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Browse files- .gitattributes +3 -0
- 5j86_ligand_25_521_dock/MCpath17.xyz +1532 -0
- 5j86_ligand_25_521_dock/MCpath25.xyz +15 -0
- 5j86_ligand_25_521_dock/MCpath34.xyz +5 -0
- 5j86_ligand_25_521_dock/Pro_lig17.h5md +3 -0
- 5j86_ligand_25_521_dock/Pro_lig25.h5md +3 -0
- 5j86_ligand_25_521_dock/Pro_lig34.h5md +3 -0
- 5j86_ligand_25_521_dock/ligand.mol2 +123 -0
- 5j86_ligand_25_521_dock/pro_lig_topology.pdb +0 -0
- 5j86_ligand_25_521_dock/protein.pdb +0 -0
- 5j86_ligand_25_521_dock/system.pdb +0 -0
.gitattributes
CHANGED
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@@ -417,3 +417,6 @@
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| 417 |
5j6m_ligand_19_688_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 418 |
5j6m_ligand_19_688_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 419 |
5j6m_ligand_19_688_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 417 |
5j6m_ligand_19_688_dock/Pro_lig7.h5md filter=lfs diff=lfs merge=lfs -text
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| 418 |
5j6m_ligand_19_688_dock/Pro_lig8.h5md filter=lfs diff=lfs merge=lfs -text
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| 419 |
5j6m_ligand_19_688_dock/Pro_lig9.h5md filter=lfs diff=lfs merge=lfs -text
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| 420 |
+
5j86_ligand_25_521_dock/Pro_lig17.h5md filter=lfs diff=lfs merge=lfs -text
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| 421 |
+
5j86_ligand_25_521_dock/Pro_lig25.h5md filter=lfs diff=lfs merge=lfs -text
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| 422 |
+
5j86_ligand_25_521_dock/Pro_lig34.h5md filter=lfs diff=lfs merge=lfs -text
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5j86_ligand_25_521_dock/MCpath17.xyz
ADDED
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@@ -0,0 +1,1532 @@
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|
| 1 |
+
1530
|
| 2 |
+
1530
|
| 3 |
+
S 46.5777 41.7131 50.1961
|
| 4 |
+
S 46.6048 41.6995 50.1797
|
| 5 |
+
S 46.6469 41.6861 50.1772
|
| 6 |
+
S 46.6406 41.7036 50.1708
|
| 7 |
+
S 46.6265 41.7721 50.1469
|
| 8 |
+
S 46.5755 41.7928 50.1610
|
| 9 |
+
S 46.6053 41.7672 50.1545
|
| 10 |
+
S 46.6046 41.6527 50.1517
|
| 11 |
+
S 46.5037 41.5285 50.2242
|
| 12 |
+
S 46.5570 41.4315 50.2944
|
| 13 |
+
S 46.6208 41.4063 50.3901
|
| 14 |
+
S 46.5887 41.3890 50.3984
|
| 15 |
+
S 46.6299 41.3420 50.3806
|
| 16 |
+
S 46.6709 41.3737 50.3360
|
| 17 |
+
S 46.6817 41.5549 50.2506
|
| 18 |
+
S 46.7128 41.5975 50.1928
|
| 19 |
+
S 46.7249 41.5776 50.1557
|
| 20 |
+
S 46.6737 41.6457 50.1640
|
| 21 |
+
S 46.5436 41.6628 50.2161
|
| 22 |
+
S 46.4696 41.6755 50.2634
|
| 23 |
+
S 46.4751 41.7169 50.3792
|
| 24 |
+
S 46.5288 41.7602 50.4223
|
| 25 |
+
S 46.6204 41.8250 50.3745
|
| 26 |
+
S 46.6767 41.8537 50.3085
|
| 27 |
+
S 46.6404 41.8578 50.3513
|
| 28 |
+
S 46.6233 41.8010 50.4015
|
| 29 |
+
S 46.6075 41.6279 50.4481
|
| 30 |
+
S 46.4993 41.5320 50.4812
|
| 31 |
+
S 46.4550 41.5478 50.4549
|
| 32 |
+
S 46.4065 41.5711 50.5385
|
| 33 |
+
S 46.3922 41.6081 50.5669
|
| 34 |
+
S 46.4775 41.7713 50.6131
|
| 35 |
+
S 46.5453 41.7789 50.6506
|
| 36 |
+
S 46.4675 41.6558 50.5944
|
| 37 |
+
S 46.5108 41.6064 50.5888
|
| 38 |
+
S 46.5521 41.5249 50.5766
|
| 39 |
+
S 46.5449 41.5108 50.5380
|
| 40 |
+
S 46.5175 41.4760 50.5823
|
| 41 |
+
S 46.5214 41.4573 50.6044
|
| 42 |
+
S 46.5567 41.4017 50.5445
