 C -11.5250 31.2450 19.5720 C.2 1 PRO 0.2042
|
| 27 |
+
15 O -12.6240 30.7240 19.7750 O.2 1 PRO -0.3944
|
| 28 |
+
16 CB -9.6840 29.8220 20.5200 C.3 1 PRO -0.0104
|
| 29 |
+
17 CG -10.3540 28.9250 21.5050 C.3 1 PRO -0.0281
|
| 30 |
+
18 CD -10.7660 29.8130 22.6440 C.3 1 PRO 0.0371
|
| 31 |
+
19 N -11.2190 31.9050 18.4580 N.am 1 SER -0.2616
|
| 32 |
+
20 CA -12.2100 32.1470 17.4100 C.3 1 SER 0.1539
|
| 33 |
+
21 C -12.3970 30.9390 16.4980 C.2 1 SER 0.2062
|
| 34 |
+
22 O -11.4360 30.2680 16.1250 O.2 1 SER -0.3943
|
| 35 |
+
23 CB -11.8410 33.3850 16.5850 C.3 1 SER 0.0843
|
| 36 |
+
24 OG -12.8580 33.7040 15.6510 O.3 1 SER -0.3903
|
| 37 |
+
25 N -13.6490 30.6840 16.1440 N.am 1 ARG -0.2637
|
| 38 |
+
26 CA -14.0290 29.5360 15.3350 C.3 1 ARG 0.1311
|
| 39 |
+
27 C -14.3960 29.9670 13.9130 C.2 1 ARG 0.2040
|
| 40 |
+
28 O -14.8170 29.1470 13.0990 O.2 1 ARG -0.3944
|
| 41 |
+
29 CB -15.1980 28.8200 16.0160 C.3 1 ARG -0.0092
|
| 42 |
+
30 CG -15.4030 29.3160 17.4500 C.3 1 ARG -0.0156
|
| 43 |
+
31 CD -15.7500 28.2200 18.4550 C.3 1 ARG 0.0627
|
| 44 |
+
32 NE -17.1910 28.0700 18.6400 N.pl3 1 ARG -0.2723
|
| 45 |
+
33 CZ -17.7560 27.5260 19.7140 C.cat 1 ARG 0.2882
|
| 46 |
+
34 NH1 -17.0090 27.0870 20.7170 N.pl3 1 ARG -0.2849
|
| 47 |
+
35 NH2 -19.0760 27.4270 19.7900 N.pl3 1 ARG -0.2849
|
| 48 |
+
36 N -14.2030 31.2540 13.6240 N.am 1 ASP -0.2622
|
| 49 |
+
37 CA -14.5930 31.8670 12.3480 C.3 1 ASP 0.1423
|
| 50 |
+
38 C -13.8300 31.3820 11.1170 C.2 1 ASP 0.2057
|
| 51 |
+
39 O -14.3990 31.2540 10.0330 O.2 1 ASP -0.3943
|
| 52 |
+
40 CB -14.4570 33.3870 12.4330 C.3 1 ASP 0.0406
|
| 53 |
+
41 CG -15.5210 34.0170 13.2950 C.2 1 ASP 0.0393
|
| 54 |
+
42 OD1 -15.3530 34.0280 14.5330 O.co2 1 ASP -0.5688
|
| 55 |
+
43 OD2 -16.5240 34.5060 12.7320 O.co2 1 ASP -0.5688
|
| 56 |
+
44 N -12.5390 31.1330 11.2850 N.am 1 HIS -0.2624
|
| 57 |
+
45 CA -11.6770 30.7580 10.1710 C.3 1 HIS 0.1369
|
| 58 |
+
46 C -11.6480 29.2460 9.9070 C.2 1 HIS 0.2054
|
| 59 |
+
47 O -11.1290 28.8080 8.8830 O.2 1 HIS -0.3942
|
| 60 |
+
48 CB -10.2600 31.2410 10.4520 C.3 1 HIS 0.0145
|
| 61 |
+
49 CG -9.6510 30.6130 11.6650 C.2 1 HIS -0.0027
|
| 62 |
+
50 ND1 -9.9890 30.9910 12.9470 N.2 1 HIS -0.3252
|
| 63 |
+
51 CD2 -8.7360 29.6230 11.7930 C.2 1 HIS 0.0291
|
| 64 |
+
52 CE1 -9.3050 30.2650 13.8120 C.2 1 HIS 0.0907
|
| 65 |
+
53 NE2 -8.5370 29.4270 13.1380 N.pl3 1 HIS -0.2752
|
| 66 |
+
54 N -12.1810 28.4520 10.8360 N.am 1 LEU -0.2636
|
| 67 |
+
55 CA -12.1960 27.0000 10.6800 C.3 1 LEU 0.1312
|
| 68 |
+
56 C -12.9210 26.5870 9.4040 C.2 1 LEU 0.2040
|
| 69 |
+
57 O -14.0980 26.8980 9.2180 O.2 1 LEU -0.3944
|
| 70 |
+
58 CB -12.8360 26.3240 11.8930 C.3 1 LEU -0.0101
|
| 71 |
+
59 CG -12.1510 26.6790 13.2130 C.3 1 LEU -0.0425
|
| 72 |
+
60 CD1 -12.9250 26.1470 14.4110 C.3 1 LEU -0.0625
|
| 73 |
+
61 CD2 -10.7130 26.1820 13.2220 C.3 1 LEU -0.0625
|
| 74 |
+
62 N -12.2090 25.8750 8.5350 N.am 1 TYR -0.2621
|
| 75 |
+
63 CA -12.7310 25.5100 7.2230 C.3 1 TYR 0.1390
|
| 76 |
+
64 C -12.4010 24.0690 6.8040 C.2 1 TYR 0.2057
|
| 77 |
+
65 O -11.2590 23.6110 6.9160 O.2 1 TYR -0.3942
|
| 78 |
+
66 CB -12.2130 26.4910 6.1670 C.3 1 TYR 0.0163
|
| 79 |
+
67 CG -12.6670 26.1700 4.7640 C.ar 1 TYR -0.0493
|
| 80 |
+
68 CD1 -13.9530 26.4960 4.3360 C.ar 1 TYR -0.0685
|
| 81 |
+
69 CD2 -11.8140 25.5400 3.8630 C.ar 1 TYR -0.0685
|
| 82 |
+
70 CE1 -14.3760 26.2030 3.0530 C.ar 1 TYR -0.0398
|
| 83 |
+
71 CE2 -12.2290 25.2450 2.5760 C.ar 1 TYR -0.0398
|
| 84 |
+
72 CZ -13.5070 25.5770 2.1780 C.ar 1 TYR 0.0805
|
| 85 |
+
73 OH -13.9170 25.2820 0.9020 O.3 1 TYR -0.3376
|
| 86 |
+
74 N -13.4170 23.3610 6.3270 N.am 1 LEU -0.2636
|
| 87 |
+
75 CA -13.2270 22.0570 5.7070 C.3 1 LEU 0.1314
|
| 88 |
+
76 C -13.5610 22.1670 4.2210 C.2 1 LEU 0.2064
|
| 89 |
+
77 O -14.6610 22.5870 3.8580 O.2 1 LEU -0.3942
|
| 90 |
+
78 CB -14.1070 21.0020 6.3830 C.3 1 LEU -0.0101
