Add batch 1
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 5zcu/5zcu_ligand.mol2 +88 -0
- 5zcu/5zcu_ligand.sdf +78 -0
- 5zcu/5zcu_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zcu/5zcu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zcu/5zcu_protein_processed_fix.pdb +0 -0
- 5zcu/5zcu_rdkit_ligand.pdb +58 -0
- 5ze6/5ze6_ligand.mol2 +132 -0
- 5ze6/5ze6_ligand.sdf +124 -0
- 5ze6/5ze6_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5ze6/5ze6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5ze6/5ze6_protein_processed_fix.pdb +0 -0
- 5ze6/5ze6_rdkit_ligand.pdb +85 -0
- 5zjy/5zjy_ligand.mol2 +514 -0
- 5zjy/5zjy_ligand.sdf +500 -0
- 5zjy/5zjy_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zjy/5zjy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zjy/5zjy_protein_processed_fix.pdb +0 -0
- 5zjy/5zjy_rdkit_ligand.pdb +352 -0
- 5zjz/5zjz_ligand.mol2 +564 -0
- 5zjz/5zjz_ligand.sdf +548 -0
- 5zjz/5zjz_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zjz/5zjz_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zjz/5zjz_protein_processed_fix.pdb +0 -0
- 5zjz/5zjz_rdkit_ligand.pdb +389 -0
- 5zk5/5zk5_ligand.mol2 +509 -0
- 5zk5/5zk5_ligand.sdf +495 -0
- 5zk5/5zk5_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zk5/5zk5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zk5/5zk5_protein_processed_fix.pdb +0 -0
- 5zk5/5zk5_rdkit_ligand.pdb +349 -0
- 5zk7/5zk7_ligand.mol2 +190 -0
- 5zk7/5zk7_ligand.sdf +176 -0
- 5zk7/5zk7_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zk7/5zk7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zk7/5zk7_protein_processed_fix.pdb +0 -0
- 5zk7/5zk7_rdkit_ligand.pdb +125 -0
- 5zk9/5zk9_ligand.mol2 +543 -0
- 5zk9/5zk9_ligand.sdf +529 -0
- 5zk9/5zk9_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zk9/5zk9_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zk9/5zk9_protein_processed_fix.pdb +0 -0
- 5zk9/5zk9_rdkit_ligand.pdb +368 -0
- 5zlf/5zlf_ligand.mol2 +107 -0
- 5zlf/5zlf_ligand.sdf +105 -0
- 5zlf/5zlf_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 5zlf/5zlf_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 5zlf/5zlf_protein_processed_fix.pdb +0 -0
- 5zlf/5zlf_rdkit_ligand.pdb +78 -0
- 5zml/5zml_ligand.mol2 +578 -0
- 5zml/5zml_ligand.sdf +564 -0
5zcu/5zcu_ligand.mol2
ADDED
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@@ -0,0 +1,88 @@
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| 1 |
+
###
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### Created by X-TOOL on Mon Aug 2 16:12:23 2021
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###
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@<TRIPOS>MOLECULE
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5zcu_ligand
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35 37 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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@<TRIPOS>ATOM
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| 13 |
+
1 S -21.9840 -3.4930 30.2670 S.o2 1 PYV 0.0724
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| 14 |
+
2 BR -24.1210 -0.6400 35.6790 Br 1 PYV -0.0495
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| 15 |
+
3 C1 -23.4470 -1.7030 34.2030 C.ar 1 PYV 0.0197
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| 16 |
+
4 N1 -23.0330 -4.7560 29.7870 N.am 1 PYV -0.2334
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| 17 |
+
5 O1 -20.5870 -3.9290 30.2880 O.2 1 PYV -0.1496
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| 18 |
+
6 C2 -23.0400 -3.0490 34.2500 C.ar 1 PYV -0.0084
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| 19 |
+
7 N2 -25.6720 -6.3800 30.7570 N.ar 1 PYV -0.2964
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| 20 |
+
8 O2 -21.9450 -2.4040 29.2880 O.2 1 PYV -0.1496
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| 21 |
+
9 C3 -22.5840 -3.6600 33.1100 C.ar 1 PYV 0.0112
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| 22 |
+
10 C4 -22.5270 -2.9450 31.9060 C.ar 1 PYV 0.1195
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| 23 |
+
11 C5 -22.9290 -1.6180 31.8510 C.ar 1 PYV -0.0306
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| 24 |
+
12 C6 -23.3900 -0.9950 33.0070 C.ar 1 PYV -0.0494
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| 25 |
+
13 C7 -22.1770 -5.0060 33.1320 C.ar 1 PYV -0.0511
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| 26 |
+
14 C8 -22.2310 -5.7250 34.3150 C.ar 1 PYV -0.0605
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| 27 |
+
15 C9 -22.6880 -5.1080 35.4720 C.ar 1 PYV -0.0607
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| 28 |
+
16 C10 -23.0940 -3.7790 35.4510 C.ar 1 PYV -0.0538
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| 29 |
+
17 C11 -24.4580 -4.5040 29.6550 C.3 1 PYV 0.0756
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| 30 |
+
18 C12 -25.2580 -5.0960 30.8150 C.ar 1 PYV 0.0465
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| 31 |
+
19 C13 -26.3850 -6.9080 31.7770 C.ar 1 PYV 0.0028
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| 32 |
+
20 C14 -26.7010 -6.1340 32.8800 C.ar 1 PYV -0.0410
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| 33 |
+
21 C15 -26.2930 -4.8430 32.9390 C.ar 1 PYV -0.0488
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| 34 |
+
22 C16 -25.5800 -4.3150 31.9150 C.ar 1 PYV -0.0308
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| 35 |
+
23 H1 -22.6660 -5.6667 29.5974 H 1 PYV 0.1703
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| 36 |
+
24 H2 -22.8844 -1.0714 30.9159 H 1 PYV 0.0646
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| 37 |
+
25 H3 -23.7046 0.0419 32.9754 H 1 PYV 0.0655
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| 38 |
+
26 H4 -21.8215 -5.4803 32.2244 H 1 PYV 0.0630
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| 39 |
+
27 H5 -21.9185 -6.7627 34.3373 H 1 PYV 0.0618
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| 40 |
+
28 H6 -22.7284 -5.6677 36.3995 H 1 PYV 0.0624
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| 41 |
+
29 H7 -23.4516 -3.3060 36.3584 H 1 PYV 0.0620
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| 42 |
+
30 H8 -24.8117 -4.9528 28.7151 H 1 PYV 0.0668
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| 43 |
+
31 H9 -24.6247 -3.4171 29.6279 H 1 PYV 0.0668
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| 44 |
+
32 H10 -26.7103 -7.9410 31.7308 H 1 PYV 0.0803
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| 45 |
+
33 H11 -27.2741 -6.5599 33.6956 H 1 PYV 0.0652
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| 46 |
+
34 H12 -26.5363 -4.2348 33.8027 H 1 PYV 0.0719
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| 47 |
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35 H13 -25.2605 -3.2799 31.9555 H 1 PYV 0.0652
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| 48 |
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@<TRIPOS>BOND
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| 49 |
+
1 4 1 am
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| 50 |
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2 1 5 2
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| 51 |
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3 1 8 2
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| 52 |
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4 1 10 1
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| 53 |
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5 3 2 1
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| 54 |
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6 6 3 ar
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| 55 |
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7 12 3 ar
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| 56 |
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8 17 4 1
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| 57 |
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9 9 6 ar
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| 58 |
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10 6 16 ar
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| 59 |
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11 18 7 ar
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| 60 |
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12 7 19 ar
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| 61 |
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13 10 9 ar
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| 62 |
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14 9 13 ar
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| 63 |
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15 10 11 ar
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| 64 |
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16 11 12 ar
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| 65 |
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17 13 14 ar
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| 66 |
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18 14 15 ar
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| 67 |
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19 16 15 ar
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| 68 |
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20 17 18 1
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| 69 |
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21 18 22 ar
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| 70 |
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22 19 20 ar
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| 71 |
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23 20 21 ar
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| 72 |
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24 21 22 ar
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| 73 |
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25 4 23 1
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| 74 |
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26 11 24 1
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| 75 |
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27 12 25 1
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28 13 26 1
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| 77 |
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29 14 27 1
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| 78 |
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30 15 28 1
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| 79 |
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31 16 29 1
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| 80 |
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32 17 30 1
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| 81 |
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33 17 31 1
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| 82 |
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34 19 32 1
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| 83 |
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35 20 33 1
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| 84 |
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36 21 34 1
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| 85 |
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37 22 35 1
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| 86 |
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@<TRIPOS>SUBSTRUCTURE
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| 87 |
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1 PYV 1
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| 88 |
+
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5zcu/5zcu_ligand.sdf
ADDED
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@@ -0,0 +1,78 @@
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| 1 |
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5zcu_ligand
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-I-interpret-
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35 37 0 0 0 0 0 0 0 0999 V2000
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| 5 |
+
-21.9840 -3.4930 30.2670 S 0 0 0 0 0
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| 6 |
+
-24.1210 -0.6400 35.6790 Br 0 0 0 0 0
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| 7 |
+
-23.4470 -1.7030 34.2030 C 0 0 0 0 0
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| 8 |
+
-23.0330 -4.7560 29.7870 N 0 0 0 0 0
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| 9 |
+
-20.5870 -3.9290 30.2880 O 0 0 0 0 0
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| 10 |
+
-23.0400 -3.0490 34.2500 C 0 0 0 0 0
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| 11 |
+
-25.6720 -6.3800 30.7570 N 0 0 0 0 0
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| 12 |
+
-21.9450 -2.4040 29.2880 O 0 0 0 0 0
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| 13 |
+
-22.5840 -3.6600 33.1100 C 0 0 0 0 0
|
| 14 |
+
-22.5270 -2.9450 31.9060 C 0 0 0 0 0
|
| 15 |
+
-22.9290 -1.6180 31.8510 C 0 0 0 0 0
|
| 16 |
+
-23.3900 -0.9950 33.0070 C 0 0 0 0 0
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| 17 |
+
-22.1770 -5.0060 33.1320 C 0 0 0 0 0
|
| 18 |
+
-22.2310 -5.7250 34.3150 C 0 0 0 0 0
|
| 19 |
+
-22.6880 -5.1080 35.4720 C 0 0 0 0 0
|
| 20 |
+
-23.0940 -3.7790 35.4510 C 0 0 0 0 0
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| 21 |
+
-24.4580 -4.5040 29.6550 C 0 0 0 0 0
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| 22 |
+
-25.2580 -5.0960 30.8150 C 0 0 0 0 0
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| 23 |
+
-26.3850 -6.9080 31.7770 C 0 0 0 0 0
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| 24 |
+
-26.7010 -6.1340 32.8800 C 0 0 0 0 0
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| 25 |
+
-26.2930 -4.8430 32.9390 C 0 0 0 0 0
|
| 26 |
+
-25.5800 -4.3150 31.9150 C 0 0 0 0 0
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| 27 |
+
-22.6587 -5.6849 29.5937 H 0 0 0 0 0
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| 28 |
+
-22.8841 -1.0684 30.9108 H 0 0 0 0 0
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| 29 |
+
-23.7063 0.0476 32.9752 H 0 0 0 0 0
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| 30 |
+
-21.8195 -5.4830 32.2194 H 0 0 0 0 0
|
| 31 |
+
-21.9167 -6.7685 34.3374 H 0 0 0 0 0
|
| 32 |
+
-22.7287 -5.6708 36.4046 H 0 0 0 0 0
|
| 33 |
+
-23.4536 -3.3034 36.3635 H 0 0 0 0 0
|
| 34 |
+
-24.8014 -4.9717 28.7323 H 0 0 0 0 0
|
| 35 |
+
-24.6130 -3.4251 29.6515 H 0 0 0 0 0
|
| 36 |
+
-26.7121 -7.9467 31.7306 H 0 0 0 0 0
|
| 37 |
+
-27.2773 -6.5622 33.7001 H 0 0 0 0 0
|
| 38 |
+
-26.5377 -4.2314 33.8074 H 0 0 0 0 0
|
| 39 |
+
-25.2588 -3.2742 31.9558 H 0 0 0 0 0
|
| 40 |
+
4 1 1 0 0 0
|
| 41 |
+
1 5 2 0 0 0
|
| 42 |
+
1 8 2 0 0 0
|
| 43 |
+
1 10 1 0 0 0
|
| 44 |
+
3 2 1 0 0 0
|
| 45 |
+
6 3 4 0 0 0
|
| 46 |
+
12 3 4 0 0 0
|
| 47 |
+
17 4 1 0 0 0
|
| 48 |
+
9 6 4 0 0 0
|
| 49 |
+
6 16 4 0 0 0
|
| 50 |
+
18 7 4 0 0 0
|
| 51 |
+
7 19 4 0 0 0
|
| 52 |
+
10 9 4 0 0 0
|
| 53 |
+
9 13 4 0 0 0
|
| 54 |
+
10 11 4 0 0 0
|
| 55 |
+
11 12 4 0 0 0
|
| 56 |
+
13 14 4 0 0 0
|
| 57 |
+
14 15 4 0 0 0
|
| 58 |
+
16 15 4 0 0 0
|
| 59 |
+
17 18 1 0 0 0
|
| 60 |
+
18 22 4 0 0 0
|
| 61 |
+
19 20 4 0 0 0
|
| 62 |
+
20 21 4 0 0 0
|
| 63 |
+
21 22 4 0 0 0
|
| 64 |
+
4 23 1 0 0 0
|
| 65 |
+
11 24 1 0 0 0
|
| 66 |
+
12 25 1 0 0 0
|
| 67 |
+
13 26 1 0 0 0
|
| 68 |
+
14 27 1 0 0 0
|
| 69 |
+
15 28 1 0 0 0
|
| 70 |
+
16 29 1 0 0 0
|
| 71 |
+
17 30 1 0 0 0
|
| 72 |
+
17 31 1 0 0 0
|
| 73 |
+
19 32 1 0 0 0
|
| 74 |
+
20 33 1 0 0 0
|
| 75 |
+
21 34 1 0 0 0
|
| 76 |
+
22 35 1 0 0 0
|
| 77 |
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M END
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| 78 |
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$$$$
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5zcu/5zcu_protein_alphafold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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5zcu/5zcu_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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5zcu/5zcu_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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5zcu/5zcu_rdkit_ligand.pdb
ADDED
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| 1 |
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COMPND 5zcu_ligand
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| 2 |
+
HETATM 1 S1 UNL 1 0.402 -2.174 0.066 1.00 0.00 S
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| 3 |
+
HETATM 2 BR1 UNL 1 5.358 1.423 1.979 1.00 0.00 BR
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| 4 |
+
HETATM 3 C1 UNL 1 3.889 0.352 1.405 1.00 0.00 C
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| 5 |
+
HETATM 4 N1 UNL 1 -1.036 -1.335 -0.189 1.00 0.00 N
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| 6 |
+
HETATM 5 O1 UNL 1 0.265 -3.316 1.037 1.00 0.00 O
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| 7 |
+
HETATM 6 C2 UNL 1 3.319 0.568 0.153 1.00 0.00 C
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| 8 |
+
HETATM 7 N2 UNL 1 -2.907 1.338 0.141 1.00 0.00 N
|
| 9 |
+
HETATM 8 O2 UNL 1 0.806 -2.805 -1.263 1.00 0.00 O
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| 10 |
+
HETATM 9 C3 UNL 1 2.252 -0.197 -0.286 1.00 0.00 C
|
| 11 |
+
HETATM 10 C4 UNL 1 1.759 -1.182 0.540 1.00 0.00 C
|
| 12 |
+
HETATM 11 C5 UNL 1 2.343 -1.374 1.775 1.00 0.00 C
|
| 13 |
+
HETATM 12 C6 UNL 1 3.405 -0.631 2.241 1.00 0.00 C
|
| 14 |
+
HETATM 13 C7 UNL 1 1.714 0.045 -1.543 1.00 0.00 C
|
| 15 |
+
HETATM 14 C8 UNL 1 2.195 1.025 -2.388 1.00 0.00 C
|
| 16 |
+
HETATM 15 C9 UNL 1 3.258 1.774 -1.929 1.00 0.00 C
|
| 17 |
+
HETATM 16 C10 UNL 1 3.814 1.555 -0.684 1.00 0.00 C
|
| 18 |
+
HETATM 17 C11 UNL 1 -1.588 -0.633 0.909 1.00 0.00 C
|
| 19 |
+
HETATM 18 C12 UNL 1 -2.851 0.074 0.590 1.00 0.00 C
|
| 20 |
+
HETATM 19 C13 UNL 1 -4.081 1.951 -0.140 1.00 0.00 C
|
| 21 |
+
HETATM 20 C14 UNL 1 -5.287 1.305 0.021 1.00 0.00 C
|
| 22 |
+
HETATM 21 C15 UNL 1 -5.270 -0.000 0.483 1.00 0.00 C
|
| 23 |
+
HETATM 22 C16 UNL 1 -4.052 -0.597 0.761 1.00 0.00 C
|
| 24 |
+
HETATM 23 H1 UNL 1 -1.282 -1.036 -1.113 1.00 0.00 H
|
| 25 |
+
HETATM 24 H2 UNL 1 1.977 -2.151 2.463 1.00 0.00 H
|
| 26 |
+
HETATM 25 H3 UNL 1 3.855 -0.794 3.216 1.00 0.00 H
|
| 27 |
+
HETATM 26 H4 UNL 1 0.885 -0.554 -1.890 1.00 0.00 H
|
| 28 |
+
HETATM 27 H5 UNL 1 1.742 1.178 -3.361 1.00 0.00 H
|
| 29 |
+
HETATM 28 H6 UNL 1 3.655 2.555 -2.582 1.00 0.00 H
|
| 30 |
+
HETATM 29 H7 UNL 1 4.646 2.150 -0.339 1.00 0.00 H
|
| 31 |
+
HETATM 30 H8 UNL 1 -0.853 0.175 1.201 1.00 0.00 H
|
| 32 |
+
HETATM 31 H9 UNL 1 -1.689 -1.261 1.827 1.00 0.00 H
|
| 33 |
+
HETATM 32 H10 UNL 1 -4.118 2.977 -0.505 1.00 0.00 H
|
| 34 |
+
HETATM 33 H11 UNL 1 -6.249 1.763 -0.193 1.00 0.00 H
|
| 35 |
+
HETATM 34 H12 UNL 1 -6.194 -0.542 0.624 1.00 0.00 H
|
| 36 |
+
HETATM 35 H13 UNL 1 -4.083 -1.626 1.123 1.00 0.00 H
|
| 37 |
+
CONECT 1 4 5 5 8
|
| 38 |
+
CONECT 1 8 10
|
| 39 |
+
CONECT 2 3
|
| 40 |
+
CONECT 3 6 6 12
|
| 41 |
+
CONECT 4 17 23
|
| 42 |
+
CONECT 6 9 16
|
| 43 |
+
CONECT 7 18 18 19
|
| 44 |
+
CONECT 9 10 10 13
|
| 45 |
+
CONECT 10 11
|
| 46 |
+
CONECT 11 12 12 24
|
| 47 |
+
CONECT 12 25
|
| 48 |
+
CONECT 13 14 14 26
|
| 49 |
+
CONECT 14 15 27
|
| 50 |
+
CONECT 15 16 16 28
|
| 51 |
+
CONECT 16 29
|
| 52 |
+
CONECT 17 18 30 31
|
| 53 |
+
CONECT 18 22
|
| 54 |
+
CONECT 19 20 20 32
|
| 55 |
+
CONECT 20 21 33
|
| 56 |
+
CONECT 21 22 22 34
|
| 57 |
+
CONECT 22 35
|
| 58 |
+
END
|
5ze6/5ze6_ligand.mol2
ADDED
|
@@ -0,0 +1,132 @@
|
|
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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 Aug 2 16:12:25 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5ze6_ligand
|
| 7 |
+
58 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAA 14.9610 4.1610 49.1090 C.3 1 HJX -0.0653
|
| 14 |
+
2 OAB 12.0670 19.6400 41.2690 O.co2 1 HJX -0.5680
|
| 15 |
+
3 OAC 10.4280 20.3740 42.4060 O.co2 1 HJX -0.5680
|
| 16 |
+
4 OAD 8.0010 19.3610 41.6850 O.3 1 HJX -0.3323
|
| 17 |
+
5 CAE 8.5580 15.8990 40.6730 C.ar 1 HJX -0.0764
|
| 18 |
+
6 CAF 7.9380 17.0910 41.0010 C.ar 1 HJX -0.0404
|
| 19 |
+
7 CAG 9.9340 15.8210 40.6710 C.ar 1 HJX -0.0401
|
| 20 |
+
8 CAH 15.1530 4.9390 47.8040 C.3 1 HJX -0.0559
|
| 21 |
+
9 CAI 14.4330 6.2900 47.8180 C.3 1 HJX -0.0533
|
| 22 |
+
10 CAJ 14.8080 7.0790 46.5770 C.3 1 HJX -0.0531
|
| 23 |
+
11 CAK 13.8480 8.2020 46.2370 C.3 1 HJX -0.0531
|
| 24 |
+
12 CAL 13.8500 8.3760 44.7250 C.3 1 HJX -0.0531
|
| 25 |
+
13 CAM 13.7450 9.8320 44.3000 C.3 1 HJX -0.0531
|
| 26 |
+
14 CAN 15.0640 10.5620 44.0440 C.3 1 HJX -0.0531
|
| 27 |
+
15 CAO 15.3190 11.6890 45.0440 C.3 1 HJX -0.0531
|
| 28 |
+
16 CAP 15.3700 13.0810 44.4400 C.3 1 HJX -0.0531
|
| 29 |
+
17 CAQ 14.0420 13.8380 44.4810 C.3 1 HJX -0.0530
|
| 30 |
+
18 CAR 14.0540 15.0010 43.4780 C.3 1 HJX -0.0506
|
| 31 |
+
19 CAS 12.7120 15.4360 42.8760 C.3 1 HJX -0.0249
|
| 32 |
+
20 CAT 12.7560 15.5960 41.3510 C.3 1 HJX 0.0712
|
| 33 |
+
21 OAU 12.1170 16.7980 40.9750 O.3 1 HJX -0.3172
|
| 34 |
+
22 CAV 10.9030 19.4390 41.7020 C.2 1 HJX 0.0532
|
| 35 |
+
23 CAW 8.6980 18.1990 41.3430 C.ar 1 HJX 0.0946
|
| 36 |
+
24 CAX 10.7130 16.9270 41.0130 C.ar 1 HJX 0.0981
|
| 37 |
+
25 CAY 10.0980 18.1550 41.3470 C.ar 1 HJX 0.0664
|
| 38 |
+
26 H1 15.4964 3.2021 49.0464 H 1 HJX 0.0230
|
| 39 |
+
27 H2 13.8892 3.9727 49.2693 H 1 HJX 0.0230
|
| 40 |
+
28 H3 15.3596 4.7493 49.9487 H 1 HJX 0.0230
|
| 41 |
+
29 H4 8.6202 20.0490 41.8990 H 1 HJX 0.2496
|
| 42 |
+
30 H5 7.9636 15.0290 40.4183 H 1 HJX 0.0584
|
| 43 |
+
31 H6 6.8562 17.1591 40.9907 H 1 HJX 0.0458
|
| 44 |
+
32 H7 10.4170 14.8890 40.4004 H 1 HJX 0.0459
|
| 45 |
+
33 H8 14.7579 4.3369 46.9725 H 1 HJX 0.0263
|
| 46 |
+
34 H9 16.2283 5.1135 47.6518 H 1 HJX 0.0263
|
| 47 |
+
35 H10 14.7303 6.8542 48.7143 H 1 HJX 0.0265
|
| 48 |
+
36 H11 13.3455 6.1253 47.8324 H 1 HJX 0.0265
|
| 49 |
+
37 H12 14.8414 6.3847 45.7245 H 1 HJX 0.0265
|
| 50 |
+
38 H13 15.8057 7.5147 46.7344 H 1 HJX 0.0265
|
| 51 |
+
39 H14 14.1760 9.1337 46.7210 H 1 HJX 0.0265
|
| 52 |
+
40 H15 12.8356 7.9460 46.5825 H 1 HJX 0.0265
|
| 53 |
+
41 H16 12.9948 7.8251 44.3066 H 1 HJX 0.0265
|
| 54 |
+
42 H17 14.7860 7.9595 44.3244 H 1 HJX 0.0265
|
| 55 |
+
43 H18 13.2107 10.3747 45.0937 H 1 HJX 0.0265
|
| 56 |
+
44 H19 13.1568 9.8680 43.3712 H 1 HJX 0.0265
|
| 57 |
+
45 H20 15.0384 10.9898 43.0309 H 1 HJX 0.0265
|
| 58 |
+
46 H21 15.8873 9.8360 44.1148 H 1 HJX 0.0265
|
| 59 |
+
47 H22 16.2825 11.4956 45.5382 H 1 HJX 0.0265
|
| 60 |
+
48 H23 14.5129 11.6707 45.7922 H 1 HJX 0.0265
|
| 61 |
+
49 H24 15.6806 12.9885 43.3888 H 1 HJX 0.0265
|
| 62 |
+
50 H25 16.1177 13.6685 44.9929 H 1 HJX 0.0265
|
| 63 |
+
51 H26 13.8832 14.2356 45.4942 H 1 HJX 0.0265
|
| 64 |
+
52 H27 13.2242 13.1482 44.2254 H 1 HJX 0.0265
|
| 65 |
+
53 H28 14.7091 14.7091 42.6440 H 1 HJX 0.0266
|
| 66 |
+
54 H29 14.4820 15.8742 43.9922 H 1 HJX 0.0266
|
| 67 |
+
55 H30 12.4260 16.4007 43.3204 H 1 HJX 0.0291
|
| 68 |
+
56 H31 11.9549 14.6783 43.1261 H 1 HJX 0.0291
|
| 69 |
+
57 H32 12.2403 14.7461 40.8801 H 1 HJX 0.0616
|
| 70 |
+
58 H33 13.8037 15.6200 41.0169 H 1 HJX 0.0616
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 8 1 1
|
| 73 |
+
2 22 2 ar
|
| 74 |
+
3 22 3 ar
|
| 75 |
+
4 23 4 1
|
| 76 |
+
5 6 5 ar
|
| 77 |
+
6 5 7 ar
|
| 78 |
+
7 23 6 ar
|
| 79 |
+
8 7 24 ar
|
| 80 |
+
9 9 8 1
|
| 81 |
+
10 10 9 1
|
| 82 |
+
11 11 10 1
|
| 83 |
+
12 12 11 1
|
| 84 |
+
13 13 12 1
|
| 85 |
+
14 14 13 1
|
| 86 |
+
15 15 14 1
|
| 87 |
+
16 16 15 1
|
| 88 |
+
17 17 16 1
|
| 89 |
+
18 18 17 1
|
| 90 |
+
19 19 18 1
|
| 91 |
+
20 20 19 1
|
| 92 |
+
21 21 20 1
|
| 93 |
+
22 24 21 1
|
| 94 |
+
23 25 22 1
|
| 95 |
+
24 23 25 ar
|
| 96 |
+
25 24 25 ar
|
| 97 |
+
26 1 26 1
|
| 98 |
+
27 1 27 1
|
| 99 |
+
28 1 28 1
|
| 100 |
+
29 4 29 1
|
| 101 |
+
30 5 30 1
|
| 102 |
+
31 6 31 1
|
| 103 |
+
32 7 32 1
|
| 104 |
+
33 8 33 1
|
| 105 |
+
34 8 34 1
|
| 106 |
+
35 9 35 1
|
| 107 |
+
36 9 36 1
|
| 108 |
+
37 10 37 1
|
| 109 |
+
38 10 38 1
|
| 110 |
+
39 11 39 1
|
| 111 |
+
40 11 40 1
|
| 112 |
+
41 12 41 1
|
| 113 |
+
42 12 42 1
|
| 114 |
+
43 13 43 1
|
| 115 |
+
44 13 44 1
|
| 116 |
+
45 14 45 1
|
| 117 |
+
46 14 46 1
|
| 118 |
+
47 15 47 1
|
| 119 |
+
48 15 48 1
|
| 120 |
+
49 16 49 1
|
| 121 |
+
50 16 50 1
|
| 122 |
+
51 17 51 1
|
| 123 |
+
52 17 52 1
|
| 124 |
+
53 18 53 1
|
| 125 |
+
54 18 54 1
|
| 126 |
+
55 19 55 1
|
| 127 |
+
56 19 56 1
|
| 128 |
+
57 20 57 1
|
| 129 |
+
58 20 58 1
|
| 130 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 131 |
+
1 HJX 1
|
| 132 |
+
|
5ze6/5ze6_ligand.sdf
ADDED
|
@@ -0,0 +1,124 @@
|
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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 |
+
5ze6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.9610 4.1610 49.1090 C 0 0 0 0 0
|
| 6 |
+
12.0670 19.6400 41.2690 O 0 0 0 0 0
|
| 7 |
+
10.4280 20.3740 42.4060 O 0 0 0 0 0
|
| 8 |
+
8.0010 19.3610 41.6850 O 0 0 0 0 0
|
| 9 |
+
8.5580 15.8990 40.6730 C 0 0 0 0 0
|
| 10 |
+
7.9380 17.0910 41.0010 C 0 0 0 0 0
|
| 11 |
+
9.9340 15.8210 40.6710 C 0 0 0 0 0
|
| 12 |
+
15.1530 4.9390 47.8040 C 0 0 0 0 0
|
| 13 |
+
14.4330 6.2900 47.8180 C 0 0 0 0 0
|
| 14 |
+
14.8080 7.0790 46.5770 C 0 0 0 0 0
|
| 15 |
+
13.8480 8.2020 46.2370 C 0 0 0 0 0
|
| 16 |
+
13.8500 8.3760 44.7250 C 0 0 0 0 0
|
| 17 |
+
13.7450 9.8320 44.3000 C 0 0 0 0 0
|
| 18 |
+
15.0640 10.5620 44.0440 C 0 0 0 0 0
|
| 19 |
+
15.3190 11.6890 45.0440 C 0 0 0 0 0
|
| 20 |
+
15.3700 13.0810 44.4400 C 0 0 0 0 0
|
| 21 |
+
14.0420 13.8380 44.4810 C 0 0 0 0 0
|
| 22 |
+
14.0540 15.0010 43.4780 C 0 0 0 0 0
|
| 23 |
+
12.7120 15.4360 42.8760 C 0 0 0 0 0
|
| 24 |
+
12.7560 15.5960 41.3510 C 0 0 0 0 0
|
| 25 |
+
12.1170 16.7980 40.9750 O 0 0 0 0 0
|
| 26 |
+
10.9030 19.4390 41.7020 C 0 0 0 0 0
|
| 27 |
+
8.6980 18.1990 41.3430 C 0 0 0 0 0
|
| 28 |
+
10.7130 16.9270 41.0130 C 0 0 0 0 0
|
| 29 |
+
10.0980 18.1550 41.3470 C 0 0 0 0 0
|
| 30 |
+
15.3563 4.7450 49.9402 H 0 0 0 0 0
|
| 31 |
+
13.8986 3.9751 49.2667 H 0 0 0 0 0
|
| 32 |