|
| 43 |
+
S 46.6500 41.3747 50.6276
|
| 44 |
+
S 46.6572 41.4268 50.7183
|
| 45 |
+
S 46.6555 41.3938 50.7779
|
| 46 |
+
S 46.7060 41.3814 50.7425
|
| 47 |
+
S 46.7543 41.3718 50.7432
|
| 48 |
+
S 46.7591 41.2855 50.7252
|
| 49 |
+
S 46.7083 41.2432 50.6046
|
| 50 |
+
S 46.5874 41.1885 50.4372
|
| 51 |
+
S 46.5418 41.1867 50.2519
|
| 52 |
+
S 46.4798 41.1828 50.1621
|
| 53 |
+
S 46.3763 41.2912 50.1441
|
| 54 |
+
S 46.3330 41.3981 50.2311
|
| 55 |
+
S 46.3091 41.4519 50.3199
|
| 56 |
+
S 46.3357 41.5586 50.3778
|
| 57 |
+
S 46.4779 41.5985 50.4416
|
| 58 |
+
S 46.5406 41.4929 50.4591
|
| 59 |
+
S 46.4716 41.3488 50.5615
|
| 60 |
+
S 46.4374 41.2842 50.5822
|
| 61 |
+
S 46.4162 41.2624 50.5733
|
| 62 |
+
S 46.4302 41.3569 50.7326
|
| 63 |
+
S 46.4259 41.5492 50.7897
|
| 64 |
+
S 46.3990 41.6712 50.6940
|
| 65 |
+
S 46.4369 41.6790 50.6857
|
| 66 |
+
S 46.5078 41.6941 50.6637
|
| 67 |
+
S 46.4594 41.6475 50.6379
|
| 68 |
+
S 46.3697 41.6491 50.6913
|
| 69 |
+
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S 49.5064 40.3006 47.3864
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S 49.6350 40.0536 47.2644
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S 49.7183 39.7433 47.1700
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S 49.7255 39.6804 47.1615
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S 49.7887 39.5900 47.1642
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S 49.9109 39.4941 47.2629
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S 50.6065 39.2424 47.6037
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S 50.9761 39.0748 47.7888
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S 51.1185 38.9247 47.9784
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S 51.0299 38.8463 48.1974
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S 50.9401 38.8161 48.1867
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S 50.8179 38.8416 48.1630
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S 50.7405 38.9355 48.0976
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S 50.6391 39.0311 48.0755
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S 50.5616 39.1608 48.0188
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S 50.4764 39.3126 48.1604
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S 50.5139 39.5233 48.3360
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S 50.5181 39.6852 48.4670
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S 50.5521 39.8449 48.5082
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S 50.5545 39.9723 48.6474
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S 50.5312 40.1409 48.8083
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S 50.6083 40.3466 48.8465
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| 999 |
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S 50.6253 40.6450 48.7990
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S 52.3217 35.2789 50.1782
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S 52.4260 35.3433 50.2328
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S 52.4668 35.4150 50.2783
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|
5j86_ligand_25_521_dock/MCpath25.xyz
ADDED
|
@@ -0,0 +1,15 @@
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
13
|
| 2 |
+
13
|
| 3 |
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|
| 4 |
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|
| 5 |