|
| 91 |
+
79 CG -13.8170 20.7370 7.8670 C.3 1 LEU -0.0425
|
| 92 |
+
80 CD1 -14.7840 19.7160 8.4350 C.3 1 LEU -0.0625
|
| 93 |
+
81 CD2 -12.3870 20.2700 8.0610 C.3 1 LEU -0.0625
|
| 94 |
+
82 N -12.6070 21.7990 3.3540 N.am 1 PRO -0.2498
|
| 95 |
+
83 CA -12.7580 21.9530 1.9030 C.3 1 PRO 0.1338
|
| 96 |
+
84 C -13.7570 20.9500 1.3300 C.2 1 PRO 0.2041
|
| 97 |
+
85 O -13.3610 20.0020 0.6560 O.2 1 PRO -0.3944
|
| 98 |
+
86 CB -11.3540 21.6620 1.3810 C.3 1 PRO -0.0104
|
| 99 |
+
87 CG -10.7780 20.7260 2.3870 C.3 1 PRO -0.0281
|
| 100 |
+
88 CD -11.3380 21.1420 3.7140 C.3 1 PRO 0.0369
|
| 101 |
+
89 N -15.0420 21.1800 1.5900 N.am 1 LEU -0.2637
|
| 102 |
+
90 CA -16.1010 20.2450 1.2300 C.3 1 LEU 0.1312
|
| 103 |
+
91 C -16.9980 20.8040 0.1300 C.2 1 LEU 0.2034
|
| 104 |
+
92 O -17.5940 20.0480 -0.6410 O.2 1 LEU -0.3944
|
| 105 |
+
93 CB -16.9550 19.9350 2.4630 C.3 1 LEU -0.0101
|
| 106 |
+
94 CG -16.2390 19.3470 3.6770 C.3 1 LEU -0.0425
|
| 107 |
+
95 CD1 -17.0990 19.4660 4.9190 C.3 1 LEU -0.0625
|
| 108 |
+
96 CD2 -15.8770 17.8980 3.4220 C.3 1 LEU -0.0625
|
| 109 |
+
97 N -17.0950 22.1300 0.0730 N.am 1 GLU -0.2694
|
| 110 |
+
98 CA -17.9850 22.8190 -0.8610 C.3 1 GLU 0.0959
|
| 111 |
+
99 C -17.8620 22.3200 -2.3030 C.2 1 GLU 0.0602
|
| 112 |
+
100 O -18.8630 22.1830 -3.0080 O.co2 1 GLU -0.5666
|
| 113 |
+
101 CB -17.7350 24.3270 -0.8060 C.3 1 GLU -0.0064
|
| 114 |
+
102 CG -18.0560 24.9560 0.5390 C.3 1 GLU 0.0038
|
| 115 |
+
103 CD -17.3290 26.2690 0.7560 C.2 1 GLU 0.0350
|
| 116 |
+
104 OE1 -17.8730 27.1470 1.4620 O.co2 1 GLU -0.5690
|
| 117 |
+
105 OE2 -16.2060 26.4160 0.2270 O.co2 1 GLU -0.5690
|
| 118 |
+
106 OXT -16.7690 22.0410 -2.7990 O.co2 1 GLU -0.5666
|
| 119 |
+
107 H -10.9218 33.4423 24.6080 H 1 ARG 0.2015
|
| 120 |
+
108 H -12.4558 34.0082 24.2863 H 1 ARG 0.2015
|
| 121 |
+
109 H -12.1726 33.1002 25.6546 H 1 ARG 0.2015
|
| 122 |
+
110 H -11.6448 31.1997 24.3791 H 1 ARG 0.1098
|
| 123 |
+
111 H -13.8332 30.9980 24.8541 H 1 ARG 0.0347
|
| 124 |
+
112 H -14.0019 31.2702 23.0536 H 1 ARG 0.0347
|
| 125 |
+
113 H -14.5481 33.5493 23.4139 H 1 ARG 0.0302
|
| 126 |
+
114 H -14.2327 33.3917 25.1832 H 1 ARG 0.0302
|
| 127 |
+
115 H -16.3377 31.8230 23.6923 H 1 ARG 0.0689
|
| 128 |
+
116 H -16.6468 33.3958 24.5405 H 1 ARG 0.0689
|
| 129 |
+
117 H -15.4495 31.7035 26.4047 H 1 ARG 0.2642
|
| 130 |
+
118 H -18.3809 31.7278 24.4370 H 1 ARG 0.2615
|
| 131 |
+
119 H -19.3185 30.8082 25.6187 H 1 ARG 0.2615
|
| 132 |
+
120 H -16.6593 30.5184 27.9149 H 1 ARG 0.2615
|
| 133 |
+
121 H -18.3488 30.1268 27.5781 H 1 ARG 0.2615
|
| 134 |
+
122 H -9.8013 32.0242 20.4740 H 1 PRO 0.0802
|
| 135 |
+
123 H -8.6209 29.9368 20.7315 H 1 PRO 0.0313
|
| 136 |
+
124 H -9.7221 29.4167 19.5089 H 1 PRO 0.0313
|
| 137 |
+
125 H -9.6863 28.1312 21.8398 H 1 PRO 0.0287
|
| 138 |
+
126 H -11.2124 28.4187 21.0636 H 1 PRO 0.0287
|
| 139 |
+
127 H -11.6426 29.4402 23.1737 H 1 PRO 0.0524
|
| 140 |
+
128 H -10.0108 29.8714 23.4278 H 1 PRO 0.0524
|
| 141 |
+
129 H -10.2680 32.2514 18.3315 H 1 SER 0.1884
|
| 142 |
+
130 H -13.1610 32.3261 17.9116 H 1 SER 0.0823
|
| 143 |
+
131 H -10.9214 33.1760 16.0384 H 1 SER 0.0606
|
| 144 |
+
132 H -11.7160 34.2290 17.2633 H 1 SER 0.0606
|
| 145 |
+
133 H -13.6768 33.8817 16.1195 H 1 SER 0.2097
|
| 146 |
+
134 H -14.3809 31.3233 16.4537 H 1 ARG 0.1883
|
| 147 |
+
135 H -13.1853 28.8508 15.2533 H 1 ARG 0.0800
|
| 148 |
+
136 H -14.9771 27.7531 16.0485 H 1 ARG 0.0313
|
| 149 |
+
137 H -16.1054 29.0239 15.4476 H 1 ARG 0.0313
|
| 150 |
+
138 H -16.2439 30.0093 17.4308 H 1 ARG 0.0301
|
| 151 |
+
139 H -14.4604 29.7581 17.7726 H 1 ARG 0.0301
|
| 152 |
+
140 H -15.3133 28.4929 19.4157 H 1 ARG 0.0689
|
| 153 |
+
141 H -15.3590 27.2767 18.0736 H 1 ARG 0.0689
|
| 154 |
+
142 H -17.8042 28.4044 17.8967 H 1 ARG 0.2642
|
| 155 |
+
143 H -15.9932 27.1652 20.6686 H 1 ARG 0.2615
|
| 156 |
+