+
15.4919 3.2111 49.0457 H 0 0 0 0 0
|
| 33 |
+
9.5425 20.1390 42.6928 H 0 0 0 0 0
|
| 34 |
+
8.6267 20.0562 41.9012 H 0 0 0 0 0
|
| 35 |
+
7.9604 15.0242 40.4169 H 0 0 0 0 0
|
| 36 |
+
6.8502 17.1594 40.9906 H 0 0 0 0 0
|
| 37 |
+
10.4197 14.8839 40.3989 H 0 0 0 0 0
|
| 38 |
+
14.7361 4.3433 46.9920 H 0 0 0 0 0
|
| 39 |
+
16.2192 5.1266 47.6772 H 0 0 0 0 0
|
| 40 |
+
14.7286 6.8490 48.7059 H 0 0 0 0 0
|
| 41 |
+
13.3555 6.1262 47.8314 H 0 0 0 0 0
|
| 42 |
+
14.7961 6.3824 45.7387 H 0 0 0 0 0
|
| 43 |
+
15.7794 7.5348 46.7685 H 0 0 0 0 0
|
| 44 |
+
14.1596 9.1260 46.7241 H 0 0 0 0 0
|
| 45 |
+
12.8447 7.9608 46.5883 H 0 0 0 0 0
|
| 46 |
+
12.9832 7.8485 44.3269 H 0 0 0 0 0
|
| 47 |
+
14.7935 7.9843 44.3449 H 0 0 0 0 0
|
| 48 |
+
13.2650 10.3550 45.1272 H 0 0 0 0 0
|
| 49 |
+
13.2095 9.8325 43.3506 H 0 0 0 0 0
|
| 50 |
+
15.0143 11.0032 43.0485 H 0 0 0 0 0
|
| 51 |
+
15.8721 9.8373 44.1437 H 0 0 0 0 0
|
| 52 |
+
16.2969 11.5017 45.4875 H 0 0 0 0 0
|
| 53 |
+
14.4864 11.6808 45.7474 H 0 0 0 0 0
|
| 54 |
+
15.6386 12.9639 43.3901 H 0 0 0 0 0
|
| 55 |
+
16.0847 13.6578 45.0270 H 0 0 0 0 0
|
| 56 |
+
13.8931 14.2373 45.4842 H 0 0 0 0 0
|
| 57 |
+
13.2358 13.1528 44.2189 H 0 0 0 0 0
|
| 58 |
+
14.6530 14.6542 42.6360 H 0 0 0 0 0
|
| 59 |
+
14.4172 15.8641 44.0360 H 0 0 0 0 0
|
| 60 |
+
12.4583 16.4065 43.3024 H 0 0 0 0 0
|
| 61 |
+
11.9808 14.6609 43.1054 H 0 0 0 0 0
|
| 62 |
+
12.2416 14.7548 40.8863 H 0 0 0 0 0
|
| 63 |
+
13.7949 15.6231 41.0223 H 0 0 0 0 0
|
| 64 |
+
8 1 1 0 0 0
|
| 65 |
+
22 2 2 0 0 0
|
| 66 |
+
22 3 1 0 0 0
|
| 67 |
+
23 4 1 0 0 0
|
| 68 |
+
6 5 4 0 0 0
|
| 69 |
+
5 7 4 0 0 0
|
| 70 |
+
23 6 4 0 0 0
|
| 71 |
+
7 24 4 0 0 0
|
| 72 |
+
9 8 1 0 0 0
|
| 73 |
+
10 9 1 0 0 0
|
| 74 |
+
11 10 1 0 0 0
|
| 75 |
+
12 11 1 0 0 0
|
| 76 |
+
13 12 1 0 0 0
|
| 77 |
+
14 13 1 0 0 0
|
| 78 |
+
15 14 1 0 0 0
|
| 79 |
+
16 15 1 0 0 0
|
| 80 |
+
17 16 1 0 0 0
|
| 81 |
+
18 17 1 0 0 0
|
| 82 |
+
19 18 1 0 0 0
|
| 83 |
+
20 19 1 0 0 0
|
| 84 |
+
21 20 1 0 0 0
|
| 85 |
+
24 21 1 0 0 0
|
| 86 |
+
25 22 1 0 0 0
|
| 87 |
+
23 25 4 0 0 0
|
| 88 |
+
24 25 4 0 0 0
|
| 89 |
+
1 26 1 0 0 0
|
| 90 |
+
1 27 1 0 0 0
|
| 91 |
+
1 28 1 0 0 0
|
| 92 |
+
3 29 1 0 0 0
|
| 93 |
+
4 30 1 0 0 0
|
| 94 |
+
5 31 1 0 0 0
|
| 95 |
+
6 32 1 0 0 0
|
| 96 |
+
7 33 1 0 0 0
|
| 97 |
+
8 34 1 0 0 0
|
| 98 |
+
8 35 1 0 0 0
|
| 99 |
+
9 36 1 0 0 0
|
| 100 |
+
9 37 1 0 0 0
|
| 101 |
+
10 38 1 0 0 0
|
| 102 |
+
10 39 1 0 0 0
|
| 103 |
+
11 40 1 0 0 0
|
| 104 |
+
11 41 1 0 0 0
|
| 105 |
+
12 42 1 0 0 0
|
| 106 |
+
12 43 1 0 0 0
|
| 107 |
+
13 44 1 0 0 0
|
| 108 |
+
13 45 1 0 0 0
|
| 109 |
+
14 46 1 0 0 0
|
| 110 |
+
14 47 1 0 0 0
|
| 111 |
+
15 48 1 0 0 0
|
| 112 |
+
15 49 1 0 0 0
|
| 113 |
+
16 50 1 0 0 0
|
| 114 |
+
16 51 1 0 0 0
|
| 115 |
+
17 52 1 0 0 0
|
| 116 |
+
17 53 1 0 0 0
|
| 117 |
+
18 54 1 0 0 0
|
| 118 |
+
18 55 1 0 0 0
|
| 119 |
+
19 56 1 0 0 0
|
| 120 |
+
19 57 1 0 0 0
|
| 121 |
+
20 58 1 0 0 0
|
| 122 |
+
20 59 1 0 0 0
|
| 123 |
+
M END
|
| 124 |
+
$$$$
|
5ze6/5ze6_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5ze6/5ze6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5ze6/5ze6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5ze6/5ze6_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 5ze6_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -7.167 -1.341 -0.189 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 3.882 1.986 -1.287 1.00 0.00 O
|
| 4 |
+
HETATM 3 O2 UNL 1 4.051 0.601 -3.075 1.00 0.00 O
|
| 5 |
+
HETATM 4 O3 UNL 1 7.099 1.397 -1.783 1.00 0.00 O
|
| 6 |
+
HETATM 5 C2 UNL 1 6.911 -1.400 0.538 1.00 0.00 C
|
| 7 |
+
HETATM 6 C3 UNL 1 7.467 -0.410 -0.215 1.00 0.00 C
|
| 8 |
+
HETATM 7 C4 UNL 1 5.533 -1.650 0.556 1.00 0.00 C
|
| 9 |
+
HETATM 8 C5 UNL 1 -5.850 -2.060 -0.380 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 -4.716 -1.030 -0.406 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 -4.897 -0.058 -1.519 1.00 0.00 C
|
| 12 |
+
HETATM 11 C8 UNL 1 -3.834 0.968 -1.640 1.00 0.00 C
|
| 13 |
+
HETATM 12 C9 UNL 1 -3.613 1.955 -0.583 1.00 0.00 C
|
| 14 |
+
HETATM 13 C10 UNL 1 -3.254 1.573 0.784 1.00 0.00 C
|
| 15 |
+
HETATM 14 C11 UNL 1 -2.001 0.736 0.937 1.00 0.00 C
|
| 16 |
+
HETATM 15 C12 UNL 1 -0.833 1.486 0.401 1.00 0.00 C
|
| 17 |
+
HETATM 16 C13 UNL 1 0.498 0.727 0.473 1.00 0.00 C
|
| 18 |
+
HETATM 17 C14 UNL 1 0.809 0.417 1.888 1.00 0.00 C
|
| 19 |
+
HETATM 18 C15 UNL 1 2.052 -0.268 2.235 1.00 0.00 C
|
| 20 |
+
HETATM 19 C16 UNL 1 2.395 -1.624 1.820 1.00 0.00 C
|
| 21 |
+
HETATM 20 C17 UNL 1 2.477 -1.862 0.344 1.00 0.00 C
|
| 22 |
+
HETATM 21 O4 UNL 1 3.364 -1.024 -0.272 1.00 0.00 O
|
| 23 |
+
HETATM 22 C18 UNL 1 4.375 0.945 -1.780 1.00 0.00 C
|
| 24 |
+
HETATM 23 C19 UNL 1 6.607 0.357 -0.978 1.00 0.00 C
|
| 25 |
+
HETATM 24 C20 UNL 1 4.689 -0.886 -0.200 1.00 0.00 C
|
| 26 |
+
HETATM 25 C21 UNL 1 5.272 0.132 -0.974 1.00 0.00 C
|
| 27 |
+
HETATM 26 H1 UNL 1 -7.053 -0.720 0.735 1.00 0.00 H
|
| 28 |
+
HETATM 27 H2 UNL 1 -7.465 -0.752 -1.068 1.00 0.00 H
|
| 29 |
+
HETATM 28 H3 UNL 1 -7.946 -2.119 -0.044 1.00 0.00 H
|
| 30 |
+
HETATM 29 H4 UNL 1 3.090 0.758 -3.403 1.00 0.00 H
|
| 31 |
+
HETATM 30 H5 UNL 1 7.760 1.215 -2.502 1.00 0.00 H
|
| 32 |
+
HETATM 31 H6 UNL 1 7.528 -2.023 1.145 1.00 0.00 H
|
| 33 |
+
HETATM 32 H7 UNL 1 8.517 -0.183 -0.260 1.00 0.00 H
|
| 34 |
+
HETATM 33 H8 UNL 1 5.178 -2.478 1.166 1.00 0.00 H
|
| 35 |
+
HETATM 34 H9 UNL 1 -5.675 -2.695 0.497 1.00 0.00 H
|
| 36 |
+
HETATM 35 H10 UNL 1 -5.810 -2.611 -1.326 1.00 0.00 H
|
| 37 |
+
HETATM 36 H11 UNL 1 -4.641 -0.635 0.585 1.00 0.00 H
|
| 38 |
+
HETATM 37 H12 UNL 1 -3.765 -1.590 -0.615 1.00 0.00 H
|
| 39 |
+
HETATM 38 H13 UNL 1 -5.886 0.501 -1.402 1.00 0.00 H
|
| 40 |
+
HETATM 39 H14 UNL 1 -5.026 -0.585 -2.509 1.00 0.00 H
|
| 41 |
+
HETATM 40 H15 UNL 1 -2.868 0.447 -1.947 1.00 0.00 H
|
| 42 |
+
HETATM 41 H16 UNL 1 -4.085 1.525 -2.617 1.00 0.00 H
|
| 43 |
+
HETATM 42 H17 UNL 1 -4.593 2.549 -0.489 1.00 0.00 H
|
| 44 |
+
HETATM 43 H18 UNL 1 -2.903 2.749 -0.979 1.00 0.00 H
|
| 45 |
+
HETATM 44 H19 UNL 1 -4.044 1.271 1.460 1.00 0.00 H
|
| 46 |
+
HETATM 45 H20 UNL 1 -2.914 2.583 1.279 1.00 0.00 H
|
| 47 |
+
HETATM 46 H21 UNL 1 -1.879 0.659 2.060 1.00 0.00 H
|
| 48 |
+
HETATM 47 H22 UNL 1 -2.096 -0.291 0.573 1.00 0.00 H
|
| 49 |
+
HETATM 48 H23 UNL 1 -1.056 1.728 -0.674 1.00 0.00 H
|
| 50 |
+
HETATM 49 H24 UNL 1 -0.738 2.449 0.912 1.00 0.00 H
|
| 51 |
+
HETATM 50 H25 UNL 1 1.250 1.526 0.159 1.00 0.00 H
|
| 52 |
+
HETATM 51 H26 UNL 1 0.498 -0.099 -0.237 1.00 0.00 H
|
| 53 |
+
HETATM 52 H27 UNL 1 0.852 1.432 2.414 1.00 0.00 H
|
| 54 |
+
HETATM 53 H28 UNL 1 -0.094 -0.041 2.408 1.00 0.00 H
|
| 55 |
+
HETATM 54 H29 UNL 1 2.904 0.411 1.888 1.00 0.00 H
|
| 56 |
+
HETATM 55 H30 UNL 1 2.130 -0.206 3.381 1.00 0.00 H
|
| 57 |
+
HETATM 56 H31 UNL 1 3.382 -1.877 2.274 1.00 0.00 H
|
| 58 |
+
HETATM 57 H32 UNL 1 1.719 -2.412 2.301 1.00 0.00 H
|
| 59 |
+
HETATM 58 H33 UNL 1 2.906 -2.958 0.308 1.00 0.00 H
|
| 60 |
+
HETATM 59 H34 UNL 1 1.505 -2.028 -0.166 1.00 0.00 H
|
| 61 |
+
CONECT 1 8 26 27 28
|
| 62 |
+
CONECT 2 22 22
|
| 63 |
+
CONECT 3 22 29
|
| 64 |
+
CONECT 4 23 30
|
| 65 |
+
CONECT 5 6 6 7 31
|
| 66 |
+
CONECT 6 23 32
|
| 67 |
+
CONECT 7 24 24 33
|
| 68 |
+
CONECT 8 9 34 35
|
| 69 |
+
CONECT 9 10 36 37
|
| 70 |
+
CONECT 10 11 38 39
|
| 71 |
+
CONECT 11 12 40 41
|
| 72 |
+
CONECT 12 13 42 43
|
| 73 |
+
CONECT 13 14 44 45
|
| 74 |
+
CONECT 14 15 46 47
|
| 75 |
+
CONECT 15 16 48 49
|
| 76 |
+
CONECT 16 17 50 51
|
| 77 |
+
CONECT 17 18 52 53
|
| 78 |
+
CONECT 18 19 54 55
|
| 79 |
+
CONECT 19 20 56 57
|
| 80 |
+
CONECT 20 21 58 59
|
| 81 |
+
CONECT 21 24
|
| 82 |
+
CONECT 22 25
|
| 83 |
+
CONECT 23 25 25
|
| 84 |
+
CONECT 24 25
|
| 85 |
+
END
|
5zjy/5zjy_ligand.mol2
ADDED
|
@@ -0,0 +1,514 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 Aug 2 16:10:30 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zjy_ligand
|
| 7 |
+
248 250 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 2.4770 9.1740 12.4410 C.2 1 ACE 0.1751
|
| 14 |
+
2 O 3.3010 9.2070 13.3330 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 2.3380 10.3830 11.5550 C.3 1 ACE 0.0258
|
| 16 |
+
4 N 1.7200 8.0980 12.1670 N.am 1 ACE -0.2658
|
| 17 |
+
5 CA 1.9470 6.7720 12.7560 C.3 1 ACE 0.1309
|
| 18 |
+
6 C 1.0930 5.7050 12.0810 C.2 1 ACE 0.2039
|
| 19 |
+
7 O 1.6460 4.8010 11.5100 O.2 1 ACE -0.3944
|
| 20 |
+
8 CB 1.7200 6.7170 14.2590 C.3 1 ACE -0.0122
|
| 21 |
+
9 CG 1.8920 5.3430 14.9140 C.3 1 ACE -0.0440
|
| 22 |
+
10 CD 3.1610 4.6200 14.5090 C.3 1 ACE -0.0124
|
| 23 |
+
11 CE 4.4390 5.3440 14.9230 C.3 1 ACE -0.0354
|
| 24 |
+
12 NZ 5.5470 4.9690 14.0120 N.4 1 ACE 0.2185
|
| 25 |
+
13 N -0.2430 5.7890 12.1700 N.am 1 ACE -0.2637
|
| 26 |
+
14 CA -1.0900 5.0480 11.2330 C.3 1 ACE 0.1310
|
| 27 |
+
15 C -2.1230 6.0280 10.6990 C.2 1 ACE 0.2039
|
| 28 |
+
16 O -3.0520 6.3840 11.4070 O.2 1 ACE -0.3944
|
| 29 |
+
17 CB -1.7700 3.8520 11.8970 C.3 1 ACE -0.0122
|
| 30 |
+
18 CG -0.8410 2.6640 12.1130 C.3 1 ACE -0.0440
|
| 31 |
+
19 CD -1.5010 1.5510 12.9130 C.3 1 ACE -0.0124
|
| 32 |
+
20 CE -1.1550 1.6310 14.3940 C.3 1 ACE -0.0354
|
| 33 |
+
21 NZ -2.0100 0.7670 15.2600 N.4 1 ACE 0.2185
|
| 34 |
+
22 N -1.9070 6.5050 9.4850 N.am 1 ACE -0.2637
|
| 35 |
+
23 CA -2.8050 7.4630 8.8500 C.3 1 ACE 0.1311
|
| 36 |
+
24 C -3.4290 6.8240 7.6250 C.2 1 ACE 0.2040
|
| 37 |
+
25 O -2.8000 6.0000 6.9490 O.2 1 ACE -0.3944
|
| 38 |
+
26 CB -2.0450 8.7220 8.4460 C.3 1 ACE -0.0092
|
| 39 |
+
27 CG -1.5490 9.5380 9.6150 C.3 1 ACE -0.0156
|
| 40 |
+
28 CD -0.8210 10.7580 9.0930 C.3 1 ACE 0.0627
|
| 41 |
+
29 NE -0.3060 11.5990 10.1680 N.pl3 1 ACE -0.2723
|
| 42 |
+
30 CZ 0.4660 12.6720 9.9900 C.cat 1 ACE 0.2882
|
| 43 |
+
31 NH1 0.8300 13.0600 8.7660 N.pl3 1 ACE -0.2849
|
| 44 |
+
32 NH2 0.8710 13.3680 11.0490 N.pl3 1 ACE -0.2849
|
| 45 |
+
33 N -4.6730 7.1990 7.3410 N.am 1 ACE -0.2621
|
| 46 |
+
34 CA -5.3280 6.7830 6.1120 C.3 1 ACE 0.1390
|
| 47 |
+
35 C -6.0200 7.9800 5.5290 C.2 1 ACE 0.2058
|
| 48 |
+
36 O -6.6990 8.7450 6.2490 O.2 1 ACE -0.3942
|
| 49 |
+
37 CB -6.3800 5.7050 6.3650 C.3 1 ACE 0.0163
|
| 50 |
+
38 CG -5.8530 4.4130 6.9400 C.ar 1 ACE -0.0493
|
| 51 |
+
39 CD1 -5.7600 4.2260 8.3190 C.ar 1 ACE -0.0685
|
| 52 |
+
40 CD2 -5.5200 3.3410 6.1150 C.ar 1 ACE -0.0685
|
| 53 |
+
41 CE1 -5.2860 3.0290 8.8510 C.ar 1 ACE -0.0398
|
| 54 |
+
42 CE2 -5.0380 2.1420 6.6390 C.ar 1 ACE -0.0398
|
| 55 |
+
43 CZ -4.9220 1.9950 8.0110 C.ar 1 ACE 0.0805
|
| 56 |
+
44 OH -4.4610 0.8190 8.5670 O.3 1 ACE -0.3376
|
| 57 |
+
45 N -5.8790 8.1350 4.2200 N.am 1 ACE -0.2614
|
| 58 |
+
46 CA -6.6810 9.1020 3.5080 C.3 1 ACE 0.1539
|
| 59 |
+
47 C -8.1260 8.6500 3.4140 C.2 1 ACE 0.2062
|
| 60 |
+
48 O -8.4700 7.4780 3.5760 O.2 1 ACE -0.3943
|
| 61 |
+
49 CB -6.1390 9.3170 2.1110 C.3 1 ACE 0.0843
|
| 62 |
+
50 OG -6.2900 8.1420 1.3420 O.3 1 ACE -0.3903
|
| 63 |
+
51 N -8.9710 9.6140 3.1230 N.am 1 ACE -0.2637
|
| 64 |
+
52 CA -10.3570 9.3560 2.8440 C.3 1 ACE 0.1308
|
| 65 |
+
53 C -10.4840 8.3020 1.7150 C.2 1 ACE 0.2010
|
| 66 |
+
54 O -11.2370 7.3270 1.8730 O.2 1 ACE -0.3947
|
| 67 |
+
55 CB -11.0060 10.6890 2.4970 C.3 1 ACE -0.0092
|
| 68 |
+
56 CG -12.4360 10.6360 2.1530 C.3 1 ACE -0.0156
|
| 69 |
+
57 CD -12.8490 12.0020 1.6390 C.3 1 ACE 0.0627
|
| 70 |
+
58 NE -14.2410 11.9140 1.3050 N.pl3 1 ACE -0.2723
|
| 71 |
+
59 CZ -14.7170 11.5190 0.1320 C.cat 1 ACE 0.2882
|
| 72 |
+
60 NH1 -16.0280 11.4500 -0.0270 N.pl3 1 ACE -0.2849
|
| 73 |
+
61 NH2 -13.9000 11.1910 -0.8720 N.pl3 1 ACE -0.2849
|
| 74 |
+
62 OAE -10.1070 5.0890 -0.2210 O.2 1 ACE -0.3419
|
| 75 |
+
63 CAG -9.3930 6.0850 0.0670 C.2 1 ACE 0.2263
|
| 76 |
+
64 CAQ -9.9010 7.4050 -0.3680 C.3 1 ACE 0.1304
|
| 77 |
+
65 CAA -8.7610 7.8920 -1.3210 C.3 1 ACE -0.0320
|
| 78 |
+
66 NAC -9.7210 8.4400 0.5830 N.am 1 ACE -0.2743
|
| 79 |
+
67 CAO -11.0820 7.5430 -1.3110 C.3 1 ACE -0.0186
|
| 80 |
+
68 CAM -11.0750 6.7540 -2.6180 C.3 1 ACE -0.0449
|
| 81 |
+
69 CAK -12.5010 6.5470 -3.1420 C.3 1 ACE -0.0365
|
| 82 |
+
70 CAI -12.4210 5.8550 -4.4750 C.2 1 ACE -0.0987
|
| 83 |
+
71 N -8.3780 5.9680 0.8640 N.am 1 ACE -0.2627
|
| 84 |
+
72 CA -7.9770 4.6540 1.3460 C.3 1 ACE 0.1332
|
| 85 |
+
73 C -9.0240 4.0500 2.2820 C.2 1 ACE 0.2042
|
| 86 |
+
74 O -9.2550 2.8480 2.2340 O.2 1 ACE -0.3944
|
| 87 |
+
75 CB -6.6540 4.7680 2.1180 C.3 1 ACE 0.0047
|
| 88 |
+
76 CG -5.4490 5.0400 1.2480 C.3 1 ACE 0.0413
|
| 89 |
+
77 CD -4.1800 5.3530 2.0320 C.2 1 ACE 0.1737
|
| 90 |
+
78 OE1 -4.1900 6.0700 3.0300 O.2 1 ACE -0.3973
|
| 91 |
+
79 NE2 -3.0610 4.8350 1.5450 N.am 1 ACE -0.3009
|
| 92 |
+
80 N -9.6300 4.8730 3.1410 N.am 1 ACE -0.2637
|
| 93 |
+
81 CA -10.6870 4.3240 4.0140 C.3 1 ACE 0.1312
|
| 94 |
+
82 C -11.9070 3.8360 3.2340 C.2 1 ACE 0.2039
|
| 95 |
+
83 O -12.4450 2.7530 3.5010 O.2 1 ACE -0.3944
|
| 96 |
+
84 CB -11.1010 5.3140 5.0860 C.3 1 ACE -0.0101
|
| 97 |
+
85 CG -9.9820 5.6340 6.0890 C.3 1 ACE -0.0425
|
| 98 |
+
86 CD1 -10.3160 6.8990 6.8660 C.3 1 ACE -0.0625
|
| 99 |
+
87 CD2 -9.6910 4.4790 7.0290 C.3 1 ACE -0.0625
|
| 100 |
+
88 N -12.3460 4.6260 2.2610 N.am 1 ACE -0.2637
|
| 101 |
+
89 CA -13.5440 4.2760 1.5320 C.3 1 ACE 0.1309
|
| 102 |
+
90 C -13.3460 3.0630 0.6280 C.2 1 ACE 0.2010
|
| 103 |
+
91 O -14.3430 2.3930 0.3470 O.2 1 ACE -0.3947
|
| 104 |
+
92 CB -14.0700 5.4430 0.6970 C.3 1 ACE -0.0101
|
| 105 |
+
93 CG -14.6240 6.6410 1.4600 C.3 1 ACE -0.0425
|
| 106 |
+
94 CD1 -14.8780 7.8360 0.5500 C.3 1 ACE -0.0625
|
| 107 |
+
95 CD2 -15.8900 6.2810 2.2090 C.3 1 ACE -0.0625
|
| 108 |
+
96 OAE -12.5720 -0.6640 -0.8270 O.2 1 ACE -0.3419
|
| 109 |
+
97 CAG -12.3570 0.2980 -0.0690 C.2 1 ACE 0.2265
|
| 110 |
+
98 CAQ -12.1310 1.6340 -0.7180 C.3 1 ACE 0.1304
|
| 111 |
+
99 CAA -10.5780 1.5690 -0.7670 C.3 1 ACE -0.0320
|
| 112 |
+
100 NAC -12.1060 2.7960 0.1400 N.am 1 ACE -0.2743
|
| 113 |
+
101 CAO -12.3670 1.6880 -2.2320 C.3 1 ACE -0.0186
|
| 114 |
+
102 CAM -12.0300 3.0100 -2.9230 C.3 1 ACE -0.0449
|
| 115 |
+
103 CAK -13.2030 3.5560 -3.7330 C.3 1 ACE -0.0365
|
| 116 |
+
104 CAI -12.7090 4.5670 -4.7480 C.2 1 ACE -0.0987
|
| 117 |
+
105 N -12.4600 0.2190 1.2040 N.am 1 ACE -0.2611
|
| 118 |
+
106 CA -12.7420 -1.0440 1.9100 C.3 1 ACE 0.1403
|
| 119 |
+
107 C -14.2030 -1.4750 1.8680 C.2 1 ACE 0.2014
|
| 120 |
+
108 O -15.0190 -1.0160 2.6620 O.2 1 ACE -0.3945
|
| 121 |
+
109 CB -12.2950 -0.8600 3.3570 C.3 1 ACE 0.0216
|
| 122 |
+
110 CG -10.8350 -1.0450 3.5380 C.ar 1 ACE -0.0385
|
| 123 |
+
111 CD1 -10.3100 -2.2930 3.8520 C.ar 1 ACE -0.0601
|
| 124 |
+
112 CD2 -9.9720 0.0220 3.3710 C.ar 1 ACE -0.0601
|
| 125 |
+
113 CE1 -8.9450 -2.4560 4.0030 C.ar 1 ACE -0.0686
|
| 126 |
+
114 CE2 -8.6090 -0.1260 3.5180 C.ar 1 ACE -0.0686
|
| 127 |
+
115 CZ -8.0910 -1.3700 3.8290 C.ar 1 ACE -0.0687
|
| 128 |
+
116 N -14.5550 -2.4470 0.8940 N.am 1 ACE -0.2988
|
| 129 |
+
117 H1 1.5571 10.1983 10.8026 H 1 ACE 0.0467
|
| 130 |
+
118 H2 3.2951 10.5792 11.0496 H 1 ACE 0.0467
|
| 131 |
+
119 H3 2.0601 11.2549 12.1654 H 1 ACE 0.0467
|
| 132 |
+
120 H4 0.9598 8.2062 11.5264 H 1 ACE 0.1882
|
| 133 |
+
121 H5 3.0025 6.5203 12.5757 H 1 ACE 0.0800
|
| 134 |
+
122 H6 0.6932 7.0581 14.4571 H 1 ACE 0.0312
|
| 135 |
+
123 H7 2.4335 7.4073 14.7327 H 1 ACE 0.0312
|
| 136 |
+
124 H8 1.0326 4.7163 14.6334 H 1 ACE 0.0269
|
| 137 |
+
125 H9 1.9054 5.4796 16.0054 H 1 ACE 0.0269
|
| 138 |
+
126 H10 3.1635 4.5097 13.4146 H 1 ACE 0.0317
|
| 139 |
+
127 H11 3.1584 3.6249 14.9778 H 1 ACE 0.0317
|
| 140 |
+
128 H12 4.7016 5.0610 15.9530 H 1 ACE 0.0813
|
| 141 |
+
129 H13 4.2760 6.4306 14.8715 H 1 ACE 0.0813
|
| 142 |
+
130 H14 6.3880 5.4500 14.2902 H 1 ACE 0.1994
|
| 143 |
+
131 H15 5.3082 5.2286 13.0678 H 1 ACE 0.1994
|
| 144 |
+
132 H16 5.6982 3.9735 14.0588 H 1 ACE 0.1994
|
| 145 |
+
133 H17 -0.6612 6.3587 12.8775 H 1 ACE 0.1883
|
| 146 |
+
134 H18 -0.4717 4.6787 10.4015 H 1 ACE 0.0800
|
| 147 |
+
135 H19 -2.6054 3.5285 11.2587 H 1 ACE 0.0312
|
| 148 |
+
136 H20 -2.1585 4.1718 12.8751 H 1 ACE 0.0312
|
| 149 |
+
137 H21 0.0519 3.0076 12.6557 H 1 ACE 0.0269
|
| 150 |
+
138 H22 -0.5431 2.2653 11.1320 H 1 ACE 0.0269
|
| 151 |
+
139 H23 -1.1604 0.5815 12.5206 H 1 ACE 0.0317
|
| 152 |
+
140 H24 -2.5921 1.6301 12.7984 H 1 ACE 0.0317
|
| 153 |
+
141 H25 -1.2723 2.6745 14.7217 H 1 ACE 0.0813
|
| 154 |
+
142 H26 -0.1072 1.3219 14.5225 H 1 ACE 0.0813
|
| 155 |
+
143 H27 -1.7262 0.8698 16.2218 H 1 ACE 0.1994
|
| 156 |
+
144 H28 -1.9067 -0.1959 14.9804 H 1 ACE 0.1994
|
| 157 |
+
145 H29 -2.9744 1.0436 15.1629 H 1 ACE 0.1994
|
| 158 |
+
146 H30 -1.0982 6.1977 8.9837 H 1 ACE 0.1883
|
| 159 |
+
147 H31 -3.5991 7.7372 9.5601 H 1 ACE 0.0800
|
| 160 |
+
148 H32 -2.7148 9.3525 7.8428 H 1 ACE 0.0313
|
| 161 |
+
149 H33 -1.1775 8.4233 7.8392 H 1 ACE 0.0313
|
| 162 |
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150 H34 -0.8620 8.9311 10.2230 H 1 ACE 0.0301
|
| 163 |
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151 H35 -2.4028 9.8544 10.2322 H 1 ACE 0.0301
|
| 164 |
+
152 H36 -1.5179 11.3514 8.4830 H 1 ACE 0.0689
|
| 165 |
+
153 H37 0.0219 10.4265 8.4688 H 1 ACE 0.0689
|
| 166 |
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154 H38 -0.5567 11.3459 11.1344 H 1 ACE 0.2642
|
| 167 |
+
155 H39 1.4266 13.8909 8.6453 H 1 ACE 0.2615
|
| 168 |
+
156 H40 0.5143 12.5285 7.9421 H 1 ACE 0.2615
|
| 169 |
+
157 H41 0.5931 13.0732 11.9960 H 1 ACE 0.2615
|
| 170 |
+
158 H42 1.4624 14.2017 10.9219 H 1 ACE 0.2615
|
| 171 |
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159 H43 -5.1684 7.7797 7.9870 H 1 ACE 0.1885
|
| 172 |
+
160 H44 -4.5747 6.3999 5.4079 H 1 ACE 0.0821
|
| 173 |
+
161 H45 -6.8694 5.4760 5.4069 H 1 ACE 0.0453
|
| 174 |
+
162 H46 -7.1219 6.1122 7.0677 H 1 ACE 0.0453
|
| 175 |
+
163 H47 -6.0613 5.0246 8.9872 H 1 ACE 0.0530
|
| 176 |
+
164 H48 -5.6382 3.4411 5.0421 H 1 ACE 0.0530
|
| 177 |
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165 H49 -5.2028 2.9091 9.9251 H 1 ACE 0.0525
|
| 178 |
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166 H50 -4.7562 1.3310 5.9772 H 1 ACE 0.0525
|
| 179 |
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167 H51 -4.4489 0.9009 9.5134 H 1 ACE 0.2458
|
| 180 |
+
168 H52 -5.2132 7.5789 3.7226 H 1 ACE 0.1884
|
| 181 |
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169 H53 -6.6435 10.0558 4.0547 H 1 ACE 0.0823
|
| 182 |
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170 H54 -5.0718 9.5767 2.1715 H 1 ACE 0.0606
|
| 183 |
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171 H55 -6.6898 10.1389 1.6302 H 1 ACE 0.0606
|
| 184 |
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172 H56 -5.9465 8.2901 0.4688 H 1 ACE 0.2097
|
| 185 |
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173 H57 -8.6389 10.5568 3.0949 H 1 ACE 0.1883
|
| 186 |
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174 H58 -10.8410 8.9526 3.7456 H 1 ACE 0.0800
|
| 187 |
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175 H59 -10.4676 11.1124 1.6363 H 1 ACE 0.0313
|
| 188 |
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176 H60 -10.8923 11.3555 3.3647 H 1 ACE 0.0313
|
| 189 |
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177 H61 -13.0249 10.3803 3.0461 H 1 ACE 0.0301
|
| 190 |
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178 H62 -12.6040 9.8782 1.3736 H 1 ACE 0.0301
|
| 191 |
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179 H63 -12.2612 12.2649 0.7472 H 1 ACE 0.0689
|
| 192 |
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180 H64 -12.6936 12.7629 2.4180 H 1 ACE 0.0689
|
| 193 |
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181 H65 -14.9224 12.1775 2.0310 H 1 ACE 0.2642
|
| 194 |
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182 H66 -16.4221 11.1460 -0.9288 H 1 ACE 0.2615
|
| 195 |
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183 H67 -16.6550 11.7003 0.7509 H 1 ACE 0.2615
|
| 196 |
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184 H68 -12.8794 11.2460 -0.7444 H 1 ACE 0.2615
|
| 197 |
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185 H69 -14.2904 10.8830 -1.7740 H 1 ACE 0.2615
|
| 198 |
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186 H70 -9.0173 8.8835 -1.7225 H 1 ACE 0.0242
|
| 199 |
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187 H71 -8.6469 7.1788 -2.1506 H 1 ACE 0.0242
|
| 200 |
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188 H72 -7.8168 7.9564 -0.7603 H 1 ACE 0.0242
|
| 201 |
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189 H73 -9.0924 9.2047 0.4414 H 1 ACE 0.1839
|
| 202 |
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190 H74 -11.1613 8.6075 -1.5764 H 1 ACE 0.0279
|
| 203 |
+
191 H75 -11.9790 7.2364 -0.7530 H 1 ACE 0.0279
|
| 204 |
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192 H76 -10.6099 5.7726 -2.4434 H 1 ACE 0.0284
|
| 205 |
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193 H77 -10.4925 7.3074 -3.3693 H 1 ACE 0.0284
|
| 206 |
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194 H78 -12.9991 7.5208 -3.2583 H 1 ACE 0.0388
|
| 207 |
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195 H79 -13.0703 5.9261 -2.4347 H 1 ACE 0.0388
|
| 208 |
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196 H80 -12.0928 6.4644 -5.3158 H 1 ACE 0.0450
|
| 209 |
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197 H81 -7.8697 6.7809 1.1482 H 1 ACE 0.1889
|
| 210 |
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198 H82 -7.8407 3.9870 0.4820 H 1 ACE 0.0803
|
| 211 |
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199 H83 -6.4854 3.8226 2.6545 H 1 ACE 0.0337
|
| 212 |
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200 H84 -6.7479 5.5896 2.8434 H 1 ACE 0.0337
|
| 213 |
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201 H85 -5.6765 5.8991 0.5998 H 1 ACE 0.0504
|
| 214 |
+
202 H86 -5.2623 4.1514 0.6271 H 1 ACE 0.0504
|
| 215 |
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203 H87 -2.1905 4.9998 2.0087 H 1 ACE 0.1814
|
| 216 |
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204 H88 -3.0875 4.2795 0.7139 H 1 ACE 0.1814
|
| 217 |
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205 H89 -9.3742 5.8384 3.1920 H 1 ACE 0.1883
|
| 218 |
+
206 H90 -10.2577 3.4491 4.5241 H 1 ACE 0.0800
|
| 219 |
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207 H91 -11.9538 4.8928 5.6385 H 1 ACE 0.0315
|
| 220 |
+
208 H92 -11.4076 6.2499 4.5961 H 1 ACE 0.0315
|
| 221 |
+
209 H93 -9.0655 5.8257 5.5117 H 1 ACE 0.0298
|
| 222 |
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210 H94 -9.5071 7.1155 7.5793 H 1 ACE 0.0232
|
| 223 |
+
211 H95 -11.2589 6.7547 7.4137 H 1 ACE 0.0232
|
| 224 |
+
212 H96 -10.4233 7.7413 6.1667 H 1 ACE 0.0232
|
| 225 |
+
213 H97 -9.4532 3.5796 6.4421 H 1 ACE 0.0232
|
| 226 |
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214 H98 -10.5739 4.2850 7.6558 H 1 ACE 0.0232
|
| 227 |
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215 H99 -8.8349 4.7351 7.6705 H 1 ACE 0.0232
|
| 228 |
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216 H100 -11.8480 5.4626 2.0328 H 1 ACE 0.1883
|
| 229 |
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217 H101 -14.3134 4.0189 2.2750 H 1 ACE 0.0800
|
| 230 |
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218 H102 -14.8753 5.0563 0.0551 H 1 ACE 0.0315
|
| 231 |
+
219 H103 -13.2415 5.8028 0.0693 H 1 ACE 0.0315
|
| 232 |
+
220 H104 -13.8670 6.9392 2.2003 H 1 ACE 0.0298
|
| 233 |
+
221 H105 -15.2756 8.6717 1.1446 H 1 ACE 0.0232
|
| 234 |
+
222 H106 -15.6072 7.5581 -0.2253 H 1 ACE 0.0232
|
| 235 |
+
223 H107 -13.9347 8.1412 0.0736 H 1 ACE 0.0232
|
| 236 |
+
224 H108 -15.6963 5.4178 2.8627 H 1 ACE 0.0232
|
| 237 |
+
225 H109 -16.6818 6.0256 1.4894 H 1 ACE 0.0232
|
| 238 |
+
226 H110 -16.2115 7.1381 2.8190 H 1 ACE 0.0232
|
| 239 |
+
227 H111 -10.1868 2.4889 -1.2260 H 1 ACE 0.0242
|
| 240 |
+
228 H112 -10.2660 0.6998 -1.3646 H 1 ACE 0.0242
|
| 241 |
+
229 H113 -10.1826 1.4724 0.2549 H 1 ACE 0.0242
|
| 242 |
+
230 H114 -11.2871 3.3314 0.3468 H 1 ACE 0.1839
|
| 243 |
+
231 H115 -13.4312 1.4768 -2.4132 H 1 ACE 0.0279
|
| 244 |
+
232 H116 -11.7531 0.9016 -2.6953 H 1 ACE 0.0279
|
| 245 |
+
233 H117 -11.1778 2.8484 -3.5995 H 1 ACE 0.0284
|
| 246 |
+
234 H118 -11.7547 3.7496 -2.1567 H 1 ACE 0.0284
|
| 247 |
+
235 H119 -13.9190 4.0422 -3.0541 H 1 ACE 0.0388
|
| 248 |
+
236 H120 -13.7001 2.7268 -4.2577 H 1 ACE 0.0388
|
| 249 |
+
237 H121 -12.5769 4.2276 -5.7743 H 1 ACE 0.0450
|
| 250 |
+
238 H122 -12.3439 1.0522 1.7447 H 1 ACE 0.1891
|
| 251 |
+
239 H123 -12.1433 -1.8410 1.4449 H 1 ACE 0.0825
|
| 252 |
+
240 H124 -12.8221 -1.5947 3.9833 H 1 ACE 0.0474
|
| 253 |
+
241 H125 -12.5626 0.1567 3.6804 H 1 ACE 0.0474
|
| 254 |
+
242 H126 -10.9727 -3.1414 3.9790 H 1 ACE 0.0557
|
| 255 |
+
243 H127 -10.3755 0.9960 3.1190 H 1 ACE 0.0557
|
| 256 |
+
244 H128 -8.5400 -3.4290 4.2568 H 1 ACE 0.0599
|
| 257 |
+
245 H129 -7.9496 0.7249 3.3910 H 1 ACE 0.0599
|
| 258 |
+
246 H130 -7.0202 -1.4997 3.9373 H 1 ACE 0.0559
|
| 259 |
+
247 H131 -15.5006 -2.7648 0.8237 H 1 ACE 0.1815
|
| 260 |
+
248 H132 -13.8573 -2.8136 0.2785 H 1 ACE 0.1815
|
| 261 |
+
@<TRIPOS>BOND
|
| 262 |
+
1 1 2 2
|
| 263 |
+
2 1 3 1
|
| 264 |
+
3 4 1 am
|
| 265 |
+
4 5 4 1
|
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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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17 22 15 am
|
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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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|
| 493 |
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|
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|
| 495 |
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|
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|
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|
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+
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|
| 499 |
+
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|
| 500 |
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|
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|
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249 116 247 1
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250 116 248 1
|
| 512 |
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@<TRIPOS>SUBSTRUCTURE
|
| 513 |
+
1 ACE 1
|