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|
| 6 |
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|
| 7 |
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|
| 8 |
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|
| 9 |
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|
| 10 |
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|
| 11 |
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|
| 12 |
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|
| 13 |
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|
| 14 |
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|
| 15 |
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S 46.3640 41.8950 49.8696
|
5j86_ligand_25_521_dock/MCpath34.xyz
ADDED
|
@@ -0,0 +1,5 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
3
|
| 2 |
+
3
|
| 3 |
+
S 46.4728 42.1291 49.5725
|
| 4 |
+
S 46.4725 42.0441 49.6480
|
| 5 |
+
S 46.4687 41.9482 49.7824
|
5j86_ligand_25_521_dock/Pro_lig17.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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| 2 |
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oid sha256:6690213bc7695e83856a0f509bd63571a67c38d766e7fea7dd4702d5fcc5e4d7
|
| 3 |
+
size 62840112
|
5j86_ligand_25_521_dock/Pro_lig25.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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oid sha256:58ab86ce1a66b3fbc0bb495086ae18e637b1aa85e811529216de9f3a941cb6e2
|
| 3 |
+
size 606072
|
5j86_ligand_25_521_dock/Pro_lig34.h5md
ADDED
|
@@ -0,0 +1,3 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
version https://git-lfs.github.com/spec/v1
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oid sha256:49c32a8e7c0d29daac58514d89593e51c70abbaad5f5036f1dab109608792736
|
| 3 |
+
size 196872
|
5j86_ligand_25_521_dock/ligand.mol2
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
@<TRIPOS>MOLECULE
|
| 2 |
+
5j86_ligand_25_521_dock.mol2
|
| 3 |
+
54 57 1 0 0
|
| 4 |
+
SMALL
|
| 5 |
+
NO_CHARGES
|
| 6 |
+
|
| 7 |
+
|
| 8 |
+
@<TRIPOS>ATOM
|
| 9 |
+
1 C1 32.8400 24.7110 32.2910 C.ar 1 UNN 0.0000
|
| 10 |
+
2 C2 31.8090 29.4250 31.2000 C.ar 1 UNN 0.0000
|
| 11 |
+
3 C3 30.6390 29.0290 31.7920 C.ar 1 UNN 0.0000
|
| 12 |
+
4 C7 33.0310 29.0620 31.7370 C.ar 1 UNN 0.0000
|
| 13 |
+
5 C8 31.9090 26.8020 34.5040 C.2 1 UNN 0.0000
|
| 14 |
+
6 C14 32.5330 25.0710 35.7600 C.2 1 UNN 0.0000
|
| 15 |
+
7 C16 33.4700 25.1840 33.4460 C.ar 1 UNN 0.0000
|
| 16 |
+
8 C19 34.9780 24.2300 31.2890 C.ar 1 UNN 0.0000
|
| 17 |
+
9 C20 35.6180 25.6540 34.7580 C.3 1 UNN 0.0000
|
| 18 |
+
10 C21 34.2790 29.6350 31.1710 C.2 1 UNN 0.0000
|
| 19 |
+
11 C24 35.8870 31.5680 31.2100 C.3 1 UNN 0.0000
|
| 20 |
+
12 C27 33.6590 31.8170 32.2530 C.3 1 UNN 0.0000
|
| 21 |
+
13 C4 30.6720 28.2040 32.8970 C.ar 1 UNN 0.0000
|
| 22 |
+
14 C5 31.8870 27.7260 33.3910 C.ar 1 UNN 0.0000
|
| 23 |
+
15 C6 33.0820 28.1860 32.8240 C.ar 1 UNN 0.0000
|
| 24 |
+
16 N9 31.2830 26.9710 35.6810 N.2 1 UNN 0.0000
|
| 25 |
+
17 N10 32.6740 25.6400 34.5510 N.am 1 UNN 0.0000
|
| 26 |
+
18 O11 29.4970 27.8960 33.4770 O.3 1 UNN 0.0000
|
| 27 |
+
19 O12 31.7000 30.1800 30.0960 O.3 1 UNN 0.0000
|
| 28 |
+
20 N13 31.6990 25.8940 36.4080 N.am 1 UNN 0.0000
|
| 29 |
+
21 O15 33.0340 24.0500 36.1990 O.2 1 UNN 0.0000
|
| 30 |
+
22 C17 34.8720 25.1680 33.5230 C.ar 1 UNN 0.0000
|
| 31 |
+
23 C18 35.6120 24.6920 32.4390 C.ar 1 UNN 0.0000
|
| 32 |
+
24 N22 34.5790 30.9320 31.5030 N.am 1 UNN 0.0000