144 H -17.4500 26.6710 21.5373 H 1 ARG 0.2615
|
| 157 |
+
145 H -19.6579 27.7680 19.0248 H 1 ARG 0.2615
|
| 158 |
+
146 H -19.5096 27.0098 20.6136 H 1 ARG 0.2615
|
| 159 |
+
147 H -13.7603 31.8451 14.3276 H 1 ASP 0.1884
|
| 160 |
+
148 H -15.6269 31.5530 12.2044 H 1 ASP 0.0819
|
| 161 |
+
149 H -14.5597 33.7898 11.4254 H 1 ASP 0.0478
|
| 162 |
+
150 H -13.4879 33.6126 12.8779 H 1 ASP 0.0478
|
| 163 |
+
151 H -12.1376 31.2058 12.2198 H 1 HIS 0.1885
|
| 164 |
+
152 H -12.0881 31.2297 9.2785 H 1 HIS 0.0817
|
| 165 |
+
153 H -10.3066 32.3161 10.6257 H 1 HIS 0.0420
|
| 166 |
+
154 H -9.6432 30.9693 9.5953 H 1 HIS 0.0420
|
| 167 |
+
155 H -8.2488 29.0830 10.9811 H 1 HIS 0.0729
|
| 168 |
+
156 H -9.3638 30.3435 14.8976 H 1 HIS 0.1199
|
| 169 |
+
157 H -7.8998 28.7452 13.5497 H 1 HIS 0.2361
|
| 170 |
+
158 H -12.5872 28.8678 11.6741 H 1 LEU 0.1883
|
| 171 |
+
159 H -11.1597 26.6703 10.6059 H 1 LEU 0.0800
|
| 172 |
+
160 H -12.7477 25.2464 11.7549 H 1 LEU 0.0315
|
| 173 |
+
161 H -13.8689 26.6666 11.9548 H 1 LEU 0.0315
|
| 174 |
+
162 H -12.1374 27.7657 13.2973 H 1 LEU 0.0298
|
| 175 |
+
163 H -13.9257 26.5791 14.4164 H 1 LEU 0.0232
|
| 176 |
+
164 H -12.9969 25.0615 14.3426 H 1 LEU 0.0232
|
| 177 |
+
165 H -12.4047 26.4208 15.3288 H 1 LEU 0.0232
|
| 178 |
+
166 H -10.7035 25.0990 13.0991 H 1 LEU 0.0232
|
| 179 |
+
167 H -10.1642 26.6468 12.4029 H 1 LEU 0.0232
|
| 180 |
+
168 H -10.2448 26.4454 14.1704 H 1 LEU 0.0232
|
| 181 |
+
169 H -11.2691 25.5751 8.7941 H 1 TYR 0.1885
|
| 182 |
+
170 H -13.8170 25.5661 7.2976 H 1 TYR 0.0821
|
| 183 |
+
171 H -11.1245 26.4355 6.1775 H 1 TYR 0.0453
|
| 184 |
+
172 H -12.6050 27.4765 6.4183 H 1 TYR 0.0453
|
| 185 |
+
173 H -14.6372 26.9908 5.0253 H 1 TYR 0.0530
|
| 186 |
+
174 H -10.8040 25.2749 4.1754 H 1 TYR 0.0530
|
| 187 |
+
175 H -15.3853 26.4630 2.7339 H 1 TYR 0.0525
|
| 188 |
+
176 H -11.5492 24.7528 1.8805 H 1 TYR 0.0525
|
| 189 |
+
177 H -14.8236 25.5745 0.7827 H 1 TYR 0.2458
|
| 190 |
+
178 H -14.3606 23.7421 6.3968 H 1 LEU 0.1883
|
| 191 |
+
179 H -12.1896 21.7444 5.8259 H 1 LEU 0.0800
|
| 192 |
+
180 H -13.9172 20.0641 5.8611 H 1 LEU 0.0315
|
| 193 |
+
181 H -15.1292 21.3770 6.3324 H 1 LEU 0.0315
|
| 194 |
+
182 H -13.9519 21.6750 8.4056 H 1 LEU 0.0298
|
| 195 |
+
183 H -15.8033 20.0899 8.3384 H 1 LEU 0.0232
|
| 196 |
+
184 H -14.6856 18.7795 7.8860 H 1 LEU 0.0232
|
| 197 |
+
185 H -14.5557 19.5474 9.4874 H 1 LEU 0.0232
|
| 198 |
+
186 H -12.2280 19.3484 7.5011 H 1 LEU 0.0232
|
| 199 |
+
187 H -11.7031 21.0383 7.7003 H 1 LEU 0.0232
|
| 200 |
+
188 H -12.2059 20.0889 9.1205 H 1 LEU 0.0232
|
| 201 |
+
189 H -13.1384 22.9352 1.6227 H 1 PRO 0.0802
|
| 202 |
+
190 H -10.7585 22.5686 1.2738 H 1 PRO 0.0313
|
| 203 |
+
191 H -11.3680 21.2323 0.3794 H 1 PRO 0.0313
|
| 204 |
+
192 H -9.6890 20.7719 2.3882 H 1 PRO 0.0287
|
| 205 |
+
193 H -11.0385 19.6929 2.1570 H 1 PRO 0.0287
|
| 206 |
+
194 H -11.4782 20.3010 4.3931 H 1 PRO 0.0524
|
| 207 |
+
195 H -10.6663 21.7995 4.2660 H 1 PRO 0.0524
|
| 208 |
+
196 H -15.2968 22.0479 2.0615 H 1 LEU 0.1883
|
| 209 |
+
197 H -15.6282 19.3366 0.8568 H 1 LEU 0.0800
|
| 210 |
+
198 H -17.6703 19.1765 2.1449 H 1 LEU 0.0315
|
| 211 |
+
199 H -17.3586 20.8925 2.7922 H 1 LEU 0.0315
|
| 212 |
+
200 H -15.3225 19.9134 3.8421 H 1 LEU 0.0298
|
| 213 |
+
201 H -17.3131 20.5172 5.1118 H 1 LEU 0.0232
|
| 214 |
+
202 H -18.0332 18.9258 4.7656 H 1 LEU 0.0232
|
| 215 |
+
203 H -16.5671 19.0403 5.7698 H 1 LEU 0.0232
|
| 216 |
+
204 H -16.7852 17.3260 3.2318 H 1 LEU 0.0232
|
| 217 |
+
205 H -15.2190 17.8363 2.5552 H 1 LEU 0.0232
|
| 218 |
+
206 H -15.3674 17.4929 4.2962 H 1 LEU 0.0232
|
| 219 |
+
207 H -16.5247 22.6893 0.7073 H 1 GLU 0.1875
|
| 220 |
+
208 H -19.0025 22.5935 -0.5417 H 1 GLU 0.0727
|
| 221 |
+
209 H -18.3885 24.7909 -1.5448 H 1 GLU 0.0323
|
| 222 |
+
210 H -16.6731 24.4864 -0.9930 H 1 GLU 0.0323
|
| 223 |
+