| 514 |
+
|
5zjy/5zjy_ligand.sdf
ADDED
|
@@ -0,0 +1,500 @@
|
|
|
|
|
|
|
|
|
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| 1 |
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5zjy_ligand
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| 2 |
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| 3 |
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| 4 |
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|
| 458 |
+
84206 1 0 0 0
|
| 459 |
+
85207 1 0 0 0
|
| 460 |
+
86208 1 0 0 0
|
| 461 |
+
86209 1 0 0 0
|
| 462 |
+
86210 1 0 0 0
|
| 463 |
+
87211 1 0 0 0
|
| 464 |
+
87212 1 0 0 0
|
| 465 |
+
87213 1 0 0 0
|
| 466 |
+
88214 1 0 0 0
|
| 467 |
+
89215 1 0 0 0
|
| 468 |
+
92216 1 0 0 0
|
| 469 |
+
92217 1 0 0 0
|
| 470 |
+
93218 1 0 0 0
|
| 471 |
+
94219 1 0 0 0
|
| 472 |
+
94220 1 0 0 0
|
| 473 |
+
94221 1 0 0 0
|
| 474 |
+
95222 1 0 0 0
|
| 475 |
+
95223 1 0 0 0
|
| 476 |
+
95224 1 0 0 0
|
| 477 |
+
99225 1 0 0 0
|
| 478 |
+
99226 1 0 0 0
|
| 479 |
+
99227 1 0 0 0
|
| 480 |
+
100228 1 0 0 0
|
| 481 |
+
101229 1 0 0 0
|
| 482 |
+
101230 1 0 0 0
|
| 483 |
+
102231 1 0 0 0
|
| 484 |
+
102232 1 0 0 0
|
| 485 |
+
103233 1 0 0 0
|
| 486 |
+
103234 1 0 0 0
|
| 487 |
+
104235 1 0 0 0
|
| 488 |
+
105236 1 0 0 0
|
| 489 |
+
106237 1 0 0 0
|
| 490 |
+
109238 1 0 0 0
|
| 491 |
+
109239 1 0 0 0
|
| 492 |
+
111240 1 0 0 0
|
| 493 |
+
112241 1 0 0 0
|
| 494 |
+
113242 1 0 0 0
|
| 495 |
+
114243 1 0 0 0
|
| 496 |
+
115244 1 0 0 0
|
| 497 |
+
116245 1 0 0 0
|
| 498 |
+
116246 1 0 0 0
|
| 499 |
+
M END
|
| 500 |
+
$$$$
|
5zjy/5zjy_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zjy/5zjy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zjy/5zjy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zjy/5zjy_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,352 @@
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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 |
+
COMPND 5zjy_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 6.196 -3.479 3.439 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 5.431 -3.085 4.312 1.00 0.00 O
|
| 4 |
+
HETATM 3 C2 UNL 1 7.662 -3.721 3.685 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 5.776 -3.763 2.156 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 4.377 -3.644 1.800 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 4.035 -4.640 0.676 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 4.704 -4.741 -0.349 1.00 0.00 O
|
| 9 |
+
HETATM 8 C5 UNL 1 3.950 -2.201 1.458 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 4.943 -1.325 0.680 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 5.254 -1.722 -0.765 1.00 0.00 C
|
| 12 |
+
HETATM 11 C8 UNL 1 4.010 -1.827 -1.639 1.00 0.00 C
|
| 13 |
+
HETATM 12 N2 UNL 1 4.389 -2.126 -3.028 1.00 0.00 N1+
|
| 14 |
+
HETATM 13 N3 UNL 1 2.897 -5.391 0.895 1.00 0.00 N
|
| 15 |
+
HETATM 14 C9 UNL 1 2.579 -6.575 0.084 1.00 0.00 C
|
| 16 |
+
HETATM 15 C10 UNL 1 1.086 -6.610 -0.325 1.00 0.00 C
|
| 17 |
+
HETATM 16 O3 UNL 1 0.583 -7.594 -0.869 1.00 0.00 O
|
| 18 |
+
HETATM 17 C11 UNL 1 3.091 -7.841 0.796 1.00 0.00 C
|
| 19 |
+
HETATM 18 C12 UNL 1 2.721 -9.207 0.209 1.00 0.00 C
|
| 20 |
+
HETATM 19 C13 UNL 1 3.073 -9.409 -1.271 1.00 0.00 C
|
| 21 |
+
HETATM 20 C14 UNL 1 2.565 -10.772 -1.739 1.00 0.00 C
|
| 22 |
+
HETATM 21 N4 UNL 1 2.750 -10.899 -3.201 1.00 0.00 N1+
|
| 23 |
+
HETATM 22 N5 UNL 1 0.437 -5.399 -0.255 1.00 0.00 N
|
| 24 |
+
HETATM 23 C15 UNL 1 -0.823 -5.127 -0.946 1.00 0.00 C
|
| 25 |
+
HETATM 24 C16 UNL 1 -1.995 -5.866 -0.289 1.00 0.00 C
|
| 26 |
+
HETATM 25 O4 UNL 1 -2.870 -6.443 -0.922 1.00 0.00 O
|
| 27 |
+
HETATM 26 C17 UNL 1 -0.730 -5.349 -2.465 1.00 0.00 C
|
| 28 |
+
HETATM 27 C18 UNL 1 0.532 -4.746 -3.095 1.00 0.00 C
|
| 29 |
+
HETATM 28 C19 UNL 1 0.613 -3.225 -2.959 1.00 0.00 C
|
| 30 |
+
HETATM 29 N6 UNL 1 0.374 -2.599 -4.246 1.00 0.00 N
|
| 31 |
+
HETATM 30 C20 UNL 1 1.350 -2.401 -5.163 1.00 0.00 C
|
| 32 |
+
HETATM 31 N7 UNL 1 0.824 -2.221 -6.385 1.00 0.00 N
|
| 33 |
+
HETATM 32 N8 UNL 1 2.617 -2.360 -4.923 1.00 0.00 N
|
| 34 |
+
HETATM 33 N9 UNL 1 -2.053 -5.685 1.079 1.00 0.00 N
|
| 35 |
+
HETATM 34 C21 UNL 1 -3.176 -6.187 1.873 1.00 0.00 C
|
| 36 |
+
HETATM 35 C22 UNL 1 -3.335 -5.276 3.107 1.00 0.00 C
|
| 37 |
+
HETATM 36 O5 UNL 1 -3.465 -5.669 4.258 1.00 0.00 O
|
| 38 |
+
HETATM 37 C23 UNL 1 -3.011 -7.671 2.231 1.00 0.00 C
|
| 39 |
+
HETATM 38 C24 UNL 1 -4.346 -8.368 2.340 1.00 0.00 C
|
| 40 |
+
HETATM 39 C25 UNL 1 -4.974 -8.872 1.191 1.00 0.00 C
|
| 41 |
+
HETATM 40 C26 UNL 1 -4.993 -8.486 3.576 1.00 0.00 C
|
| 42 |
+
HETATM 41 C27 UNL 1 -6.222 -9.489 1.277 1.00 0.00 C
|
| 43 |
+
HETATM 42 C28 UNL 1 -6.239 -9.109 3.664 1.00 0.00 C
|
| 44 |
+
HETATM 43 C29 UNL 1 -6.841 -9.601 2.516 1.00 0.00 C
|
| 45 |
+
HETATM 44 O6 UNL 1 -8.069 -10.184 2.649 1.00 0.00 O
|
| 46 |
+
HETATM 45 N10 UNL 1 -3.376 -3.933 2.781 1.00 0.00 N
|
| 47 |
+
HETATM 46 C30 UNL 1 -4.095 -2.979 3.626 1.00 0.00 C
|
| 48 |
+
HETATM 47 C31 UNL 1 -4.331 -1.740 2.740 1.00 0.00 C
|
| 49 |
+
HETATM 48 O7 UNL 1 -3.915 -1.701 1.582 1.00 0.00 O
|
| 50 |
+
HETATM 49 C32 UNL 1 -3.401 -2.606 4.934 1.00 0.00 C
|
| 51 |
+
HETATM 50 O8 UNL 1 -4.354 -2.010 5.814 1.00 0.00 O
|
| 52 |
+
HETATM 51 N11 UNL 1 -5.079 -0.726 3.297 1.00 0.00 N
|
| 53 |
+
HETATM 52 C33 UNL 1 -6.112 -0.112 2.459 1.00 0.00 C
|
| 54 |
+
HETATM 53 C34 UNL 1 -5.574 0.676 1.246 1.00 0.00 C
|
| 55 |
+
HETATM 54 O9 UNL 1 -6.116 0.575 0.147 1.00 0.00 O
|
| 56 |
+
HETATM 55 C35 UNL 1 -7.080 0.743 3.301 1.00 0.00 C
|
| 57 |
+
HETATM 56 C36 UNL 1 -6.430 1.872 4.105 1.00 0.00 C
|
| 58 |
+
HETATM 57 C37 UNL 1 -7.421 2.481 5.100 1.00 0.00 C
|
| 59 |
+
HETATM 58 N12 UNL 1 -6.781 3.543 5.859 1.00 0.00 N
|
| 60 |
+
HETATM 59 C38 UNL 1 -6.026 3.286 6.947 1.00 0.00 C
|
| 61 |
+
HETATM 60 N13 UNL 1 -5.594 2.134 7.304 1.00 0.00 N
|
| 62 |
+
HETATM 61 N14 UNL 1 -5.727 4.387 7.666 1.00 0.00 N
|
| 63 |
+
HETATM 62 O10 UNL 1 -3.614 1.535 -1.735 1.00 0.00 O
|
| 64 |
+
HETATM 63 C39 UNL 1 -3.234 1.638 -0.564 1.00 0.00 C
|
| 65 |
+
HETATM 64 C40 UNL 1 -3.998 2.496 0.506 1.00 0.00 C
|
| 66 |
+
HETATM 65 C41 UNL 1 -3.033 3.443 1.242 1.00 0.00 C
|
| 67 |
+
HETATM 66 N15 UNL 1 -4.561 1.569 1.517 1.00 0.00 N
|
| 68 |
+
HETATM 67 C42 UNL 1 -5.140 3.404 -0.084 1.00 0.00 C
|
| 69 |
+
HETATM 68 C43 UNL 1 -4.998 4.072 -1.469 1.00 0.00 C
|
| 70 |
+
HETATM 69 C44 UNL 1 -3.716 4.852 -1.748 1.00 0.00 C
|
| 71 |
+
HETATM 70 C45 UNL 1 -3.766 5.468 -3.125 1.00 0.00 C
|
| 72 |
+
HETATM 71 N16 UNL 1 -2.087 0.937 -0.300 1.00 0.00 N
|
| 73 |
+
HETATM 72 C46 UNL 1 -1.338 0.699 0.921 1.00 0.00 C
|
| 74 |
+
HETATM 73 C47 UNL 1 -0.180 1.677 1.236 1.00 0.00 C
|
| 75 |
+
HETATM 74 O11 UNL 1 0.071 1.942 2.417 1.00 0.00 O
|
| 76 |
+
HETATM 75 C48 UNL 1 -0.754 -0.736 0.916 1.00 0.00 C
|
| 77 |
+
HETATM 76 C49 UNL 1 -0.353 -1.177 2.326 1.00 0.00 C
|
| 78 |
+
HETATM 77 C50 UNL 1 0.140 -2.604 2.422 1.00 0.00 C
|
| 79 |
+
HETATM 78 O12 UNL 1 0.445 -3.315 1.467 1.00 0.00 O
|
| 80 |
+
HETATM 79 N17 UNL 1 0.280 -3.059 3.702 1.00 0.00 N
|
| 81 |
+
HETATM 80 N18 UNL 1 0.805 2.024 0.347 1.00 0.00 N
|
| 82 |
+
HETATM 81 C51 UNL 1 0.694 2.964 -0.784 1.00 0.00 C
|
| 83 |
+
HETATM 82 C52 UNL 1 0.186 4.352 -0.341 1.00 0.00 C
|
| 84 |
+
HETATM 83 O13 UNL 1 -0.613 5.018 -1.000 1.00 0.00 O
|
| 85 |
+
HETATM 84 C53 UNL 1 -0.012 2.492 -2.057 1.00 0.00 C
|
| 86 |
+
HETATM 85 C54 UNL 1 0.497 1.181 -2.680 1.00 0.00 C
|
| 87 |
+
HETATM 86 C55 UNL 1 -0.260 0.944 -3.989 1.00 0.00 C
|
| 88 |
+
HETATM 87 C56 UNL 1 2.004 1.195 -2.941 1.00 0.00 C
|
| 89 |
+
HETATM 88 N19 UNL 1 0.703 4.967 0.768 1.00 0.00 N
|
| 90 |
+
HETATM 89 C57 UNL 1 2.026 5.631 0.746 1.00 0.00 C
|
| 91 |
+
HETATM 90 C58 UNL 1 2.174 6.720 -0.371 1.00 0.00 C
|
| 92 |
+
HETATM 91 O14 UNL 1 3.266 7.088 -0.778 1.00 0.00 O
|
| 93 |
+
HETATM 92 C59 UNL 1 3.204 4.650 0.805 1.00 0.00 C
|
| 94 |
+
HETATM 93 C60 UNL 1 4.540 5.236 1.310 1.00 0.00 C
|
| 95 |
+
HETATM 94 C61 UNL 1 4.440 5.830 2.716 1.00 0.00 C
|
| 96 |
+
HETATM 95 C62 UNL 1 5.620 4.145 1.286 1.00 0.00 C
|
| 97 |
+
HETATM 96 O15 UNL 1 2.349 9.242 -3.554 1.00 0.00 O
|
| 98 |
+
HETATM 97 C63 UNL 1 1.765 8.317 -2.997 1.00 0.00 C
|
| 99 |
+
HETATM 98 C64 UNL 1 0.952 8.504 -1.672 1.00 0.00 C
|
| 100 |
+
HETATM 99 C65 UNL 1 1.530 9.700 -0.892 1.00 0.00 C
|
| 101 |
+
HETATM 100 N20 UNL 1 0.993 7.289 -0.812 1.00 0.00 N
|
| 102 |
+
HETATM 101 C66 UNL 1 -0.541 8.830 -1.986 1.00 0.00 C
|
| 103 |
+
HETATM 102 C67 UNL 1 -1.244 7.830 -2.911 1.00 0.00 C
|
| 104 |
+
HETATM 103 C68 UNL 1 -2.761 7.765 -2.660 1.00 0.00 C
|
| 105 |
+
HETATM 104 C69 UNL 1 -3.373 6.691 -3.509 1.00 0.00 C
|
| 106 |
+
HETATM 105 N21 UNL 1 1.690 7.064 -3.563 1.00 0.00 N
|
| 107 |
+
HETATM 106 C70 UNL 1 2.583 6.665 -4.652 1.00 0.00 C
|
| 108 |
+
HETATM 107 C71 UNL 1 2.044 5.331 -5.169 1.00 0.00 C
|
| 109 |
+
HETATM 108 O16 UNL 1 1.736 4.401 -4.426 1.00 0.00 O
|
| 110 |
+
HETATM 109 C72 UNL 1 4.020 6.469 -4.137 1.00 0.00 C
|
| 111 |
+
HETATM 110 C73 UNL 1 5.022 6.123 -5.211 1.00 0.00 C
|
| 112 |
+
HETATM 111 C74 UNL 1 5.358 4.788 -5.475 1.00 0.00 C
|
| 113 |
+
HETATM 112 C75 UNL 1 5.643 7.138 -5.945 1.00 0.00 C
|
| 114 |
+
HETATM 113 C76 UNL 1 6.320 4.480 -6.438 1.00 0.00 C
|
| 115 |
+
HETATM 114 C77 UNL 1 6.607 6.827 -6.905 1.00 0.00 C
|
| 116 |
+
HETATM 115 C78 UNL 1 6.946 5.497 -7.151 1.00 0.00 C
|
| 117 |
+
HETATM 116 N22 UNL 1 1.922 5.208 -6.523 1.00 0.00 N
|
| 118 |
+
HETATM 117 H1 UNL 1 8.049 -2.940 4.349 1.00 0.00 H
|
| 119 |
+
HETATM 118 H2 UNL 1 7.788 -4.700 4.157 1.00 0.00 H
|
| 120 |
+
HETATM 119 H3 UNL 1 8.239 -3.694 2.755 1.00 0.00 H
|
| 121 |
+
HETATM 120 H4 UNL 1 6.425 -4.175 1.499 1.00 0.00 H
|
| 122 |
+
HETATM 121 H5 UNL 1 3.796 -3.949 2.682 1.00 0.00 H
|
| 123 |
+
HETATM 122 H6 UNL 1 3.771 -1.687 2.416 1.00 0.00 H
|
| 124 |
+
HETATM 123 H7 UNL 1 2.976 -2.212 0.950 1.00 0.00 H
|
| 125 |
+
HETATM 124 H8 UNL 1 5.885 -1.264 1.235 1.00 0.00 H
|
| 126 |
+
HETATM 125 H9 UNL 1 4.538 -0.307 0.665 1.00 0.00 H
|
| 127 |
+
HETATM 126 H10 UNL 1 5.923 -0.956 -1.183 1.00 0.00 H
|
| 128 |
+
HETATM 127 H11 UNL 1 5.830 -2.653 -0.789 1.00 0.00 H
|
| 129 |
+
HETATM 128 H12 UNL 1 3.351 -2.630 -1.310 1.00 0.00 H
|
| 130 |
+
HETATM 129 H13 UNL 1 3.457 -0.887 -1.650 1.00 0.00 H
|
| 131 |
+
HETATM 130 H14 UNL 1 4.980 -1.399 -3.447 1.00 0.00 H
|
| 132 |
+
HETATM 131 H15 UNL 1 3.550 -2.194 -3.657 1.00 0.00 H
|
| 133 |
+
HETATM 132 H16 UNL 1 4.864 -3.030 -3.114 1.00 0.00 H
|
| 134 |
+
HETATM 133 H17 UNL 1 2.439 -5.316 1.800 1.00 0.00 H
|
| 135 |
+
HETATM 134 H18 UNL 1 3.121 -6.477 -0.866 1.00 0.00 H
|
| 136 |
+
HETATM 135 H19 UNL 1 4.185 -7.786 0.856 1.00 0.00 H
|
| 137 |
+
HETATM 136 H20 UNL 1 2.739 -7.828 1.837 1.00 0.00 H
|
| 138 |
+
HETATM 137 H21 UNL 1 1.652 -9.395 0.370 1.00 0.00 H
|
| 139 |
+
HETATM 138 H22 UNL 1 3.235 -9.978 0.800 1.00 0.00 H
|
| 140 |
+
HETATM 139 H23 UNL 1 4.159 -9.345 -1.402 1.00 0.00 H
|
| 141 |
+
HETATM 140 H24 UNL 1 2.634 -8.619 -1.889 1.00 0.00 H
|
| 142 |
+
HETATM 141 H25 UNL 1 1.499 -10.907 -1.544 1.00 0.00 H
|
| 143 |
+
HETATM 142 H26 UNL 1 3.123 -11.591 -1.272 1.00 0.00 H
|
| 144 |
+
HETATM 143 H27 UNL 1 3.729 -10.779 -3.487 1.00 0.00 H
|
| 145 |
+
HETATM 144 H28 UNL 1 2.175 -10.219 -3.715 1.00 0.00 H
|
| 146 |
+
HETATM 145 H29 UNL 1 2.452 -11.833 -3.518 1.00 0.00 H
|
| 147 |
+
HETATM 146 H30 UNL 1 0.818 -4.661 0.335 1.00 0.00 H
|
| 148 |
+
HETATM 147 H31 UNL 1 -1.026 -4.065 -0.761 1.00 0.00 H
|
| 149 |
+
HETATM 148 H32 UNL 1 -0.741 -6.427 -2.690 1.00 0.00 H
|
| 150 |
+
HETATM 149 H33 UNL 1 -1.626 -4.931 -2.946 1.00 0.00 H
|
| 151 |
+
HETATM 150 H34 UNL 1 0.577 -5.057 -4.146 1.00 0.00 H
|
| 152 |
+
HETATM 151 H35 UNL 1 1.427 -5.181 -2.630 1.00 0.00 H
|
| 153 |
+
HETATM 152 H36 UNL 1 -0.103 -2.814 -2.238 1.00 0.00 H
|
| 154 |
+
HETATM 153 H37 UNL 1 1.604 -2.943 -2.591 1.00 0.00 H
|
| 155 |
+
HETATM 154 H38 UNL 1 -0.495 -2.910 -4.671 1.00 0.00 H
|
| 156 |
+
HETATM 155 H39 UNL 1 -0.048 -1.692 -6.393 1.00 0.00 H
|
| 157 |
+
HETATM 156 H40 UNL 1 1.428 -1.900 -7.134 1.00 0.00 H
|
| 158 |
+
HETATM 157 H41 UNL 1 3.037 -2.210 -5.856 1.00 0.00 H
|
| 159 |
+
HETATM 158 H42 UNL 1 -1.333 -5.126 1.527 1.00 0.00 H
|
| 160 |
+
HETATM 159 H43 UNL 1 -4.083 -6.052 1.269 1.00 0.00 H
|
| 161 |
+
HETATM 160 H44 UNL 1 -2.435 -7.803 3.157 1.00 0.00 H
|
| 162 |
+
HETATM 161 H45 UNL 1 -2.424 -8.188 1.457 1.00 0.00 H
|
| 163 |
+
HETATM 162 H46 UNL 1 -4.495 -8.771 0.216 1.00 0.00 H
|
| 164 |
+
HETATM 163 H47 UNL 1 -4.539 -8.090 4.479 1.00 0.00 H
|
| 165 |
+
HETATM 164 H48 UNL 1 -6.691 -9.874 0.377 1.00 0.00 H
|
| 166 |
+
HETATM 165 H49 UNL 1 -6.738 -9.201 4.622 1.00 0.00 H
|
| 167 |
+
HETATM 166 H50 UNL 1 -8.420 -10.386 1.768 1.00 0.00 H
|
| 168 |
+
HETATM 167 H51 UNL 1 -3.442 -3.717 1.787 1.00 0.00 H
|
| 169 |
+
HETATM 168 H52 UNL 1 -5.082 -3.408 3.838 1.00 0.00 H
|
| 170 |
+
HETATM 169 H53 UNL 1 -2.601 -1.879 4.766 1.00 0.00 H
|
| 171 |
+
HETATM 170 H54 UNL 1 -2.963 -3.474 5.437 1.00 0.00 H
|
| 172 |
+
HETATM 171 H55 UNL 1 -4.503 -2.626 6.558 1.00 0.00 H
|
| 173 |
+
HETATM 172 H56 UNL 1 -5.354 -0.901 4.266 1.00 0.00 H
|
| 174 |
+
HETATM 173 H57 UNL 1 -6.683 -0.951 2.034 1.00 0.00 H
|
| 175 |
+
HETATM 174 H58 UNL 1 -7.847 1.172 2.644 1.00 0.00 H
|
| 176 |
+
HETATM 175 H59 UNL 1 -7.599 0.069 3.993 1.00 0.00 H
|
| 177 |
+
HETATM 176 H60 UNL 1 -5.550 1.500 4.643 1.00 0.00 H
|
| 178 |
+
HETATM 177 H61 UNL 1 -6.072 2.661 3.428 1.00 0.00 H
|
| 179 |
+
HETATM 178 H62 UNL 1 -8.273 2.903 4.559 1.00 0.00 H
|
| 180 |
+
HETATM 179 H63 UNL 1 -7.823 1.715 5.773 1.00 0.00 H
|
| 181 |
+
HETATM 180 H64 UNL 1 -7.239 4.443 5.791 1.00 0.00 H
|
| 182 |
+
HETATM 181 H65 UNL 1 -5.055 2.293 8.164 1.00 0.00 H
|
| 183 |
+
HETATM 182 H66 UNL 1 -6.540 4.699 8.192 1.00 0.00 H
|
| 184 |
+
HETATM 183 H67 UNL 1 -5.513 5.167 7.050 1.00 0.00 H
|
| 185 |
+
HETATM 184 H68 UNL 1 -3.575 4.194 1.833 1.00 0.00 H
|
| 186 |
+
HETATM 185 H69 UNL 1 -2.384 3.971 0.545 1.00 0.00 H
|
| 187 |
+
HETATM 186 H70 UNL 1 -2.404 2.923 1.967 1.00 0.00 H
|
| 188 |
+
HETATM 187 H71 UNL 1 -4.111 1.476 2.418 1.00 0.00 H
|
| 189 |
+
HETATM 188 H72 UNL 1 -5.364 4.202 0.641 1.00 0.00 H
|
| 190 |
+
HETATM 189 H73 UNL 1 -6.085 2.851 -0.137 1.00 0.00 H
|
| 191 |
+
HETATM 190 H74 UNL 1 -5.852 4.755 -1.582 1.00 0.00 H
|
| 192 |
+
HETATM 191 H75 UNL 1 -5.140 3.308 -2.246 1.00 0.00 H
|
| 193 |
+
HETATM 192 H76 UNL 1 -3.579 5.610 -0.972 1.00 0.00 H
|
| 194 |
+
HETATM 193 H77 UNL 1 -2.862 4.173 -1.725 1.00 0.00 H
|
| 195 |
+
HETATM 194 H78 UNL 1 -4.146 4.803 -3.902 1.00 0.00 H
|
| 196 |
+
HETATM 195 H79 UNL 1 -1.804 0.427 -1.126 1.00 0.00 H
|
| 197 |
+
HETATM 196 H80 UNL 1 -2.054 0.774 1.745 1.00 0.00 H
|
| 198 |
+
HETATM 197 H81 UNL 1 0.114 -0.799 0.247 1.00 0.00 H
|
| 199 |
+
HETATM 198 H82 UNL 1 -1.492 -1.442 0.517 1.00 0.00 H
|
| 200 |
+
HETATM 199 H83 UNL 1 0.459 -0.546 2.702 1.00 0.00 H
|
| 201 |
+
HETATM 200 H84 UNL 1 -1.207 -1.065 3.002 1.00 0.00 H
|
| 202 |
+
HETATM 201 H85 UNL 1 0.120 -2.460 4.507 1.00 0.00 H
|
| 203 |
+
HETATM 202 H86 UNL 1 0.639 -3.983 3.890 1.00 0.00 H
|
| 204 |
+
HETATM 203 H87 UNL 1 1.535 2.385 0.951 1.00 0.00 H
|
| 205 |
+
HETATM 204 H88 UNL 1 1.733 3.146 -1.078 1.00 0.00 H
|
| 206 |
+
HETATM 205 H89 UNL 1 -1.086 2.448 -1.891 1.00 0.00 H
|
| 207 |
+
HETATM 206 H90 UNL 1 0.098 3.285 -2.809 1.00 0.00 H
|
| 208 |
+
HETATM 207 H91 UNL 1 0.282 0.348 -2.002 1.00 0.00 H
|
| 209 |
+
HETATM 208 H92 UNL 1 -1.322 0.764 -3.800 1.00 0.00 H
|
| 210 |
+
HETATM 209 H93 UNL 1 0.138 0.081 -4.523 1.00 0.00 H
|
| 211 |
+
HETATM 210 H94 UNL 1 -0.177 1.804 -4.662 1.00 0.00 H
|
| 212 |
+
HETATM 211 H95 UNL 1 2.565 1.260 -2.005 1.00 0.00 H
|
| 213 |
+
HETATM 212 H96 UNL 1 2.320 0.276 -3.444 1.00 0.00 H
|
| 214 |
+
HETATM 213 H97 UNL 1 2.297 2.036 -3.572 1.00 0.00 H
|
| 215 |
+
HETATM 214 H98 UNL 1 0.028 5.661 1.070 1.00 0.00 H
|
| 216 |
+
HETATM 215 H99 UNL 1 2.013 6.204 1.679 1.00 0.00 H
|
| 217 |
+
HETATM 216 HA0 UNL 1 3.371 4.230 -0.194 1.00 0.00 H
|
| 218 |
+
HETATM 217 HA1 UNL 1 2.940 3.818 1.470 1.00 0.00 H
|
| 219 |
+
HETATM 218 HA2 UNL 1 4.877 6.027 0.631 1.00 0.00 H
|
| 220 |
+
HETATM 219 HA3 UNL 1 5.429 6.106 3.096 1.00 0.00 H
|
| 221 |
+
HETATM 220 HA4 UNL 1 3.837 6.742 2.720 1.00 0.00 H
|
| 222 |
+
HETATM 221 HA5 UNL 1 3.994 5.119 3.418 1.00 0.00 H
|
| 223 |
+
HETATM 222 HA6 UNL 1 6.596 4.562 1.560 1.00 0.00 H
|
| 224 |
+
HETATM 223 HA7 UNL 1 5.719 3.714 0.282 1.00 0.00 H
|
| 225 |
+
HETATM 224 HA8 UNL 1 5.385 3.339 1.987 1.00 0.00 H
|
| 226 |
+
HETATM 225 HA9 UNL 1 1.457 10.625 -1.479 1.00 0.00 H
|
| 227 |
+
HETATM 226 HB0 UNL 1 0.986 9.852 0.047 1.00 0.00 H
|
| 228 |
+
HETATM 227 HB1 UNL 1 2.584 9.556 -0.645 1.00 0.00 H
|
| 229 |
+
HETATM 228 HB2 UNL 1 0.171 6.690 -0.826 1.00 0.00 H
|
| 230 |
+
HETATM 229 HB3 UNL 1 -1.089 8.891 -1.037 1.00 0.00 H
|
| 231 |
+
HETATM 230 HB4 UNL 1 -0.614 9.821 -2.450 1.00 0.00 H
|
| 232 |
+
HETATM 231 HB5 UNL 1 -1.057 8.110 -3.957 1.00 0.00 H
|
| 233 |
+
HETATM 232 HB6 UNL 1 -0.840 6.821 -2.786 1.00 0.00 H
|
| 234 |
+
HETATM 233 HB7 UNL 1 -2.960 7.594 -1.596 1.00 0.00 H
|
| 235 |
+
HETATM 234 HB8 UNL 1 -3.216 8.727 -2.917 1.00 0.00 H
|
| 236 |
+
HETATM 235 HB9 UNL 1 -3.476 6.942 -4.563 1.00 0.00 H
|
| 237 |
+
HETATM 236 HC0 UNL 1 1.312 6.315 -2.987 1.00 0.00 H
|
| 238 |
+
HETATM 237 HC1 UNL 1 2.539 7.427 -5.438 1.00 0.00 H
|
| 239 |
+
HETATM 238 HC2 UNL 1 4.037 5.683 -3.365 1.00 0.00 H
|
| 240 |
+
HETATM 239 HC3 UNL 1 4.365 7.377 -3.622 1.00 0.00 H
|
| 241 |
+
HETATM 240 HC4 UNL 1 4.890 3.983 -4.917 1.00 0.00 H
|
| 242 |
+
HETATM 241 HC5 UNL 1 5.405 8.182 -5.754 1.00 0.00 H
|
| 243 |
+
HETATM 242 HC6 UNL 1 6.591 3.443 -6.625 1.00 0.00 H
|
| 244 |
+
HETATM 243 HC7 UNL 1 7.099 7.625 -7.455 1.00 0.00 H
|
| 245 |
+
HETATM 244 HC8 UNL 1 7.701 5.261 -7.895 1.00 0.00 H
|
| 246 |
+
HETATM 245 HC9 UNL 1 2.337 5.870 -7.163 1.00 0.00 H
|
| 247 |
+
HETATM 246 HD0 UNL 1 1.592 4.325 -6.883 1.00 0.00 H
|
| 248 |
+
CONECT 1 2 2 3 4
|
| 249 |
+
CONECT 3 117 118 119
|
| 250 |
+
CONECT 4 5 120
|
| 251 |
+
CONECT 5 6 8 121
|
| 252 |
+
CONECT 6 7 7 13
|
| 253 |
+
CONECT 8 9 122 123
|
| 254 |
+
CONECT 9 10 124 125
|
| 255 |
+
CONECT 10 11 126 127
|
| 256 |
+
CONECT 11 12 128 129
|
| 257 |
+
CONECT 12 130 131 132
|
| 258 |
+
CONECT 13 14 133
|
| 259 |
+
CONECT 14 15 17 134
|
| 260 |
+
CONECT 15 16 16 22
|
| 261 |
+
CONECT 17 18 135 136
|
| 262 |
+
CONECT 18 19 137 138
|
| 263 |
+
CONECT 19 20 139 140
|
| 264 |
+
CONECT 20 21 141 142
|
| 265 |
+
CONECT 21 143 144 145
|
| 266 |
+
CONECT 22 23 146
|
| 267 |
+
CONECT 23 24 26 147
|
| 268 |
+
CONECT 24 25 25 33
|
| 269 |
+
CONECT 26 27 148 149
|
| 270 |
+
CONECT 27 28 150 151
|
| 271 |
+
CONECT 28 29 152 153
|
| 272 |
+
CONECT 29 30 154
|
| 273 |
+
CONECT 30 31 32 32
|
| 274 |
+
CONECT 31 155 156
|
| 275 |
+
CONECT 32 157
|
| 276 |
+
CONECT 33 34 158
|
| 277 |
+
CONECT 34 35 37 159
|
| 278 |
+
CONECT 35 36 36 45
|
| 279 |
+
CONECT 37 38 160 161
|
| 280 |
+
CONECT 38 39 39 40
|
| 281 |
+
CONECT 39 41 162
|
| 282 |
+
CONECT 40 42 42 163
|
| 283 |
+
CONECT 41 43 43 164
|
| 284 |
+
CONECT 42 43 165
|
| 285 |
+
CONECT 43 44
|
| 286 |
+
CONECT 44 166
|
| 287 |
+
CONECT 45 46 167
|
| 288 |
+
CONECT 46 47 49 168
|
| 289 |
+
CONECT 47 48 48 51
|
| 290 |
+
CONECT 49 50 169 170
|
| 291 |
+
CONECT 50 171
|
| 292 |
+
CONECT 51 52 172
|
| 293 |
+
CONECT 52 53 55 173
|
| 294 |
+
CONECT 53 54 54 66
|
| 295 |
+
CONECT 55 56 174 175
|
| 296 |
+
CONECT 56 57 176 177
|
| 297 |
+
CONECT 57 58 178 179
|
| 298 |
+
CONECT 58 59 180
|
| 299 |
+
CONECT 59 60 60 61
|
| 300 |
+
CONECT 60 181
|
| 301 |
+
CONECT 61 182 183
|
| 302 |
+
CONECT 62 63 63
|
| 303 |
+
CONECT 63 64 71
|
| 304 |
+
CONECT 64 65 66 67
|
| 305 |
+
CONECT 65 184 185 186
|
| 306 |
+
CONECT 66 187
|
| 307 |
+
CONECT 67 68 188 189
|
| 308 |
+
CONECT 68 69 190 191
|
| 309 |
+
CONECT 69 70 192 193
|
| 310 |
+
CONECT 70 104 104 194
|
| 311 |
+
CONECT 71 72 195
|
| 312 |
+
CONECT 72 73 75 196
|
| 313 |
+
CONECT 73 74 74 80
|
| 314 |
+
CONECT 75 76 197 198
|
| 315 |
+
CONECT 76 77 199 200
|
| 316 |
+
CONECT 77 78 78 79
|
| 317 |
+
CONECT 79 201 202
|
| 318 |
+
CONECT 80 81 203
|
| 319 |
+
CONECT 81 82 84 204
|
| 320 |
+
CONECT 82 83 83 88
|
| 321 |
+
CONECT 84 85 205 206
|
| 322 |
+
CONECT 85 86 87 207
|
| 323 |
+
CONECT 86 208 209 210
|
| 324 |
+
CONECT 87 211 212 213
|
| 325 |
+
CONECT 88 89 214
|
| 326 |
+
CONECT 89 90 92 215
|
| 327 |
+
CONECT 90 91 91 100
|
| 328 |
+
CONECT 92 93 216 217
|
| 329 |
+
CONECT 93 94 95 218
|
| 330 |
+
CONECT 94 219 220 221
|
| 331 |
+
CONECT 95 222 223 224
|
| 332 |
+
CONECT 96 97 97
|
| 333 |
+
CONECT 97 98 105
|
| 334 |
+
CONECT 98 99 100 101
|
| 335 |
+
CONECT 99 225 226 227
|
| 336 |
+
CONECT 100 228
|
| 337 |
+
CONECT 101 102 229 230
|
| 338 |
+
CONECT 102 103 231 232
|
| 339 |
+
CONECT 103 104 233 234
|
| 340 |
+
CONECT 104 235
|
| 341 |
+
CONECT 105 106 236
|
| 342 |
+
CONECT 106 107 109 237
|
| 343 |
+
CONECT 107 108 108 116
|
| 344 |
+
CONECT 109 110 238 239
|
| 345 |
+
CONECT 110 111 111 112
|
| 346 |
+
CONECT 111 113 240
|
| 347 |
+
CONECT 112 114 114 241
|
| 348 |
+
CONECT 113 115 115 242
|
| 349 |
+
CONECT 114 115 243
|
| 350 |
+
CONECT 115 244
|
| 351 |
+
CONECT 116 245 246
|
| 352 |
+
END
|
5zjz/5zjz_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:10:30 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zjz_ligand
|
| 7 |
+
272 276 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -18.4380 -29.7620 28.5190 C.2 1 ACE 0.1751
|
| 14 |
+
2 O -18.2910 -29.9350 27.3200 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 -19.4970 -28.7830 28.9970 C.3 1 ACE 0.0258
|
| 16 |
+
4 N -17.6740 -30.4570 29.3770 N.am 1 ACE -0.2658
|
| 17 |
+
5 CA -17.7920 -30.4320 30.8280 C.3 1 ACE 0.1309
|
| 18 |
+
6 C -17.0800 -29.2420 31.4880 C.2 1 ACE 0.2039
|
| 19 |
+
7 O -17.6430 -28.6420 32.4010 O.2 1 ACE -0.3944
|
| 20 |
+
8 CB -17.3900 -31.7920 31.4620 C.3 1 ACE -0.0122
|
| 21 |
+
9 CG -15.9030 -32.1190 31.6300 C.3 1 ACE -0.0440
|
| 22 |
+
10 CD -15.2400 -32.5490 30.3290 C.3 1 ACE -0.0124
|
| 23 |
+
11 CE -13.9070 -33.2420 30.5540 C.3 1 ACE -0.0354
|
| 24 |
+
12 NZ -13.2650 -33.5670 29.2510 N.4 1 ACE 0.2185
|
| 25 |
+
13 N -15.8830 -28.8680 31.0200 N.am 1 ACE -0.2637
|
| 26 |
+
14 CA -15.1410 -27.7630 31.6490 C.3 1 ACE 0.1310
|
| 27 |
+
15 C -15.6010 -26.3920 31.1560 C.2 1 ACE 0.2039
|
| 28 |
+
16 O -15.2110 -25.9450 30.0750 O.2 1 ACE -0.3944
|
| 29 |
+
17 CB -13.6240 -27.9170 31.4600 C.3 1 ACE -0.0122
|
| 30 |
+
18 CG -13.0220 -29.1720 32.0810 C.3 1 ACE -0.0440
|
| 31 |
+
19 CD -13.0670 -29.1480 33.6050 C.3 1 ACE -0.0124
|
| 32 |
+
20 CE -12.9140 -30.5410 34.1950 C.3 1 ACE -0.0354
|
| 33 |
+
21 NZ -13.3200 -30.5620 35.6290 N.4 1 ACE 0.2185
|
| 34 |
+
22 N -16.4410 -25.7420 31.9600 N.am 1 ACE -0.2637
|
| 35 |
+
23 CA -16.8680 -24.3690 31.7240 C.3 1 ACE 0.1311
|
| 36 |
+
24 C -16.4850 -23.5270 32.9360 C.2 1 ACE 0.2040
|
| 37 |
+
25 O -16.6660 -23.9560 34.0780 O.2 1 ACE -0.3944
|
| 38 |
+
26 CB -18.3740 -24.2930 31.4750 C.3 1 ACE -0.0092
|
| 39 |
+
27 CG -18.8610 -25.0740 30.2590 C.3 1 ACE -0.0156
|
| 40 |
+
28 CD -20.3630 -25.3440 30.3310 C.3 1 ACE 0.0627
|
| 41 |
+
29 NE -21.1650 -24.1270 30.1660 N.pl3 1 ACE -0.2723
|
| 42 |
+
30 CZ -22.4510 -23.9820 30.5100 C.cat 1 ACE 0.2882
|
| 43 |
+
31 NH1 -23.1380 -24.9750 31.0820 N.pl3 1 ACE -0.2849
|
| 44 |
+
32 NH2 -23.0600 -22.8120 30.2930 N.pl3 1 ACE -0.2849
|
| 45 |
+
33 N -15.9450 -22.3400 32.6790 N.am 1 ACE -0.2621
|
| 46 |
+
34 CA -15.5960 -21.3890 33.7240 C.3 1 ACE 0.1390
|
| 47 |
+
35 C -16.2930 -20.0650 33.4770 C.2 1 ACE 0.2058
|
| 48 |
+
36 O -16.2880 -19.5500 32.3440 O.2 1 ACE -0.3942
|
| 49 |
+
37 CB -14.0750 -21.1600 33.7710 C.3 1 ACE 0.0163
|
| 50 |
+
38 CG -13.2870 -22.4080 34.0840 C.ar 1 ACE -0.0493
|
| 51 |
+
39 CD1 -13.0520 -22.7950 35.4070 C.ar 1 ACE -0.0685
|
| 52 |
+
40 CD2 -12.7850 -23.2170 33.0670 C.ar 1 ACE -0.0685
|
| 53 |
+
41 CE1 -12.3280 -23.9410 35.7020 C.ar 1 ACE -0.0398
|
| 54 |
+
42 CE2 -12.0700 -24.3710 33.3550 C.ar 1 ACE -0.0398
|
| 55 |
+
43 CZ -11.8380 -24.7270 34.6760 C.ar 1 ACE 0.0805
|
| 56 |
+
44 OH -11.1180 -25.8710 34.9660 O.3 1 ACE -0.3376
|
| 57 |
+
45 N -16.8740 -19.5010 34.5350 N.am 1 ACE -0.2614
|
| 58 |
+
46 CA -17.3840 -18.1330 34.4850 C.3 1 ACE 0.1539
|
| 59 |
+
47 C -16.2210 -17.1530 34.3920 C.2 1 ACE 0.2062
|
| 60 |
+
48 O -15.0830 -17.4840 34.7450 O.2 1 ACE -0.3943
|
| 61 |
+
49 CB -18.2130 -17.8060 35.7290 C.3 1 ACE 0.0843
|
| 62 |
+
50 OG -17.3920 -17.7800 36.8890 O.3 1 ACE -0.3903
|
| 63 |
+
51 N -16.5300 -15.9480 33.9320 N.am 1 ACE -0.2637
|
| 64 |
+
52 CA -15.6030 -14.8160 33.9480 C.3 1 ACE 0.1308
|
| 65 |
+
53 C -14.9580 -14.5980 35.3220 C.2 1 ACE 0.2010
|
| 66 |
+
54 O -13.7410 -14.4320 35.4140 O.2 1 ACE -0.3947
|
| 67 |
+
55 CB -16.3450 -13.5480 33.5370 C.3 1 ACE -0.0092
|
| 68 |
+
56 CG -15.4750 -12.3210 33.4400 C.3 1 ACE -0.0156
|
| 69 |
+
57 CD -16.2890 -11.1290 32.9940 C.3 1 ACE 0.0627
|
| 70 |
+
58 NE -15.4780 -9.9230 33.0320 N.pl3 1 ACE -0.2723
|
| 71 |
+
59 CZ -15.2350 -9.1870 34.1160 C.cat 1 ACE 0.2882
|
| 72 |
+
60 NH1 -14.4680 -8.1100 34.0040 N.pl3 1 ACE -0.2849
|
| 73 |
+
61 NH2 -15.7340 -9.5060 35.3090 N.pl3 1 ACE -0.2849
|
| 74 |
+
62 C -14.3960 -15.4200 38.1400 C.2 1 ACE 0.2263
|
| 75 |
+
63 N -15.8180 -14.5800 36.3540 N.am 1 ACE -0.2743
|
| 76 |
+
64 O -13.3510 -15.0470 38.6480 O.2 1 ACE -0.3419
|
| 77 |
+
65 CA -15.4590 -14.4020 37.7650 C.3 1 ACE 0.1304
|
| 78 |
+
66 CB -16.6860 -14.6250 38.6640 C.3 1 ACE -0.0186
|
| 79 |
+
67 CD -15.9620 -15.8380 40.8700 C.3 1 ACE -0.0365
|
| 80 |
+
68 CE -15.6760 -15.5420 42.3320 C.2 1 ACE -0.0987
|
| 81 |
+
69 CG -16.4250 -14.5510 40.1820 C.3 1 ACE -0.0449
|
| 82 |
+
70 CB1 -14.9730 -12.9530 37.9430 C.3 1 ACE -0.0320
|
| 83 |
+
71 N -14.6700 -16.6430 37.9190 N.am 1 ACE -0.2627
|
| 84 |
+
72 CA -13.7780 -17.7630 38.2250 C.3 1 ACE 0.1332
|
| 85 |
+
73 C -12.4030 -17.5970 37.5830 C.2 1 ACE 0.2042
|
| 86 |
+
74 O -11.3810 -17.7930 38.2390 O.2 1 ACE -0.3944
|
| 87 |
+
75 CB -14.4080 -19.0420 37.6790 C.3 1 ACE 0.0047
|
| 88 |
+
76 CG -15.4380 -19.7050 38.5690 C.3 1 ACE 0.0413
|
| 89 |
+
77 CD -15.8940 -21.0370 37.9910 C.2 1 ACE 0.1737
|
| 90 |
+
78 OE1 -16.5640 -21.0830 36.9520 O.2 1 ACE -0.3973
|
| 91 |
+
79 NE2 -15.5200 -22.1260 38.6490 N.am 1 ACE -0.3009
|
| 92 |
+
80 N -12.3870 -17.2480 36.2980 N.am 1 ACE -0.2637
|
| 93 |
+
81 CA -11.1090 -17.0780 35.5870 C.3 1 ACE 0.1312
|
| 94 |
+
82 C -10.2650 -15.9610 36.1900 C.2 1 ACE 0.2039