|
| 33 |
+
25 O23 35.0430 28.9370 30.5200 O.2 1 UNN 0.0000
|
| 34 |
+
26 C26 33.5900 24.2370 31.2180 C.ar 1 UNN 0.0000
|
| 35 |
+
27 C44 38.1080 32.6720 34.7400 C.ar 1 UNN 0.0000
|
| 36 |
+
28 C45 38.0220 33.5490 33.6630 C.ar 1 UNN 0.0000
|
| 37 |
+
29 C46 37.3110 33.1790 32.5240 C.ar 1 UNN 0.0000
|
| 38 |
+
30 C47 36.6900 31.9340 32.4490 C.ar 1 UNN 0.0000
|
| 39 |
+
31 C48 36.7920 31.0540 33.5280 C.ar 1 UNN 0.0000
|
| 40 |
+
32 C49 37.4940 31.4230 34.6760 C.ar 1 UNN 0.0000
|
| 41 |
+
33 H1 31.7580 24.6940 32.2200 H 1 UNN 0.0000
|
| 42 |
+
34 H3 29.6960 29.3840 31.4090 H 1 UNN 0.0000
|
| 43 |
+
35 H19 35.5680 23.8530 30.4540 H 1 UNN 0.0000
|
| 44 |
+
36 H201 35.5870 24.8940 35.5410 H 1 UNN 0.0000
|
| 45 |
+
37 H202 35.1870 26.5760 35.1510 H 1 UNN 0.0000
|
| 46 |
+
38 H203 36.6690 25.8500 34.5310 H 1 UNN 0.0000
|
| 47 |
+
39 H241 35.6940 32.4750 30.6330 H 1 UNN 0.0000
|
| 48 |
+
40 H242 36.4960 30.9170 30.5780 H 1 UNN 0.0000
|
| 49 |
+
41 H271 34.1420 32.7660 32.5060 H 1 UNN 0.0000
|
| 50 |
+
42 H272 32.7760 32.0320 31.6450 H 1 UNN 0.0000
|
| 51 |
+
43 H273 33.3480 31.3270 33.1790 H 1 UNN 0.0000
|
| 52 |
+
44 H6 34.0500 27.8910 33.2330 H 1 UNN 0.0000
|
| 53 |
+
45 HO11 28.7470 28.2960 32.9160 H 1 UNN 0.0000
|
| 54 |
+
46 HO12 30.7630 30.0890 29.8330 H 1 UNN 0.0000
|
| 55 |
+
47 HN13 31.4440 25.7580 37.3830 H 1 UNN 0.0000
|
| 56 |
+
48 H18 36.6950 24.6630 32.4920 H 1 UNN 0.0000
|
| 57 |
+
49 H26 33.0900 23.8620 30.3290 H 1 UNN 0.0000
|
| 58 |
+
50 H50 38.6590 32.9710 35.6300 H 1 UNN 0.0000
|
| 59 |
+
51 H51 38.5030 34.5240 33.7150 H 1 UNN 0.0000
|
| 60 |
+
52 H52 37.2410 33.8710 31.6900 H 1 UNN 0.0000
|
| 61 |
+
53 H53 36.3000 30.0890 33.4830 H 1 UNN 0.0000
|
| 62 |
+
54 H54 37.5560 30.7410 35.5240 H 1 UNN 0.0000
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 7 ar
|
| 65 |
+
2 1 26 ar
|
| 66 |
+
3 1 33 1
|
| 67 |
+
4 2 3 ar
|
| 68 |
+
5 2 4 ar
|
| 69 |
+
6 2 19 1
|
| 70 |
+
7 3 13 ar
|
| 71 |
+
8 3 34 1
|
| 72 |
+
9 4 10 1
|
| 73 |
+
10 4 15 ar
|
| 74 |
+
11 5 14 1
|
| 75 |
+
12 5 16 2
|
| 76 |
+
13 5 17 1
|
| 77 |
+
14 6 17 am
|
| 78 |
+
15 6 20 am
|
| 79 |
+
16 6 21 2
|
| 80 |
+
17 7 17 1
|
| 81 |
+
18 7 22 ar
|
| 82 |
+
19 8 23 ar
|
| 83 |
+
20 8 26 ar
|
| 84 |
+
21 8 35 1
|
| 85 |
+
22 9 22 1
|
| 86 |
+
23 9 36 1
|
| 87 |
+
24 9 37 1
|
| 88 |
+
25 9 38 1
|
| 89 |
+
26 10 24 am
|
| 90 |
+
27 10 25 2
|
| 91 |
+
28 11 24 1
|
| 92 |
+
29 11 30 1
|
| 93 |
+
30 11 39 1
|
| 94 |
+
31 11 40 1
|
| 95 |
+
32 12 24 1
|
| 96 |
+
33 12 41 1
|
| 97 |
+
34 12 42 1
|
| 98 |
+
35 12 43 1
|
| 99 |
+
36 13 14 ar
|
| 100 |
+
37 13 18 1
|
| 101 |
+
38 14 15 ar
|
| 102 |
+
39 15 44 1
|
| 103 |
+
40 16 20 1
|
| 104 |
+
41 18 45 1
|
| 105 |
+
42 19 46 1
|
| 106 |
+
43 20 47 1
|
| 107 |
+
44 22 23 ar
|
| 108 |
+
45 23 48 1
|
| 109 |
+
46 26 49 1
|
| 110 |
+
47 27 28 ar
|
| 111 |
+
48 27 32 ar
|
| 112 |
+
49 27 50 1
|
| 113 |
+
50 28 29 ar
|
| 114 |
+
51 28 51 1
|
| 115 |
+
52 29 30 ar
|
| 116 |
+
53 29 52 1
|
| 117 |
+
54 30 31 ar
|
| 118 |
+
55 31 32 ar
|
| 119 |
+
56 31 53 1
|
| 120 |
+
57 32 54 1
|
| 121 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 122 |
+
1 UNN 15 GROUP 4 A **** 0
|
| 123 |
+
|
5j86_ligand_25_521_dock/pro_lig_topology.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5j86_ligand_25_521_dock/protein.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5j86_ligand_25_521_dock/system.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|