211 H -17.7379 24.2633 1.3181 H 1 GLU 0.0432
|
| 224 |
+
212 H -19.1270 25.1563 0.5690 H 1 GLU 0.0432
|
| 225 |
+
@<TRIPOS>BOND
|
| 226 |
+
1 1 2 1
|
| 227 |
+
2 2 3 1
|
| 228 |
+
3 2 5 1
|
| 229 |
+
4 3 4 2
|
| 230 |
+
5 3 12 am
|
| 231 |
+
6 5 6 1
|
| 232 |
+
7 6 7 1
|
| 233 |
+
8 7 8 1
|
| 234 |
+
9 8 9 ar
|
| 235 |
+
10 9 10 ar
|
| 236 |
+
11 9 11 ar
|
| 237 |
+
12 12 13 1
|
| 238 |
+
13 12 18 1
|
| 239 |
+
14 13 14 1
|
| 240 |
+
15 13 16 1
|
| 241 |
+
16 14 15 2
|
| 242 |
+
17 14 19 am
|
| 243 |
+
18 16 17 1
|
| 244 |
+
19 17 18 1
|
| 245 |
+
20 19 20 1
|
| 246 |
+
21 20 21 1
|
| 247 |
+
22 20 23 1
|
| 248 |
+
23 21 22 2
|
| 249 |
+
24 21 25 am
|
| 250 |
+
25 23 24 1
|
| 251 |
+
26 25 26 1
|
| 252 |
+
27 26 27 1
|
| 253 |
+
28 26 29 1
|
| 254 |
+
29 27 28 2
|
| 255 |
+
30 27 36 am
|
| 256 |
+
31 29 30 1
|
| 257 |
+
32 30 31 1
|
| 258 |
+
33 31 32 1
|
| 259 |
+
34 32 33 ar
|
| 260 |
+
35 33 34 ar
|
| 261 |
+
36 33 35 ar
|
| 262 |
+
37 36 37 1
|
| 263 |
+
38 37 38 1
|
| 264 |
+
39 37 40 1
|
| 265 |
+
40 38 39 2
|
| 266 |
+
41 38 44 am
|
| 267 |
+
42 40 41 1
|
| 268 |
+
43 41 42 ar
|
| 269 |
+
44 41 43 ar
|
| 270 |
+
45 44 45 1
|
| 271 |
+
46 45 46 1
|
| 272 |
+
47 45 48 1
|
| 273 |
+
48 46 47 2
|
| 274 |
+
49 46 54 am
|
| 275 |
+
50 48 49 1
|
| 276 |
+
51 49 50 1
|
| 277 |
+
52 49 51 2
|
| 278 |
+
53 50 52 2
|
| 279 |
+
54 51 53 1
|
| 280 |
+
55 52 53 1
|
| 281 |
+
56 54 55 1
|
| 282 |
+
57 55 56 1
|
| 283 |
+
58 55 58 1
|
| 284 |
+
59 56 57 2
|
| 285 |
+
60 56 62 am
|
| 286 |
+
61 58 59 1
|
| 287 |
+
62 59 60 1
|
| 288 |
+
63 59 61 1
|
| 289 |
+
64 62 63 1
|
| 290 |
+
65 63 64 1
|
| 291 |
+
66 63 66 1
|
| 292 |
+
67 64 65 2
|
| 293 |
+
68 64 74 am
|
| 294 |
+
69 66 67 1
|
| 295 |
+
70 67 68 ar
|
| 296 |
+
71 67 69 ar
|
| 297 |
+
72 68 70 ar
|
| 298 |
+
73 69 71 ar
|
| 299 |
+
74 70 72 ar
|
| 300 |
+
75 71 72 ar
|
| 301 |
+
76 72 73 1
|
| 302 |
+
77 74 75 1
|
| 303 |
+
78 75 76 1
|
| 304 |
+
79 75 78 1
|
| 305 |
+
80 76 77 2
|
| 306 |
+
81 76 82 am
|
| 307 |
+
82 78 79 1
|
| 308 |
+
83 79 80 1
|
| 309 |
+
84 79 81 1
|
| 310 |
+
85 82 83 1
|
| 311 |
+
86 82 88 1
|
| 312 |
+
87 83 84 1
|
| 313 |
+
88 83 86 1
|
| 314 |
+
89 84 85 2
|
| 315 |
+
90 84 89 am
|
| 316 |
+
91 86 87 1
|
| 317 |
+
92 87 88 1
|
| 318 |
+
93 89 90 1
|
| 319 |
+
94 90 91 1
|
| 320 |
+
95 90 93 1
|
| 321 |
+
96 91 92 2
|
| 322 |
+
97 91 97 am
|
| 323 |
+
98 93 94 1
|
| 324 |
+
99 94 95 1
|
| 325 |
+
100 94 96 1
|
| 326 |
+
101 97 98 1
|
| 327 |
+
102 98 99 1
|
| 328 |
+
103 98 101 1
|
| 329 |
+
104 99 100 ar
|
| 330 |
+
105 99 106 ar
|
| 331 |
+
106 101 102 1
|
| 332 |
+
107 102 103 1
|
| 333 |
+
108 103 104 ar
|
| 334 |
+
109 103 105 ar
|
| 335 |
+
110 1 107 1
|
| 336 |
+
111 1 108 1
|
| 337 |
+
112 1 109 1
|
| 338 |
+
113 2 110 1
|
| 339 |
+
114 5 111 1
|
| 340 |
+
115 5 112 1
|
| 341 |
+
116 6 113 1
|
| 342 |
+
117 6 114 1
|
| 343 |
+
118 7 115 1
|
| 344 |
+
119 7 116 1
|
| 345 |
+
120 8 117 1
|
| 346 |
+
121 10 118 1
|
| 347 |
+
122 10 119 1
|
| 348 |
+
123 11 120 1
|
| 349 |
+
124 11 121 1
|
| 350 |
+
125 13 122 1
|
| 351 |
+
126 16 123 1
|
| 352 |
+
127 16 124 1
|
| 353 |
+
128 17 125 1
|
| 354 |
+
129 17 126 1
|
| 355 |
+
130 18 127 1
|
| 356 |
+
131 18 128 1
|
| 357 |
+
132 19 129 1
|
| 358 |
+
133 20 130 1
|
| 359 |
+
134 23 131 1
|
| 360 |
+
135 23 132 1
|
| 361 |
+
136 24 133 1
|
| 362 |
+
137 25 134 1
|
| 363 |
+
138 26 135 1
|
| 364 |
+
139 29 136 1
|
| 365 |
+
140 29 137 1
|
| 366 |
+
141 30 138 1
|
| 367 |
+
142 30 139 1
|
| 368 |
+
143 31 140 1
|
| 369 |
+
144 31 141 1
|
| 370 |
+
145 32 142 1
|
| 371 |
+
146 34 143 1
|
| 372 |
+
147 34 144 1
|
| 373 |
+
148 35 145 1
|
| 374 |
+
149 35 146 1
|
| 375 |
+
150 36 147 1
|
| 376 |
+
151 37 148 1
|
| 377 |
+
152 40 149 1
|
| 378 |
+
153 40 150 1
|
| 379 |
+
154 44 151 1
|
| 380 |
+
155 45 152 1
|
| 381 |
+
156 48 153 1
|
| 382 |
+
157 48 154 1
|
| 383 |
+