|
| 95 |
+
83 O -9.0590 -16.1290 36.3820 O.2 1 ACE -0.3944
|
| 96 |
+
84 CB -11.3430 -16.8570 34.0800 C.3 1 ACE -0.0101
|
| 97 |
+
85 CG -11.9460 -18.0610 33.3450 C.3 1 ACE -0.0425
|
| 98 |
+
86 CD1 -12.3630 -17.6610 31.9360 C.3 1 ACE -0.0625
|
| 99 |
+
87 CD2 -10.9690 -19.2290 33.2990 C.3 1 ACE -0.0625
|
| 100 |
+
88 N -10.8950 -14.8350 36.5210 N.am 1 ACE -0.2637
|
| 101 |
+
89 CA -10.1780 -13.7050 37.1140 C.3 1 ACE 0.1309
|
| 102 |
+
90 C -9.6270 -14.0270 38.5100 C.2 1 ACE 0.2010
|
| 103 |
+
91 O -8.4950 -13.6480 38.8110 O.2 1 ACE -0.3947
|
| 104 |
+
92 CB -11.0490 -12.4440 37.1250 C.3 1 ACE -0.0101
|
| 105 |
+
93 CG -11.3960 -11.8780 35.7430 C.3 1 ACE -0.0425
|
| 106 |
+
94 CD1 -12.3560 -10.7030 35.8810 C.3 1 ACE -0.0625
|
| 107 |
+
95 CD2 -10.1540 -11.4470 34.9660 C.3 1 ACE -0.0625
|
| 108 |
+
96 C -8.7120 -16.0360 40.5580 C.2 1 ACE 0.2265
|
| 109 |
+
97 N -10.3960 -14.7610 39.3340 N.am 1 ACE -0.2743
|
| 110 |
+
98 O -7.8010 -15.8800 41.3740 O.2 1 ACE -0.3419
|
| 111 |
+
99 CA -9.9850 -15.2020 40.6760 C.3 1 ACE 0.1304
|
| 112 |
+
100 CB -11.0310 -16.1160 41.3360 C.3 1 ACE -0.0186
|
| 113 |
+
101 CD -13.3080 -16.4380 42.3600 C.3 1 ACE -0.0365
|
| 114 |
+
102 CE -14.5320 -15.7900 42.9750 C.2 1 ACE -0.0987
|
| 115 |
+
103 CG -12.3020 -15.4090 41.8430 C.3 1 ACE -0.0449
|
| 116 |
+
104 CB1 -9.7310 -13.9920 41.5820 C.3 1 ACE -0.0320
|
| 117 |
+
105 N -8.6520 -16.8900 39.6090 N.am 1 ACE -0.2611
|
| 118 |
+
106 CA -7.4880 -17.7720 39.3960 C.3 1 ACE 0.1406
|
| 119 |
+
107 C -6.2050 -17.0700 38.9260 C.2 1 ACE 0.2062
|
| 120 |
+
108 O -5.1330 -17.6720 38.9870 O.2 1 ACE -0.3942
|
| 121 |
+
109 CB -7.8550 -18.8820 38.3910 C.3 1 ACE 0.0216
|
| 122 |
+
110 CG -8.8070 -19.9400 38.9230 C.ar 1 ACE -0.0385
|
| 123 |
+
111 CD1 -8.7480 -20.3980 40.2490 C.ar 1 ACE -0.0601
|
| 124 |
+
112 CD2 -9.7340 -20.5310 38.0670 C.ar 1 ACE -0.0601
|
| 125 |
+
113 CE1 -9.6200 -21.3850 40.7040 C.ar 1 ACE -0.0686
|
| 126 |
+
114 CE2 -10.6020 -21.5170 38.5180 C.ar 1 ACE -0.0686
|
| 127 |
+
115 CZ -10.5490 -21.9390 39.8380 C.ar 1 ACE -0.0687
|
| 128 |
+
116 N -6.3220 -15.8300 38.4570 N.am 1 ACE -0.2625
|
| 129 |
+
117 CA -5.1890 -14.9610 38.1130 C.3 1 ACE 0.1348
|
| 130 |
+
118 C -4.3820 -14.6560 39.3740 C.2 1 ACE 0.2004
|
| 131 |
+
119 O -3.1640 -14.5370 39.3280 O.2 1 ACE -0.3946
|
| 132 |
+
120 CB -5.7220 -13.6530 37.5010 C.3 1 ACE 0.0042
|
| 133 |
+
121 CG -4.7680 -12.8130 36.6860 C.2 1 ACE -0.0418
|
| 134 |
+
122 CD1 -3.4320 -13.0030 36.5130 C.2 1 ACE 0.0167
|
| 135 |
+
123 CD2 -5.1020 -11.6240 35.9530 C.ar 1 ACE -0.0214
|
| 136 |
+
124 NE1 -2.9100 -12.0180 35.7110 N.pl3 1 ACE -0.2890
|
| 137 |
+
125 CE2 -3.9140 -11.1600 35.3460 C.ar 1 ACE 0.0603
|
| 138 |
+
126 CE3 -6.2980 -10.9110 35.7420 C.ar 1 ACE -0.0747
|
| 139 |
+
127 CZ2 -3.8790 -10.0110 34.5410 C.ar 1 ACE -0.0443
|
| 140 |
+
128 CZ3 -6.2670 -9.7730 34.9350 C.ar 1 ACE -0.0792
|
| 141 |
+
129 CH2 -5.0610 -9.3360 34.3430 C.ar 1 ACE -0.0768
|
| 142 |
+
130 N -5.1070 -14.5500 40.6000 N.am 1 ACE -0.2989
|
| 143 |
+
131 H1 -19.4951 -28.7487 30.0965 H 1 ACE 0.0467
|
| 144 |
+
132 H2 -20.4855 -29.1099 28.6421 H 1 ACE 0.0467
|
| 145 |
+
133 H3 -19.2771 -27.7815 28.5986 H 1 ACE 0.0467
|
| 146 |
+
134 H4 -16.9632 -31.0418 28.9860 H 1 ACE 0.1882
|
| 147 |
+
135 H5 -18.8625 -30.2975 31.0423 H 1 ACE 0.0800
|
| 148 |
+
136 H6 -17.8255 -32.5827 30.8334 H 1 ACE 0.0312
|
| 149 |
+
137 H7 -17.8437 -31.8282 32.4634 H 1 ACE 0.0312
|
| 150 |
+
138 H8 -15.8035 -32.9350 32.3609 H 1 ACE 0.0269
|
| 151 |
+
139 H9 -15.3873 -31.2237 32.0074 H 1 ACE 0.0269
|
| 152 |
+
140 H10 -15.0729 -31.6572 29.7072 H 1 ACE 0.0317
|
| 153 |
+
141 H11 -15.9129 -33.2420 29.8029 H 1 ACE 0.0317
|
| 154 |
+
142 H12 -14.0724 -34.1716 31.1184 H 1 ACE 0.0813
|
| 155 |
+
143 H13 -13.2451 -32.5771 31.1283 H 1 ACE 0.0813
|
| 156 |
+
144 H14 -12.3828 -34.0257 29.4163 H 1 ACE 0.1994
|
| 157 |
+
145 H15 -13.1096 -32.7172 28.7317 H 1 ACE 0.1994
|
| 158 |
+
146 H16 -13.8677 -34.1782 28.7226 H 1 ACE 0.1994
|
| 159 |
+
147 H17 -15.4884 -29.3445 30.2344 H 1 ACE 0.1883
|
| 160 |
+
148 H18 -15.3465 -27.8092 32.7286 H 1 ACE 0.0800
|
| 161 |
+
149 H19 -13.1331 -27.0430 31.9129 H 1 ACE 0.0312
|
| 162 |
+
150 H20 -13.4148 -27.9365 30.3803 H 1 ACE 0.0312
|
| 163 |
+
151 H21 -11.9732 -29.2562 31.7603 H 1 ACE 0.0269
|
| 164 |
+
152 H22 -13.5856 -30.0470 31.7251 H 1 ACE 0.0269
|
| 165 |
+
153 H23 -14.0319 -28.7289 33.9265 H 1 ACE 0.0317
|
| 166 |
+
154 H24 -12.2494 -28.5123 33.9757 H 1 ACE 0.0317
|
| 167 |
+
155 H25 -11.8620 -30.8520 34.1146 H 1 ACE 0.0813
|
| 168 |
+
156 H26 -13.5477 -31.2417 33.6316 H 1 ACE 0.0813
|
| 169 |
+
157 H27 -13.2096 -31.4944 35.9958 H 1 ACE 0.1994
|
| 170 |
+
158 H28 -14.2849 -30.2815 35.7092 H 1 ACE 0.1994
|
| 171 |
+
159 H29 -12.7401 -29.9244 36.1518 H 1 ACE 0.1994
|
| 172 |
+
160 H30 -16.7955 -26.2192 32.7641 H 1 ACE 0.1883
|
| 173 |
+
161 H31 -16.3465 -23.9805 30.8368 H 1 ACE 0.0800
|
| 174 |
+
162 H32 -18.6447 -23.2362 31.3339 H 1 ACE 0.0313
|
| 175 |
+
163 H33 -18.8882 -24.6877 32.3637 H 1 ACE 0.0313
|
| 176 |
+
164 H34 -18.3271 -26.0347 30.2140 H 1 ACE 0.0301
|
| 177 |
+
165 H35 -18.6458 -24.4919 29.3508 H 1 ACE 0.0301
|
| 178 |
+
166 H36 -20.5943 -25.7878 31.3105 H 1 ACE 0.0689
|
| 179 |
+
167 H37 -20.6317 -26.0533 29.5344 H 1 ACE 0.0689
|
| 180 |
+
168 H38 -20.6968 -23.3104 29.7479 H 1 ACE 0.2642
|
| 181 |
+
169 H39 -24.1264 -24.8373 31.3369 H 1 ACE 0.2615
|
| 182 |
+
170 H40 -22.6792 -25.8782 31.2681 H 1 ACE 0.2615
|
| 183 |
+
171 H41 -22.5441 -22.0367 29.8530 H 1 ACE 0.2615
|
| 184 |
+
172 H42 -24.0452 -22.6858 30.5658 H 1 ACE 0.2615
|
| 185 |
+
173 H43 -15.7710 -22.0896 31.7266 H 1 ACE 0.1885
|
| 186 |
+
174 H44 -15.9253 -21.7926 34.6928 H 1 ACE 0.0821
|
| 187 |
+
175 H45 -13.8599 -20.4092 34.5456 H 1 ACE 0.0453
|
| 188 |
+
176 H46 -13.7499 -20.7797 32.7914 H 1 ACE 0.0453
|
| 189 |
+
177 H47 -13.4425 -22.1888 36.2164 H 1 ACE 0.0530
|
| 190 |
+
178 H48 -12.9558 -22.9403 32.0329 H 1 ACE 0.0530
|
| 191 |
+
179 H49 -12.1471 -24.2192 36.7340 H 1 ACE 0.0525
|
| 192 |
+
180 H50 -11.6938 -24.9925 32.5504 H 1 ACE 0.0525
|
| 193 |
+
181 H51 -10.2484 -25.8004 34.5899 H 1 ACE 0.2458
|
| 194 |
+
182 H52 -16.9629 -20.0255 35.3817 H 1 ACE 0.1884
|
| 195 |
+
183 H53 -18.0202 -18.0249 33.5942 H 1 ACE 0.0823
|
| 196 |
+
184 H54 -18.9918 -18.5725 35.8553 H 1 ACE 0.0606
|
| 197 |
+
185 H55 -18.6854 -16.8211 35.5992 H 1 ACE 0.0606
|
| 198 |
+
186 H56 -16.9845 -18.6301 37.0063 H 1 ACE 0.2097
|
| 199 |
+
187 H57 -17.4449 -15.8056 33.5543 H 1 ACE 0.1883
|
| 200 |
+
188 H58 -14.8038 -15.0148 33.2188 H 1 ACE 0.0800
|
| 201 |
+
189 H59 -17.1320 -13.3537 34.2805 H 1 ACE 0.0313
|
| 202 |
+
190 H60 -16.8049 -13.7222 32.5531 H 1 ACE 0.0313
|
| 203 |
+
191 H61 -14.6715 -12.5037 32.7113 H 1 ACE 0.0301
|
| 204 |
+
192 H62 -15.0350 -12.1104 34.4259 H 1 ACE 0.0301
|
| 205 |
+
193 H63 -17.1522 -11.0073 33.6648 H 1 ACE 0.0689
|
| 206 |
+
194 H64 -16.6439 -11.2956 31.9662 H 1 ACE 0.0689
|
| 207 |
+
195 H65 -15.0554 -9.6110 32.1460 H 1 ACE 0.2642
|
| 208 |
+
196 H66 -14.2703 -7.5302 34.8320 H 1 ACE 0.2615
|
| 209 |
+
197 H67 -14.0704 -7.8538 33.0890 H 1 ACE 0.2615
|
| 210 |
+
198 H68 -16.3310 -10.3391 35.4115 H 1 ACE 0.2615
|
| 211 |
+
199 H69 -15.5229 -8.9196 36.1291 H 1 ACE 0.2615
|
| 212 |
+
200 H70 -16.7880 -14.6983 36.1416 H 1 ACE 0.1839
|
| 213 |
+
201 H71 -17.0929 -15.6219 38.4393 H 1 ACE 0.0279
|
| 214 |
+
202 H72 -17.4335 -13.8584 38.4119 H 1 ACE 0.0279
|
| 215 |
+
203 H73 -16.7514 -16.6004 40.7957 H 1 ACE 0.0388
|
| 216 |
+
204 H74 -15.0478 -16.2081 40.3830 H 1 ACE 0.0388
|
| 217 |
+
205 H75 -16.4782 -15.0851 42.9096 H 1 ACE 0.0450
|
| 218 |
+
206 H76 -17.3613 -14.2347 40.6649 H 1 ACE 0.0284
|
| 219 |
+
207 H77 -15.6504 -13.7881 40.3490 H 1 ACE 0.0284
|
| 220 |
+
208 H78 -14.6950 -12.7861 38.9941 H 1 ACE 0.0242
|
| 221 |
+
209 H79 -15.7788 -12.2589 37.6622 H 1 ACE 0.0242
|
| 222 |
+
210 H80 -14.0978 -12.7782 37.3000 H 1 ACE 0.0242
|
| 223 |
+
211 H81 -15.5567 -16.8538 37.5075 H 1 ACE 0.1889
|
| 224 |
+
212 H82 -13.6592 -17.8406 39.3158 H 1 ACE 0.0803
|
| 225 |
+
213 H83 -13.5996 -19.7666 37.5017 H 1 ACE 0.0337
|
| 226 |
+
214 H84 -14.8960 -18.7962 36.7243 H 1 ACE 0.0337
|
| 227 |
+
215 H85 -16.3087 -19.0399 38.6662 H 1 ACE 0.0504
|
| 228 |
+
216 H86 -14.9959 -19.8777 39.5613 H 1 ACE 0.0504
|
| 229 |
+
217 H87 -15.7905 -23.0292 38.3157 H 1 ACE 0.1814
|
| 230 |
+
218 H88 -14.9675 -22.0440 39.4785 H 1 ACE 0.1814
|
| 231 |
+
219 H89 -13.2488 -17.1004 35.8127 H 1 ACE 0.1883
|
| 232 |
+
220 H90 -10.5423 -18.0139 35.7002 H 1 ACE 0.0800
|
| 233 |
+
221 H91 -10.3755 -16.6195 33.6136 H 1 ACE 0.0315
|
| 234 |
+
222 H92 -12.0271 -16.0040 33.9603 H 1 ACE 0.0315
|
| 235 |
+
223 H93 -12.8425 -18.3852 33.8937 H 1 ACE 0.0298
|
| 236 |
+
224 H94 -12.7934 -18.5319 31.4199 H 1 ACE 0.0232
|
| 237 |
+
225 H95 -11.4833 -17.3036 31.3808 H 1 ACE 0.0232
|
| 238 |
+
226 H96 -13.1136 -16.8587 31.9896 H 1 ACE 0.0232
|
| 239 |
+
227 H97 -10.6786 -19.5046 34.3235 H 1 ACE 0.0232
|
| 240 |
+
228 H98 -10.0740 -18.9363 32.7304 H 1 ACE 0.0232
|
| 241 |
+
229 H99 -11.4490 -20.0895 32.8099 H 1 ACE 0.0232
|
| 242 |
+
230 H100 -11.8793 -14.7600 36.3609 H 1 ACE 0.1883
|
| 243 |
+
231 H101 -9.3124 -13.4970 36.4679 H 1 ACE 0.0800
|
| 244 |
+
232 H102 -10.5129 -11.6650 37.6869 H 1 ACE 0.0315
|
| 245 |
+
233 H103 -11.9905 -12.6853 37.6400 H 1 ACE 0.0315
|
| 246 |
+
234 H104 -11.8978 -12.6706 35.1687 H 1 ACE 0.0298
|
| 247 |
+
235 H105 -12.5964 -10.3069 34.8834 H 1 ACE 0.0232
|
| 248 |
+
236 H106 -11.8850 -9.9136 36.4852 H 1 ACE 0.0232
|
| 249 |
+
237 H107 -13.2797 -11.0401 36.3740 H 1 ACE 0.0232
|
| 250 |
+
238 H108 -9.4666 -12.3004 34.8709 H 1 ACE 0.0232
|
| 251 |
+
239 H109 -9.6511 -10.6292 35.5029 H 1 ACE 0.0232
|
| 252 |
+
240 H110 -10.4497 -11.1010 33.9646 H 1 ACE 0.0232
|
| 253 |
+
241 H111 -11.3061 -15.0240 39.0137 H 1 ACE 0.1839
|
| 254 |
+
242 H112 -10.5543 -16.6128 42.1938 H 1 ACE 0.0279
|
| 255 |
+
243 H113 -11.3353 -16.8719 40.5971 H 1 ACE 0.0279
|
| 256 |
+
244 H114 -13.6282 -17.0720 41.5201 H 1 ACE 0.0388
|
| 257 |
+
245 H115 -12.8167 -17.0602 43.1226 H 1 ACE 0.0388
|
| 258 |
+
246 H116 -14.4742 -15.5039 44.0242 H 1 ACE 0.0450
|
| 259 |
+
247 H117 -12.7554 -14.8405 41.0176 H 1 ACE 0.0284
|
| 260 |
+
248 H118 -12.0344 -14.7210 42.6585 H 1 ACE 0.0284
|
| 261 |
+
249 H119 -9.4251 -14.3390 42.5800 H 1 ACE 0.0242
|
| 262 |
+
250 H120 -10.6527 -13.3977 41.6671 H 1 ACE 0.0242
|
| 263 |
+
251 H121 -8.9329 -13.3709 41.1492 H 1 ACE 0.0242
|
| 264 |
+
252 H122 -9.4283 -16.9639 38.9830 H 1 ACE 0.1891
|
| 265 |
+
253 H123 -7.2618 -18.2446 40.3632 H 1 ACE 0.0825
|
| 266 |
+
254 H124 -6.9260 -19.3833 38.0817 H 1 ACE 0.0474
|
| 267 |
+
255 H125 -8.3250 -18.4088 37.5163 H 1 ACE 0.0474
|
| 268 |
+
256 H126 -8.0144 -19.9782 40.9277 H 1 ACE 0.0557
|
| 269 |
+
257 H127 -9.7785 -20.2157 37.0308 H 1 ACE 0.0557
|
| 270 |
+
258 H128 -9.5717 -21.7190 41.7341 H 1 ACE 0.0599
|
| 271 |
+
259 H129 -11.3218 -21.9572 37.8374 H 1 ACE 0.0599
|
| 272 |
+
260 H130 -11.2336 -22.7014 40.1919 H 1 ACE 0.0559
|
| 273 |
+
261 H131 -7.2443 -15.4650 38.3302 H 1 ACE 0.1884
|
| 274 |
+
262 H132 -4.5441 -15.4703 37.3817 H 1 ACE 0.0815
|
| 275 |
+
263 H133 -6.0830 -13.0268 38.3302 H 1 ACE 0.0397
|
| 276 |
+
264 H134 -6.5659 -13.9176 36.8469 H 1 ACE 0.0397
|
| 277 |
+
265 H135 -2.8583 -13.8198 36.9485 H 1 ACE 0.0795
|
| 278 |
+
266 H136 -1.9226 -11.9372 35.4292 H 1 ACE 0.2216
|
| 279 |
+
267 H137 -7.2249 -11.2399 36.1978 H 1 ACE 0.0540
|
| 280 |
+
268 H138 -2.9541 -9.6679 34.0916 H 1 ACE 0.0541
|
| 281 |
+
269 H139 -7.1808 -9.2167 34.7600 H 1 ACE 0.0510
|
| 282 |
+
270 H140 -5.0673 -8.4495 33.7192 H 1 ACE 0.0530
|
| 283 |
+
271 H141 -4.6224 -14.3516 41.4519 H 1 ACE 0.1815
|
| 284 |
+
272 H142 -6.0992 -14.6742 40.6065 H 1 ACE 0.1815
|
| 285 |
+
@<TRIPOS>BOND
|
| 286 |
+
1 1 2 2
|
| 287 |
+
2 1 3 1
|
| 288 |
+
3 4 1 am
|
| 289 |
+
4 5 4 1
|
| 290 |
+
5 6 5 1
|
| 291 |
+
6 5 8 1
|
| 292 |
+
7 6 7 2
|
| 293 |
+
8 13 6 am
|
| 294 |
+
9 8 9 1
|
| 295 |
+
10 9 10 1
|
| 296 |
+
11 10 11 1
|
| 297 |
+
12 11 12 1
|
| 298 |
+
13 14 13 1
|
| 299 |
+
14 15 14 1
|
| 300 |
+
15 14 17 1
|
| 301 |
+
16 15 16 2
|
| 302 |
+
17 22 15 am
|
| 303 |
+
18 17 18 1
|
| 304 |
+
19 18 19 1
|
| 305 |
+
20 19 20 1
|
| 306 |
+
21 20 21 1
|
| 307 |
+
22 23 22 1
|
| 308 |
+
23 24 23 1
|
| 309 |
+
24 23 26 1
|
| 310 |
+
25 24 25 2
|
| 311 |
+
26 33 24 am
|
| 312 |
+
27 26 27 1
|
| 313 |
+
28 27 28 1
|
| 314 |
+
29 28 29 1
|
| 315 |
+
30 29 30 ar
|
| 316 |
+
31 30 31 ar
|
| 317 |
+
32 30 32 ar
|
| 318 |
+
33 34 33 1
|
| 319 |
+
34 35 34 1
|
| 320 |
+
35 34 37 1
|
| 321 |
+
36 35 36 2
|
| 322 |
+
37 45 35 am
|
| 323 |
+
38 37 38 1
|
| 324 |
+
39 38 39 ar
|
| 325 |
+
40 38 40 ar
|
| 326 |
+
41 39 41 ar
|
| 327 |
+
42 40 42 ar
|
| 328 |
+
43 41 43 ar
|
| 329 |
+
44 42 43 ar
|
| 330 |
+
45 43 44 1
|
| 331 |
+
46 46 45 1
|
| 332 |
+
47 47 46 1
|
| 333 |
+
48 46 49 1
|
| 334 |
+
49 47 48 2
|
| 335 |
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|
| 336 |
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51 49 50 1
|
| 337 |
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|
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| 343 |
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| 344 |
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|
| 345 |
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|
| 346 |
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61 59 60 ar
|
| 347 |
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62 59 61 ar
|
| 348 |
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|
| 349 |
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|
| 350 |
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|
| 351 |
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|
| 352 |
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|
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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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249 101 245 1
|
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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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| 558 |
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|
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|
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+
@<TRIPOS>SUBSTRUCTURE
|
| 563 |
+
1 ACE 1
|
| 564 |
+
|
5zjz/5zjz_ligand.sdf
ADDED
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|
| 547 |
+
M END
|
| 548 |
+
$$$$
|
5zjz/5zjz_protein_alphafold_aligned_tr_fix.pdb
ADDED
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5zjz/5zjz_protein_esmfold_aligned_tr_fix.pdb
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5zjz/5zjz_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
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5zjz/5zjz_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,389 @@
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|
| 1 |
+
COMPND 5zjz_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -6.870 -2.278 -1.825 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 -5.865 -1.594 -2.016 1.00 0.00 O
|
| 4 |
+
HETATM 3 C2 UNL 1 -7.745 -2.752 -2.962 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 -7.279 -2.739 -0.593 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 -6.540 -2.429 0.637 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -5.195 -3.195 0.588 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 -5.085 -4.303 0.072 1.00 0.00 O
|
| 9 |
+
HETATM 8 C5 UNL 1 -7.370 -2.847 1.868 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 -7.413 -1.823 3.016 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 -8.225 -0.565 2.676 1.00 0.00 C
|
| 12 |
+
HETATM 11 C8 UNL 1 -8.475 0.340 3.884 1.00 0.00 C
|
| 13 |
+
HETATM 12 N2 UNL 1 -9.636 -0.142 4.669 1.00 0.00 N1+
|
| 14 |
+
HETATM 13 N3 UNL 1 -4.131 -2.528 1.144 1.00 0.00 N
|
| 15 |
+
HETATM 14 C9 UNL 1 -2.755 -3.028 1.068 1.00 0.00 C
|
| 16 |
+
HETATM 15 C10 UNL 1 -2.054 -2.643 2.393 1.00 0.00 C
|
| 17 |
+
HETATM 16 O3 UNL 1 -2.590 -1.889 3.205 1.00 0.00 O
|
| 18 |
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HETATM 17 C11 UNL 1 -2.023 -2.400 -0.138 1.00 0.00 C
|
| 19 |
+
HETATM 18 C12 UNL 1 -2.513 -2.956 -1.483 1.00 0.00 C
|
| 20 |
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HETATM 19 C13 UNL 1 -1.829 -2.313 -2.694 1.00 0.00 C
|
| 21 |
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HETATM 20 C14 UNL 1 -2.370 -0.939 -3.090 1.00 0.00 C
|
| 22 |
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HETATM 21 N4 UNL 1 -3.771 -1.034 -3.559 1.00 0.00 N1+
|
| 23 |
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HETATM 22 N5 UNL 1 -0.796 -3.178 2.585 1.00 0.00 N
|
| 24 |
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HETATM 23 C15 UNL 1 0.059 -2.710 3.683 1.00 0.00 C
|
| 25 |
+
HETATM 24 C16 UNL 1 1.541 -2.859 3.271 1.00 0.00 C
|
| 26 |
+
HETATM 25 O4 UNL 1 2.275 -1.885 3.134 1.00 0.00 O
|
| 27 |
+
HETATM 26 C17 UNL 1 -0.281 -3.413 5.016 1.00 0.00 C
|
| 28 |
+
HETATM 27 C18 UNL 1 0.480 -2.805 6.207 1.00 0.00 C
|
| 29 |
+
HETATM 28 C19 UNL 1 -0.170 -3.113 7.562 1.00 0.00 C
|
| 30 |
+
HETATM 29 N6 UNL 1 0.095 -4.481 8.023 1.00 0.00 N
|
| 31 |
+
HETATM 30 C20 UNL 1 -0.644 -5.143 8.936 1.00 0.00 C
|
| 32 |
+
HETATM 31 N7 UNL 1 -1.713 -4.588 9.518 1.00 0.00 N1+
|
| 33 |
+
HETATM 32 N8 UNL 1 -0.325 -6.394 9.270 1.00 0.00 N
|
| 34 |
+
HETATM 33 N9 UNL 1 1.984 -4.153 3.066 1.00 0.00 N
|
| 35 |
+
HETATM 34 C21 UNL 1 3.441 -4.414 3.115 1.00 0.00 C
|
| 36 |
+
HETATM 35 C22 UNL 1 4.189 -4.069 1.817 1.00 0.00 C
|
| 37 |
+
HETATM 36 O5 UNL 1 5.414 -3.969 1.786 1.00 0.00 O
|
| 38 |
+
HETATM 37 C23 UNL 1 3.744 -5.892 3.421 1.00 0.00 C
|
| 39 |
+
HETATM 38 C24 UNL 1 3.332 -6.281 4.825 1.00 0.00 C
|
| 40 |
+
HETATM 39 C25 UNL 1 4.092 -5.854 5.925 1.00 0.00 C
|
| 41 |
+
HETATM 40 C26 UNL 1 2.195 -7.073 5.044 1.00 0.00 C
|
| 42 |
+
HETATM 41 C27 UNL 1 3.720 -6.201 7.223 1.00 0.00 C
|
| 43 |
+
HETATM 42 C28 UNL 1 1.814 -7.410 6.341 1.00 0.00 C
|
| 44 |
+
HETATM 43 C29 UNL 1 2.584 -6.978 7.414 1.00 0.00 C
|
| 45 |
+
HETATM 44 O6 UNL 1 2.169 -7.294 8.677 1.00 0.00 O
|
| 46 |
+
HETATM 45 N10 UNL 1 3.432 -4.054 0.666 1.00 0.00 N
|
| 47 |
+
HETATM 46 C30 UNL 1 4.083 -3.714 -0.594 1.00 0.00 C
|
| 48 |
+
HETATM 47 C31 UNL 1 3.041 -3.279 -1.649 1.00 0.00 C
|
| 49 |
+
HETATM 48 O7 UNL 1 1.828 -3.300 -1.446 1.00 0.00 O
|
| 50 |
+
HETATM 49 C32 UNL 1 4.903 -4.893 -1.151 1.00 0.00 C
|
| 51 |
+
HETATM 50 O8 UNL 1 5.865 -4.434 -2.109 1.00 0.00 O
|
| 52 |
+
HETATM 51 N11 UNL 1 3.615 -2.843 -2.826 1.00 0.00 N
|
| 53 |
+
HETATM 52 C33 UNL 1 2.888 -2.527 -4.045 1.00 0.00 C
|
| 54 |
+
HETATM 53 C34 UNL 1 2.016 -1.253 -3.882 1.00 0.00 C
|
| 55 |
+
HETATM 54 O9 UNL 1 0.894 -1.134 -4.369 1.00 0.00 O
|
| 56 |
+
HETATM 55 C35 UNL 1 2.193 -3.740 -4.683 1.00 0.00 C
|
| 57 |
+
HETATM 56 C36 UNL 1 3.224 -4.826 -5.039 1.00 0.00 C
|
| 58 |
+
HETATM 57 C37 UNL 1 2.705 -5.883 -6.011 1.00 0.00 C
|
| 59 |
+
HETATM 58 N12 UNL 1 3.766 -6.868 -6.293 1.00 0.00 N
|
| 60 |
+
HETATM 59 C38 UNL 1 3.733 -7.797 -7.262 1.00 0.00 C
|
| 61 |
+
HETATM 60 N13 UNL 1 2.698 -7.919 -8.096 1.00 0.00 N1+
|
| 62 |
+
HETATM 61 N14 UNL 1 4.758 -8.647 -7.398 1.00 0.00 N
|
| 63 |
+
HETATM 62 C39 UNL 1 3.614 2.083 -2.910 1.00 0.00 C
|
| 64 |
+
HETATM 63 N15 UNL 1 2.673 -0.216 -3.240 1.00 0.00 N
|
| 65 |
+
HETATM 64 O10 UNL 1 4.505 2.893 -3.196 1.00 0.00 O
|
| 66 |
+
HETATM 65 C40 UNL 1 3.166 0.993 -3.944 1.00 0.00 C
|
| 67 |
+
HETATM 66 C41 UNL 1 2.138 1.667 -4.906 1.00 0.00 C
|
| 68 |
+
HETATM 67 C42 UNL 1 1.401 2.029 -7.360 1.00 0.00 C
|
| 69 |
+
HETATM 68 C43 UNL 1 -0.090 2.150 -7.210 1.00 0.00 C
|
| 70 |
+
HETATM 69 C44 UNL 1 2.071 1.092 -6.339 1.00 0.00 C
|
| 71 |
+
HETATM 70 C45 UNL 1 4.473 0.610 -4.688 1.00 0.00 C
|
| 72 |
+
HETATM 71 N16 UNL 1 3.011 2.308 -1.719 1.00 0.00 N
|
| 73 |
+
HETATM 72 C46 UNL 1 1.912 1.685 -0.986 1.00 0.00 C
|
| 74 |
+
HETATM 73 C47 UNL 1 1.305 2.787 -0.070 1.00 0.00 C
|
| 75 |
+
HETATM 74 O11 UNL 1 1.938 3.800 0.210 1.00 0.00 O
|
| 76 |
+
HETATM 75 C48 UNL 1 2.352 0.508 -0.086 1.00 0.00 C
|
| 77 |
+
HETATM 76 C49 UNL 1 3.727 0.704 0.565 1.00 0.00 C
|
| 78 |
+
HETATM 77 C50 UNL 1 4.853 0.275 -0.352 1.00 0.00 C
|
| 79 |
+
HETATM 78 O12 UNL 1 4.705 -0.485 -1.307 1.00 0.00 O
|
| 80 |
+
HETATM 79 N17 UNL 1 6.089 0.727 0.005 1.00 0.00 N
|
| 81 |
+
HETATM 80 N18 UNL 1 0.065 2.486 0.456 1.00 0.00 N
|
| 82 |
+
HETATM 81 C51 UNL 1 -0.721 3.409 1.305 1.00 0.00 C
|
| 83 |
+
HETATM 82 C52 UNL 1 -1.652 4.315 0.463 1.00 0.00 C
|
| 84 |
+
HETATM 83 O13 UNL 1 -2.022 5.438 0.784 1.00 0.00 O
|
| 85 |
+
HETATM 84 C53 UNL 1 0.087 4.137 2.398 1.00 0.00 C
|
| 86 |
+
HETATM 85 C54 UNL 1 -0.644 4.263 3.760 1.00 0.00 C
|
| 87 |
+
HETATM 86 C55 UNL 1 0.319 4.811 4.818 1.00 0.00 C
|
| 88 |
+
HETATM 87 C56 UNL 1 -1.892 5.145 3.711 1.00 0.00 C
|
| 89 |
+
HETATM 88 N19 UNL 1 -2.223 3.656 -0.622 1.00 0.00 N
|
| 90 |
+
HETATM 89 C57 UNL 1 -3.471 4.156 -1.210 1.00 0.00 C
|
| 91 |
+
HETATM 90 C58 UNL 1 -3.410 5.512 -1.957 1.00 0.00 C
|
| 92 |
+
HETATM 91 O14 UNL 1 -4.283 6.368 -1.836 1.00 0.00 O
|
| 93 |
+
HETATM 92 C59 UNL 1 -4.659 4.078 -0.213 1.00 0.00 C
|
| 94 |
+
HETATM 93 C60 UNL 1 -5.380 2.709 -0.218 1.00 0.00 C
|
| 95 |
+
HETATM 94 C61 UNL 1 -4.505 1.573 0.317 1.00 0.00 C
|
| 96 |
+
HETATM 95 C62 UNL 1 -6.672 2.799 0.602 1.00 0.00 C
|
| 97 |
+
HETATM 96 C63 UNL 1 -0.211 4.870 -2.840 1.00 0.00 C
|
| 98 |
+
HETATM 97 N20 UNL 1 -2.517 5.753 -2.958 1.00 0.00 N
|
| 99 |
+
HETATM 98 O15 UNL 1 0.326 3.787 -2.597 1.00 0.00 O
|
| 100 |
+
HETATM 99 C64 UNL 1 -1.508 4.950 -3.683 1.00 0.00 C
|
| 101 |
+
HETATM 100 C65 UNL 1 -1.195 5.710 -5.018 1.00 0.00 C
|
| 102 |
+
HETATM 101 C66 UNL 1 -0.242 4.689 -7.198 1.00 0.00 C
|
| 103 |
+
HETATM 102 C67 UNL 1 -0.796 3.293 -7.148 1.00 0.00 C
|
| 104 |
+
HETATM 103 C68 UNL 1 0.050 5.253 -5.802 1.00 0.00 C
|
| 105 |
+
HETATM 104 C69 UNL 1 -2.013 3.542 -4.039 1.00 0.00 C
|
| 106 |
+
HETATM 105 N21 UNL 1 0.331 6.088 -2.521 1.00 0.00 N
|
| 107 |
+
HETATM 106 C70 UNL 1 1.717 6.285 -2.069 1.00 0.00 C
|
| 108 |
+
HETATM 107 C71 UNL 1 1.713 6.811 -0.615 1.00 0.00 C
|
| 109 |
+
HETATM 108 O16 UNL 1 0.690 7.203 -0.054 1.00 0.00 O
|
| 110 |
+
HETATM 109 C72 UNL 1 2.400 7.287 -3.030 1.00 0.00 C
|
| 111 |
+
HETATM 110 C73 UNL 1 3.900 7.383 -2.899 1.00 0.00 C
|
| 112 |
+
HETATM 111 C74 UNL 1 4.496 8.545 -2.389 1.00 0.00 C
|
| 113 |
+
HETATM 112 C75 UNL 1 4.716 6.297 -3.239 1.00 0.00 C
|
| 114 |
+
HETATM 113 C76 UNL 1 5.876 8.604 -2.193 1.00 0.00 C
|
| 115 |
+
HETATM 114 C77 UNL 1 6.097 6.360 -3.045 1.00 0.00 C
|
| 116 |
+
HETATM 115 C78 UNL 1 6.676 7.511 -2.517 1.00 0.00 C
|
| 117 |
+
HETATM 116 N22 UNL 1 2.950 6.865 -0.026 1.00 0.00 N
|
| 118 |
+
HETATM 117 C79 UNL 1 3.225 7.428 1.303 1.00 0.00 C
|
| 119 |
+
HETATM 118 C80 UNL 1 3.218 8.977 1.229 1.00 0.00 C
|
| 120 |
+
HETATM 119 O17 UNL 1 4.075 9.710 1.713 1.00 0.00 O
|
| 121 |
+
HETATM 120 C81 UNL 1 4.589 6.912 1.783 1.00 0.00 C
|
| 122 |
+
HETATM 121 C82 UNL 1 4.708 6.769 3.267 1.00 0.00 C
|
| 123 |
+
HETATM 122 C83 UNL 1 5.098 7.746 4.160 1.00 0.00 C
|
| 124 |
+
HETATM 123 C84 UNL 1 4.504 5.573 4.024 1.00 0.00 C
|
| 125 |
+
HETATM 124 N23 UNL 1 5.139 7.196 5.414 1.00 0.00 N
|
| 126 |
+
HETATM 125 C85 UNL 1 4.795 5.865 5.358 1.00 0.00 C
|
| 127 |
+
HETATM 126 C86 UNL 1 4.109 4.259 3.694 1.00 0.00 C
|
| 128 |
+
HETATM 127 C87 UNL 1 4.731 4.905 6.375 1.00 0.00 C
|
| 129 |
+
HETATM 128 C88 UNL 1 4.032 3.289 4.699 1.00 0.00 C
|
| 130 |
+
HETATM 129 C89 UNL 1 4.341 3.610 6.020 1.00 0.00 C
|
| 131 |
+
HETATM 130 N24 UNL 1 2.113 9.536 0.637 1.00 0.00 N
|
| 132 |
+
HETATM 131 H1 UNL 1 -7.233 -3.554 -3.501 1.00 0.00 H
|
| 133 |
+
HETATM 132 H2 UNL 1 -8.707 -3.126 -2.597 1.00 0.00 H
|
| 134 |
+
HETATM 133 H3 UNL 1 -7.938 -1.914 -3.638 1.00 0.00 H
|
| 135 |
+
HETATM 134 H4 UNL 1 -7.739 -3.650 -0.614 1.00 0.00 H
|
| 136 |
+
HETATM 135 H5 UNL 1 -6.337 -1.354 0.620 1.00 0.00 H
|
| 137 |
+
HETATM 136 H6 UNL 1 -8.409 -3.057 1.574 1.00 0.00 H
|
| 138 |
+
HETATM 137 H7 UNL 1 -6.975 -3.790 2.272 1.00 0.00 H
|
| 139 |
+
HETATM 138 H8 UNL 1 -7.867 -2.318 3.883 1.00 0.00 H
|
| 140 |
+
HETATM 139 H9 UNL 1 -6.395 -1.543 3.308 1.00 0.00 H
|
| 141 |
+
HETATM 140 H10 UNL 1 -7.668 0.009 1.930 1.00 0.00 H
|
| 142 |
+
HETATM 141 H11 UNL 1 -9.180 -0.842 2.210 1.00 0.00 H
|
| 143 |
+
HETATM 142 H12 UNL 1 -8.726 1.355 3.560 1.00 0.00 H
|
| 144 |
+
HETATM 143 H13 UNL 1 -7.616 0.378 4.560 1.00 0.00 H
|
| 145 |
+
HETATM 144 H14 UNL 1 -9.527 -1.104 5.017 1.00 0.00 H
|
| 146 |
+
HETATM 145 H15 UNL 1 -10.509 -0.108 4.122 1.00 0.00 H
|
| 147 |
+
HETATM 146 H16 UNL 1 -9.795 0.461 5.489 1.00 0.00 H
|
| 148 |
+
HETATM 147 H17 UNL 1 -4.280 -1.708 1.724 1.00 0.00 H
|
| 149 |
+
HETATM 148 H18 UNL 1 -2.765 -4.122 0.995 1.00 0.00 H
|
| 150 |
+
HETATM 149 H19 UNL 1 -2.155 -1.309 -0.114 1.00 0.00 H
|
| 151 |
+
HETATM 150 H20 UNL 1 -0.945 -2.589 -0.062 1.00 0.00 H
|
| 152 |
+
HETATM 151 H21 UNL 1 -3.594 -2.831 -1.572 1.00 0.00 H
|
| 153 |
+
HETATM 152 H22 UNL 1 -2.324 -4.037 -1.508 1.00 0.00 H
|
| 154 |
+
HETATM 153 H23 UNL 1 -0.754 -2.222 -2.495 1.00 0.00 H
|
| 155 |
+
HETATM 154 H24 UNL 1 -1.931 -2.990 -3.553 1.00 0.00 H
|
| 156 |
+
HETATM 155 H25 UNL 1 -1.798 -0.523 -3.924 1.00 0.00 H
|
| 157 |
+
HETATM 156 H26 UNL 1 -2.361 -0.226 -2.259 1.00 0.00 H
|
| 158 |
+
HETATM 157 H27 UNL 1 -4.101 -0.141 -3.941 1.00 0.00 H
|
| 159 |
+
HETATM 158 H28 UNL 1 -4.455 -1.284 -2.813 1.00 0.00 H
|
| 160 |
+
HETATM 159 H29 UNL 1 -3.885 -1.737 -4.299 1.00 0.00 H
|
| 161 |
+
HETATM 160 H30 UNL 1 -0.376 -3.733 1.848 1.00 0.00 H
|
| 162 |
+
HETATM 161 H31 UNL 1 -0.125 -1.635 3.794 1.00 0.00 H
|
| 163 |
+
HETATM 162 H32 UNL 1 -0.072 -4.487 4.962 1.00 0.00 H
|
| 164 |
+
HETATM 163 H33 UNL 1 -1.356 -3.319 5.194 1.00 0.00 H
|
| 165 |
+
HETATM 164 H34 UNL 1 1.520 -3.154 6.204 1.00 0.00 H
|
| 166 |
+
HETATM 165 H35 UNL 1 0.502 -1.714 6.091 1.00 0.00 H
|
| 167 |
+
HETATM 166 H36 UNL 1 -1.249 -2.950 7.494 1.00 0.00 H
|
| 168 |
+
HETATM 167 H37 UNL 1 0.247 -2.438 8.317 1.00 0.00 H
|
| 169 |
+
HETATM 168 H38 UNL 1 0.868 -5.000 7.620 1.00 0.00 H
|
| 170 |
+
HETATM 169 H39 UNL 1 -2.283 -5.124 10.165 1.00 0.00 H
|
| 171 |
+
HETATM 170 H40 UNL 1 -1.926 -3.611 9.425 1.00 0.00 H
|
| 172 |
+
HETATM 171 H41 UNL 1 -0.894 -6.957 9.888 1.00 0.00 H
|
| 173 |
+