158 51 155 1
|
| 384 |
+
159 52 156 1
|
| 385 |
+
160 53 157 1
|
| 386 |
+
161 54 158 1
|
| 387 |
+
162 55 159 1
|
| 388 |
+
163 58 160 1
|
| 389 |
+
164 58 161 1
|
| 390 |
+
165 59 162 1
|
| 391 |
+
166 60 163 1
|
| 392 |
+
167 60 164 1
|
| 393 |
+
168 60 165 1
|
| 394 |
+
169 61 166 1
|
| 395 |
+
170 61 167 1
|
| 396 |
+
171 61 168 1
|
| 397 |
+
172 62 169 1
|
| 398 |
+
173 63 170 1
|
| 399 |
+
174 66 171 1
|
| 400 |
+
175 66 172 1
|
| 401 |
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176 68 173 1
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|
| 113 |
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|
| 114 |
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|
| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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| 185 |
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| 186 |
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| 187 |
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| 188 |
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 207 |
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| 209 |
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| 210 |
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| 211 |
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| 212 |
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| 213 |
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| 214 |
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| 215 |
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| 216 |
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| 217 |
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| 225 |
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| 226 |
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| 227 |
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| 228 |
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| 229 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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| 238 |
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| 239 |
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21 22 2 0 0 0
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| 240 |
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21 25 1 0 0 0
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| 241 |
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23 24 1 0 0 0
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| 242 |
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25 26 1 0 0 0
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| 243 |
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26 27 1 0 0 0
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| 244 |
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26 29 1 0 0 0
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| 245 |
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27 28 2 0 0 0
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| 246 |
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27 36 1 0 0 0
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| 247 |
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29 30 1 0 0 0
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| 248 |
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| 249 |
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| 250 |
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| 251 |
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| 252 |
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| 253 |
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| 254 |
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| 255 |
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| 256 |
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| 315 |
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| 324 |
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| 325 |
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| 327 |
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1108 1 0 0 0
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| 328 |
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1109 1 0 0 0
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| 335 |
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| 337 |
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| 343 |
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| 362 |
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35143 1 0 0 0
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| 363 |
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| 364 |
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36145 1 0 0 0
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| 365 |
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37146 1 0 0 0
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| 366 |
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40147 1 0 0 0
|
| 367 |
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40148 1 0 0 0
|
| 368 |
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43149 1 0 0 0
|
| 369 |
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44150 1 0 0 0
|
| 370 |
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45151 1 0 0 0
|
| 371 |
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48152 1 0 0 0
|
| 372 |
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48153 1 0 0 0
|
| 373 |
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51154 1 0 0 0
|
| 374 |
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52155 1 0 0 0
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| 375 |
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54156 1 0 0 0
|
| 376 |
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55157 1 0 0 0
|
| 377 |
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58158 1 0 0 0
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| 378 |
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58159 1 0 0 0
|
| 379 |
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59160 1 0 0 0
|
| 380 |
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60161 1 0 0 0
|
| 381 |
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60162 1 0 0 0
|
| 382 |
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60163 1 0 0 0
|
| 383 |
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61164 1 0 0 0
|
| 384 |
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61165 1 0 0 0
|
| 385 |
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61166 1 0 0 0
|
| 386 |
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62167 1 0 0 0
|
| 387 |
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63168 1 0 0 0
|
| 388 |
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66169 1 0 0 0
|
| 389 |
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66170 1 0 0 0
|
| 390 |
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68171 1 0 0 0
|
| 391 |
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69172 1 0 0 0
|
| 392 |
+
70173 1 0 0 0
|
| 393 |
+
71174 1 0 0 0
|
| 394 |
+
73175 1 0 0 0
|
| 395 |
+
74176 1 0 0 0
|
| 396 |
+
75177 1 0 0 0
|
| 397 |
+
78178 1 0 0 0
|
| 398 |
+
78179 1 0 0 0
|
| 399 |
+
79180 1 0 0 0
|
| 400 |
+
80181 1 0 0 0
|
| 401 |
+
80182 1 0 0 0
|
| 402 |
+
80183 1 0 0 0
|
| 403 |
+
81184 1 0 0 0
|
| 404 |
+
81185 1 0 0 0
|
| 405 |
+
81186 1 0 0 0
|
| 406 |
+
83187 1 0 0 0
|
| 407 |
+
86188 1 0 0 0
|
| 408 |
+
86189 1 0 0 0
|
| 409 |
+
87190 1 0 0 0
|
| 410 |
+
87191 1 0 0 0
|
| 411 |
+
88192 1 0 0 0
|
| 412 |
+
88193 1 0 0 0
|
| 413 |
+
89194 1 0 0 0
|
| 414 |
+
90195 1 0 0 0
|
| 415 |
+
93196 1 0 0 0
|
| 416 |
+
93197 1 0 0 0
|
| 417 |
+
94198 1 0 0 0
|
| 418 |
+
95199 1 0 0 0
|
| 419 |
+
95200 1 0 0 0
|
| 420 |
+
95201 1 0 0 0