HETATM 172 H42 UNL 1 0.572 -6.811 8.998 1.00 0.00 H
|
| 174 |
+
HETATM 173 H43 UNL 1 1.404 -4.890 3.443 1.00 0.00 H
|
| 175 |
+
HETATM 174 H44 UNL 1 3.858 -3.767 3.899 1.00 0.00 H
|
| 176 |
+
HETATM 175 H45 UNL 1 4.817 -6.097 3.314 1.00 0.00 H
|
| 177 |
+
HETATM 176 H46 UNL 1 3.242 -6.541 2.693 1.00 0.00 H
|
| 178 |
+
HETATM 177 H47 UNL 1 4.995 -5.264 5.776 1.00 0.00 H
|
| 179 |
+
HETATM 178 H48 UNL 1 1.616 -7.459 4.207 1.00 0.00 H
|
| 180 |
+
HETATM 179 H49 UNL 1 4.325 -5.861 8.061 1.00 0.00 H
|
| 181 |
+
HETATM 180 H50 UNL 1 0.945 -8.042 6.506 1.00 0.00 H
|
| 182 |
+
HETATM 181 H51 UNL 1 2.987 -7.468 9.195 1.00 0.00 H
|
| 183 |
+
HETATM 182 H52 UNL 1 2.452 -3.813 0.765 1.00 0.00 H
|
| 184 |
+
HETATM 183 H53 UNL 1 4.738 -2.856 -0.414 1.00 0.00 H
|
| 185 |
+
HETATM 184 H54 UNL 1 4.253 -5.617 -1.659 1.00 0.00 H
|
| 186 |
+
HETATM 185 H55 UNL 1 5.441 -5.435 -0.369 1.00 0.00 H
|
| 187 |
+
HETATM 186 H56 UNL 1 6.638 -4.125 -1.591 1.00 0.00 H
|
| 188 |
+
HETATM 187 H57 UNL 1 4.627 -2.966 -2.901 1.00 0.00 H
|
| 189 |
+
HETATM 188 H58 UNL 1 3.671 -2.220 -4.749 1.00 0.00 H
|
| 190 |
+
HETATM 189 H59 UNL 1 1.673 -3.415 -5.591 1.00 0.00 H
|
| 191 |
+
HETATM 190 H60 UNL 1 1.432 -4.154 -4.014 1.00 0.00 H
|
| 192 |
+
HETATM 191 H61 UNL 1 3.567 -5.321 -4.120 1.00 0.00 H
|
| 193 |
+
HETATM 192 H62 UNL 1 4.113 -4.364 -5.485 1.00 0.00 H
|
| 194 |
+
HETATM 193 H63 UNL 1 1.853 -6.414 -5.578 1.00 0.00 H
|
| 195 |
+
HETATM 194 H64 UNL 1 2.415 -5.401 -6.949 1.00 0.00 H
|
| 196 |
+
HETATM 195 H65 UNL 1 4.607 -6.844 -5.727 1.00 0.00 H
|
| 197 |
+
HETATM 196 H66 UNL 1 1.916 -7.279 -8.065 1.00 0.00 H
|
| 198 |
+
HETATM 197 H67 UNL 1 2.704 -8.606 -8.840 1.00 0.00 H
|
| 199 |
+
HETATM 198 H68 UNL 1 5.581 -8.606 -6.810 1.00 0.00 H
|
| 200 |
+
HETATM 199 H69 UNL 1 4.766 -9.357 -8.121 1.00 0.00 H
|
| 201 |
+
HETATM 200 H70 UNL 1 3.418 -0.558 -2.624 1.00 0.00 H
|
| 202 |
+
HETATM 201 H71 UNL 1 1.140 1.674 -4.455 1.00 0.00 H
|
| 203 |
+
HETATM 202 H72 UNL 1 2.420 2.723 -5.009 1.00 0.00 H
|
| 204 |
+
HETATM 203 H73 UNL 1 1.592 1.626 -8.363 1.00 0.00 H
|
| 205 |
+
HETATM 204 H74 UNL 1 1.902 3.002 -7.321 1.00 0.00 H
|
| 206 |
+
HETATM 205 H75 UNL 1 -0.634 1.209 -7.184 1.00 0.00 H
|
| 207 |
+
HETATM 206 H76 UNL 1 1.573 0.119 -6.352 1.00 0.00 H
|
| 208 |
+
HETATM 207 H77 UNL 1 3.080 0.929 -6.727 1.00 0.00 H
|
| 209 |
+
HETATM 208 H78 UNL 1 4.877 1.451 -5.261 1.00 0.00 H
|
| 210 |
+
HETATM 209 H79 UNL 1 4.331 -0.224 -5.378 1.00 0.00 H
|
| 211 |
+
HETATM 210 H80 UNL 1 5.249 0.301 -3.977 1.00 0.00 H
|
| 212 |
+
HETATM 211 H81 UNL 1 3.384 3.142 -1.266 1.00 0.00 H
|
| 213 |
+
HETATM 212 H82 UNL 1 1.148 1.366 -1.700 1.00 0.00 H
|
| 214 |
+
HETATM 213 H83 UNL 1 2.337 -0.421 -0.662 1.00 0.00 H
|
| 215 |
+
HETATM 214 H84 UNL 1 1.611 0.357 0.710 1.00 0.00 H
|
| 216 |
+
HETATM 215 H85 UNL 1 3.793 0.076 1.462 1.00 0.00 H
|
| 217 |
+
HETATM 216 H86 UNL 1 3.871 1.743 0.881 1.00 0.00 H
|
| 218 |
+
HETATM 217 H87 UNL 1 6.200 1.545 0.592 1.00 0.00 H
|
| 219 |
+
HETATM 218 H88 UNL 1 6.853 0.535 -0.630 1.00 0.00 H
|
| 220 |
+
HETATM 219 H89 UNL 1 -0.464 1.775 -0.022 1.00 0.00 H
|
| 221 |
+
HETATM 220 H90 UNL 1 -1.409 2.721 1.813 1.00 0.00 H
|
| 222 |
+
HETATM 221 H91 UNL 1 0.381 5.133 2.045 1.00 0.00 H
|
| 223 |
+
HETATM 222 H92 UNL 1 1.010 3.577 2.592 1.00 0.00 H
|
| 224 |
+
HETATM 223 H93 UNL 1 -0.958 3.261 4.085 1.00 0.00 H
|
| 225 |
+
HETATM 224 H94 UNL 1 0.767 5.764 4.503 1.00 0.00 H
|
| 226 |
+
HETATM 225 H95 UNL 1 1.131 4.104 5.001 1.00 0.00 H
|
| 227 |
+
HETATM 226 H96 UNL 1 -0.194 4.982 5.774 1.00 0.00 H
|
| 228 |
+
HETATM 227 H97 UNL 1 -1.665 6.137 3.304 1.00 0.00 H
|
| 229 |
+
HETATM 228 H98 UNL 1 -2.680 4.681 3.111 1.00 0.00 H
|
| 230 |
+
HETATM 229 H99 UNL 1 -2.314 5.290 4.713 1.00 0.00 H
|
| 231 |
+
HETATM 230 HA0 UNL 1 -1.507 3.279 -1.229 1.00 0.00 H
|
| 232 |
+
HETATM 231 HA1 UNL 1 -3.720 3.439 -2.001 1.00 0.00 H
|
| 233 |
+
HETATM 232 HA2 UNL 1 -5.410 4.831 -0.468 1.00 0.00 H
|
| 234 |
+
HETATM 233 HA3 UNL 1 -4.335 4.309 0.805 1.00 0.00 H
|
| 235 |
+
HETATM 234 HA4 UNL 1 -5.665 2.463 -1.247 1.00 0.00 H
|
| 236 |
+
HETATM 235 HA5 UNL 1 -5.071 0.637 0.364 1.00 0.00 H
|
| 237 |
+
HETATM 236 HA6 UNL 1 -3.643 1.398 -0.332 1.00 0.00 H
|
| 238 |
+
HETATM 237 HA7 UNL 1 -4.141 1.794 1.326 1.00 0.00 H
|
| 239 |
+
HETATM 238 HA8 UNL 1 -7.338 3.570 0.194 1.00 0.00 H
|
| 240 |
+
HETATM 239 HA9 UNL 1 -7.218 1.850 0.575 1.00 0.00 H
|
| 241 |
+
HETATM 240 HB0 UNL 1 -6.464 3.049 1.648 1.00 0.00 H
|
| 242 |
+
HETATM 241 HB1 UNL 1 -2.672 6.695 -3.308 1.00 0.00 H
|
| 243 |
+
HETATM 242 HB2 UNL 1 -2.086 5.695 -5.661 1.00 0.00 H
|
| 244 |
+
HETATM 243 HB3 UNL 1 -1.044 6.776 -4.782 1.00 0.00 H
|
| 245 |
+
HETATM 244 HB4 UNL 1 0.680 4.715 -7.791 1.00 0.00 H
|
| 246 |
+
HETATM 245 HB5 UNL 1 -0.949 5.336 -7.734 1.00 0.00 H
|
| 247 |
+
HETATM 246 HB6 UNL 1 -1.876 3.227 -7.069 1.00 0.00 H
|
| 248 |
+
HETATM 247 HB7 UNL 1 0.691 6.134 -5.941 1.00 0.00 H
|
| 249 |
+
HETATM 248 HB8 UNL 1 0.649 4.536 -5.233 1.00 0.00 H
|
| 250 |
+
HETATM 249 HB9 UNL 1 -2.161 2.902 -3.168 1.00 0.00 H
|
| 251 |
+
HETATM 250 HC0 UNL 1 -2.955 3.583 -4.597 1.00 0.00 H
|
| 252 |
+
HETATM 251 HC1 UNL 1 -1.274 2.999 -4.631 1.00 0.00 H
|
| 253 |
+
HETATM 252 HC2 UNL 1 -0.319 6.840 -2.299 1.00 0.00 H
|
| 254 |
+
HETATM 253 HC3 UNL 1 2.230 5.318 -2.086 1.00 0.00 H
|
| 255 |
+
HETATM 254 HC4 UNL 1 1.951 8.284 -2.901 1.00 0.00 H
|
| 256 |
+
HETATM 255 HC5 UNL 1 2.183 7.004 -4.069 1.00 0.00 H
|
| 257 |
+
HETATM 256 HC6 UNL 1 3.895 9.410 -2.120 1.00 0.00 H
|
| 258 |
+
HETATM 257 HC7 UNL 1 4.289 5.389 -3.657 1.00 0.00 H
|
| 259 |
+
HETATM 258 HC8 UNL 1 6.328 9.508 -1.786 1.00 0.00 H
|
| 260 |
+
HETATM 259 HC9 UNL 1 6.724 5.511 -3.312 1.00 0.00 H
|
| 261 |
+
HETATM 260 HD0 UNL 1 7.753 7.565 -2.370 1.00 0.00 H
|
| 262 |
+
HETATM 261 HD1 UNL 1 3.763 6.690 -0.603 1.00 0.00 H
|
| 263 |
+
HETATM 262 HD2 UNL 1 2.416 7.119 1.973 1.00 0.00 H
|
| 264 |
+
HETATM 263 HD3 UNL 1 5.404 7.551 1.413 1.00 0.00 H
|
| 265 |
+
HETATM 264 HD4 UNL 1 4.789 5.925 1.342 1.00 0.00 H
|
| 266 |
+
HETATM 265 HD5 UNL 1 5.366 8.786 4.007 1.00 0.00 H
|
| 267 |
+
HETATM 266 HD6 UNL 1 5.402 7.694 6.254 1.00 0.00 H
|
| 268 |
+
HETATM 267 HD7 UNL 1 3.859 4.001 2.669 1.00 0.00 H
|
| 269 |
+
HETATM 268 HD8 UNL 1 4.980 5.160 7.401 1.00 0.00 H
|
| 270 |
+
HETATM 269 HD9 UNL 1 3.727 2.276 4.451 1.00 0.00 H
|
| 271 |
+
HETATM 270 HE0 UNL 1 4.289 2.847 6.792 1.00 0.00 H
|
| 272 |
+
HETATM 271 HE1 UNL 1 2.013 10.535 0.744 1.00 0.00 H
|
| 273 |
+
HETATM 272 HE2 UNL 1 1.263 8.980 0.600 1.00 0.00 H
|
| 274 |
+
CONECT 1 2 2 3 4
|
| 275 |
+
CONECT 3 131 132 133
|
| 276 |
+
CONECT 4 5 134
|
| 277 |
+
CONECT 5 6 8 135
|
| 278 |
+
CONECT 6 7 7 13
|
| 279 |
+
CONECT 8 9 136 137
|
| 280 |
+
CONECT 9 10 138 139
|
| 281 |
+
CONECT 10 11 140 141
|
| 282 |
+
CONECT 11 12 142 143
|
| 283 |
+
CONECT 12 144 145 146
|
| 284 |
+
CONECT 13 14 147
|
| 285 |
+
CONECT 14 15 17 148
|
| 286 |
+
CONECT 15 16 16 22
|
| 287 |
+
CONECT 17 18 149 150
|
| 288 |
+
CONECT 18 19 151 152
|
| 289 |
+
CONECT 19 20 153 154
|
| 290 |
+
CONECT 20 21 155 156
|
| 291 |
+
CONECT 21 157 158 159
|
| 292 |
+
CONECT 22 23 160
|
| 293 |
+
CONECT 23 24 26 161
|
| 294 |
+
CONECT 24 25 25 33
|
| 295 |
+
CONECT 26 27 162 163
|
| 296 |
+
CONECT 27 28 164 165
|
| 297 |
+
CONECT 28 29 166 167
|
| 298 |
+
CONECT 29 30 168
|
| 299 |
+
CONECT 30 31 31 32
|
| 300 |
+
CONECT 31 169 170
|
| 301 |
+
CONECT 32 171 172
|
| 302 |
+
CONECT 33 34 173
|
| 303 |
+
CONECT 34 35 37 174
|
| 304 |
+
CONECT 35 36 36 45
|
| 305 |
+
CONECT 37 38 175 176
|
| 306 |
+
CONECT 38 39 39 40
|
| 307 |
+
CONECT 39 41 177
|
| 308 |
+
CONECT 40 42 42 178
|
| 309 |
+
CONECT 41 43 43 179
|
| 310 |
+
CONECT 42 43 180
|
| 311 |
+
CONECT 43 44
|
| 312 |
+
CONECT 44 181
|
| 313 |
+
CONECT 45 46 182
|
| 314 |
+
CONECT 46 47 49 183
|
| 315 |
+
CONECT 47 48 48 51
|
| 316 |
+
CONECT 49 50 184 185
|
| 317 |
+
CONECT 50 186
|
| 318 |
+
CONECT 51 52 187
|
| 319 |
+
CONECT 52 53 55 188
|
| 320 |
+
CONECT 53 54 54 63
|
| 321 |
+
CONECT 55 56 189 190
|
| 322 |
+
CONECT 56 57 191 192
|
| 323 |
+
CONECT 57 58 193 194
|
| 324 |
+
CONECT 58 59 195
|
| 325 |
+
CONECT 59 60 60 61
|
| 326 |
+
CONECT 60 196 197
|
| 327 |
+
CONECT 61 198 199
|
| 328 |
+
CONECT 62 64 64 65 71
|
| 329 |
+
CONECT 63 65 200
|
| 330 |
+
CONECT 65 66 70
|
| 331 |
+
CONECT 66 69 201 202
|
| 332 |
+
CONECT 67 68 69 203 204
|
| 333 |
+
CONECT 68 102 102 205
|
| 334 |
+
CONECT 69 206 207
|
| 335 |
+
CONECT 70 208 209 210
|
| 336 |
+
CONECT 71 72 211
|
| 337 |
+
CONECT 72 73 75 212
|
| 338 |
+
CONECT 73 74 74 80
|
| 339 |
+
CONECT 75 76 213 214
|
| 340 |
+
CONECT 76 77 215 216
|
| 341 |
+
CONECT 77 78 78 79
|
| 342 |
+
CONECT 79 217 218
|
| 343 |
+
CONECT 80 81 219
|
| 344 |
+
CONECT 81 82 84 220
|
| 345 |
+
CONECT 82 83 83 88
|
| 346 |
+
CONECT 84 85 221 222
|
| 347 |
+
CONECT 85 86 87 223
|
| 348 |
+
CONECT 86 224 225 226
|
| 349 |
+
CONECT 87 227 228 229
|
| 350 |
+
CONECT 88 89 230
|
| 351 |
+
CONECT 89 90 92 231
|
| 352 |
+
CONECT 90 91 91 97
|
| 353 |
+
CONECT 92 93 232 233
|
| 354 |
+
CONECT 93 94 95 234
|
| 355 |
+
CONECT 94 235 236 237
|
| 356 |
+
CONECT 95 238 239 240
|
| 357 |
+
CONECT 96 98 98 99 105
|
| 358 |
+
CONECT 97 99 241
|
| 359 |
+
CONECT 99 100 104
|
| 360 |
+
CONECT 100 103 242 243
|
| 361 |
+
CONECT 101 102 103 244 245
|
| 362 |
+
CONECT 102 246
|
| 363 |
+
CONECT 103 247 248
|
| 364 |
+
CONECT 104 249 250 251
|
| 365 |
+
CONECT 105 106 252
|
| 366 |
+
CONECT 106 107 109 253
|
| 367 |
+
CONECT 107 108 108 116
|
| 368 |
+
CONECT 109 110 254 255
|
| 369 |
+
CONECT 110 111 111 112
|
| 370 |
+
CONECT 111 113 256
|
| 371 |
+
CONECT 112 114 114 257
|
| 372 |
+
CONECT 113 115 115 258
|
| 373 |
+
CONECT 114 115 259
|
| 374 |
+
CONECT 115 260
|
| 375 |
+
CONECT 116 117 261
|
| 376 |
+
CONECT 117 118 120 262
|
| 377 |
+
CONECT 118 119 119 130
|
| 378 |
+
CONECT 120 121 263 264
|
| 379 |
+
CONECT 121 122 122 123
|
| 380 |
+
CONECT 122 124 265
|
| 381 |
+
CONECT 123 125 125 126
|
| 382 |
+
CONECT 124 125 266
|
| 383 |
+
CONECT 125 127
|
| 384 |
+
CONECT 126 128 128 267
|
| 385 |
+
CONECT 127 129 129 268
|
| 386 |
+
CONECT 128 129 269
|
| 387 |
+
CONECT 129 270
|
| 388 |
+
CONECT 130 271 272
|
| 389 |
+
END
|
5zk5/5zk5_ligand.mol2
ADDED
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@@ -0,0 +1,509 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:11:41 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zk5_ligand
|
| 7 |
+
246 247 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 58.0850 75.5060 92.8340 N.4 1 LYS 0.2377
|
| 14 |
+
2 CA 57.1160 76.5390 92.3350 C.3 1 LYS 0.0621
|
| 15 |
+
3 C 55.6670 76.0960 92.5690 C.2 1 LYS 0.2264
|
| 16 |
+
4 O 55.2180 75.1100 91.9800 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB 57.3470 76.8430 90.8400 C.3 1 LYS -0.0040
|
| 18 |
+
6 N 54.9660 76.8160 93.4470 N.am 1 LYS -0.2610
|
| 19 |
+
7 CA 53.5650 76.5370 93.8030 C.3 1 LYS 0.1312
|
| 20 |
+
8 C 52.7150 77.7950 93.6830 C.2 1 LYS 0.2040
|
| 21 |
+
9 O 53.1770 78.8930 93.9450 O.2 1 LYS -0.3944
|
| 22 |
+
10 CB 53.4550 75.9900 95.2320 C.3 1 LYS -0.0092
|
| 23 |
+
11 CG 54.0210 74.5810 95.3980 C.3 1 LYS -0.0156
|
| 24 |
+
12 CD 55.4070 74.5560 96.0290 C.3 1 LYS 0.0627
|
| 25 |
+
13 NE 55.3470 74.4400 97.4900 N.pl3 1 LYS -0.2723
|
| 26 |
+
14 CZ 56.4070 74.3330 98.2970 C.cat 1 LYS 0.2882
|
| 27 |
+
15 NH1 57.6500 74.3360 97.8090 N.pl3 1 LYS -0.2849
|
| 28 |
+
16 NH2 56.2250 74.2320 99.6120 N.pl3 1 LYS -0.2849
|
| 29 |
+
17 N 51.4700 77.6160 93.2730 N.am 1 LYS -0.2621
|
| 30 |
+
18 CA 50.5180 78.7110 93.1560 C.3 1 LYS 0.1390
|
| 31 |
+
19 C 49.2300 78.2320 93.7730 C.2 1 LYS 0.2058
|
| 32 |
+
20 O 48.8050 77.1060 93.4910 O.2 1 LYS -0.3942
|
| 33 |
+
21 CB 50.2450 79.0360 91.6860 C.3 1 LYS 0.0163
|
| 34 |
+
22 CG 51.4330 79.5320 90.8970 C.ar 1 LYS -0.0493
|
| 35 |
+
23 CD1 51.7440 80.8890 90.8250 C.ar 1 LYS -0.0685
|
| 36 |
+
24 CD2 52.2350 78.6430 90.1950 C.ar 1 LYS -0.0685
|
| 37 |
+
25 CE1 52.8320 81.3410 90.0790 C.ar 1 LYS -0.0398
|
| 38 |
+
26 CE2 53.3300 79.0730 89.4650 C.ar 1 LYS -0.0398
|
| 39 |
+
27 CZ 53.6230 80.4240 89.3960 C.ar 1 LYS 0.0805
|
| 40 |
+
28 OH 54.7160 80.8240 88.6630 O.3 1 LYS -0.3376
|
| 41 |
+
29 N 48.5920 79.0730 94.5830 N.am 1 LYS -0.2614
|
| 42 |
+
30 CA 47.2480 78.7600 95.0810 C.3 1 LYS 0.1539
|
| 43 |
+
31 C 46.2280 78.9000 93.9550 C.2 1 LYS 0.2062
|
| 44 |
+
32 O 46.5320 79.4970 92.8950 O.2 1 LYS -0.3943
|
| 45 |
+
33 CB 46.8700 79.6690 96.2590 C.3 1 LYS 0.0843
|
| 46 |
+
34 OG 46.8640 81.0340 95.8680 O.3 1 LYS -0.3903
|
| 47 |
+
35 N 45.0310 78.3540 94.2030 N.am 1 LYS -0.2637
|
| 48 |
+
36 CA 43.8550 78.4990 93.3220 C.3 1 LYS 0.1311
|
| 49 |
+
37 C 43.6160 79.9480 92.9540 C.2 1 LYS 0.2039
|
| 50 |
+
38 O 43.3770 80.2710 91.8030 O.2 1 LYS -0.3944
|
| 51 |
+
39 CB 42.5650 77.9650 93.9960 C.3 1 LYS -0.0092
|
| 52 |
+
40 CG 41.3860 77.7850 93.0270 C.3 1 LYS -0.0156
|
| 53 |
+
41 CD 39.9860 77.9560 93.6290 C.3 1 LYS 0.0627
|
| 54 |
+
42 NE 39.4980 76.7290 94.2480 N.pl3 1 LYS -0.2723
|
| 55 |
+
43 CZ 39.6860 76.3720 95.5290 C.cat 1 LYS 0.2882
|
| 56 |
+
44 NH1 39.2100 75.2010 95.9570 N.pl3 1 LYS -0.2849
|
| 57 |
+
45 NH2 40.3240 77.1690 96.4010 N.pl3 1 LYS -0.2849
|
| 58 |
+
46 N 43.6760 80.8090 93.9590 N.am 1 LYS -0.2636
|
| 59 |
+
47 CA 43.3380 82.2180 93.8120 C.3 1 LYS 0.1325
|
| 60 |
+
48 C 44.3850 82.9470 92.9700 C.2 1 LYS 0.2040
|
| 61 |
+
49 O 44.0220 83.7350 92.1250 O.2 1 LYS -0.3944
|
| 62 |
+
50 CB 43.1570 82.8910 95.1900 C.3 1 LYS -0.0008
|
| 63 |
+
51 CG 41.8270 82.5600 95.8840 C.3 1 LYS 0.0044
|
| 64 |
+
52 CD 41.6790 81.0940 96.3030 C.2 1 LYS 0.0350
|
| 65 |
+
53 OE1 42.6240 80.5340 96.9050 O.co2 1 LYS -0.5690
|
| 66 |
+
54 OE2 40.6150 80.4980 96.0200 O.co2 1 LYS -0.5690
|
| 67 |
+
55 N 45.6720 82.6690 93.1930 N.am 1 LYS -0.2636
|
| 68 |
+
56 CA 46.7480 83.2560 92.3700 C.3 1 LYS 0.1330
|
| 69 |
+
57 C 46.6700 82.8150 90.8980 C.2 1 LYS 0.2040
|
| 70 |
+
58 O 46.9310 83.6140 90.0000 O.2 1 LYS -0.3944
|
| 71 |
+
59 CB 48.1230 82.9070 92.9350 C.3 1 LYS 0.0045
|
| 72 |
+
60 CG 48.4050 83.5030 94.3150 C.3 1 LYS 0.0412
|
| 73 |
+
61 CD 49.6290 82.9030 95.0080 C.2 1 LYS 0.1737
|
| 74 |
+
62 OE1 50.1120 81.8230 94.6550 O.2 1 LYS -0.3973
|
| 75 |
+
63 NE2 50.1360 83.6170 96.0040 N.am 1 LYS -0.3009
|
| 76 |
+
64 N 46.3140 81.5500 90.6560 N.am 1 LYS -0.2637
|
| 77 |
+
65 CA 46.1280 81.0590 89.2870 C.3 1 LYS 0.1312
|
| 78 |
+
66 C 44.9020 81.7180 88.6390 C.2 1 LYS 0.2039
|
| 79 |
+
67 O 44.9840 82.2300 87.5170 O.2 1 LYS -0.3944
|
| 80 |
+
68 CB 46.0240 79.5300 89.2350 C.3 1 LYS -0.0101
|
| 81 |
+
69 CG 47.3090 78.7590 89.5850 C.3 1 LYS -0.0425
|
| 82 |
+
70 CD1 47.0130 77.2710 89.6830 C.3 1 LYS -0.0625
|
| 83 |
+
71 CD2 48.4310 79.0070 88.5820 C.3 1 LYS -0.0625
|
| 84 |
+
72 N 43.7880 81.7440 89.3630 N.am 1 LYS -0.2637
|
| 85 |
+
73 CA 42.5330 82.3390 88.8420 C.3 1 LYS 0.1309
|
| 86 |
+
74 C 42.6270 83.8470 88.5290 C.2 1 LYS 0.2010
|
| 87 |
+
75 O 41.9500 84.3160 87.6400 O.2 1 LYS -0.3947
|
| 88 |
+
76 CB 41.3750 82.0550 89.7980 C.3 1 LYS -0.0101
|
| 89 |
+
77 CG 40.8100 80.6320 89.7200 C.3 1 LYS -0.0425
|
| 90 |
+
78 CD1 39.8470 80.4010 90.8700 C.3 1 LYS -0.0625
|
| 91 |
+
79 CD2 40.1340 80.3530 88.3760 C.3 1 LYS -0.0625
|
| 92 |
+
80 C 44.3320 86.3020 87.7030 C.2 1 LYS 0.2264
|
| 93 |
+
81 N 43.4930 84.5940 89.2360 N.am 1 LYS -0.2743
|
| 94 |
+
82 O 43.9140 87.3240 87.1170 O.2 1 LYS -0.3419
|
| 95 |
+
83 CA 43.7870 86.0180 89.1140 C.3 1 LYS 0.1302
|
| 96 |
+
84 CB 44.7860 86.2820 90.2540 C.3 1 LYS -0.0201
|
| 97 |
+
85 CD 45.6870 88.6120 90.0910 C.3 1 LYS -0.0560
|
| 98 |
+
86 CE 46.7840 89.4670 89.4920 C.3 1 LYS -0.0653
|
| 99 |
+
87 CG 46.0140 87.1370 89.9740 C.3 1 LYS -0.0518
|
| 100 |
+
88 CB1 42.4960 86.8000 89.4130 C.3 1 LYS -0.0320
|
| 101 |
+
89 N 45.1790 85.4830 87.1740 N.am 1 LYS -0.2611
|
| 102 |
+
90 CA 45.7590 85.6550 85.8380 C.3 1 LYS 0.1406
|
| 103 |
+
91 C 44.7600 85.4410 84.7140 C.2 1 LYS 0.2061
|
| 104 |
+
92 O 44.8630 86.0850 83.6770 O.2 1 LYS -0.3942
|
| 105 |
+
93 CB 46.9580 84.7140 85.6910 C.3 1 LYS 0.0216
|
| 106 |
+
94 CG 48.1520 85.1300 86.5050 C.ar 1 LYS -0.0385
|
| 107 |
+
95 CD1 48.8690 86.2840 86.1760 C.ar 1 LYS -0.0601
|
| 108 |
+
96 CD2 48.5610 84.3840 87.6010 C.ar 1 LYS -0.0601
|
| 109 |
+
97 CE1 49.9650 86.6800 86.9320 C.ar 1 LYS -0.0686
|
| 110 |
+
98 CE2 49.6620 84.7690 88.3590 C.ar 1 LYS -0.0686
|
| 111 |
+
99 CZ 50.3650 85.9220 88.0250 C.ar 1 LYS -0.0687
|
| 112 |
+
100 N 43.7900 84.5530 84.9030 N.am 1 LYS -0.2634
|
| 113 |
+
101 CA 42.6770 84.4610 83.9520 C.3 1 LYS 0.1330
|
| 114 |
+
102 C 42.0040 85.8160 83.7990 C.2 1 LYS 0.2041
|
| 115 |
+
103 O 41.7930 86.2850 82.6820 O.2 1 LYS -0.3944
|
| 116 |
+
104 CB 41.6310 83.4400 84.3820 C.3 1 LYS 0.0045
|
| 117 |
+
105 CG 40.6200 83.1040 83.2860 C.3 1 LYS 0.0412
|
| 118 |
+
106 CD 39.5470 82.1430 83.7580 C.2 1 LYS 0.1737
|
| 119 |
+
107 OE1 39.3510 81.9520 84.9620 O.2 1 LYS -0.3973
|
| 120 |
+
108 NE2 38.8380 81.5320 82.8080 N.am 1 LYS -0.3009
|
| 121 |
+
109 N 41.6950 86.4340 84.9380 N.am 1 LYS -0.2650
|
| 122 |
+
110 CA 41.1050 87.7720 84.9800 C.3 1 LYS 0.1129
|
| 123 |
+
111 C 42.0510 88.8620 84.4060 C.2 1 LYS 0.1245
|
| 124 |
+
112 O 41.6760 89.4830 83.4290 O.2 1 LYS -0.3725
|
| 125 |
+
113 CB 40.6580 88.0990 86.4210 C.3 1 LYS -0.0105
|
| 126 |
+
114 CG 39.9280 89.4170 86.5920 C.3 1 LYS -0.0155
|
| 127 |
+
115 CD 38.4850 89.3010 86.1480 C.3 1 LYS 0.0627
|
| 128 |
+
116 NE 37.8880 90.5950 85.8550 N.pl3 1 LYS -0.2723
|
| 129 |
+
117 CZ 36.5990 90.7800 85.5870 C.cat 1 LYS 0.2882
|
| 130 |
+
118 NH1 36.1670 92.0110 85.3200 N.pl3 1 LYS -0.2849
|
| 131 |
+
119 NH2 35.7330 89.7540 85.5940 N.pl3 1 LYS -0.2849
|
| 132 |
+
120 H1 59.0278 75.8218 92.6681 H 1 LYS 0.2015
|
| 133 |
+
121 H2 57.9310 74.6374 92.3463 H 1 LYS 0.2015
|
| 134 |
+
122 H3 57.9468 75.3654 93.8225 H 1 LYS 0.2015
|
| 135 |
+
123 H4 57.2863 77.4657 92.9027 H 1 LYS 0.1095
|
| 136 |
+
124 H5 56.6242 77.6011 90.5041 H 1 LYS 0.0310
|
| 137 |
+
125 H6 57.2119 75.9223 90.2534 H 1 LYS 0.0310
|
| 138 |
+
126 H7 58.3695 77.2224 90.6967 H 1 LYS 0.0310
|
| 139 |
+
127 H8 55.4188 77.5904 93.8890 H 1 LYS 0.1884
|
| 140 |
+
128 H9 53.1755 75.7803 93.1061 H 1 LYS 0.0800
|
| 141 |
+
129 H10 52.3924 75.9725 95.5158 H 1 LYS 0.0313
|
| 142 |
+
130 H11 54.0033 76.6655 95.9051 H 1 LYS 0.0313
|
| 143 |
+
131 H12 54.0813 74.1103 94.4056 H 1 LYS 0.0301
|
| 144 |
+
132 H13 53.3367 74.0034 96.0368 H 1 LYS 0.0301
|
| 145 |
+
133 H14 55.9320 75.4869 95.7686 H 1 LYS 0.0689
|
| 146 |
+
134 H15 55.9638 73.6964 95.6277 H 1 LYS 0.0689
|
| 147 |
+
135 H16 54.4149 74.4411 97.9283 H 1 LYS 0.2642
|
| 148 |
+
136 H17 58.4541 74.2525 98.4473 H 1 LYS 0.2615
|
| 149 |
+
137 H18 57.8047 74.4218 96.7943 H 1 LYS 0.2615
|
| 150 |
+
138 H19 55.2714 74.2285 100.0012 H 1 LYS 0.2615
|
| 151 |
+
139 H20 57.0378 74.1574 100.2402 H 1 LYS 0.2615
|
| 152 |
+
140 H21 51.1711 76.6921 93.0341 H 1 LYS 0.1885
|
| 153 |
+
141 H22 50.8951 79.6034 93.6769 H 1 LYS 0.0821
|
| 154 |
+
142 H23 49.4665 79.8123 91.6497 H 1 LYS 0.0453
|
| 155 |
+
143 H24 49.8739 78.1215 91.2003 H 1 LYS 0.0453
|
| 156 |
+
144 H25 51.1294 81.6053 91.3582 H 1 LYS 0.0530
|
| 157 |
+
145 H26 51.9981 77.5855 90.2189 H 1 LYS 0.0530
|
| 158 |
+
146 H27 53.0594 82.3998 90.0319 H 1 LYS 0.0525
|
| 159 |
+
147 H28 53.9559 78.3539 88.9491 H 1 LYS 0.0525
|
| 160 |
+
148 H29 54.6059 80.5534 87.7590 H 1 LYS 0.2458
|
| 161 |
+
149 H30 49.0335 79.9279 94.8553 H 1 LYS 0.1884
|
| 162 |
+
150 H31 47.2414 77.7175 95.4319 H 1 LYS 0.0823
|
| 163 |
+
151 H32 47.6010 79.5303 97.0692 H 1 LYS 0.0606
|
| 164 |
+
152 H33 45.8675 79.3936 96.6185 H 1 LYS 0.0606
|
| 165 |
+
153 H34 46.6277 81.5745 96.6127 H 1 LYS 0.2097
|
| 166 |
+
154 H35 44.9268 77.8136 95.0380 H 1 LYS 0.1883
|
| 167 |
+
155 H36 44.0415 77.9232 92.4035 H 1 LYS 0.0800
|
| 168 |
+
156 H37 42.2639 78.6756 94.7798 H 1 LYS 0.0313
|
| 169 |
+
157 H38 42.7906 76.9898 94.4522 H 1 LYS 0.0313
|
| 170 |
+
158 H39 41.4490 76.7709 92.6056 H 1 LYS 0.0301
|
| 171 |
+
159 H40 41.4977 78.5248 92.2206 H 1 LYS 0.0301
|
| 172 |
+
160 H41 39.2902 78.2501 92.8294 H 1 LYS 0.0689
|
| 173 |
+
161 H42 40.0230 78.7472 94.3923 H 1 LYS 0.0689
|
| 174 |
+
162 H43 38.9636 76.0809 93.6519 H 1 LYS 0.2642
|
| 175 |
+
163 H44 39.3479 74.9163 96.9372 H 1 LYS 0.2615
|
| 176 |
+
164 H45 38.7047 74.5819 95.3071 H 1 LYS 0.2615
|
| 177 |
+
165 H46 40.6986 78.0767 96.0902 H 1 LYS 0.2615
|
| 178 |
+
166 H47 40.4388 76.8727 97.3808 H 1 LYS 0.2615
|
| 179 |
+
167 H48 43.9657 80.4774 94.8568 H 1 LYS 0.1883
|
| 180 |
+
168 H49 42.3773 82.2799 93.2799 H 1 LYS 0.0801
|
| 181 |
+
169 H50 43.2115 83.9808 95.0512 H 1 LYS 0.0330
|
| 182 |
+
170 H51 43.9782 82.5631 95.8443 H 1 LYS 0.0330
|
| 183 |
+
171 H52 41.0077 82.8042 95.1918 H 1 LYS 0.0433
|
| 184 |
+
172 H53 41.7443 83.1853 96.7852 H 1 LYS 0.0433
|
| 185 |
+
173 H54 45.9134 82.0465 93.9375 H 1 LYS 0.1883
|
| 186 |
+
174 H55 46.6317 84.3494 92.4016 H 1 LYS 0.0801
|
| 187 |
+
175 H56 48.8872 83.2785 92.2364 H 1 LYS 0.0337
|
| 188 |
+
176 H57 48.1968 81.8121 93.0108 H 1 LYS 0.0337
|
| 189 |
+
177 H58 47.5259 83.3308 94.9534 H 1 LYS 0.0504
|
| 190 |
+
178 H59 48.5677 84.5847 94.1990 H 1 LYS 0.0504
|
| 191 |
+
179 H60 50.9370 83.2835 96.5011 H 1 LYS 0.1814
|
| 192 |
+
180 H61 49.7173 84.4889 96.2579 H 1 LYS 0.1814
|
| 193 |
+
181 H62 46.1716 80.9256 91.4240 H 1 LYS 0.1883
|
| 194 |
+
182 H63 47.0144 81.3511 88.7047 H 1 LYS 0.0800
|
| 195 |
+
183 H64 45.7277 79.2464 88.2143 H 1 LYS 0.0315
|
| 196 |
+
184 H65 45.2414 79.2207 89.9433 H 1 LYS 0.0315
|
| 197 |
+
185 H66 47.6542 79.1083 90.5693 H 1 LYS 0.0298
|
| 198 |
+
186 H67 47.9369 76.7291 89.9333 H 1 LYS 0.0232
|
| 199 |
+
187 H68 46.6259 76.9098 88.7188 H 1 LYS 0.0232
|
| 200 |
+
188 H69 46.2621 77.0974 90.4678 H 1 LYS 0.0232
|
| 201 |
+
189 H70 48.6356 80.0860 88.5202 H 1 LYS 0.0232
|
| 202 |
+
190 H71 48.1275 78.6341 87.5927 H 1 LYS 0.0232
|
| 203 |
+
191 H72 49.3391 78.4798 88.9098 H 1 LYS 0.0232
|
| 204 |
+
192 H73 43.7959 81.3522 90.2830 H 1 LYS 0.1883
|
| 205 |
+
193 H74 42.3103 81.8315 87.8918 H 1 LYS 0.0800
|
| 206 |
+
194 H75 40.5615 82.7590 89.5686 H 1 LYS 0.0315
|
| 207 |
+
195 H76 41.7295 82.2264 90.8251 H 1 LYS 0.0315
|
| 208 |
+
196 H77 41.6480 79.9274 89.8262 H 1 LYS 0.0298
|
| 209 |
+
197 H78 39.4437 79.3793 90.8109 H 1 LYS 0.0232
|
| 210 |
+
198 H79 39.0214 81.1252 90.8080 H 1 LYS 0.0232
|
| 211 |
+
199 H80 40.3779 80.5309 91.8246 H 1 LYS 0.0232
|
| 212 |
+
200 H81 40.8521 80.5276 87.5612 H 1 LYS 0.0232
|
| 213 |
+
201 H82 39.2706 81.0234 88.2537 H 1 LYS 0.0232
|
| 214 |
+
202 H83 39.7935 79.3075 88.3469 H 1 LYS 0.0232
|
| 215 |
+
203 H84 44.0061 84.1067 89.9426 H 1 LYS 0.1839
|
| 216 |
+
204 H85 45.1471 85.3022 90.5999 H 1 LYS 0.0277
|
| 217 |
+
205 H86 44.2282 86.7742 91.0643 H 1 LYS 0.0277
|
| 218 |
+
206 H87 44.7450 88.8135 89.5599 H 1 LYS 0.0263
|
| 219 |
+
207 H88 45.5712 88.8703 91.1540 H 1 LYS 0.0263
|
| 220 |
+
208 H89 46.5170 90.5294 89.5926 H 1 LYS 0.0230
|
| 221 |
+
209 H90 46.9028 89.2180 88.4272 H 1 LYS 0.0230
|
| 222 |
+
210 H91 47.7290 89.2748 90.0212 H 1 LYS 0.0230
|
| 223 |
+
211 H92 46.3733 86.9279 88.9556 H 1 LYS 0.0264
|
| 224 |
+
212 H93 46.8012 86.8845 90.6996 H 1 LYS 0.0264
|
| 225 |
+
213 H94 42.6926 87.8789 89.3271 H 1 LYS 0.0242
|
| 226 |
+
214 H95 42.1556 86.5694 90.4333 H 1 LYS 0.0242
|
| 227 |
+
215 H96 41.7169 86.5109 88.6923 H 1 LYS 0.0242
|
| 228 |
+
216 H97 45.4559 84.6837 87.7073 H 1 LYS 0.1891
|
| 229 |
+
217 H98 46.1226 86.6903 85.7612 H 1 LYS 0.0825
|
| 230 |
+
218 H99 47.2516 84.6875 84.6313 H 1 LYS 0.0474
|
| 231 |
+
219 H100 46.6517 83.7074 86.0120 H 1 LYS 0.0474
|
| 232 |
+
220 H101 48.5661 86.8770 85.3206 H 1 LYS 0.0557
|
| 233 |
+
221 H102 48.0143 83.4876 87.8707 H 1 LYS 0.0557
|
| 234 |
+
222 H103 50.5081 87.5805 86.6690 H 1 LYS 0.0599
|
| 235 |
+
223 H104 49.9717 84.1714 89.2087 H 1 LYS 0.0599
|
| 236 |
+
224 H105 51.2213 86.2276 88.6152 H 1 LYS 0.0559
|
| 237 |
+
225 H106 43.8188 83.9451 85.6965 H 1 LYS 0.1883
|
| 238 |
+
226 H107 43.0834 84.1534 82.9772 H 1 LYS 0.0801
|
| 239 |
+
227 H108 41.0850 83.8442 85.2472 H 1 LYS 0.0337
|
| 240 |
+
228 H109 42.1479 82.5141 84.6745 H 1 LYS 0.0337
|
| 241 |
+
229 H110 41.1554 82.6468 82.4408 H 1 LYS 0.0504
|
| 242 |
+
230 H111 40.1377 84.0352 82.9540 H 1 LYS 0.0504
|
| 243 |
+
231 H112 38.1164 80.8870 83.0595 H 1 LYS 0.1814
|
| 244 |
+
232 H113 39.0280 81.7189 81.8441 H 1 LYS 0.1814
|
| 245 |
+
233 H114 41.8741 85.9629 85.8017 H 1 LYS 0.1884
|
| 246 |
+
234 H115 40.2059 87.7577 84.3464 H 1 LYS 0.0790
|
| 247 |
+
235 H116 43.0186 89.0640 84.8631 H 1 LYS 0.1373
|
| 248 |
+
236 H117 41.5548 88.1227 87.0575 H 1 LYS 0.0314
|
| 249 |
+
237 H118 39.9891 87.2941 86.7598 H 1 LYS 0.0314
|
| 250 |
+
238 H119 40.4294 90.1868 85.9871 H 1 LYS 0.0301
|
| 251 |
+
239 H120 39.9555 89.7083 87.6524 H 1 LYS 0.0301
|
| 252 |
+
240 H121 37.9066 88.8188 86.9498 H 1 LYS 0.0689
|
| 253 |
+
241 H122 38.4435 88.6796 85.2413 H 1 LYS 0.0689
|
| 254 |
+
242 H123 38.5035 91.4209 85.8552 H 1 LYS 0.2642
|
| 255 |
+
243 H124 35.1718 92.1733 85.1101 H 1 LYS 0.2615
|
| 256 |
+
244 H125 36.8281 92.8008 85.3234 H 1 LYS 0.2615
|
| 257 |
+
245 H126 36.0652 88.8011 85.8003 H 1 LYS 0.2615
|
| 258 |
+
246 H127 34.7365 89.9198 85.3931 H 1 LYS 0.2615
|
| 259 |
+
@<TRIPOS>BOND
|
| 260 |
+
1 2 1 1
|
| 261 |
+
2 3 2 1
|
| 262 |
+
3 2 5 1
|
| 263 |
+
4 3 4 2
|
| 264 |
+
5 6 3 am
|
| 265 |
+
6 7 6 1
|
| 266 |
+
7 8 7 1
|
| 267 |
+
8 7 10 1
|
| 268 |
+
9 8 9 2
|
| 269 |
+
10 17 8 am
|
| 270 |
+
11 10 11 1
|
| 271 |
+
12 11 12 1
|
| 272 |
+
13 12 13 1
|
| 273 |
+
14 13 14 ar
|
| 274 |
+
15 14 15 ar
|
| 275 |
+
16 14 16 ar
|
| 276 |
+
17 18 17 1
|
| 277 |
+
18 19 18 1
|
| 278 |
+
19 18 21 1
|
| 279 |
+
20 19 20 2
|
| 280 |
+
21 29 19 am
|
| 281 |
+
22 21 22 1
|
| 282 |
+
23 22 23 ar
|
| 283 |
+
24 22 24 ar
|
| 284 |
+
25 23 25 ar
|
| 285 |
+
26 24 26 ar
|
| 286 |
+
27 25 27 ar
|
| 287 |
+
28 26 27 ar
|
| 288 |
+
29 27 28 1
|
| 289 |
+
30 30 29 1
|
| 290 |
+
31 31 30 1
|
| 291 |
+
32 30 33 1
|
| 292 |
+
33 31 32 2
|
| 293 |
+
34 35 31 am
|
| 294 |
+
35 33 34 1
|
| 295 |
+
36 36 35 1
|
| 296 |
+
37 37 36 1
|
| 297 |
+
38 36 39 1
|
| 298 |
+
39 37 38 2
|
| 299 |
+
40 46 37 am
|
| 300 |
+
41 39 40 1
|
| 301 |
+
42 40 41 1
|
| 302 |
+
43 41 42 1
|
| 303 |
+
44 42 43 ar
|
| 304 |
+
45 43 44 ar
|
| 305 |
+
46 43 45 ar
|
| 306 |
+
47 47 46 1
|
| 307 |
+
48 48 47 1
|
| 308 |
+
49 47 50 1
|
| 309 |
+
50 48 49 2
|
| 310 |
+
51 55 48 am
|
| 311 |
+
52 50 51 1
|
| 312 |
+
53 51 52 1
|
| 313 |
+
54 52 53 ar
|
| 314 |
+
55 52 54 ar
|
| 315 |
+
56 56 55 1
|
| 316 |
+
57 57 56 1
|
| 317 |
+
58 56 59 1
|
| 318 |
+
59 57 58 2
|
| 319 |
+
60 64 57 am
|
| 320 |
+
61 59 60 1
|
| 321 |
+
62 60 61 1
|
| 322 |
+
63 61 62 2
|
| 323 |
+
64 61 63 am
|
| 324 |
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65 65 64 1
|
| 325 |
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66 66 65 1
|
| 326 |
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67 65 68 1
|
| 327 |
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68 66 67 2
|
| 328 |
+
69 72 66 am
|
| 329 |
+
70 68 69 1
|
| 330 |
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71 69 70 1
|
| 331 |
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72 69 71 1
|
| 332 |
+
73 73 72 1
|
| 333 |
+
74 74 73 1
|
| 334 |
+
75 73 76 1
|
| 335 |
+
76 74 75 2
|
| 336 |
+
77 81 74 am
|
| 337 |
+
78 76 77 1
|
| 338 |
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79 77 78 1
|
| 339 |
+
80 77 79 1
|
| 340 |
+
81 80 82 2
|
| 341 |
+
82 83 80 1
|
| 342 |
+
83 80 89 am
|
| 343 |
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84 83 81 1
|
| 344 |
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85 84 83 1
|
| 345 |
+
86 83 88 1
|
| 346 |
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87 87 84 1
|
| 347 |
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88 85 86 1
|
| 348 |
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89 85 87 1
|
| 349 |
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90 89 90 1
|
| 350 |
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91 90 91 1
|
| 351 |
+
92 90 93 1
|
| 352 |
+
93 91 92 2
|
| 353 |
+
94 91 100 am
|
| 354 |
+
95 93 94 1
|
| 355 |
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96 94 95 ar
|
| 356 |
+
97 94 96 ar
|
| 357 |
+
98 95 97 ar
|
| 358 |
+
99 96 98 ar
|
| 359 |
+
100 97 99 ar
|
| 360 |
+
101 98 99 ar
|
| 361 |
+
102 100 101 1
|
| 362 |
+
103 101 102 1
|
| 363 |
+
104 101 104 1
|
| 364 |
+
105 102 103 2
|
| 365 |
+
106 102 109 am
|
| 366 |
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107 104 105 1
|
| 367 |
+
108 105 106 1
|
| 368 |
+
109 106 107 2
|
| 369 |
+
110 106 108 am
|
| 370 |
+
111 109 110 1
|
| 371 |
+
112 110 111 1
|
| 372 |
+
113 110 113 1
|
| 373 |
+
114 111 112 2
|
| 374 |
+
115 113 114 1
|
| 375 |
+
116 114 115 1
|
| 376 |
+
117 115 116 1
|
| 377 |
+
118 116 117 ar
|
| 378 |
+
119 117 118 ar
|
| 379 |
+
120 117 119 ar
|
| 380 |
+
121 1 120 1
|
| 381 |
+
122 1 121 1
|
| 382 |
+
123 1 122 1
|
| 383 |
+
124 2 123 1
|
| 384 |
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125 5 124 1
|
| 385 |
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126 5 125 1
|
| 386 |
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127 5 126 1
|
| 387 |
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128 6 127 1
|
| 388 |
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129 7 128 1
|
| 389 |
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130 10 129 1
|
| 390 |
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131 10 130 1
|
| 391 |
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132 11 131 1
|
| 392 |
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133 11 132 1
|
| 393 |
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134 12 133 1
|
| 394 |
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135 12 134 1
|
| 395 |
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136 13 135 1
|
| 396 |
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137 15 136 1
|
| 397 |
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138 15 137 1
|
| 398 |
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139 16 138 1
|
| 399 |
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140 16 139 1
|
| 400 |
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141 17 140 1
|
| 401 |
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142 18 141 1
|
| 402 |
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143 21 142 1
|
| 403 |
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144 21 143 1
|
| 404 |
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145 23 144 1
|
| 405 |
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146 24 145 1
|
| 406 |
+
147 25 146 1
|
| 407 |
+
148 26 147 1
|
| 408 |
+
149 28 148 1
|
| 409 |
+
150 29 149 1
|
| 410 |
+
151 30 150 1
|
| 411 |
+
152 33 151 1
|
| 412 |
+
153 33 152 1
|
| 413 |
+
154 34 153 1
|
| 414 |
+
155 35 154 1
|
| 415 |
+
156 36 155 1
|
| 416 |
+
157 39 156 1
|
| 417 |
+
158 39 157 1
|
| 418 |
+
159 40 158 1
|
| 419 |
+
160 40 159 1
|
| 420 |
+
161 41 160 1
|
| 421 |
+
162 41 161 1
|
| 422 |
+
163 42 162 1
|
| 423 |
+
164 44 163 1
|
| 424 |
+
165 44 164 1
|
| 425 |
+
166 45 165 1
|
| 426 |
+
167 45 166 1
|
| 427 |
+
168 46 167 1
|
| 428 |
+
169 47 168 1
|
| 429 |
+
170 50 169 1
|
| 430 |
+
171 50 170 1
|
| 431 |
+
172 51 171 1
|
| 432 |
+
173 51 172 1
|
| 433 |
+
174 55 173 1
|
| 434 |
+
175 56 174 1
|
| 435 |
+
176 59 175 1
|
| 436 |
+
177 59 176 1
|
| 437 |
+
178 60 177 1
|
| 438 |
+
179 60 178 1
|
| 439 |
+
180 63 179 1
|
| 440 |
+
181 63 180 1
|
| 441 |
+
182 64 181 1
|
| 442 |
+
183 65 182 1
|
| 443 |
+
184 68 183 1
|
| 444 |
+
185 68 184 1
|
| 445 |
+
186 69 185 1
|
| 446 |
+
187 70 186 1
|
| 447 |
+
188 70 187 1
|
| 448 |
+
189 70 188 1
|
| 449 |
+
190 71 189 1
|
| 450 |
+
191 71 190 1
|
| 451 |
+
192 71 191 1
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@<TRIPOS>SUBSTRUCTURE
|
| 508 |
+
1 LYS 1
|
| 509 |
+
|
5zk5/5zk5_ligand.sdf
ADDED
|
@@ -0,0 +1,495 @@
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|
| 1 |
+
5zk5_ligand
|
| 2 |
+
-I-interpret-
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| 3 |
+
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| 4 |
+
244245 0 0 0 0 0 0 0 0999 V2000
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+
51170 1 0 0 0
|
| 420 |
+
53171 1 0 0 0
|
| 421 |
+
55172 1 0 0 0
|
| 422 |
+
56173 1 0 0 0
|
| 423 |
+
59174 1 0 0 0
|
| 424 |
+
59175 1 0 0 0
|
| 425 |
+
60176 1 0 0 0
|
| 426 |
+
60177 1 0 0 0
|
| 427 |
+
63178 1 0 0 0
|
| 428 |
+
63179 1 0 0 0
|
| 429 |
+
64180 1 0 0 0
|
| 430 |
+
65181 1 0 0 0
|
| 431 |
+
68182 1 0 0 0
|
| 432 |
+
68183 1 0 0 0
|
| 433 |
+
69184 1 0 0 0
|
| 434 |
+
70185 1 0 0 0
|
| 435 |
+
70186 1 0 0 0
|
| 436 |
+
70187 1 0 0 0
|
| 437 |
+
71188 1 0 0 0
|
| 438 |
+
71189 1 0 0 0
|
| 439 |
+
71190 1 0 0 0
|
| 440 |
+
72191 1 0 0 0
|
| 441 |
+
73192 1 0 0 0
|
| 442 |
+
76193 1 0 0 0
|
| 443 |
+
76194 1 0 0 0
|
| 444 |
+
77195 1 0 0 0
|
| 445 |
+
78196 1 0 0 0
|
| 446 |
+
78197 1 0 0 0
|
| 447 |
+
78198 1 0 0 0
|
| 448 |
+
79199 1 0 0 0
|
| 449 |
+
79200 1 0 0 0
|
| 450 |
+
79201 1 0 0 0
|
| 451 |
+
81202 1 0 0 0
|
| 452 |
+
84203 1 0 0 0
|
| 453 |
+
84204 1 0 0 0
|
| 454 |
+
85205 1 0 0 0
|
| 455 |
+
85206 1 0 0 0
|
| 456 |
+
86207 1 0 0 0
|
| 457 |
+
86208 1 0 0 0
|
| 458 |
+
86209 1 0 0 0
|
| 459 |
+
87210 1 0 0 0
|
| 460 |
+
87211 1 0 0 0
|
| 461 |
+
88212 1 0 0 0
|
| 462 |
+
88213 1 0 0 0
|
| 463 |
+
88214 1 0 0 0
|
| 464 |
+
89215 1 0 0 0
|
| 465 |
+
90216 1 0 0 0
|
| 466 |
+
93217 1 0 0 0
|
| 467 |
+
93218 1 0 0 0
|
| 468 |
+
95219 1 0 0 0
|
| 469 |
+
96220 1 0 0 0
|
| 470 |
+
97221 1 0 0 0
|
| 471 |
+
98222 1 0 0 0
|
| 472 |
+
99223 1 0 0 0
|
| 473 |
+
100224 1 0 0 0
|
| 474 |
+
101225 1 0 0 0
|
| 475 |
+
104226 1 0 0 0
|
| 476 |
+
104227 1 0 0 0
|
| 477 |
+
105228 1 0 0 0
|
| 478 |
+
105229 1 0 0 0
|
| 479 |
+
108230 1 0 0 0
|
| 480 |
+
108231 1 0 0 0
|
| 481 |
+
109232 1 0 0 0
|
| 482 |
+
110233 1 0 0 0
|
| 483 |
+
111234 1 0 0 0
|
| 484 |
+
113235 1 0 0 0
|
| 485 |
+
113236 1 0 0 0
|
| 486 |
+
114237 1 0 0 0
|
| 487 |
+
114238 1 0 0 0
|
| 488 |
+
115239 1 0 0 0
|
| 489 |
+
115240 1 0 0 0
|
| 490 |
+
116241 1 0 0 0
|
| 491 |
+
118242 1 0 0 0
|
| 492 |
+
119243 1 0 0 0
|
| 493 |
+
119244 1 0 0 0
|
| 494 |
+
M END
|
| 495 |
+
$$$$
|
5zk5/5zk5_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zk5/5zk5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zk5/5zk5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zk5/5zk5_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,349 @@
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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 |
+
COMPND 5zk5_ligand
|
| 2 |
+
HETATM 1 N1 UNL 1 -16.365 4.174 0.447 1.00 0.00 N1+
|
| 3 |
+
HETATM 2 C1 UNL 1 -15.607 4.231 1.680 1.00 0.00 C
|
| 4 |
+
HETATM 3 C2 UNL 1 -14.963 2.955 2.035 1.00 0.00 C
|
| 5 |
+
HETATM 4 O1 UNL 1 -14.296 2.931 3.107 1.00 0.00 O
|
| 6 |
+
HETATM 5 C3 UNL 1 -16.399 4.770 2.823 1.00 0.00 C
|
| 7 |
+
HETATM 6 N2 UNL 1 -15.020 1.763 1.292 1.00 0.00 N
|
| 8 |
+
HETATM 7 C4 UNL 1 -14.370 0.527 1.660 1.00 0.00 C
|
| 9 |
+
HETATM 8 C5 UNL 1 -13.377 0.174 0.625 1.00 0.00 C
|
| 10 |
+
HETATM 9 O2 UNL 1 -13.235 0.952 -0.350 1.00 0.00 O
|
| 11 |
+
HETATM 10 C6 UNL 1 -15.389 -0.578 1.890 1.00 0.00 C
|
| 12 |
+
HETATM 11 C7 UNL 1 -16.306 -0.192 2.994 1.00 0.00 C
|
| 13 |
+
HETATM 12 C8 UNL 1 -17.298 -1.264 3.305 1.00 0.00 C
|
| 14 |
+
HETATM 13 N3 UNL 1 -18.183 -1.674 2.277 1.00 0.00 N
|
| 15 |
+
HETATM 14 C9 UNL 1 -17.792 -2.413 1.142 1.00 0.00 C
|
| 16 |
+
HETATM 15 N4 UNL 1 -18.367 -2.270 -0.129 1.00 0.00 N
|
| 17 |
+
HETATM 16 N5 UNL 1 -16.851 -3.294 1.288 1.00 0.00 N
|
| 18 |
+
HETATM 17 N6 UNL 1 -12.559 -1.009 0.673 1.00 0.00 N
|
| 19 |
+
HETATM 18 C10 UNL 1 -11.596 -1.388 -0.300 1.00 0.00 C
|
| 20 |
+
HETATM 19 C11 UNL 1 -10.205 -1.089 -0.056 1.00 0.00 C
|
| 21 |
+
HETATM 20 O3 UNL 1 -9.381 -1.369 -0.989 1.00 0.00 O
|
| 22 |
+
HETATM 21 C12 UNL 1 -12.004 -1.220 -1.756 1.00 0.00 C
|
| 23 |
+
HETATM 22 C13 UNL 1 -13.173 -2.097 -2.036 1.00 0.00 C
|
| 24 |
+
HETATM 23 C14 UNL 1 -14.481 -1.704 -2.012 1.00 0.00 C
|
| 25 |
+
HETATM 24 C15 UNL 1 -12.946 -3.449 -2.340 1.00 0.00 C
|
| 26 |
+
HETATM 25 C16 UNL 1 -15.559 -2.544 -2.263 1.00 0.00 C
|
| 27 |
+
HETATM 26 C17 UNL 1 -13.994 -4.297 -2.592 1.00 0.00 C
|
| 28 |
+
HETATM 27 C18 UNL 1 -15.295 -3.856 -2.555 1.00 0.00 C
|
| 29 |
+
HETATM 28 O4 UNL 1 -16.356 -4.738 -2.812 1.00 0.00 O
|
| 30 |
+
HETATM 29 N7 UNL 1 -9.605 -0.517 1.100 1.00 0.00 N
|
| 31 |
+
HETATM 30 C19 UNL 1 -8.185 -0.276 1.173 1.00 0.00 C
|
| 32 |
+
HETATM 31 C20 UNL 1 -7.832 0.607 0.002 1.00 0.00 C
|
| 33 |
+
HETATM 32 O5 UNL 1 -8.794 1.132 -0.576 1.00 0.00 O
|
| 34 |
+
HETATM 33 C21 UNL 1 -7.330 -1.466 1.315 1.00 0.00 C
|
| 35 |
+
HETATM 34 O6 UNL 1 -7.686 -2.127 2.490 1.00 0.00 O
|
| 36 |
+
HETATM 35 N8 UNL 1 -6.513 0.823 -0.414 1.00 0.00 N
|
| 37 |
+
HETATM 36 C22 UNL 1 -6.004 1.577 -1.486 1.00 0.00 C
|
| 38 |
+
HETATM 37 C23 UNL 1 -4.681 2.180 -1.343 1.00 0.00 C
|
| 39 |
+
HETATM 38 O7 UNL 1 -4.229 2.808 -2.355 1.00 0.00 O
|
| 40 |
+
HETATM 39 C24 UNL 1 -6.981 2.409 -2.307 1.00 0.00 C
|
| 41 |
+
HETATM 40 C25 UNL 1 -7.936 1.634 -3.126 1.00 0.00 C
|
| 42 |
+
HETATM 41 C26 UNL 1 -8.964 2.446 -3.875 1.00 0.00 C
|
| 43 |
+
HETATM 42 N9 UNL 1 -9.810 3.243 -3.030 1.00 0.00 N
|
| 44 |
+
HETATM 43 C27 UNL 1 -9.350 4.390 -2.334 1.00 0.00 C
|
| 45 |
+
HETATM 44 N10 UNL 1 -8.576 5.187 -3.006 1.00 0.00 N
|
| 46 |
+
HETATM 45 N11 UNL 1 -9.706 4.664 -0.985 1.00 0.00 N
|
| 47 |
+
HETATM 46 N12 UNL 1 -3.840 2.149 -0.219 1.00 0.00 N
|
| 48 |
+
HETATM 47 C28 UNL 1 -2.506 2.813 -0.263 1.00 0.00 C
|
| 49 |
+
HETATM 48 C29 UNL 1 -1.513 1.748 -0.011 1.00 0.00 C
|
| 50 |
+
HETATM 49 O8 UNL 1 -0.313 2.023 -0.335 1.00 0.00 O
|
| 51 |
+
HETATM 50 C30 UNL 1 -2.572 3.829 0.815 1.00 0.00 C
|
| 52 |
+
HETATM 51 C31 UNL 1 -1.495 4.762 1.113 1.00 0.00 C
|
| 53 |
+
HETATM 52 C32 UNL 1 -0.192 4.347 1.567 1.00 0.00 C
|
| 54 |
+
HETATM 53 O9 UNL 1 -0.032 3.862 2.873 1.00 0.00 O
|
| 55 |
+
HETATM 54 O10 UNL 1 0.822 4.400 0.845 1.00 0.00 O
|
| 56 |
+
HETATM 55 N13 UNL 1 -1.841 0.490 0.554 1.00 0.00 N
|
| 57 |
+
HETATM 56 C33 UNL 1 -0.911 -0.557 0.823 1.00 0.00 C
|
| 58 |
+
HETATM 57 C34 UNL 1 0.352 -0.002 1.361 1.00 0.00 C
|
| 59 |
+
HETATM 58 O11 UNL 1 0.520 1.176 1.653 1.00 0.00 O
|
| 60 |
+
HETATM 59 C35 UNL 1 -0.727 -1.567 -0.257 1.00 0.00 C
|
| 61 |
+
HETATM 60 C36 UNL 1 -1.976 -2.288 -0.588 1.00 0.00 C
|
| 62 |
+
HETATM 61 C37 UNL 1 -3.086 -1.529 -1.150 1.00 0.00 C
|
| 63 |
+
HETATM 62 O12 UNL 1 -2.925 -0.474 -1.778 1.00 0.00 O
|
| 64 |
+
HETATM 63 N14 UNL 1 -4.445 -2.007 -0.985 1.00 0.00 N
|
| 65 |
+
HETATM 64 N15 UNL 1 1.481 -0.870 1.565 1.00 0.00 N
|
| 66 |
+
HETATM 65 C38 UNL 1 2.722 -0.352 2.046 1.00 0.00 C
|
| 67 |
+
HETATM 66 C39 UNL 1 3.742 -0.470 0.933 1.00 0.00 C
|
| 68 |
+
HETATM 67 O13 UNL 1 4.845 0.064 1.094 1.00 0.00 O
|
| 69 |
+
HETATM 68 C40 UNL 1 3.156 -0.927 3.320 1.00 0.00 C
|
| 70 |
+
HETATM 69 C41 UNL 1 3.396 -2.387 3.418 1.00 0.00 C
|
| 71 |
+
HETATM 70 C42 UNL 1 3.873 -2.618 4.880 1.00 0.00 C
|
| 72 |
+
HETATM 71 C43 UNL 1 2.197 -3.269 3.267 1.00 0.00 C
|
| 73 |
+
HETATM 72 N16 UNL 1 3.450 -1.159 -0.242 1.00 0.00 N
|
| 74 |
+
HETATM 73 C44 UNL 1 4.202 -1.408 -1.395 1.00 0.00 C
|
| 75 |
+
HETATM 74 C45 UNL 1 5.626 -1.549 -1.444 1.00 0.00 C
|
| 76 |
+
HETATM 75 O14 UNL 1 6.163 -1.553 -2.630 1.00 0.00 O
|
| 77 |
+
HETATM 76 C46 UNL 1 3.628 -0.535 -2.482 1.00 0.00 C
|
| 78 |
+
HETATM 77 C47 UNL 1 4.203 -0.597 -3.832 1.00 0.00 C
|
| 79 |
+
HETATM 78 C48 UNL 1 4.158 -1.955 -4.477 1.00 0.00 C
|
| 80 |
+
HETATM 79 C49 UNL 1 3.249 0.314 -4.698 1.00 0.00 C
|
| 81 |
+
HETATM 80 C50 UNL 1 8.785 -1.928 0.587 1.00 0.00 C
|
| 82 |
+
HETATM 81 N17 UNL 1 6.617 -1.697 -0.464 1.00 0.00 N
|
| 83 |
+
HETATM 82 O15 UNL 1 8.209 -1.722 1.663 1.00 0.00 O
|
| 84 |
+
HETATM 83 C51 UNL 1 8.040 -1.828 -0.718 1.00 0.00 C
|
| 85 |
+
HETATM 84 C52 UNL 1 8.641 -0.907 -1.678 1.00 0.00 C
|
| 86 |
+
HETATM 85 C53 UNL 1 7.492 1.267 -1.095 1.00 0.00 C
|
| 87 |
+
HETATM 86 C54 UNL 1 7.850 2.720 -0.817 1.00 0.00 C
|
| 88 |
+
HETATM 87 C55 UNL 1 8.768 0.534 -1.366 1.00 0.00 C
|
| 89 |
+
HETATM 88 C56 UNL 1 8.184 -3.238 -1.306 1.00 0.00 C
|
| 90 |
+
HETATM 89 N18 UNL 1 10.137 -2.265 0.525 1.00 0.00 N
|
| 91 |
+
HETATM 90 C57 UNL 1 10.970 -2.402 1.686 1.00 0.00 C
|
| 92 |
+
HETATM 91 C58 UNL 1 12.237 -1.691 1.438 1.00 0.00 C
|
| 93 |
+
HETATM 92 O16 UNL 1 13.206 -1.884 2.195 1.00 0.00 O
|
| 94 |
+
HETATM 93 C59 UNL 1 11.175 -3.862 2.020 1.00 0.00 C
|
| 95 |
+
HETATM 94 C60 UNL 1 11.801 -4.640 0.938 1.00 0.00 C
|
| 96 |
+
HETATM 95 C61 UNL 1 13.150 -4.842 0.770 1.00 0.00 C
|
| 97 |
+
HETATM 96 C62 UNL 1 10.944 -5.230 -0.000 1.00 0.00 C
|
| 98 |
+
HETATM 97 C63 UNL 1 13.656 -5.587 -0.267 1.00 0.00 C
|
| 99 |
+
HETATM 98 C64 UNL 1 11.416 -5.973 -1.040 1.00 0.00 C
|
| 100 |
+
HETATM 99 C65 UNL 1 12.790 -6.151 -1.171 1.00 0.00 C
|
| 101 |
+
HETATM 100 N19 UNL 1 12.346 -0.799 0.354 1.00 0.00 N
|
| 102 |
+
HETATM 101 C66 UNL 1 13.561 -0.109 0.038 1.00 0.00 C
|
| 103 |
+
HETATM 102 C67 UNL 1 13.960 0.787 1.120 1.00 0.00 C
|
| 104 |
+
HETATM 103 O17 UNL 1 13.222 1.013 2.091 1.00 0.00 O
|
| 105 |
+
HETATM 104 C68 UNL 1 13.657 0.343 -1.359 1.00 0.00 C
|
| 106 |
+
HETATM 105 C69 UNL 1 12.600 1.227 -1.890 1.00 0.00 C
|
| 107 |
+
HETATM 106 C70 UNL 1 12.401 2.493 -1.241 1.00 0.00 C
|
| 108 |
+
HETATM 107 O18 UNL 1 13.036 2.951 -0.301 1.00 0.00 O
|
| 109 |
+
HETATM 108 N20 UNL 1 11.331 3.361 -1.728 1.00 0.00 N
|
| 110 |
+
HETATM 109 N21 UNL 1 15.251 1.436 1.091 1.00 0.00 N
|
| 111 |
+
HETATM 110 C71 UNL 1 15.713 2.310 2.150 1.00 0.00 C
|
| 112 |
+
HETATM 111 C72 UNL 1 15.832 3.717 1.842 1.00 0.00 C
|
| 113 |
+
HETATM 112 O19 UNL 1 15.546 4.280 0.797 1.00 0.00 O
|
| 114 |
+
HETATM 113 C73 UNL 1 16.817 1.638 2.882 1.00 0.00 C
|
| 115 |
+
HETATM 114 C74 UNL 1 18.035 1.232 2.201 1.00 0.00 C
|
| 116 |
+
HETATM 115 C75 UNL 1 18.906 2.264 1.629 1.00 0.00 C
|
| 117 |
+
HETATM 116 N22 UNL 1 18.416 3.064 0.574 1.00 0.00 N
|
| 118 |
+
HETATM 117 C76 UNL 1 18.134 2.520 -0.720 1.00 0.00 C
|
| 119 |
+
HETATM 118 N23 UNL 1 18.664 1.402 -1.091 1.00 0.00 N
|
| 120 |
+
HETATM 119 N24 UNL 1 17.271 3.251 -1.563 1.00 0.00 N
|
| 121 |
+
HETATM 120 H1 UNL 1 -17.217 3.590 0.517 1.00 0.00 H
|
| 122 |
+
HETATM 121 H2 UNL 1 -16.655 5.174 0.240 1.00 0.00 H
|
| 123 |
+
HETATM 122 H3 UNL 1 -15.744 3.910 -0.350 1.00 0.00 H
|
| 124 |
+
HETATM 123 H4 UNL 1 -14.779 4.966 1.486 1.00 0.00 H
|
| 125 |
+
HETATM 124 H5 UNL 1 -17.292 4.159 2.991 1.00 0.00 H
|
| 126 |
+
HETATM 125 H6 UNL 1 -15.712 4.758 3.719 1.00 0.00 H
|
| 127 |
+
HETATM 126 H7 UNL 1 -16.611 5.835 2.642 1.00 0.00 H
|
| 128 |
+
HETATM 127 H8 UNL 1 -15.575 1.786 0.414 1.00 0.00 H
|
| 129 |
+
HETATM 128 H9 UNL 1 -13.874 0.707 2.650 1.00 0.00 H
|
| 130 |
+
HETATM 129 H10 UNL 1 -16.007 -0.720 0.973 1.00 0.00 H
|
| 131 |
+
HETATM 130 H11 UNL 1 -14.839 -1.492 2.156 1.00 0.00 H
|
| 132 |
+
HETATM 131 H12 UNL 1 -15.744 0.010 3.946 1.00 0.00 H
|
| 133 |
+
HETATM 132 H13 UNL 1 -16.861 0.726 2.679 1.00 0.00 H
|
| 134 |
+
HETATM 133 H14 UNL 1 -17.942 -0.934 4.174 1.00 0.00 H
|
| 135 |
+
HETATM 134 H15 UNL 1 -16.749 -2.160 3.753 1.00 0.00 H
|
| 136 |
+
HETATM 135 H16 UNL 1 -19.220 -1.429 2.317 1.00 0.00 H
|
| 137 |
+
HETATM 136 H17 UNL 1 -18.817 -1.382 -0.404 1.00 0.00 H
|
| 138 |
+
HETATM 137 H18 UNL 1 -18.342 -3.056 -0.801 1.00 0.00 H
|
| 139 |
+
HETATM 138 H19 UNL 1 -16.495 -3.888 0.517 1.00 0.00 H
|
| 140 |
+
HETATM 139 H20 UNL 1 -12.763 -1.592 1.550 1.00 0.00 H
|
| 141 |
+
HETATM 140 H21 UNL 1 -11.641 -2.568 -0.246 1.00 0.00 H
|
| 142 |
+
HETATM 141 H22 UNL 1 -11.156 -1.650 -2.357 1.00 0.00 H
|
| 143 |
+
HETATM 142 H23 UNL 1 -12.253 -0.203 -2.047 1.00 0.00 H
|
| 144 |
+
HETATM 143 H24 UNL 1 -14.708 -0.674 -1.798 1.00 0.00 H
|
| 145 |
+
HETATM 144 H25 UNL 1 -11.896 -3.768 -2.358 1.00 0.00 H
|
| 146 |
+
HETATM 145 H26 UNL 1 -16.552 -2.131 -2.219 1.00 0.00 H
|
| 147 |
+
HETATM 146 H27 UNL 1 -13.809 -5.349 -2.829 1.00 0.00 H
|
| 148 |
+
HETATM 147 H28 UNL 1 -17.091 -4.439 -3.440 1.00 0.00 H
|
| 149 |
+
HETATM 148 H29 UNL 1 -10.201 -0.273 1.894 1.00 0.00 H
|
| 150 |
+
HETATM 149 H30 UNL 1 -8.014 0.413 2.050 1.00 0.00 H
|
| 151 |
+
HETATM 150 H31 UNL 1 -7.303 -2.127 0.431 1.00 0.00 H
|
| 152 |
+
HETATM 151 H32 UNL 1 -6.279 -1.132 1.480 1.00 0.00 H
|
| 153 |
+
HETATM 152 H33 UNL 1 -8.541 -2.611 2.370 1.00 0.00 H
|
| 154 |
+
HETATM 153 H34 UNL 1 -5.751 0.322 0.200 1.00 0.00 H
|
| 155 |
+
HETATM 154 H35 UNL 1 -5.809 0.729 -2.321 1.00 0.00 H
|
| 156 |
+
HETATM 155 H36 UNL 1 -6.397 3.069 -2.991 1.00 0.00 H
|
| 157 |
+
HETATM 156 H37 UNL 1 -7.472 3.112 -1.584 1.00 0.00 H
|
| 158 |
+
HETATM 157 H38 UNL 1 -7.274 1.228 -4.055 1.00 0.00 H
|
| 159 |
+
HETATM 158 H39 UNL 1 -8.317 0.674 -2.790 1.00 0.00 H
|
| 160 |
+
HETATM 159 H40 UNL 1 -9.652 1.737 -4.433 1.00 0.00 H
|
| 161 |
+
HETATM 160 H41 UNL 1 -8.458 3.074 -4.657 1.00 0.00 H
|
| 162 |
+
HETATM 161 H42 UNL 1 -10.839 2.990 -2.884 1.00 0.00 H
|
| 163 |
+
HETATM 162 H43 UNL 1 -8.220 6.044 -2.517 1.00 0.00 H
|
| 164 |
+
HETATM 163 H44 UNL 1 -9.805 3.974 -0.234 1.00 0.00 H
|
| 165 |
+
HETATM 164 H45 UNL 1 -9.880 5.680 -0.752 1.00 0.00 H
|
| 166 |
+
HETATM 165 H46 UNL 1 -4.142 1.699 0.623 1.00 0.00 H
|
| 167 |
+
HETATM 166 H47 UNL 1 -2.369 3.275 -1.266 1.00 0.00 H
|
| 168 |
+
HETATM 167 H48 UNL 1 -2.849 3.310 1.811 1.00 0.00 H
|
| 169 |
+
HETATM 168 H49 UNL 1 -3.539 4.456 0.678 1.00 0.00 H
|
| 170 |
+
HETATM 169 H50 UNL 1 -1.909 5.539 1.862 1.00 0.00 H
|
| 171 |
+
HETATM 170 H51 UNL 1 -1.393 5.464 0.190 1.00 0.00 H
|
| 172 |
+
HETATM 171 H52 UNL 1 0.871 3.473 3.104 1.00 0.00 H
|
| 173 |
+
HETATM 172 H53 UNL 1 -2.840 0.307 0.801 1.00 0.00 H
|
| 174 |
+
HETATM 173 H54 UNL 1 -1.374 -1.179 1.698 1.00 0.00 H
|
| 175 |
+
HETATM 174 H55 UNL 1 -0.345 -1.108 -1.203 1.00 0.00 H
|
| 176 |
+
HETATM 175 H56 UNL 1 0.013 -2.332 0.067 1.00 0.00 H
|
| 177 |
+
HETATM 176 H57 UNL 1 -1.692 -3.064 -1.377 1.00 0.00 H
|
| 178 |
+
HETATM 177 H58 UNL 1 -2.317 -2.959 0.265 1.00 0.00 H
|
| 179 |
+
HETATM 178 H59 UNL 1 -4.657 -2.819 -0.358 1.00 0.00 H
|
| 180 |
+
HETATM 179 H60 UNL 1 -5.221 -1.557 -1.476 1.00 0.00 H
|
| 181 |
+
HETATM 180 H61 UNL 1 1.353 -1.870 1.358 1.00 0.00 H
|
| 182 |
+
HETATM 181 H62 UNL 1 2.642 0.770 2.191 1.00 0.00 H
|
| 183 |
+
HETATM 182 H63 UNL 1 4.078 -0.428 3.737 1.00 0.00 H
|
| 184 |
+
HETATM 183 H64 UNL 1 2.382 -0.685 4.124 1.00 0.00 H
|
| 185 |
+
HETATM 184 H65 UNL 1 4.250 -2.695 2.802 1.00 0.00 H
|
| 186 |
+
HETATM 185 H66 UNL 1 4.017 -3.705 5.021 1.00 0.00 H
|
| 187 |
+
HETATM 186 H67 UNL 1 4.805 -2.065 5.057 1.00 0.00 H
|
| 188 |
+
HETATM 187 H68 UNL 1 3.103 -2.273 5.590 1.00 0.00 H
|
| 189 |
+
HETATM 188 H69 UNL 1 2.275 -4.120 4.023 1.00 0.00 H
|
| 190 |
+
HETATM 189 H70 UNL 1 1.273 -2.762 3.527 1.00 0.00 H
|
| 191 |
+
HETATM 190 H71 UNL 1 2.188 -3.822 2.297 1.00 0.00 H
|
| 192 |
+
HETATM 191 H72 UNL 1 2.431 -1.577 -0.279 1.00 0.00 H
|
| 193 |
+
HETATM 192 H73 UNL 1 3.771 -2.481 -1.733 1.00 0.00 H
|
| 194 |
+
HETATM 193 H74 UNL 1 3.664 0.556 -2.142 1.00 0.00 H
|
| 195 |
+
HETATM 194 H75 UNL 1 2.517 -0.704 -2.574 1.00 0.00 H
|
| 196 |
+
HETATM 195 H76 UNL 1 5.199 -0.165 -3.919 1.00 0.00 H
|
| 197 |
+
HETATM 196 H77 UNL 1 4.061 -2.797 -3.754 1.00 0.00 H
|
| 198 |
+
HETATM 197 H78 UNL 1 3.196 -2.010 -5.065 1.00 0.00 H
|
| 199 |
+
HETATM 198 H79 UNL 1 4.952 -2.098 -5.226 1.00 0.00 H
|
| 200 |
+
HETATM 199 H80 UNL 1 3.737 0.477 -5.655 1.00 0.00 H
|
| 201 |
+
HETATM 200 H81 UNL 1 2.284 -0.204 -4.745 1.00 0.00 H
|
| 202 |
+
HETATM 201 H82 UNL 1 3.092 1.269 -4.160 1.00 0.00 H
|
| 203 |
+
HETATM 202 H83 UNL 1 6.322 -1.759 0.523 1.00 0.00 H
|
| 204 |
+
HETATM 203 H84 UNL 1 8.312 -1.124 -2.708 1.00 0.00 H
|
| 205 |
+
HETATM 204 H85 UNL 1 9.748 -1.241 -1.757 1.00 0.00 H
|
| 206 |
+
HETATM 205 H86 UNL 1 7.082 0.909 -0.116 1.00 0.00 H
|
| 207 |
+
HETATM 206 H87 UNL 1 6.770 1.269 -1.904 1.00 0.00 H
|
| 208 |
+
HETATM 207 H88 UNL 1 8.060 3.195 -1.812 1.00 0.00 H
|
| 209 |
+
HETATM 208 H89 UNL 1 6.953 3.250 -0.426 1.00 0.00 H
|
| 210 |
+
HETATM 209 H90 UNL 1 8.741 2.831 -0.209 1.00 0.00 H
|
| 211 |
+
HETATM 210 H91 UNL 1 9.475 0.791 -0.553 1.00 0.00 H
|
| 212 |
+
HETATM 211 H92 UNL 1 9.208 1.019 -2.290 1.00 0.00 H
|
| 213 |
+
HETATM 212 H93 UNL 1 7.641 -3.265 -2.259 1.00 0.00 H
|
| 214 |
+
HETATM 213 H94 UNL 1 7.763 -3.964 -0.565 1.00 0.00 H
|
| 215 |
+
HETATM 214 H95 UNL 1 9.242 -3.458 -1.541 1.00 0.00 H
|
| 216 |
+
HETATM 215 H96 UNL 1 10.614 -2.442 -0.414 1.00 0.00 H
|
| 217 |
+
HETATM 216 H97 UNL 1 10.434 -1.967 2.587 1.00 0.00 H
|
| 218 |
+
HETATM 217 H98 UNL 1 11.766 -3.912 2.963 1.00 0.00 H
|
| 219 |
+
HETATM 218 H99 UNL 1 10.174 -4.287 2.239 1.00 0.00 H
|
| 220 |
+
HETATM 219 HA0 UNL 1 13.823 -4.403 1.491 1.00 0.00 H
|
| 221 |
+
HETATM 220 HA1 UNL 1 9.855 -5.090 0.117 1.00 0.00 H
|
| 222 |
+
HETATM 221 HA2 UNL 1 14.706 -5.743 -0.391 1.00 0.00 H
|
| 223 |
+
HETATM 222 HA3 UNL 1 10.751 -6.420 -1.753 1.00 0.00 H
|
| 224 |
+
HETATM 223 HA4 UNL 1 13.122 -6.749 -2.019 1.00 0.00 H
|
| 225 |
+
HETATM 224 HA5 UNL 1 11.512 -0.627 -0.244 1.00 0.00 H
|
| 226 |
+
HETATM 225 HA6 UNL 1 14.392 -0.948 0.130 1.00 0.00 H
|
| 227 |
+
HETATM 226 HA7 UNL 1 13.619 -0.602 -2.000 1.00 0.00 H
|
| 228 |
+
HETATM 227 HA8 UNL 1 14.649 0.776 -1.625 1.00 0.00 H
|
| 229 |
+
HETATM 228 HA9 UNL 1 11.634 0.661 -2.064 1.00 0.00 H
|
| 230 |
+
HETATM 229 HB0 UNL 1 12.910 1.461 -2.966 1.00 0.00 H
|
| 231 |
+
HETATM 230 HB1 UNL 1 10.565 2.955 -2.281 1.00 0.00 H
|
| 232 |
+
HETATM 231 HB2 UNL 1 11.305 4.371 -1.542 1.00 0.00 H
|
| 233 |
+
HETATM 232 HB3 UNL 1 15.811 1.212 0.242 1.00 0.00 H
|
| 234 |
+
HETATM 233 HB4 UNL 1 14.840 2.303 2.957 1.00 0.00 H
|
| 235 |
+
HETATM 234 HB5 UNL 1 16.220 4.376 2.620 1.00 0.00 H
|
| 236 |
+
HETATM 235 HB6 UNL 1 16.329 0.678 3.311 1.00 0.00 H
|
| 237 |
+
HETATM 236 HB7 UNL 1 17.040 2.191 3.856 1.00 0.00 H
|
| 238 |
+
HETATM 237 HB8 UNL 1 18.655 0.551 2.909 1.00 0.00 H
|
| 239 |
+
HETATM 238 HB9 UNL 1 17.744 0.487 1.374 1.00 0.00 H
|
| 240 |
+
HETATM 239 HC0 UNL 1 19.263 2.969 2.465 1.00 0.00 H
|
| 241 |
+
HETATM 240 HC1 UNL 1 19.883 1.736 1.315 1.00 0.00 H
|
| 242 |
+
HETATM 241 HC2 UNL 1 18.268 4.118 0.688 1.00 0.00 H
|
| 243 |
+
HETATM 242 HC3 UNL 1 19.297 0.915 -0.425 1.00 0.00 H
|
| 244 |
+
HETATM 243 HC4 UNL 1 16.276 2.948 -1.740 1.00 0.00 H
|
| 245 |
+
HETATM 244 HC5 UNL 1 17.645 4.118 -2.019 1.00 0.00 H
|
| 246 |
+
CONECT 1 2 120 121 122
|
| 247 |
+
CONECT 2 3 5 123
|
| 248 |
+
CONECT 3 4 4 6
|
| 249 |
+
CONECT 5 124 125 126
|
| 250 |
+
CONECT 6 7 127
|
| 251 |
+
CONECT 7 8 10 128
|
| 252 |
+
CONECT 8 9 9 17
|
| 253 |
+
CONECT 10 11 129 130
|
| 254 |
+
CONECT 11 12 131 132
|
| 255 |
+
CONECT 12 13 133 134
|
| 256 |
+
CONECT 13 14 135
|
| 257 |
+
CONECT 14 15 16 16
|
| 258 |
+
CONECT 15 136 137
|
| 259 |
+
CONECT 16 138
|
| 260 |
+
CONECT 17 18 139
|
| 261 |
+
CONECT 18 19 21 140
|
| 262 |
+
CONECT 19 20 20 29
|
| 263 |
+
CONECT 21 22 141 142
|
| 264 |
+
CONECT 22 23 23 24
|
| 265 |
+
CONECT 23 25 143
|
| 266 |
+
CONECT 24 26 26 144
|
| 267 |
+
CONECT 25 27 27 145
|
| 268 |
+
CONECT 26 27 146
|
| 269 |
+
CONECT 27 28
|
| 270 |
+
CONECT 28 147
|
| 271 |
+
CONECT 29 30 148
|
| 272 |
+
CONECT 30 31 33 149
|
| 273 |
+
CONECT 31 32 32 35
|
| 274 |
+
CONECT 33 34 150 151
|
| 275 |
+
CONECT 34 152
|
| 276 |
+
CONECT 35 36 153
|
| 277 |
+
CONECT 36 37 39 154
|
| 278 |
+
CONECT 37 38 38 46
|
| 279 |
+
CONECT 39 40 155 156
|
| 280 |
+
CONECT 40 41 157 158
|
| 281 |
+
CONECT 41 42 159 160
|
| 282 |
+
CONECT 42 43 161
|
| 283 |
+
CONECT 43 44 44 45
|
| 284 |
+
CONECT 44 162
|
| 285 |
+
CONECT 45 163 164
|
| 286 |
+
CONECT 46 47 165
|
| 287 |
+
CONECT 47 48 50 166
|
| 288 |
+
CONECT 48 49 49 55
|
| 289 |
+
CONECT 50 51 167 168
|
| 290 |
+
CONECT 51 52 169 170
|
| 291 |
+
CONECT 52 53 54 54
|
| 292 |
+
CONECT 53 171
|
| 293 |
+
CONECT 55 56 172
|
| 294 |
+
CONECT 56 57 59 173
|
| 295 |
+
CONECT 57 58 58 64
|
| 296 |
+
CONECT 59 60 174 175
|
| 297 |
+
CONECT 60 61 176 177
|
| 298 |
+
CONECT 61 62 62 63
|
| 299 |
+
CONECT 63 178 179
|
| 300 |
+
CONECT 64 65 180
|
| 301 |
+
CONECT 65 66 68 181
|
| 302 |
+
CONECT 66 67 67 72
|
| 303 |
+
CONECT 68 69 182 183
|
| 304 |
+
CONECT 69 70 71 184
|
| 305 |
+
CONECT 70 185 186 187
|
| 306 |
+
CONECT 71 188 189 190
|
| 307 |
+
CONECT 72 73 191
|
| 308 |
+
CONECT 73 74 76 192
|
| 309 |
+
CONECT 74 75 75 81
|
| 310 |
+
CONECT 76 77 193 194
|
| 311 |
+
CONECT 77 78 79 195
|
| 312 |
+
CONECT 78 196 197 198
|
| 313 |
+
CONECT 79 199 200 201
|
| 314 |
+
CONECT 80 82 82 83 89
|
| 315 |
+
CONECT 81 83 202
|