|
| 421 |
+
96202 1 0 0 0
|
| 422 |
+
96203 1 0 0 0
|
| 423 |
+
96204 1 0 0 0
|
| 424 |
+
97205 1 0 0 0
|
| 425 |
+
98206 1 0 0 0
|
| 426 |
+
101207 1 0 0 0
|
| 427 |
+
101208 1 0 0 0
|
| 428 |
+
102209 1 0 0 0
|
| 429 |
+
102210 1 0 0 0
|
| 430 |
+
104211 1 0 0 0
|
| 431 |
+
106212 1 0 0 0
|
| 432 |
+
M END
|
| 433 |
+
$$$$
|
2xs0/2xs0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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2xs0/2xs0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
2y6c/2y6c_ligand.mol2
ADDED
|
@@ -0,0 +1,102 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:07 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2y6c_ligand
|
| 7 |
+
42 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -7.4670 -16.5450 -7.9980 N.am 1 TQI -0.2297
|
| 14 |
+
2 CA -7.6760 -17.5620 -9.0380 C.3 1 TQI 0.0940
|
| 15 |
+
3 C -8.4250 -18.6510 -8.3240 C.2 1 TQI 0.0576
|
| 16 |
+
4 O -8.3470 -18.9350 -7.1370 O.co2 1 TQI -0.5669
|
| 17 |
+
5 CB -6.3060 -18.0680 -9.4120 C.3 1 TQI -0.0048
|
| 18 |
+
6 CG -6.1650 -19.4730 -9.0250 C.2 1 TQI -0.0428
|
| 19 |
+
7 CD1 -5.9190 -19.9620 -7.7590 C.2 1 TQI 0.0166
|
| 20 |
+
8 CD2 -6.2660 -20.5800 -9.9060 C.ar 1 TQI -0.0214
|
| 21 |
+
9 NE1 -5.8690 -21.3190 -7.8610 N.pl3 1 TQI -0.2891
|
| 22 |
+
10 CE2 -6.0750 -21.7220 -9.1530 C.ar 1 TQI 0.0603
|
| 23 |
+
11 CE3 -6.5020 -20.6740 -11.2640 C.ar 1 TQI -0.0747
|
| 24 |
+
12 CZ2 -6.1010 -22.9950 -9.6680 C.ar 1 TQI -0.0443
|
| 25 |
+
13 CZ3 -6.5320 -21.9420 -11.7910 C.ar 1 TQI -0.0792
|
| 26 |
+
14 CH2 -6.3390 -23.0620 -11.0210 C.ar 1 TQI -0.0768
|
| 27 |
+
15 OXT -9.2470 -19.2920 -9.1710 O.co2 1 TQI -0.5669
|
| 28 |
+
16 S1 -8.5570 -15.2350 -8.0160 S.o2 1 TQI 0.0765
|
| 29 |
+
17 C2 -11.4020 -16.3180 -5.4110 C.ar 1 TQI 0.0631
|
| 30 |
+
18 C3 -11.5360 -16.2510 -3.9310 C.3 1 TQI 0.3761
|
| 31 |
+
19 C7 -10.0640 -15.8720 -7.3100 C.ar 1 TQI 0.1370
|
| 32 |
+
20 C8 -10.2360 -15.8320 -5.9510 C.ar 1 TQI -0.0047
|
| 33 |
+
21 O14 -8.9010 -14.8840 -9.3830 O.2 1 TQI -0.1496
|
| 34 |
+
22 O15 -8.0470 -14.2100 -7.1340 O.2 1 TQI -0.1496
|
| 35 |
+
23 C16 -12.3870 -16.8310 -6.2340 C.ar 1 TQI 0.0739
|
| 36 |
+
24 C19 -11.0340 -16.3800 -8.1400 C.ar 1 TQI -0.0069
|
| 37 |
+
25 F20 -10.4960 -15.5990 -3.3520 F 1 TQI -0.2214
|
| 38 |
+
26 F21 -11.5330 -17.4750 -3.3460 F 1 TQI -0.2214
|
| 39 |
+
27 F22 -12.6620 -15.5950 -3.5330 F 1 TQI -0.2214
|
| 40 |
+
28 C23 -12.2040 -16.8600 -7.5980 C.ar 1 TQI -0.0161
|
| 41 |
+
29 CL -13.8760 -17.4530 -5.5980 Cl 1 TQI -0.0419
|
| 42 |
+
30 H -6.7178 -16.6184 -7.3097 H 1 TQI 0.1699
|
| 43 |
+
31 H -8.2010 -17.2117 -9.9267 H 1 TQI 0.0694
|
| 44 |
+
32 H -5.5523 -17.4766 -8.8922 H 1 TQI 0.0386
|
| 45 |
+
33 H -6.1742 -17.9792 -10.4904 H 1 TQI 0.0386
|
| 46 |
+
34 H -5.7893 -19.3743 -6.8502 H 1 TQI 0.0795
|
| 47 |
+
35 H -5.7004 -21.9513 -7.0786 H 1 TQI 0.2216
|
| 48 |
+
36 H -6.6560 -19.7903 -11.8833 H 1 TQI 0.0540
|
| 49 |
+
37 H -5.9454 -23.8816 -9.0534 H 1 TQI 0.0541
|
| 50 |
+
38 H -6.7156 -22.0633 -12.8586 H 1 TQI 0.0510
|
| 51 |
+
39 H -6.3757 -24.0406 -11.4996 H 1 TQI 0.0530
|
| 52 |
+
40 H -9.4585 -15.4203 -5.3075 H 1 TQI 0.0870
|
| 53 |
+
41 H -10.8780 -16.4025 -9.2185 H 1 TQI 0.0873
|
| 54 |
+
42 H -12.9829 -17.2616 -8.2461 H 1 TQI 0.0704
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 2 1
|
| 57 |
+
2 16 1 am
|
| 58 |
+
3 2 3 1
|
| 59 |
+
4 2 5 1
|
| 60 |
+
5 3 4 ar
|
| 61 |
+
6 3 15 ar
|
| 62 |
+
7 5 6 1
|
| 63 |
+
8 6 7 2
|
| 64 |
+
9 6 8 1
|
| 65 |
+
10 7 9 1
|
| 66 |
+
11 8 10 ar
|
| 67 |
+
12 8 11 ar
|
| 68 |
+
13 10 9 1
|
| 69 |
+
14 10 12 ar
|
| 70 |
+
15 11 13 ar
|
| 71 |
+
16 12 14 ar
|
| 72 |
+
17 13 14 ar
|
| 73 |
+
18 19 16 1
|
| 74 |
+
19 16 21 2
|
| 75 |
+
20 16 22 2
|
| 76 |
+
21 17 18 1
|
| 77 |
+
22 20 17 ar
|
| 78 |
+
23 17 23 ar
|
| 79 |
+
24 18 25 1
|
| 80 |
+
25 18 26 1
|
| 81 |
+
26 18 27 1
|
| 82 |
+
27 19 20 ar
|
| 83 |