| 316 |
+
CONECT 83 84 88
|
| 317 |
+
CONECT 84 87 203 204
|
| 318 |
+
CONECT 85 86 87 205 206
|
| 319 |
+
CONECT 86 207 208 209
|
| 320 |
+
CONECT 87 210 211
|
| 321 |
+
CONECT 88 212 213 214
|
| 322 |
+
CONECT 89 90 215
|
| 323 |
+
CONECT 90 91 93 216
|
| 324 |
+
CONECT 91 92 92 100
|
| 325 |
+
CONECT 93 94 217 218
|
| 326 |
+
CONECT 94 95 95 96
|
| 327 |
+
CONECT 95 97 219
|
| 328 |
+
CONECT 96 98 98 220
|
| 329 |
+
CONECT 97 99 99 221
|
| 330 |
+
CONECT 98 99 222
|
| 331 |
+
CONECT 99 223
|
| 332 |
+
CONECT 100 101 224
|
| 333 |
+
CONECT 101 102 104 225
|
| 334 |
+
CONECT 102 103 103 109
|
| 335 |
+
CONECT 104 105 226 227
|
| 336 |
+
CONECT 105 106 228 229
|
| 337 |
+
CONECT 106 107 107 108
|
| 338 |
+
CONECT 108 230 231
|
| 339 |
+
CONECT 109 110 232
|
| 340 |
+
CONECT 110 111 113 233
|
| 341 |
+
CONECT 111 112 112 234
|
| 342 |
+
CONECT 113 114 235 236
|
| 343 |
+
CONECT 114 115 237 238
|
| 344 |
+
CONECT 115 116 239 240
|
| 345 |
+
CONECT 116 117 241
|
| 346 |
+
CONECT 117 118 118 119
|
| 347 |
+
CONECT 118 242
|
| 348 |
+
CONECT 119 243 244
|
| 349 |
+
END
|
5zk7/5zk7_ligand.mol2
ADDED
|
@@ -0,0 +1,190 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:10:30 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zk7_ligand
|
| 7 |
+
87 87 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -17.3550 9.5870 12.7310 C.2 1 ACE 0.1751
|
| 14 |
+
2 O -18.1120 8.7820 13.2960 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 -17.3520 11.0430 13.2070 C.3 1 ACE 0.0258
|
| 16 |
+
4 N -16.5340 9.1770 11.7220 N.am 1 ACE -0.2658
|
| 17 |
+
5 CA -15.5590 9.9990 10.9340 C.3 1 ACE 0.1310
|
| 18 |
+
6 C -16.2840 10.8930 9.9280 C.2 1 ACE 0.2040
|
| 19 |
+
7 O -16.0940 12.1100 9.9390 O.2 1 ACE -0.3944
|
| 20 |
+
8 CB -14.5390 9.1000 10.2220 C.3 1 ACE -0.0092
|
| 21 |
+
9 CG -13.4730 9.8640 9.4460 C.3 1 ACE -0.0156
|
| 22 |
+
10 CD -12.3740 8.9490 8.9400 C.3 1 ACE 0.0627
|
| 23 |
+
11 NE -11.4520 8.5490 10.0010 N.pl3 1 ACE -0.2723
|
| 24 |
+
12 CZ -10.4010 7.7440 9.8360 C.cat 1 ACE 0.2882
|
| 25 |
+
13 NH1 -10.1100 7.2300 8.6370 N.pl3 1 ACE -0.2849
|
| 26 |
+
14 NH2 -9.6360 7.4460 10.8810 N.pl3 1 ACE -0.2849
|
| 27 |
+
15 N -17.1060 10.2840 9.0700 N.am 1 ACE -0.2621
|
| 28 |
+
16 CA -17.9060 11.0310 8.0850 C.3 1 ACE 0.1390
|
| 29 |
+
17 C -19.3990 10.8370 8.3220 C.2 1 ACE 0.2058
|
| 30 |
+
18 O -19.8550 9.7170 8.5600 O.2 1 ACE -0.3942
|
| 31 |
+
19 CB -17.5770 10.6150 6.6460 C.3 1 ACE 0.0163
|
| 32 |
+
20 CG -16.1030 10.6430 6.3320 C.ar 1 ACE -0.0493
|
| 33 |
+
21 CD1 -15.4160 11.8510 6.1850 C.ar 1 ACE -0.0685
|
| 34 |
+
22 CD2 -15.3840 9.4610 6.1980 C.ar 1 ACE -0.0685
|
| 35 |
+
23 CE1 -14.0470 11.8710 5.9050 C.ar 1 ACE -0.0398
|
| 36 |
+
24 CE2 -14.0240 9.4730 5.9230 C.ar 1 ACE -0.0398
|
| 37 |
+
25 CZ -13.3600 10.6760 5.7790 C.ar 1 ACE 0.0805
|
| 38 |
+
26 OH -12.0100 10.6700 5.5120 O.3 1 ACE -0.3376
|
| 39 |
+
27 N -20.1440 11.9340 8.2470 N.am 1 ACE -0.2614
|
| 40 |
+
28 CA -21.5920 11.8800 8.1390 C.3 1 ACE 0.1539
|
| 41 |
+
29 C -21.9760 11.3850 6.7450 C.2 1 ACE 0.2062
|
| 42 |
+
30 O -21.1400 11.3760 5.8200 O.2 1 ACE -0.3943
|
| 43 |
+
31 CB -22.1930 13.2690 8.3710 C.3 1 ACE 0.0843
|
| 44 |
+
32 OG -21.8000 14.1820 7.3510 O.3 1 ACE -0.3903
|
| 45 |
+
33 N -23.2430 10.9970 6.5930 N.am 1 ACE -0.2649
|
| 46 |
+
34 CA -23.7910 10.6350 5.2870 C.3 1 ACE 0.1129
|
| 47 |
+
35 C -23.5660 11.7580 4.2660 C.2 1 ACE 0.1245
|
| 48 |
+
36 O -23.1160 11.4710 3.1470 O.2 1 ACE -0.3725
|
| 49 |
+
37 CB -25.2910 10.3010 5.3800 C.3 1 ACE -0.0105
|
| 50 |
+
38 CG -25.8900 9.8590 4.0520 C.3 1 ACE -0.0155
|
| 51 |
+
39 CD -27.3990 9.6640 4.0790 C.3 1 ACE 0.0627
|
| 52 |
+
40 NE -27.7940 9.0580 2.8110 N.pl3 1 ACE -0.2723
|
| 53 |
+
41 CZ -27.9760 9.7160 1.6640 C.cat 1 ACE 0.2882
|
| 54 |
+
42 NH1 -28.3030 9.0390 0.5690 N.pl3 1 ACE -0.2849
|
| 55 |
+
43 NH2 -27.8520 11.0360 1.5870 N.pl3 1 ACE -0.2849
|
| 56 |
+
44 H1 -16.6330 11.6226 12.6094 H 1 ACE 0.0467
|
| 57 |
+
45 H2 -17.0625 11.0815 14.2675 H 1 ACE 0.0467
|
| 58 |
+
46 H3 -18.3582 11.4705 13.0858 H 1 ACE 0.0467
|
| 59 |
+
47 H4 -16.5892 8.2088 11.4778 H 1 ACE 0.1882
|
| 60 |
+
48 H5 -15.0133 10.6468 11.6358 H 1 ACE 0.0800
|
| 61 |
+
49 H6 -15.0814 8.4521 9.5177 H 1 ACE 0.0313
|
| 62 |
+
50 H7 -14.0372 8.4795 10.9791 H 1 ACE 0.0313
|
| 63 |
+
51 H8 -13.0277 10.6223 10.1067 H 1 ACE 0.0301
|
| 64 |
+
52 H9 -13.9466 10.3597 8.5858 H 1 ACE 0.0301
|
| 65 |
+
53 H10 -11.8067 9.4761 8.1588 H 1 ACE 0.0689
|
| 66 |
+
54 H11 -12.8344 8.0460 8.5127 H 1 ACE 0.0689
|
| 67 |
+
55 H12 -11.6268 8.9162 10.9473 H 1 ACE 0.2642
|
| 68 |
+
56 H13 -9.2949 6.6101 8.5265 H 1 ACE 0.2615
|
| 69 |
+
57 H14 -10.7009 7.4538 7.8235 H 1 ACE 0.2615
|
| 70 |
+
58 H15 -9.8545 7.8386 11.8078 H 1 ACE 0.2615
|
| 71 |
+
59 H16 -8.8246 6.8224 10.7641 H 1 ACE 0.2615
|
| 72 |
+
60 H17 -17.1809 9.2872 9.0972 H 1 ACE 0.1885
|
| 73 |
+
61 H18 -17.6705 12.0994 8.1994 H 1 ACE 0.0821
|
| 74 |
+
62 H19 -18.0920 11.3024 5.9588 H 1 ACE 0.0453
|
| 75 |
+
63 H20 -17.9471 9.5915 6.4866 H 1 ACE 0.0453
|
| 76 |
+
64 H21 -15.9531 12.7867 6.2897 H 1 ACE 0.0530
|
| 77 |
+
65 H22 -15.8954 8.5119 6.3105 H 1 ACE 0.0530
|
| 78 |
+
66 H23 -13.5272 12.8150 5.7874 H 1 ACE 0.0525
|
| 79 |
+
67 H24 -13.4829 8.5392 5.8212 H 1 ACE 0.0525
|
| 80 |
+
68 H25 -11.5509 10.2286 6.2169 H 1 ACE 0.2458
|
| 81 |
+
69 H26 -19.6935 12.8266 8.2655 H 1 ACE 0.1884
|
| 82 |
+
70 H27 -21.9861 11.1847 8.8948 H 1 ACE 0.0823
|
| 83 |
+
71 H28 -21.8492 13.6498 9.3440 H 1 ACE 0.0606
|
| 84 |
+
72 H29 -23.2900 13.1881 8.3757 H 1 ACE 0.0606
|
| 85 |
+
73 H30 -22.1875 15.0323 7.5222 H 1 ACE 0.2097
|
| 86 |
+
74 H31 -23.8361 10.9524 7.3969 H 1 ACE 0.1884
|
| 87 |
+
75 H32 -23.2615 9.7378 4.9340 H 1 ACE 0.0790
|
| 88 |
+
76 H33 -23.7980 12.7912 4.5203 H 1 ACE 0.1373
|
| 89 |
+
77 H34 -25.8280 11.1969 5.7249 H 1 ACE 0.0314
|
| 90 |
+
78 H35 -25.4240 9.4897 6.1108 H 1 ACE 0.0314
|
| 91 |
+
79 H36 -25.4245 8.9046 3.7649 H 1 ACE 0.0301
|
| 92 |
+
80 H37 -25.6550 10.6234 3.2968 H 1 ACE 0.0301
|
| 93 |
+
81 H38 -27.8997 10.6358 4.2011 H 1 ACE 0.0689
|
| 94 |
+
82 H39 -27.6758 9.0016 4.9124 H 1 ACE 0.0689
|
| 95 |
+
83 H40 -27.9446 8.0391 2.8006 H 1 ACE 0.2642
|
| 96 |
+
84 H41 -28.4457 9.5372 -0.3211 H 1 ACE 0.2615
|
| 97 |
+
85 H42 -28.4139 8.0158 0.6100 H 1 ACE 0.2615
|
| 98 |
+
86 H43 -27.5991 11.5792 2.4247 H 1 ACE 0.2615
|
| 99 |
+
87 H44 -28.0087 11.5165 0.6895 H 1 ACE 0.2615
|
| 100 |
+
@<TRIPOS>BOND
|
| 101 |
+
1 1 2 2
|
| 102 |
+
2 1 3 1
|
| 103 |
+
3 1 4 am
|
| 104 |
+
4 4 5 1
|
| 105 |
+
5 5 6 1
|
| 106 |
+
6 5 8 1
|
| 107 |
+
7 6 7 2
|
| 108 |
+
8 6 15 am
|
| 109 |
+
9 8 9 1
|
| 110 |
+
10 9 10 1
|
| 111 |
+
11 10 11 1
|
| 112 |
+
12 11 12 ar
|
| 113 |
+
13 12 13 ar
|
| 114 |
+
14 12 14 ar
|
| 115 |
+
15 15 16 1
|
| 116 |
+
16 16 17 1
|
| 117 |
+
17 16 19 1
|
| 118 |
+
18 17 18 2
|
| 119 |
+
19 17 27 am
|
| 120 |
+
20 19 20 1
|
| 121 |
+
21 20 21 ar
|
| 122 |
+
22 20 22 ar
|
| 123 |
+
23 21 23 ar
|
| 124 |
+
24 22 24 ar
|
| 125 |
+
25 23 25 ar
|
| 126 |
+
26 24 25 ar
|
| 127 |
+
27 25 26 1
|
| 128 |
+
28 27 28 1
|
| 129 |
+
29 28 29 1
|
| 130 |
+
30 28 31 1
|
| 131 |
+
31 29 30 2
|
| 132 |
+
32 29 33 am
|
| 133 |
+
33 31 32 1
|
| 134 |
+
34 33 34 1
|
| 135 |
+
35 34 35 1
|
| 136 |
+
36 34 37 1
|
| 137 |
+
37 35 36 2
|
| 138 |
+
38 37 38 1
|
| 139 |
+
39 38 39 1
|
| 140 |
+
40 39 40 1
|
| 141 |
+
41 40 41 ar
|
| 142 |
+
42 41 42 ar
|
| 143 |
+
43 41 43 ar
|
| 144 |
+
44 3 44 1
|
| 145 |
+
45 3 45 1
|
| 146 |
+
46 3 46 1
|
| 147 |
+
47 4 47 1
|
| 148 |
+
48 5 48 1
|
| 149 |
+
49 8 49 1
|
| 150 |
+
50 8 50 1
|
| 151 |
+
51 9 51 1
|
| 152 |
+
52 9 52 1
|
| 153 |
+
53 10 53 1
|
| 154 |
+
54 10 54 1
|
| 155 |
+
55 11 55 1
|
| 156 |
+
56 13 56 1
|
| 157 |
+
57 13 57 1
|
| 158 |
+
58 14 58 1
|
| 159 |
+
59 14 59 1
|
| 160 |
+
60 15 60 1
|
| 161 |
+
61 16 61 1
|
| 162 |
+
62 19 62 1
|
| 163 |
+
63 19 63 1
|
| 164 |
+
64 21 64 1
|
| 165 |
+
65 22 65 1
|
| 166 |
+
66 23 66 1
|
| 167 |
+
67 24 67 1
|
| 168 |
+
68 26 68 1
|
| 169 |
+
69 27 69 1
|
| 170 |
+
70 28 70 1
|
| 171 |
+
71 31 71 1
|
| 172 |
+
72 31 72 1
|
| 173 |
+
73 32 73 1
|
| 174 |
+
74 33 74 1
|
| 175 |
+
75 34 75 1
|
| 176 |
+
76 35 76 1
|
| 177 |
+
77 37 77 1
|
| 178 |
+
78 37 78 1
|
| 179 |
+
79 38 79 1
|
| 180 |
+
80 38 80 1
|
| 181 |
+
81 39 81 1
|
| 182 |
+
82 39 82 1
|
| 183 |
+
83 40 83 1
|
| 184 |
+
84 42 84 1
|
| 185 |
+
85 42 85 1
|
| 186 |
+
86 43 86 1
|
| 187 |
+
87 43 87 1
|
| 188 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 189 |
+
1 ACE 1
|
| 190 |
+
|
5zk7/5zk7_ligand.sdf
ADDED
|
@@ -0,0 +1,176 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
5zk7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
85 85 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-17.3550 9.5870 12.7310 C 0 0 0 0 0
|
| 6 |
+
-18.1120 8.7820 13.2960 O 0 0 0 0 0
|
| 7 |
+
-17.3520 11.0430 13.2070 C 0 0 0 0 0
|
| 8 |
+
-16.5340 9.1770 11.7220 N 0 0 0 0 0
|
| 9 |
+
-15.5590 9.9990 10.9340 C 0 0 0 0 0
|
| 10 |
+
-16.2840 10.8930 9.9280 C 0 0 0 0 0
|
| 11 |
+
-16.0940 12.1100 9.9390 O 0 0 0 0 0
|
| 12 |
+
-14.5390 9.1000 10.2220 C 0 0 0 0 0
|
| 13 |
+
-13.4730 9.8640 9.4460 C 0 0 0 0 0
|
| 14 |
+
-12.3740 8.9490 8.9400 C 0 0 0 0 0
|
| 15 |
+
-11.4520 8.5490 10.0010 N 0 0 0 0 0
|
| 16 |
+
-10.4010 7.7440 9.8360 C 0 0 0 0 0
|
| 17 |
+
-10.1100 7.2300 8.6370 N 0 0 0 0 0
|
| 18 |
+
-9.6360 7.4460 10.8810 N 0 0 0 0 0
|
| 19 |
+
-17.1060 10.2840 9.0700 N 0 0 0 0 0
|
| 20 |
+
-17.9060 11.0310 8.0850 C 0 0 0 0 0
|
| 21 |
+
-19.3990 10.8370 8.3220 C 0 0 0 0 0
|
| 22 |
+
-19.8550 9.7170 8.5600 O 0 0 0 0 0
|
| 23 |
+
-17.5770 10.6150 6.6460 C 0 0 0 0 0
|
| 24 |
+
-16.1030 10.6430 6.3320 C 0 0 0 0 0
|
| 25 |
+
-15.4160 11.8510 6.1850 C 0 0 0 0 0
|
| 26 |
+
-15.3840 9.4610 6.1980 C 0 0 0 0 0
|
| 27 |
+
-14.0470 11.8710 5.9050 C 0 0 0 0 0
|
| 28 |
+
-14.0240 9.4730 5.9230 C 0 0 0 0 0
|
| 29 |
+
-13.3600 10.6760 5.7790 C 0 0 0 0 0
|
| 30 |
+
-12.0100 10.6700 5.5120 O 0 0 0 0 0
|
| 31 |
+
-20.1440 11.9340 8.2470 N 0 0 0 0 0
|
| 32 |
+
-21.5920 11.8800 8.1390 C 0 0 0 0 0
|
| 33 |
+
-21.9760 11.3850 6.7450 C 0 0 0 0 0
|
| 34 |
+
-21.1400 11.3760 5.8200 O 0 0 0 0 0
|
| 35 |
+
-22.1930 13.2690 8.3710 C 0 0 0 0 0
|
| 36 |
+
-21.8000 14.1820 7.3510 O 0 0 0 0 0
|
| 37 |
+
-23.2430 10.9970 6.5930 N 0 0 0 0 0
|
| 38 |
+
-23.7910 10.6350 5.2870 C 0 0 0 0 0
|
| 39 |
+
-23.5660 11.7580 4.2660 C 0 0 0 0 0
|
| 40 |
+
-23.1160 11.4710 3.1470 O 0 0 0 0 0
|
| 41 |
+
-25.2910 10.3010 5.3800 C 0 0 0 0 0
|
| 42 |
+
-25.8900 9.8590 4.0520 C 0 0 0 0 0
|
| 43 |
+
-27.3990 9.6640 4.0790 C 0 0 0 0 0
|
| 44 |
+
-27.7940 9.0580 2.8110 N 0 0 0 0 0
|
| 45 |
+
-27.9760 9.7160 1.6640 C 0 0 0 0 0
|
| 46 |
+
-28.3030 9.0390 0.5690 N 0 0 0 0 0
|
| 47 |
+
-27.8520 11.0360 1.5870 N 0 0 0 0 0
|
| 48 |
+
-18.3496 11.4654 13.0864 H 0 0 0 0 0
|
| 49 |
+
-17.0651 11.0798 14.2579 H 0 0 0 0 0
|
| 50 |
+
-16.6392 11.6162 12.6142 H 0 0 0 0 0
|
| 51 |
+
-16.5904 8.1895 11.4729 H 0 0 0 0 0
|
| 52 |
+
-15.0210 10.6413 11.6313 H 0 0 0 0 0
|
| 53 |
+
-15.0896 8.4936 9.5028 H 0 0 0 0 0
|
| 54 |
+
-14.0265 8.5215 10.9906 H 0 0 0 0 0
|
| 55 |
+
-13.0244 10.5981 10.1153 H 0 0 0 0 0
|
| 56 |
+
-13.9488 10.3339 8.5852 H 0 0 0 0 0
|
| 57 |
+
-11.8050 9.4903 8.1841 H 0 0 0 0 0
|
| 58 |
+
-12.8410 8.0486 8.5409 H 0 0 0 0 0
|
| 59 |
+
-11.6251 8.9126 10.9381 H 0 0 0 0 0
|
| 60 |
+
-9.3050 6.6132 8.5283 H 0 0 0 0 0
|
| 61 |
+
-10.6930 7.4546 7.8307 H 0 0 0 0 0
|
| 62 |
+
-9.8545 7.8319 11.7996 H 0 0 0 0 0
|
| 63 |
+
-17.1824 9.2672 9.0978 H 0 0 0 0 0
|
| 64 |
+
-17.6487 12.0819 8.2171 H 0 0 0 0 0
|
| 65 |
+
-18.0666 11.3257 5.9802 H 0 0 0 0 0
|
| 66 |
+
-17.9195 9.5884 6.5161 H 0 0 0 0 0
|
| 67 |
+
-15.9561 12.7919 6.2903 H 0 0 0 0 0
|
| 68 |
+
-15.8982 8.5066 6.3111 H 0 0 0 0 0
|
| 69 |
+
-13.5243 12.8202 5.7868 H 0 0 0 0 0
|
| 70 |
+
-13.4799 8.5341 5.8207 H 0 0 0 0 0
|
| 71 |
+
-11.6996 9.7632 5.4581 H 0 0 0 0 0
|
| 72 |
+
-19.6845 12.8444 8.2658 H 0 0 0 0 0
|
| 73 |
+
-21.9803 11.1970 8.8945 H 0 0 0 0 0
|
| 74 |
+
-21.8351 13.6454 9.3293 H 0 0 0 0 0
|
| 75 |
+
-23.2795 13.1826 8.3585 H 0 0 0 0 0
|
| 76 |
+
-22.1916 15.0413 7.5240 H 0 0 0 0 0
|
| 77 |
+
-23.8480 10.9515 7.4130 H 0 0 0 0 0
|
| 78 |
+
-23.2618 9.7437 4.9500 H 0 0 0 0 0
|
| 79 |
+
-23.7982 12.7921 4.5206 H 0 0 0 0 0
|
| 80 |
+
-25.8122 11.2057 5.6928 H 0 0 0 0 0
|
| 81 |
+
-25.4029 9.4762 6.0838 H 0 0 0 0 0
|
| 82 |
+
-25.4465 8.8943 3.8056 H 0 0 0 0 0
|
| 83 |
+
-25.6815 10.6469 3.3283 H 0 0 0 0 0
|
| 84 |
+
-27.9018 10.6218 4.2133 H 0 0 0 0 0
|
| 85 |
+
-27.6822 9.0190 4.9108 H 0 0 0 0 0
|
| 86 |
+
-27.9431 8.0490 2.8007 H 0 0 0 0 0
|
| 87 |
+
-28.4540 9.5335 -0.3103 H 0 0 0 0 0
|
| 88 |
+
-28.4031 8.0247 0.6074 H 0 0 0 0 0
|
| 89 |
+
-27.6115 11.5750 2.4189 H 0 0 0 0 0
|
| 90 |
+
1 2 2 0 0 0
|
| 91 |
+
1 3 1 0 0 0
|
| 92 |
+
1 4 1 0 0 0
|
| 93 |
+
4 5 1 0 0 0
|
| 94 |
+
5 6 1 0 0 0
|
| 95 |
+
5 8 1 0 0 0
|
| 96 |
+
6 7 2 0 0 0
|
| 97 |
+
6 15 1 0 0 0
|
| 98 |
+
8 9 1 0 0 0
|
| 99 |
+
9 10 1 0 0 0
|
| 100 |
+
10 11 1 0 0 0
|
| 101 |
+
11 12 1 0 0 0
|
| 102 |
+
12 13 1 0 0 0
|
| 103 |
+
12 14 2 0 0 0
|
| 104 |
+
15 16 1 0 0 0
|
| 105 |
+
16 17 1 0 0 0
|
| 106 |
+
16 19 1 0 0 0
|
| 107 |
+
17 18 2 0 0 0
|
| 108 |
+
17 27 1 0 0 0
|
| 109 |
+
19 20 1 0 0 0
|
| 110 |
+
20 21 4 0 0 0
|
| 111 |
+
20 22 4 0 0 0
|
| 112 |
+
21 23 4 0 0 0
|
| 113 |
+
22 24 4 0 0 0
|
| 114 |
+
23 25 4 0 0 0
|
| 115 |
+
24 25 4 0 0 0
|
| 116 |
+
25 26 1 0 0 0
|
| 117 |
+
27 28 1 0 0 0
|
| 118 |
+
28 29 1 0 0 0
|
| 119 |
+
28 31 1 0 0 0
|
| 120 |
+
29 30 2 0 0 0
|
| 121 |
+
29 33 1 0 0 0
|
| 122 |
+
31 32 1 0 0 0
|
| 123 |
+
33 34 1 0 0 0
|
| 124 |
+
34 35 1 0 0 0
|
| 125 |
+
34 37 1 0 0 0
|
| 126 |
+
35 36 2 0 0 0
|
| 127 |
+
37 38 1 0 0 0
|
| 128 |
+
38 39 1 0 0 0
|
| 129 |
+
39 40 1 0 0 0
|
| 130 |
+
40 41 1 0 0 0
|
| 131 |
+
41 42 1 0 0 0
|
| 132 |
+
41 43 2 0 0 0
|
| 133 |
+
3 44 1 0 0 0
|
| 134 |
+
3 45 1 0 0 0
|
| 135 |
+
3 46 1 0 0 0
|
| 136 |
+
4 47 1 0 0 0
|
| 137 |
+
5 48 1 0 0 0
|
| 138 |
+
8 49 1 0 0 0
|
| 139 |
+
8 50 1 0 0 0
|
| 140 |
+
9 51 1 0 0 0
|
| 141 |
+
9 52 1 0 0 0
|
| 142 |
+
10 53 1 0 0 0
|
| 143 |
+
10 54 1 0 0 0
|
| 144 |
+
11 55 1 0 0 0
|
| 145 |
+
13 56 1 0 0 0
|
| 146 |
+
13 57 1 0 0 0
|
| 147 |
+
14 58 1 0 0 0
|
| 148 |
+
15 59 1 0 0 0
|
| 149 |
+
16 60 1 0 0 0
|
| 150 |
+
19 61 1 0 0 0
|
| 151 |
+
19 62 1 0 0 0
|
| 152 |
+
21 63 1 0 0 0
|
| 153 |
+
22 64 1 0 0 0
|
| 154 |
+
23 65 1 0 0 0
|
| 155 |
+
24 66 1 0 0 0
|
| 156 |
+
26 67 1 0 0 0
|
| 157 |
+
27 68 1 0 0 0
|
| 158 |
+
28 69 1 0 0 0
|
| 159 |
+
31 70 1 0 0 0
|
| 160 |
+
31 71 1 0 0 0
|
| 161 |
+
32 72 1 0 0 0
|
| 162 |
+
33 73 1 0 0 0
|
| 163 |
+
34 74 1 0 0 0
|
| 164 |
+
35 75 1 0 0 0
|
| 165 |
+
37 76 1 0 0 0
|
| 166 |
+
37 77 1 0 0 0
|
| 167 |
+
38 78 1 0 0 0
|
| 168 |
+
38 79 1 0 0 0
|
| 169 |
+
39 80 1 0 0 0
|
| 170 |
+
39 81 1 0 0 0
|
| 171 |
+
40 82 1 0 0 0
|
| 172 |
+
42 83 1 0 0 0
|
| 173 |
+
42 84 1 0 0 0
|
| 174 |
+
43 85 1 0 0 0
|
| 175 |
+
M END
|
| 176 |
+
$$$$
|
5zk7/5zk7_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zk7/5zk7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zk7/5zk7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zk7/5zk7_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,125 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 5zk7_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -4.651 -1.813 -0.997 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 -4.575 -2.543 -0.012 1.00 0.00 O
|
| 4 |
+
HETATM 3 C2 UNL 1 -4.655 -2.452 -2.369 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 -4.739 -0.399 -0.982 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 -4.751 0.350 0.231 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -3.393 0.502 0.765 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 -3.175 1.110 1.876 1.00 0.00 O
|
| 9 |
+
HETATM 8 C5 UNL 1 -5.755 -0.120 1.206 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 -7.158 -0.003 0.734 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 -7.585 -0.731 -0.481 1.00 0.00 C
|
| 12 |
+
HETATM 11 N2 UNL 1 -9.017 -0.498 -0.751 1.00 0.00 N
|
| 13 |
+
HETATM 12 C8 UNL 1 -9.420 0.789 -1.164 1.00 0.00 C
|
| 14 |
+
HETATM 13 N3 UNL 1 -10.731 1.232 -0.864 1.00 0.00 N
|
| 15 |
+
HETATM 14 N4 UNL 1 -8.592 1.568 -1.819 1.00 0.00 N
|
| 16 |
+
HETATM 15 N5 UNL 1 -2.257 -0.007 0.085 1.00 0.00 N
|
| 17 |
+
HETATM 16 C9 UNL 1 -0.922 0.176 0.624 1.00 0.00 C
|
| 18 |
+
HETATM 17 C10 UNL 1 -0.099 1.070 -0.275 1.00 0.00 C
|
| 19 |
+
HETATM 18 O3 UNL 1 -0.460 1.483 -1.377 1.00 0.00 O
|
| 20 |
+
HETATM 19 C11 UNL 1 -0.202 -1.112 0.731 1.00 0.00 C
|
| 21 |
+
HETATM 20 C12 UNL 1 -0.762 -2.145 1.585 1.00 0.00 C
|
| 22 |
+
HETATM 21 C13 UNL 1 -0.460 -2.225 2.911 1.00 0.00 C
|
| 23 |
+
HETATM 22 C14 UNL 1 -1.614 -3.096 1.046 1.00 0.00 C
|
| 24 |
+
HETATM 23 C15 UNL 1 -0.987 -3.233 3.715 1.00 0.00 C
|
| 25 |
+
HETATM 24 C16 UNL 1 -2.149 -4.110 1.842 1.00 0.00 C
|
| 26 |
+
HETATM 25 C17 UNL 1 -1.846 -4.195 3.181 1.00 0.00 C
|
| 27 |
+
HETATM 26 O4 UNL 1 -2.357 -5.189 4.001 1.00 0.00 O
|
| 28 |
+
HETATM 27 N6 UNL 1 1.190 1.449 0.217 1.00 0.00 N
|
| 29 |
+
HETATM 28 C18 UNL 1 2.124 2.279 -0.493 1.00 0.00 C
|
| 30 |
+
HETATM 29 C19 UNL 1 3.529 1.901 -0.231 1.00 0.00 C
|
| 31 |
+
HETATM 30 O5 UNL 1 3.720 0.937 0.588 1.00 0.00 O
|
| 32 |
+
HETATM 31 C20 UNL 1 1.910 3.757 -0.112 1.00 0.00 C
|
| 33 |
+
HETATM 32 O6 UNL 1 0.619 4.083 -0.452 1.00 0.00 O
|
| 34 |
+
HETATM 33 N7 UNL 1 4.672 2.494 -0.786 1.00 0.00 N
|
| 35 |
+
HETATM 34 C21 UNL 1 6.045 2.084 -0.465 1.00 0.00 C
|
| 36 |
+
HETATM 35 C22 UNL 1 6.712 3.159 0.253 1.00 0.00 C
|
| 37 |
+
HETATM 36 O7 UNL 1 7.842 3.165 0.676 1.00 0.00 O
|
| 38 |
+
HETATM 37 C23 UNL 1 6.770 1.492 -1.619 1.00 0.00 C
|
| 39 |
+
HETATM 38 C24 UNL 1 8.174 1.093 -1.258 1.00 0.00 C
|
| 40 |
+
HETATM 39 C25 UNL 1 8.222 0.094 -0.126 1.00 0.00 C
|
| 41 |
+
HETATM 40 N8 UNL 1 9.593 -0.240 0.198 1.00 0.00 N
|
| 42 |
+
HETATM 41 C26 UNL 1 10.404 -0.981 -0.703 1.00 0.00 C
|
| 43 |
+
HETATM 42 N9 UNL 1 11.827 -1.041 -0.465 1.00 0.00 N
|
| 44 |
+
HETATM 43 N10 UNL 1 9.908 -1.591 -1.710 1.00 0.00 N
|
| 45 |
+
HETATM 44 H1 UNL 1 -4.488 -3.531 -2.282 1.00 0.00 H
|
| 46 |
+
HETATM 45 H2 UNL 1 -3.869 -1.959 -2.948 1.00 0.00 H
|
| 47 |
+
HETATM 46 H3 UNL 1 -5.650 -2.209 -2.839 1.00 0.00 H
|
| 48 |
+
HETATM 47 H4 UNL 1 -4.792 0.137 -1.908 1.00 0.00 H
|
| 49 |
+
HETATM 48 H5 UNL 1 -5.048 1.444 -0.041 1.00 0.00 H
|
| 50 |
+
HETATM 49 H6 UNL 1 -5.609 -1.216 1.465 1.00 0.00 H
|
| 51 |
+
HETATM 50 H7 UNL 1 -5.625 0.372 2.219 1.00 0.00 H
|
| 52 |
+
HETATM 51 H8 UNL 1 -7.417 1.095 0.568 1.00 0.00 H
|
| 53 |
+
HETATM 52 H9 UNL 1 -7.868 -0.317 1.566 1.00 0.00 H
|
| 54 |
+
HETATM 53 H10 UNL 1 -7.461 -1.810 -0.364 1.00 0.00 H
|
| 55 |
+
HETATM 54 H11 UNL 1 -7.029 -0.436 -1.420 1.00 0.00 H
|
| 56 |
+
HETATM 55 H12 UNL 1 -9.700 -1.250 -0.638 1.00 0.00 H
|
| 57 |
+
HETATM 56 H13 UNL 1 -11.581 0.664 -0.883 1.00 0.00 H
|
| 58 |
+
HETATM 57 H14 UNL 1 -10.856 2.248 -0.594 1.00 0.00 H
|
| 59 |
+
HETATM 58 H15 UNL 1 -8.944 2.502 -2.096 1.00 0.00 H
|
| 60 |
+
HETATM 59 H16 UNL 1 -2.415 -0.512 -0.810 1.00 0.00 H
|
| 61 |
+
HETATM 60 H17 UNL 1 -0.998 0.743 1.576 1.00 0.00 H
|
| 62 |
+
HETATM 61 H18 UNL 1 -0.094 -1.520 -0.311 1.00 0.00 H
|
| 63 |
+
HETATM 62 H19 UNL 1 0.846 -0.872 1.073 1.00 0.00 H
|
| 64 |
+
HETATM 63 H20 UNL 1 0.215 -1.477 3.355 1.00 0.00 H
|
| 65 |
+
HETATM 64 H21 UNL 1 -1.866 -3.051 0.007 1.00 0.00 H
|
| 66 |
+
HETATM 65 H22 UNL 1 -0.753 -3.299 4.754 1.00 0.00 H
|
| 67 |
+
HETATM 66 H23 UNL 1 -2.824 -4.863 1.420 1.00 0.00 H
|
| 68 |
+
HETATM 67 H24 UNL 1 -3.346 -5.293 4.176 1.00 0.00 H
|
| 69 |
+
HETATM 68 H25 UNL 1 1.462 1.077 1.178 1.00 0.00 H
|
| 70 |
+
HETATM 69 H26 UNL 1 1.927 2.252 -1.571 1.00 0.00 H
|
| 71 |
+
HETATM 70 H27 UNL 1 2.075 3.939 0.961 1.00 0.00 H
|
| 72 |
+
HETATM 71 H28 UNL 1 2.587 4.332 -0.763 1.00 0.00 H
|
| 73 |
+
HETATM 72 H29 UNL 1 0.578 4.862 -1.093 1.00 0.00 H
|
| 74 |
+
HETATM 73 H30 UNL 1 4.524 3.278 -1.475 1.00 0.00 H
|
| 75 |
+
HETATM 74 H31 UNL 1 5.896 1.228 0.273 1.00 0.00 H
|
| 76 |
+
HETATM 75 H32 UNL 1 6.151 4.099 0.457 1.00 0.00 H
|
| 77 |
+
HETATM 76 H33 UNL 1 6.825 2.277 -2.410 1.00 0.00 H
|
| 78 |
+
HETATM 77 H34 UNL 1 6.233 0.573 -1.984 1.00 0.00 H
|
| 79 |
+
HETATM 78 H35 UNL 1 8.602 0.618 -2.194 1.00 0.00 H
|
| 80 |
+
HETATM 79 H36 UNL 1 8.773 1.982 -1.045 1.00 0.00 H
|
| 81 |
+
HETATM 80 H37 UNL 1 7.728 -0.873 -0.435 1.00 0.00 H
|
| 82 |
+
HETATM 81 H38 UNL 1 7.699 0.427 0.772 1.00 0.00 H
|
| 83 |
+
HETATM 82 H39 UNL 1 10.028 0.060 1.113 1.00 0.00 H
|
| 84 |
+
HETATM 83 H40 UNL 1 12.261 -1.979 -0.344 1.00 0.00 H
|
| 85 |
+
HETATM 84 H41 UNL 1 12.351 -0.158 -0.426 1.00 0.00 H
|
| 86 |
+
HETATM 85 H42 UNL 1 10.520 -2.122 -2.348 1.00 0.00 H
|
| 87 |
+
CONECT 1 2 2 3 4
|
| 88 |
+
CONECT 3 44 45 46
|
| 89 |
+
CONECT 4 5 47
|
| 90 |
+
CONECT 5 6 8 48
|
| 91 |
+
CONECT 6 7 7 15
|
| 92 |
+
CONECT 8 9 49 50
|
| 93 |
+
CONECT 9 10 51 52
|
| 94 |
+
CONECT 10 11 53 54
|
| 95 |
+
CONECT 11 12 55
|
| 96 |
+
CONECT 12 13 14 14
|
| 97 |
+
CONECT 13 56 57
|
| 98 |
+
CONECT 14 58
|
| 99 |
+
CONECT 15 16 59
|
| 100 |
+
CONECT 16 17 19 60
|
| 101 |
+
CONECT 17 18 18 27
|
| 102 |
+
CONECT 19 20 61 62
|
| 103 |
+
CONECT 20 21 21 22
|
| 104 |
+
CONECT 21 23 63
|
| 105 |
+
CONECT 22 24 24 64
|
| 106 |
+
CONECT 23 25 25 65
|
| 107 |
+
CONECT 24 25 66
|
| 108 |
+
CONECT 25 26
|
| 109 |
+
CONECT 26 67
|
| 110 |
+
CONECT 27 28 68
|
| 111 |
+
CONECT 28 29 31 69
|
| 112 |
+
CONECT 29 30 30 33
|
| 113 |
+
CONECT 31 32 70 71
|
| 114 |
+
CONECT 32 72
|
| 115 |
+
CONECT 33 34 73
|
| 116 |
+
CONECT 34 35 37 74
|
| 117 |
+
CONECT 35 36 36 75
|
| 118 |
+
CONECT 37 38 76 77
|
| 119 |
+
CONECT 38 39 78 79
|
| 120 |
+
CONECT 39 40 80 81
|
| 121 |
+
CONECT 40 41 82
|
| 122 |
+
CONECT 41 42 43 43
|
| 123 |
+
CONECT 42 83 84
|
| 124 |
+
CONECT 43 85
|
| 125 |
+
END
|
5zk9/5zk9_ligand.mol2
ADDED
|
@@ -0,0 +1,543 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:10:30 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zk9_ligand
|
| 7 |
+
263 264 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -60.9000 -57.0960 96.5250 C.2 1 ACE 0.1751
|
| 14 |
+
2 O -61.8200 -57.8470 96.8160 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 -59.4840 -57.4870 96.9330 C.3 1 ACE 0.0258
|
| 16 |
+
4 N -61.1910 -55.9670 95.8610 N.am 1 ACE -0.2658
|
| 17 |
+
5 CA -60.2160 -55.0010 95.4110 C.3 1 ACE 0.1310
|
| 18 |
+
6 C -59.6870 -54.1800 96.5710 C.2 1 ACE 0.2039
|
| 19 |
+
7 O -60.3770 -53.9820 97.5580 O.2 1 ACE -0.3944
|
| 20 |
+
8 CB -60.8160 -54.0990 94.3190 C.3 1 ACE -0.0092
|
| 21 |
+
9 CG -61.2260 -54.8580 93.0560 C.3 1 ACE -0.0156
|
| 22 |
+
10 CD -60.0770 -55.6880 92.4990 C.3 1 ACE 0.0627
|
| 23 |
+
11 NE -60.3460 -56.3480 91.2200 N.pl3 1 ACE -0.2723
|
| 24 |
+
12 CZ -60.2850 -55.7690 90.0210 C.cat 1 ACE 0.2882
|
| 25 |
+
13 NH1 -60.5320 -56.5010 88.9310 N.pl3 1 ACE -0.2849
|
| 26 |
+
14 NH2 -59.9920 -54.4700 89.8960 N.pl3 1 ACE -0.2849
|
| 27 |
+
15 N -58.4450 -53.7220 96.4420 N.am 1 ACE -0.2635
|
| 28 |
+
16 CA -57.8080 -52.9140 97.4730 C.3 1 ACE 0.1335
|
| 29 |
+
17 C -58.0430 -51.4490 97.1180 C.2 1 ACE 0.2042
|
| 30 |
+
18 O -57.5600 -50.9750 96.0880 O.2 1 ACE -0.3944
|
| 31 |
+
19 CB -56.2990 -53.1940 97.5920 C.3 1 ACE -0.0037
|
| 32 |
+
20 CG1 -56.0420 -54.6950 97.7970 C.3 1 ACE -0.0491
|
| 33 |
+
21 CG2 -55.7090 -52.3830 98.7510 C.3 1 ACE -0.0582
|
| 34 |
+
22 CD1 -54.5910 -55.0900 97.6560 C.3 1 ACE -0.0648
|
| 35 |
+
23 N -58.8190 -50.7640 97.9520 N.am 1 ACE -0.2635
|
| 36 |
+
24 CA -59.1960 -49.3770 97.7280 C.3 1 ACE 0.1335
|
| 37 |
+
25 C -58.6610 -48.5710 98.9030 C.2 1 ACE 0.2043
|
| 38 |
+
26 O -58.6820 -49.0500 100.0380 O.2 1 ACE -0.3944
|
| 39 |
+
27 CB -60.7410 -49.2340 97.6060 C.3 1 ACE -0.0037
|
| 40 |
+
28 CG1 -61.2340 -49.6190 96.2080 C.3 1 ACE -0.0491
|
| 41 |
+
29 CG2 -61.1950 -47.7940 97.8170 C.3 1 ACE -0.0582
|
| 42 |
+
30 CD1 -60.9020 -50.9970 95.7360 C.3 1 ACE -0.0648
|
| 43 |
+
31 N -58.1690 -47.3620 98.6240 N.am 1 ACE -0.2621
|
| 44 |
+
32 CA -57.8130 -46.3970 99.6580 C.3 1 ACE 0.1390
|
| 45 |
+
33 C -58.5220 -45.0880 99.3800 C.2 1 ACE 0.2058
|
| 46 |
+
34 O -58.4600 -44.5730 98.2510 O.2 1 ACE -0.3942
|
| 47 |
+
35 CB -56.3130 -46.1240 99.7080 C.3 1 ACE 0.0163
|
| 48 |
+
36 CG -55.5030 -47.3400 100.0480 C.ar 1 ACE -0.0493
|
| 49 |
+
37 CD1 -55.3600 -47.7600 101.3700 C.ar 1 ACE -0.0685
|
| 50 |
+
38 CD2 -54.9180 -48.1070 99.0480 C.ar 1 ACE -0.0685
|
| 51 |
+
39 CE1 -54.6300 -48.9050 101.6850 C.ar 1 ACE -0.0398
|
| 52 |
+
40 CE2 -54.1830 -49.2510 99.3560 C.ar 1 ACE -0.0398
|
| 53 |
+
41 CZ -54.0460 -49.6500 100.6800 C.ar 1 ACE 0.0805
|
| 54 |
+
42 OH -53.3150 -50.7910 101.0040 O.3 1 ACE -0.3376
|
| 55 |
+
43 N -59.1440 -44.5400 100.4170 N.am 1 ACE -0.2614
|
| 56 |
+
44 CA -59.6610 -43.1840 100.3540 C.3 1 ACE 0.1539
|
| 57 |
+
45 C -58.5010 -42.2100 100.2940 C.2 1 ACE 0.2062
|
| 58 |
+
46 O -57.3680 -42.5470 100.6570 O.2 1 ACE -0.3943
|
| 59 |
+
47 CB -60.5070 -42.8820 101.5950 C.3 1 ACE 0.0843
|
| 60 |
+
48 OG -59.6930 -42.8830 102.7630 O.3 1 ACE -0.3903
|
| 61 |
+
49 N -58.8000 -40.9860 99.8670 N.am 1 ACE -0.2637
|
| 62 |
+
50 CA -57.8700 -39.8890 99.9440 C.3 1 ACE 0.1308
|
| 63 |
+
51 C -57.2160 -39.7270 101.3520 C.2 1 ACE 0.2010
|
| 64 |
+
52 O -55.9900 -39.6160 101.4380 O.2 1 ACE -0.3947
|
| 65 |
+
53 CB -58.5960 -38.6090 99.5090 C.3 1 ACE -0.0092
|
| 66 |
+
54 CG -57.7290 -37.3820 99.5420 C.3 1 ACE -0.0156
|
| 67 |
+
55 CD -58.4560 -36.1900 98.9560 C.3 1 ACE 0.0627
|
| 68 |
+
56 NE -57.5250 -35.0910 98.8950 N.pl3 1 ACE -0.2723
|
| 69 |
+
57 CZ -57.2140 -34.2790 99.9030 C.cat 1 ACE 0.2882
|
| 70 |
+
58 NH1 -56.3080 -33.3190 99.6980 N.pl3 1 ACE -0.2849
|
| 71 |
+
59 NH2 -57.7860 -34.4010 101.1080 N.pl3 1 ACE -0.2849
|
| 72 |
+
60 C -56.5440 -40.6670 104.1440 C.2 1 ACE 0.2263
|
| 73 |
+
61 N -58.0100 -39.7100 102.4530 N.am 1 ACE -0.2743
|
| 74 |
+
62 O -55.4610 -40.3720 104.6820 O.2 1 ACE -0.3419
|
| 75 |
+
63 CA -57.5540 -39.5710 103.8320 C.3 1 ACE 0.1304
|
| 76 |
+
64 CB -58.7990 -39.7480 104.7060 C.3 1 ACE -0.0186
|
| 77 |
+
65 CD -58.2630 -41.0810 106.8430 C.3 1 ACE -0.0365
|
| 78 |
+
66 CE -57.7170 -40.9620 108.2490 C.2 1 ACE -0.0987
|
| 79 |
+
67 CG -58.5230 -39.7140 106.2180 C.3 1 ACE -0.0449
|
| 80 |
+
68 CB1 -57.0040 -38.1460 103.9950 C.3 1 ACE -0.0320
|
| 81 |
+
69 N -56.8620 -41.8650 103.8390 N.am 1 ACE -0.2627
|