+
28 19 24 ar
|
| 84 |
+
29 23 28 ar
|
| 85 |
+
30 23 29 1
|
| 86 |
+
31 24 28 ar
|
| 87 |
+
32 1 30 1
|
| 88 |
+
33 2 31 1
|
| 89 |
+
34 5 32 1
|
| 90 |
+
35 5 33 1
|
| 91 |
+
36 7 34 1
|
| 92 |
+
37 9 35 1
|
| 93 |
+
38 11 36 1
|
| 94 |
+
39 12 37 1
|
| 95 |
+
40 13 38 1
|
| 96 |
+
41 14 39 1
|
| 97 |
+
42 20 40 1
|
| 98 |
+
43 24 41 1
|
| 99 |
+
44 28 42 1
|
| 100 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 101 |
+
1 TQI 1
|
| 102 |
+
|
2y6c/2y6c_ligand.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2y6c_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.4670 -16.5450 -7.9980 N 0 0 0 0 0
|
| 6 |
+
-7.6760 -17.5620 -9.0380 C 0 0 0 0 0
|
| 7 |
+
-8.4250 -18.6510 -8.3240 C 0 0 0 0 0
|
| 8 |
+
-8.3470 -18.9350 -7.1370 O 0 0 0 0 0
|
| 9 |
+
-6.3060 -18.0680 -9.4120 C 0 0 0 0 0
|
| 10 |
+
-6.1650 -19.4730 -9.0250 C 0 0 0 0 0
|
| 11 |
+
-5.9190 -19.9620 -7.7590 C 0 0 0 0 0
|
| 12 |
+
-6.2660 -20.5800 -9.9060 C 0 0 0 0 0
|
| 13 |
+
-5.8690 -21.3190 -7.8610 N 0 0 0 0 0
|
| 14 |
+
-6.0750 -21.7220 -9.1530 C 0 0 0 0 0
|
| 15 |
+
-6.5020 -20.6740 -11.2640 C 0 0 0 0 0
|
| 16 |
+
-6.1010 -22.9950 -9.6680 C 0 0 0 0 0
|
| 17 |
+
-6.5320 -21.9420 -11.7910 C 0 0 0 0 0
|
| 18 |
+
-6.3390 -23.0620 -11.0210 C 0 0 0 0 0
|
| 19 |
+
-9.2470 -19.2920 -9.1710 O 0 0 0 0 0
|
| 20 |
+
-8.5570 -15.2350 -8.0160 S 0 0 0 0 0
|
| 21 |
+
-11.4020 -16.3180 -5.4110 C 0 0 0 0 0
|
| 22 |
+
-11.5360 -16.2510 -3.9310 C 0 0 0 0 0
|
| 23 |
+
-10.0640 -15.8720 -7.3100 C 0 0 0 0 0
|
| 24 |
+
-10.2360 -15.8320 -5.9510 C 0 0 0 0 0
|
| 25 |
+
-8.9010 -14.8840 -9.3830 O 0 0 0 0 0
|
| 26 |
+
-8.0470 -14.2100 -7.1340 O 0 0 0 0 0
|
| 27 |
+
-12.3870 -16.8310 -6.2340 C 0 0 0 0 0
|
| 28 |
+
-11.0340 -16.3800 -8.1400 C 0 0 0 0 0
|
| 29 |
+
-10.4960 -15.5990 -3.3520 F 0 0 0 0 0
|
| 30 |
+
-11.5330 -17.4750 -3.3460 F 0 0 0 0 0
|
| 31 |
+
-12.6620 -15.5950 -3.5330 F 0 0 0 0 0
|
| 32 |
+
-12.2040 -16.8600 -7.5980 C 0 0 0 0 0
|
| 33 |
+
-13.8760 -17.4530 -5.5980 Cl 0 0 0 0 0
|
| 34 |
+
-6.7178 -16.6184 -7.3097 H 0 0 0 0 0
|
| 35 |
+
-8.2010 -17.2117 -9.9267 H 0 0 0 0 0
|
| 36 |
+
-5.5523 -17.4766 -8.8922 H 0 0 0 0 0
|
| 37 |
+
-6.1742 -17.9792 -10.4904 H 0 0 0 0 0
|
| 38 |
+
-5.7893 -19.3743 -6.8502 H 0 0 0 0 0
|
| 39 |
+
-6.6560 -19.7903 -11.8833 H 0 0 0 0 0
|
| 40 |
+
-5.9454 -23.8816 -9.0534 H 0 0 0 0 0
|
| 41 |
+
-6.7156 -22.0633 -12.8586 H 0 0 0 0 0
|
| 42 |
+
-6.3757 -24.0406 -11.4996 H 0 0 0 0 0
|
| 43 |
+
-9.1550 -18.9168 -10.0499 H 0 0 0 0 0
|
| 44 |
+
-9.4585 -15.4203 -5.3075 H 0 0 0 0 0
|
| 45 |
+
-10.8780 -16.4025 -9.2185 H 0 0 0 0 0
|
| 46 |
+
-12.9829 -17.2616 -8.2461 H 0 0 0 0 0
|
| 47 |
+
1 2 1 0 0 0
|
| 48 |
+
16 1 1 0 0 0
|
| 49 |
+
2 3 1 0 0 0
|
| 50 |
+
2 5 1 0 0 0
|
| 51 |
+
3 4 2 0 0 0
|
| 52 |
+
3 15 1 0 0 0
|
| 53 |
+
5 6 1 0 0 0
|
| 54 |
+
6 7 4 0 0 0
|
| 55 |
+
6 8 4 0 0 0
|
| 56 |
+
7 9 4 0 0 0
|
| 57 |
+
8 10 4 0 0 0
|
| 58 |
+
8 11 4 0 0 0
|
| 59 |
+
10 9 4 0 0 0
|
| 60 |
+
10 12 4 0 0 0
|
| 61 |
+
11 13 4 0 0 0
|
| 62 |
+
12 14 4 0 0 0
|
| 63 |
+
13 14 4 0 0 0
|
| 64 |
+
19 16 1 0 0 0
|
| 65 |
+
16 21 2 0 0 0
|
| 66 |
+
16 22 2 0 0 0
|
| 67 |
+
17 18 1 0 0 0
|
| 68 |
+
20 17 4 0 0 0
|
| 69 |
+
17 23 4 0 0 0
|
| 70 |
+
18 25 1 0 0 0
|
| 71 |
+
18 26 1 0 0 0
|
| 72 |
+
18 27 1 0 0 0
|
| 73 |
+
19 20 4 0 0 0
|
| 74 |
+
19 24 4 0 0 0
|
| 75 |
+
23 28 4 0 0 0
|
| 76 |
+
23 29 1 0 0 0
|
| 77 |
+
24 28 4 0 0 0
|
| 78 |
+
1 30 1 0 0 0
|
| 79 |
+
2 31 1 0 0 0
|
| 80 |
+
5 32 1 0 0 0
|
| 81 |
+
5 33 1 0 0 0
|
| 82 |
+
7 34 1 0 0 0
|
| 83 |
+
11 35 1 0 0 0
|
| 84 |
+
12 36 1 0 0 0
|
| 85 |
+
13 37 1 0 0 0
|
| 86 |
+
14 38 1 0 0 0
|
| 87 |
+
15 39 1 0 0 0
|
| 88 |
+
20 40 1 0 0 0
|
| 89 |
+
24 41 1 0 0 0
|
| 90 |
+
28 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
2y6c/2y6c_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2y6c/2y6c_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|