| 82 |
+
70 CA -55.9800 -43.0150 104.1050 C.3 1 ACE 0.1332
|
| 83 |
+
71 C -54.6110 -42.8520 103.4580 C.2 1 ACE 0.2042
|
| 84 |
+
72 O -53.5810 -43.1180 104.0990 O.2 1 ACE -0.3944
|
| 85 |
+
73 CB -56.6330 -44.2760 103.5500 C.3 1 ACE 0.0047
|
| 86 |
+
74 CG -57.6520 -44.9340 104.4580 C.3 1 ACE 0.0413
|
| 87 |
+
75 CD -58.2230 -46.1930 103.8180 C.2 1 ACE 0.1737
|
| 88 |
+
76 OE1 -58.9800 -46.1240 102.8340 O.2 1 ACE -0.3973
|
| 89 |
+
77 NE2 -57.8410 -47.3460 104.3490 N.am 1 ACE -0.3009
|
| 90 |
+
78 N -54.6110 -42.4310 102.1920 N.am 1 ACE -0.2637
|
| 91 |
+
79 CA -53.3560 -42.2230 101.4690 C.3 1 ACE 0.1312
|
| 92 |
+
80 C -52.5270 -41.1190 102.0670 C.2 1 ACE 0.2039
|
| 93 |
+
81 O -51.3340 -41.3020 102.2870 O.2 1 ACE -0.3944
|
| 94 |
+
82 CB -53.6000 -41.9720 99.9840 C.3 1 ACE -0.0101
|
| 95 |
+
83 CG -54.2180 -43.1760 99.2730 C.3 1 ACE -0.0425
|
| 96 |
+
84 CD1 -54.6890 -42.7870 97.8760 C.3 1 ACE -0.0625
|
| 97 |
+
85 CD2 -53.2350 -44.3520 99.2170 C.3 1 ACE -0.0625
|
| 98 |
+
86 N -53.1540 -39.9940 102.4220 N.am 1 ACE -0.2637
|
| 99 |
+
87 CA -52.3940 -38.8970 103.0260 C.3 1 ACE 0.1309
|
| 100 |
+
88 C -51.8390 -39.2180 104.4220 C.2 1 ACE 0.2010
|
| 101 |
+
89 O -50.7030 -38.8160 104.6870 O.2 1 ACE -0.3947
|
| 102 |
+
90 CB -53.2370 -37.6190 103.0630 C.3 1 ACE -0.0101
|
| 103 |
+
91 CG -53.6250 -37.0430 101.7010 C.3 1 ACE -0.0425
|
| 104 |
+
92 CD1 -54.5090 -35.8230 101.8700 C.3 1 ACE -0.0625
|
| 105 |
+
93 CD2 -52.4080 -36.7070 100.8670 C.3 1 ACE -0.0625
|
| 106 |
+
94 C -50.8860 -41.1790 106.4800 C.2 1 ACE 0.2263
|
| 107 |
+
95 N -52.5930 -39.9270 105.3110 N.am 1 ACE -0.2743
|
| 108 |
+
96 O -49.9850 -41.0680 107.3410 O.2 1 ACE -0.3419
|
| 109 |
+
97 CA -52.1480 -40.3480 106.6410 C.3 1 ACE 0.1304
|
| 110 |
+
98 CB -53.1810 -41.3030 107.2350 C.3 1 ACE -0.0186
|
| 111 |
+
99 CD -55.3650 -41.7510 108.3890 C.3 1 ACE -0.0365
|
| 112 |
+
100 CE -56.6270 -41.1340 109.0220 C.2 1 ACE -0.0987
|
| 113 |
+
101 CG -54.4230 -40.6640 107.8690 C.3 1 ACE -0.0449
|
| 114 |
+
102 CB1 -51.8850 -39.1360 107.5610 C.3 1 ACE -0.0320
|
| 115 |
+
103 N -50.7920 -41.9660 105.4820 N.am 1 ACE -0.2629
|
| 116 |
+
104 CA -49.6150 -42.8280 105.2950 C.3 1 ACE 0.1314
|
| 117 |
+
105 C -48.3830 -42.1700 104.7040 C.2 1 ACE 0.2041
|
| 118 |
+
106 O -47.3580 -42.8190 104.5860 O.2 1 ACE -0.3944
|
| 119 |
+
107 CB -50.0540 -44.0220 104.4340 C.3 1 ACE -0.0099
|
| 120 |
+
108 CG -50.9920 -45.0220 105.1240 C.3 1 ACE -0.0425
|
| 121 |
+
109 CD1 -51.6170 -45.9640 104.1110 C.3 1 ACE -0.0625
|
| 122 |
+
110 CD2 -50.2850 -45.8170 106.2170 C.3 1 ACE -0.0625
|
| 123 |
+
111 N -48.4630 -40.8930 104.3470 N.am 1 ACE -0.2637
|
| 124 |
+
112 CA -47.2850 -40.1340 104.0150 C.3 1 ACE 0.1306
|
| 125 |
+
113 C -46.4260 -39.9730 105.2950 C.2 1 ACE 0.1992
|
| 126 |
+
114 O -45.2370 -39.8290 105.2200 O.2 1 ACE -0.3947
|
| 127 |
+
115 CB -47.6830 -38.7830 103.4240 C.3 1 ACE -0.0122
|
| 128 |
+
116 CG -46.5060 -37.9710 102.9040 C.3 1 ACE -0.0440
|
| 129 |
+
117 CD -46.9550 -36.6930 102.2040 C.3 1 ACE -0.0124
|
| 130 |
+
118 CE -45.7640 -35.9060 101.6680 C.3 1 ACE -0.0354
|
| 131 |
+
119 NZ -45.0160 -35.1930 102.7480 N.4 1 ACE 0.2185
|
| 132 |
+
120 N -47.0310 -40.0530 106.5800 N.am 1 ACE -0.2990
|
| 133 |
+
121 H1 -58.7789 -56.7114 96.5993 H 1 ACE 0.0467
|
| 134 |
+
122 H2 -59.2200 -58.4476 96.4666 H 1 ACE 0.0467
|
| 135 |
+
123 H3 -59.4313 -57.5840 98.0274 H 1 ACE 0.0467
|
| 136 |
+
124 H4 -62.1534 -55.7807 95.6632 H 1 ACE 0.1882
|
| 137 |
+
125 H5 -59.3700 -55.5500 94.9718 H 1 ACE 0.0800
|
| 138 |
+
126 H6 -60.0671 -53.3423 94.0424 H 1 ACE 0.0313
|
| 139 |
+
127 H7 -61.7064 -53.6006 94.7298 H 1 ACE 0.0313
|
| 140 |
+
128 H8 -61.5449 -54.1333 92.2924 H 1 ACE 0.0301
|
| 141 |
+
129 H9 -62.0642 -55.5276 93.2989 H 1 ACE 0.0301
|
| 142 |
+
130 H10 -59.8297 -56.4651 93.2372 H 1 ACE 0.0689
|
| 143 |
+
131 H11 -59.2116 -55.0227 92.3629 H 1 ACE 0.0689
|
| 144 |
+
132 H12 -60.6044 -57.3446 91.2493 H 1 ACE 0.2642
|
| 145 |
+
133 H13 -60.4884 -56.0666 87.9981 H 1 ACE 0.2615
|
| 146 |
+
134 H14 -60.7660 -57.4998 89.0235 H 1 ACE 0.2615
|
| 147 |
+
135 H15 -59.8009 -53.9022 90.7339 H 1 ACE 0.2615
|
| 148 |
+
136 H16 -59.9574 -54.0374 88.9619 H 1 ACE 0.2615
|
| 149 |
+
137 H17 -57.9325 -53.9392 95.6112 H 1 ACE 0.1883
|
| 150 |
+
138 H18 -58.2797 -53.1354 98.4417 H 1 ACE 0.0803
|
| 151 |
+
139 H19 -55.8088 -52.8806 96.6585 H 1 ACE 0.0345
|
| 152 |
+
140 H20 -56.6271 -55.2522 97.0506 H 1 ACE 0.0267
|
| 153 |
+
141 H21 -56.3796 -54.9699 98.8072 H 1 ACE 0.0267
|
| 154 |
+
142 H22 -55.9031 -51.3129 98.5859 H 1 ACE 0.0235
|
| 155 |
+
143 H23 -54.6238 -52.5549 98.8038 H 1 ACE 0.0235
|
| 156 |
+
144 H24 -56.1767 -52.6990 99.6951 H 1 ACE 0.0235
|
| 157 |
+
145 H25 -54.4888 -56.1735 97.8157 H 1 ACE 0.0230
|
| 158 |
+
146 H26 -53.9900 -54.5510 98.4031 H 1 ACE 0.0230
|
| 159 |
+
147 H27 -54.2375 -54.8333 96.6465 H 1 ACE 0.0230
|
| 160 |
+
148 H28 -59.1597 -51.2238 98.7721 H 1 ACE 0.1883
|
| 161 |
+
149 H29 -58.7341 -49.0171 96.7968 H 1 ACE 0.0803
|
| 162 |
+
150 H30 -61.2118 -49.8845 98.3577 H 1 ACE 0.0345
|
| 163 |
+
151 H31 -60.7967 -48.9071 95.4924 H 1 ACE 0.0267
|
| 164 |
+
152 H32 -62.3294 -49.5193 96.2015 H 1 ACE 0.0267
|
| 165 |
+
153 H33 -60.8718 -47.4495 98.8104 H 1 ACE 0.0235
|
| 166 |
+
154 H34 -62.2917 -47.7417 97.7497 H 1 ACE 0.0235
|
| 167 |
+
155 H35 -60.7491 -47.1518 97.0432 H 1 ACE 0.0235
|
| 168 |
+
156 H36 -61.3098 -51.1466 94.7254 H 1 ACE 0.0230
|
| 169 |
+
157 H37 -61.3422 -51.7356 96.4220 H 1 ACE 0.0230
|
| 170 |
+
158 H38 -59.8095 -51.1235 95.7129 H 1 ACE 0.0230
|
| 171 |
+
159 H39 -58.0390 -47.1072 97.6658 H 1 ACE 0.1885
|
| 172 |
+
160 H40 -58.1357 -46.7903 100.6333 H 1 ACE 0.0821
|
| 173 |
+
161 H41 -56.1229 -45.3531 100.4693 H 1 ACE 0.0453
|
| 174 |
+
162 H42 -55.9918 -45.7539 98.7232 H 1 ACE 0.0453
|
| 175 |
+
163 H43 -55.8237 -47.1872 102.1650 H 1 ACE 0.0530
|
| 176 |
+
164 H44 -55.0349 -47.8112 98.0117 H 1 ACE 0.0530
|
| 177 |
+
165 H45 -54.5208 -49.2105 102.7193 H 1 ACE 0.0525
|
| 178 |
+
166 H46 -53.7193 -49.8281 98.5642 H 1 ACE 0.0525
|
| 179 |
+
167 H47 -53.7049 -51.5465 100.5801 H 1 ACE 0.2458
|
| 180 |
+
168 H48 -59.2587 -45.0705 101.2569 H 1 ACE 0.1884
|
| 181 |
+
169 H49 -60.2824 -43.0725 99.4532 H 1 ACE 0.0823
|
| 182 |
+
170 H50 -61.2879 -43.6499 101.6969 H 1 ACE 0.0606
|
| 183 |
+
171 H51 -60.9769 -41.8939 101.4816 H 1 ACE 0.0606
|
| 184 |
+
172 H52 -59.2877 -43.7361 102.8644 H 1 ACE 0.2097
|
| 185 |
+
173 H53 -59.7061 -40.8212 99.4773 H 1 ACE 0.1883
|
| 186 |
+
174 H54 -57.0580 -40.0843 99.2281 H 1 ACE 0.0800
|
| 187 |
+
175 H55 -59.4507 -38.4485 100.1826 H 1 ACE 0.0313
|
| 188 |
+
176 H56 -58.9607 -38.7489 98.4807 H 1 ACE 0.0313
|
| 189 |
+
177 H57 -56.8164 -37.5701 98.9574 H 1 ACE 0.0301
|
| 190 |
+
178 H58 -57.4574 -37.1610 100.5848 H 1 ACE 0.0301
|
| 191 |
+
179 H59 -59.3100 -35.9216 99.5952 H 1 ACE 0.0689
|
| 192 |
+
180 H60 -58.8162 -36.4315 97.9451 H 1 ACE 0.0689
|
| 193 |
+
181 H61 -57.0597 -34.9190 97.9924 H 1 ACE 0.2642
|
| 194 |
+
182 H62 -56.0526 -32.6798 100.4642 H 1 ACE 0.2615
|
| 195 |
+
183 H63 -55.8648 -33.2180 98.7737 H 1 ACE 0.2615
|
| 196 |
+
184 H64 -58.4854 -35.1387 101.2738 H 1 ACE 0.2615
|
| 197 |
+
185 H65 -57.5264 -33.7571 101.8689 H 1 ACE 0.2615
|
| 198 |
+
186 H66 -58.9949 -39.8008 102.3058 H 1 ACE 0.1839
|
| 199 |
+
187 H67 -59.2561 -40.7182 104.4614 H 1 ACE 0.0279
|
| 200 |
+
188 H68 -59.5052 -38.9392 104.4669 H 1 ACE 0.0279
|
| 201 |
+
189 H69 -59.2078 -41.6434 106.8745 H 1 ACE 0.0388
|
| 202 |
+
190 H70 -57.5340 -41.6231 106.2227 H 1 ACE 0.0388
|
| 203 |
+
191 H71 -58.5195 -40.5925 108.8857 H 1 ACE 0.0450
|
| 204 |
+
192 H72 -59.3961 -39.2683 106.7170 H 1 ACE 0.0284
|
| 205 |
+
193 H73 -57.6392 -39.0827 106.3921 H 1 ACE 0.0284
|
| 206 |
+
194 H74 -56.6499 -38.0055 105.0269 H 1 ACE 0.0242
|
| 207 |
+
195 H75 -57.8002 -37.4186 103.7783 H 1 ACE 0.0242
|
| 208 |
+
196 H76 -56.1680 -37.9935 103.2966 H 1 ACE 0.0242
|
| 209 |
+
197 H77 -57.7460 -42.0298 103.4016 H 1 ACE 0.1889
|
| 210 |
+
198 H78 -55.8492 -43.1171 105.1924 H 1 ACE 0.0803
|
| 211 |
+
199 H79 -55.8379 -45.0081 103.3457 H 1 ACE 0.0337
|
| 212 |
+
200 H80 -57.1379 -44.0108 102.6094 H 1 ACE 0.0337
|
| 213 |
+
201 H81 -58.4712 -44.2260 104.6516 H 1 ACE 0.0504
|
| 214 |
+
202 H82 -57.1668 -45.2021 105.4081 H 1 ACE 0.0504
|
| 215 |
+
203 H83 -58.1820 -48.2073 103.9724 H 1 ACE 0.1814
|
| 216 |
+
204 H84 -57.2118 -47.3545 105.1262 H 1 ACE 0.1814
|
| 217 |
+
205 H85 -55.4807 -42.2552 101.7308 H 1 ACE 0.1883
|
| 218 |
+
206 H86 -52.7741 -43.1525 101.5554 H 1 ACE 0.0800
|
| 219 |
+
207 H87 -52.6383 -41.7365 99.5048 H 1 ACE 0.0315
|
| 220 |
+
208 H88 -54.2813 -41.1147 99.8798 H 1 ACE 0.0315
|
| 221 |
+
209 H89 -55.0968 -43.4978 99.8510 H 1 ACE 0.0298
|
| 222 |
+
210 H90 -55.1301 -43.6643 97.3803 H 1 ACE 0.0232
|
| 223 |
+
211 H91 -53.8327 -42.4255 97.2878 H 1 ACE 0.0232
|
| 224 |
+
212 H92 -55.4440 -41.9907 97.9521 H 1 ACE 0.0232
|
| 225 |
+
213 H93 -52.9132 -44.6098 100.2368 H 1 ACE 0.0232
|
| 226 |
+
214 H94 -52.3581 -44.0686 98.6165 H 1 ACE 0.0232
|
| 227 |
+
215 H95 -53.7287 -45.2211 98.7577 H 1 ACE 0.0232
|
| 228 |
+
216 H96 -54.1389 -39.9011 102.2759 H 1 ACE 0.1883
|
| 229 |
+
217 H97 -51.5295 -38.7074 102.3729 H 1 ACE 0.0800
|
| 230 |
+
218 H98 -52.6642 -36.8515 103.6041 H 1 ACE 0.0315
|
| 231 |
+
219 H99 -54.1635 -37.8407 103.6128 H 1 ACE 0.0315
|
| 232 |
+
220 H100 -54.2012 -37.8099 101.1626 H 1 ACE 0.0298
|
| 233 |
+
221 H101 -54.7767 -35.4242 100.8804 H 1 ACE 0.0232
|
| 234 |
+
222 H102 -53.9677 -35.0542 102.4409 H 1 ACE 0.0232
|
| 235 |
+
223 H103 -55.4241 -36.1053 102.4112 H 1 ACE 0.0232
|
| 236 |
+
224 H104 -51.7805 -37.6037 100.7562 H 1 ACE 0.0232
|
| 237 |
+
225 H105 -51.8300 -35.9143 101.3645 H 1 ACE 0.0232
|
| 238 |
+
226 H106 -52.7287 -36.3589 99.8740 H 1 ACE 0.0232
|
| 239 |
+
227 H107 -53.5202 -40.1783 105.0331 H 1 ACE 0.1839
|
| 240 |
+
228 H108 -52.6780 -41.8972 108.0121 H 1 ACE 0.0279
|
| 241 |
+
229 H109 -53.5230 -41.9683 106.4285 H 1 ACE 0.0279
|
| 242 |
+
230 H110 -55.6630 -42.3990 107.5516 H 1 ACE 0.0388
|
| 243 |
+
231 H111 -54.8389 -42.3500 109.1469 H 1 ACE 0.0388
|
| 244 |
+
232 H112 -56.6377 -40.8433 110.0714 H 1 ACE 0.0450
|
| 245 |
+
233 H113 -54.9467 -40.0592 107.1141 H 1 ACE 0.0284
|
| 246 |
+
234 H114 -54.1141 -40.0196 108.7052 H 1 ACE 0.0284
|
| 247 |
+
235 H115 -51.5534 -39.4902 108.5482 H 1 ACE 0.0242
|
| 248 |
+
236 H116 -52.8109 -38.5527 107.6727 H 1 ACE 0.0242
|
| 249 |
+
237 H117 -51.1033 -38.5018 107.1175 H 1 ACE 0.0242
|
| 250 |
+
238 H118 -51.5338 -41.9981 104.8122 H 1 ACE 0.1889
|
| 251 |
+
239 H119 -49.3254 -43.2034 106.2876 H 1 ACE 0.0802
|
| 252 |
+
240 H120 -49.1501 -44.5651 104.1209 H 1 ACE 0.0315
|
| 253 |
+
241 H121 -50.5712 -43.6285 103.5465 H 1 ACE 0.0315
|
| 254 |
+
242 H122 -51.8010 -44.4469 105.5981 H 1 ACE 0.0298
|
| 255 |
+
243 H123 -52.2835 -46.6694 104.6288 H 1 ACE 0.0232
|
| 256 |
+
244 H124 -50.8243 -46.5225 103.5918 H 1 ACE 0.0232
|
| 257 |
+
245 H125 -52.1962 -45.3828 103.3784 H 1 ACE 0.0232
|
| 258 |
+
246 H126 -49.8370 -45.1231 106.9436 H 1 ACE 0.0232
|
| 259 |
+
247 H127 -49.4955 -46.4369 105.7672 H 1 ACE 0.0232
|
| 260 |
+
248 H128 -51.0126 -46.4642 106.7286 H 1 ACE 0.0232
|
| 261 |
+
249 H129 -49.3587 -40.4501 104.3080 H 1 ACE 0.1883
|
| 262 |
+
250 H130 -46.7007 -40.6850 103.2633 H 1 ACE 0.0800
|
| 263 |
+
251 H131 -48.1899 -38.1980 104.2056 H 1 ACE 0.0312
|
| 264 |
+
252 H132 -48.3779 -38.9602 102.5899 H 1 ACE 0.0312
|
| 265 |
+
253 H133 -45.9388 -38.5860 102.1898 H 1 ACE 0.0269
|
| 266 |
+
254 H134 -45.8585 -37.7023 103.7516 H 1 ACE 0.0269
|
| 267 |
+
255 H135 -47.5050 -36.0660 102.9212 H 1 ACE 0.0317
|
| 268 |
+
256 H136 -47.6162 -36.9572 101.3656 H 1 ACE 0.0317
|
| 269 |
+
257 H137 -46.1291 -35.1639 100.9428 H 1 ACE 0.0813
|
| 270 |
+
258 H138 -45.0779 -36.6034 101.1651 H 1 ACE 0.0813
|
| 271 |
+
259 H139 -44.2415 -34.6897 102.3443 H 1 ACE 0.1994
|
| 272 |
+
260 H140 -44.6693 -35.8638 103.4158 H 1 ACE 0.1994
|
| 273 |
+
261 H141 -45.6327 -34.5446 103.2121 H 1 ACE 0.1994
|
| 274 |
+
262 H142 -46.4726 -39.9485 107.4029 H 1 ACE 0.1815
|
| 275 |
+
263 H143 -48.0147 -40.2138 106.6604 H 1 ACE 0.1815
|
| 276 |
+
@<TRIPOS>BOND
|
| 277 |
+
1 1 2 2
|
| 278 |
+
2 1 3 1
|
| 279 |
+
3 4 1 am
|
| 280 |
+
4 5 4 1
|
| 281 |
+
5 6 5 1
|
| 282 |
+
6 5 8 1
|
| 283 |
+
7 6 7 2
|
| 284 |
+
8 15 6 am
|
| 285 |
+
9 8 9 1
|
| 286 |
+
10 9 10 1
|
| 287 |
+
11 10 11 1
|
| 288 |
+
12 11 12 ar
|
| 289 |
+
13 12 13 ar
|
| 290 |
+
14 12 14 ar
|
| 291 |
+
15 16 15 1
|
| 292 |
+
16 17 16 1
|
| 293 |
+
17 16 19 1
|
| 294 |
+
18 17 18 2
|
| 295 |
+
19 23 17 am
|
| 296 |
+
20 19 20 1
|
| 297 |
+
21 19 21 1
|
| 298 |
+
22 20 22 1
|
| 299 |
+
23 24 23 1
|
| 300 |
+
24 25 24 1
|
| 301 |
+
25 24 27 1
|
| 302 |
+
26 25 26 2
|
| 303 |
+
27 31 25 am
|
| 304 |
+
28 27 28 1
|
| 305 |
+
29 27 29 1
|
| 306 |
+
30 28 30 1
|
| 307 |
+
31 32 31 1
|
| 308 |
+
32 33 32 1
|
| 309 |
+
33 32 35 1
|
| 310 |
+
34 33 34 2
|
| 311 |
+
35 43 33 am
|
| 312 |
+
36 35 36 1
|
| 313 |
+
37 36 37 ar
|
| 314 |
+
38 36 38 ar
|
| 315 |
+
39 37 39 ar
|
| 316 |
+
40 38 40 ar
|
| 317 |
+
41 39 41 ar
|
| 318 |
+
42 40 41 ar
|
| 319 |
+
43 41 42 1
|
| 320 |
+
44 44 43 1
|
| 321 |
+
45 45 44 1
|
| 322 |
+
46 44 47 1
|
| 323 |
+
47 45 46 2
|
| 324 |
+
48 49 45 am
|
| 325 |
+
49 47 48 1
|
| 326 |
+
50 50 49 1
|
| 327 |
+
51 51 50 1
|
| 328 |
+
52 50 53 1
|
| 329 |
+
53 51 52 2
|
| 330 |
+
54 61 51 am
|
| 331 |
+
55 53 54 1
|
| 332 |
+
56 54 55 1
|
| 333 |
+
57 55 56 1
|
| 334 |
+
58 56 57 ar
|
| 335 |
+
59 57 58 ar
|
| 336 |
+
60 57 59 ar
|
| 337 |
+
61 60 62 2
|
| 338 |
+
62 60 63 1
|
| 339 |
+
63 69 60 am
|
| 340 |
+
64 63 61 1
|
| 341 |
+
65 63 64 1
|
| 342 |
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66 63 68 1
|
| 343 |
+
67 64 67 1
|
| 344 |
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|
| 345 |
+
69 67 65 1
|
| 346 |
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70 66 100 2
|
| 347 |
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71 70 69 1
|
| 348 |
+
72 71 70 1
|
| 349 |
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73 70 73 1
|
| 350 |
+
74 71 72 2
|
| 351 |
+
75 78 71 am
|
| 352 |
+
76 73 74 1
|
| 353 |
+
77 74 75 1
|
| 354 |
+
78 75 76 2
|
| 355 |
+
79 75 77 am
|
| 356 |
+
80 79 78 1
|
| 357 |
+
81 80 79 1
|
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+
82 79 82 1
|
| 359 |
+
83 80 81 2
|
| 360 |
+
84 86 80 am
|
| 361 |
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|
| 362 |
+
86 83 84 1
|
| 363 |
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87 83 85 1
|
| 364 |
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88 87 86 1
|
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89 88 87 1
|
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+
90 87 90 1
|
| 367 |
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91 88 89 2
|
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92 95 88 am
|
| 369 |
+
93 90 91 1
|
| 370 |
+
94 91 92 1
|
| 371 |
+
95 91 93 1
|
| 372 |
+
96 94 96 2
|
| 373 |
+
97 97 94 1
|
| 374 |
+
98 94 103 am
|
| 375 |
+
99 95 97 1
|
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+
100 97 98 1
|
| 377 |
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|
| 378 |
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102 98 101 1
|
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|
| 380 |
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|
| 381 |
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|
| 382 |
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|
| 383 |
+
107 104 107 1
|
| 384 |
+
108 105 106 2
|
| 385 |
+
109 105 111 am
|
| 386 |
+
110 107 108 1
|
| 387 |
+
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|
| 388 |
+
112 108 110 1
|
| 389 |
+
113 111 112 1
|
| 390 |
+
114 112 113 1
|
| 391 |
+
115 112 115 1
|
| 392 |
+
116 113 114 2
|
| 393 |
+
117 113 120 am
|
| 394 |
+
118 115 116 1
|
| 395 |
+
119 116 117 1
|
| 396 |
+
120 117 118 1
|
| 397 |
+
121 118 119 1
|
| 398 |
+
122 3 121 1
|
| 399 |
+
123 3 122 1
|
| 400 |
+
124 3 123 1
|
| 401 |
+
125 4 124 1
|
| 402 |
+
126 5 125 1
|
| 403 |
+
127 8 126 1
|
| 404 |
+
128 8 127 1
|
| 405 |
+
129 9 128 1
|
| 406 |
+
130 9 129 1
|
| 407 |
+
131 10 130 1
|
| 408 |
+
132 10 131 1
|
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+
133 11 132 1
|
| 410 |
+
134 13 133 1
|
| 411 |
+
135 13 134 1
|
| 412 |
+
136 14 135 1
|
| 413 |
+
137 14 136 1
|
| 414 |
+
138 15 137 1
|
| 415 |
+
139 16 138 1
|
| 416 |
+
140 19 139 1
|
| 417 |
+
141 20 140 1
|
| 418 |
+
142 20 141 1
|
| 419 |
+
143 21 142 1
|
| 420 |
+
144 21 143 1
|
| 421 |
+
145 21 144 1
|
| 422 |
+
146 22 145 1
|
| 423 |
+
147 22 146 1
|
| 424 |
+
148 22 147 1
|
| 425 |
+
149 23 148 1
|
| 426 |
+
150 24 149 1
|
| 427 |
+
151 27 150 1
|
| 428 |
+
152 28 151 1
|
| 429 |
+
153 28 152 1
|
| 430 |
+
154 29 153 1
|
| 431 |
+
155 29 154 1
|
| 432 |
+
156 29 155 1
|
| 433 |
+
157 30 156 1
|
| 434 |
+
158 30 157 1
|
| 435 |
+
159 30 158 1
|
| 436 |
+
160 31 159 1
|
| 437 |
+
161 32 160 1
|
| 438 |
+
162 35 161 1
|
| 439 |
+
163 35 162 1
|
| 440 |
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164 37 163 1
|
| 441 |
+
165 38 164 1
|
| 442 |
+
166 39 165 1
|
| 443 |
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167 40 166 1
|
| 444 |
+
168 42 167 1
|
| 445 |
+
169 43 168 1
|
| 446 |
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170 44 169 1
|
| 447 |
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171 47 170 1
|
| 448 |
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172 47 171 1
|
| 449 |
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173 48 172 1
|
| 450 |
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174 49 173 1
|
| 451 |
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175 50 174 1
|
| 452 |
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176 53 175 1
|
| 453 |
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177 53 176 1
|
| 454 |
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178 54 177 1
|
| 455 |
+
179 54 178 1
|
| 456 |
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180 55 179 1
|
| 457 |
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181 55 180 1
|
| 458 |
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182 56 181 1
|
| 459 |
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183 58 182 1
|
| 460 |
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184 58 183 1
|
| 461 |
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185 59 184 1
|
| 462 |
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186 59 185 1
|
| 463 |
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187 61 186 1
|
| 464 |
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188 64 187 1
|
| 465 |
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189 64 188 1
|
| 466 |
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190 65 189 1
|
| 467 |
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191 65 190 1
|
| 468 |
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192 66 191 1
|
| 469 |
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193 67 192 1
|
| 470 |
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194 67 193 1
|
| 471 |
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195 68 194 1
|
| 472 |
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196 68 195 1
|
| 473 |
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197 68 196 1
|
| 474 |
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198 69 197 1
|
| 475 |
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199 70 198 1
|
| 476 |
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200 73 199 1
|
| 477 |
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201 73 200 1
|
| 478 |
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202 74 201 1
|
| 479 |
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203 74 202 1
|
| 480 |
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204 77 203 1
|
| 481 |
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205 77 204 1
|
| 482 |
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206 78 205 1
|
| 483 |
+
207 79 206 1
|
| 484 |
+
208 82 207 1
|
| 485 |
+
209 82 208 1
|
| 486 |
+
210 83 209 1
|
| 487 |
+
211 84 210 1
|
| 488 |
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212 84 211 1
|
| 489 |
+
213 84 212 1
|
| 490 |
+
214 85 213 1
|
| 491 |
+
215 85 214 1
|
| 492 |
+
216 85 215 1
|
| 493 |
+
217 86 216 1
|
| 494 |
+
218 87 217 1
|
| 495 |
+
219 90 218 1
|
| 496 |
+
220 90 219 1
|
| 497 |
+
221 91 220 1
|
| 498 |
+
222 92 221 1
|
| 499 |
+
223 92 222 1
|
| 500 |
+
224 92 223 1
|
| 501 |
+
225 93 224 1
|
| 502 |
+
226 93 225 1
|
| 503 |
+
227 93 226 1
|
| 504 |
+
228 95 227 1
|
| 505 |
+
229 98 228 1
|
| 506 |
+
230 98 229 1
|
| 507 |
+
231 99 230 1
|
| 508 |
+
232 99 231 1
|
| 509 |
+
233 100 232 1
|
| 510 |
+
234 101 233 1
|
| 511 |
+
235 101 234 1
|
| 512 |
+
236 102 235 1
|
| 513 |
+
237 102 236 1
|
| 514 |
+
238 102 237 1
|
| 515 |
+
239 103 238 1
|
| 516 |
+
240 104 239 1
|
| 517 |
+
241 107 240 1
|
| 518 |
+
242 107 241 1
|
| 519 |
+
243 108 242 1
|
| 520 |
+
244 109 243 1
|
| 521 |
+
245 109 244 1
|
| 522 |
+
246 109 245 1
|
| 523 |
+
247 110 246 1
|
| 524 |
+
248 110 247 1
|
| 525 |
+
249 110 248 1
|
| 526 |
+
250 111 249 1
|
| 527 |
+
251 112 250 1
|
| 528 |
+
252 115 251 1
|
| 529 |
+
253 115 252 1
|
| 530 |
+
254 116 253 1
|
| 531 |
+
255 116 254 1
|
| 532 |
+
256 117 255 1
|
| 533 |
+
257 117 256 1
|
| 534 |
+
258 118 257 1
|
| 535 |
+
259 118 258 1
|
| 536 |
+
260 119 259 1
|
| 537 |
+
261 119 260 1
|
| 538 |
+
262 119 261 1
|
| 539 |
+
263 120 262 1
|
| 540 |
+
264 120 263 1
|
| 541 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 542 |
+
1 ACE 1
|
| 543 |
+
|
5zk9/5zk9_ligand.sdf
ADDED
|
@@ -0,0 +1,529 @@
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-59.3118 -35.9263 99.5774 H 0 0 0 0 0
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| 183 |
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| 184 |
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| 250 |
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| 252 |
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| 254 |
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| 260 |
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| 261 |
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| 263 |
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| 264 |
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| 265 |
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|
| 487 |
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|
| 488 |
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|
| 489 |
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|
| 490 |
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|
| 491 |
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|
| 492 |
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|
| 493 |
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|
| 494 |
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|
| 495 |
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|
| 496 |
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|
| 497 |
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|
| 498 |
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101232 1 0 0 0
|
| 499 |
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102233 1 0 0 0
|
| 500 |
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102234 1 0 0 0
|
| 501 |
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102235 1 0 0 0
|
| 502 |
+
103236 1 0 0 0
|
| 503 |
+
104237 1 0 0 0
|
| 504 |
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107238 1 0 0 0
|
| 505 |
+
107239 1 0 0 0
|
| 506 |
+
108240 1 0 0 0
|
| 507 |
+
109241 1 0 0 0
|
| 508 |
+
109242 1 0 0 0
|
| 509 |
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109243 1 0 0 0
|
| 510 |
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110244 1 0 0 0
|
| 511 |
+
110245 1 0 0 0
|
| 512 |
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110246 1 0 0 0
|
| 513 |
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111247 1 0 0 0
|
| 514 |
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112248 1 0 0 0
|
| 515 |
+
115249 1 0 0 0
|
| 516 |
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115250 1 0 0 0
|
| 517 |
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116251 1 0 0 0
|
| 518 |
+
116252 1 0 0 0
|
| 519 |
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117253 1 0 0 0
|
| 520 |
+
117254 1 0 0 0
|
| 521 |
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118255 1 0 0 0
|
| 522 |
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118256 1 0 0 0
|
| 523 |
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119257 1 0 0 0
|
| 524 |
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119258 1 0 0 0
|
| 525 |
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119259 1 0 0 0
|
| 526 |
+
120260 1 0 0 0
|
| 527 |
+
120261 1 0 0 0
|
| 528 |
+
M END
|
| 529 |
+
$$$$
|
5zk9/5zk9_protein_alphafold_aligned_tr_fix.pdb
ADDED
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5zk9/5zk9_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
See raw diff
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5zk9/5zk9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
5zk9/5zk9_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,368 @@
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|
| 1 |
+
COMPND 5zk9_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 4.581 0.709 11.583 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 5.554 0.747 10.839 1.00 0.00 O
|
| 4 |
+
HETATM 3 C2 UNL 1 4.620 1.243 12.991 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 3.373 0.154 11.223 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 3.100 -0.247 9.834 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 1.643 0.171 9.551 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 0.951 0.705 10.418 1.00 0.00 O
|
| 9 |
+
HETATM 8 C5 UNL 1 3.322 -1.748 9.625 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 4.808 -2.145 9.751 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 5.088 -3.552 9.225 1.00 0.00 C
|
| 12 |
+
HETATM 11 N2 UNL 1 4.544 -4.567 10.106 1.00 0.00 N
|
| 13 |
+
HETATM 12 C8 UNL 1 4.308 -5.820 9.667 1.00 0.00 C
|
| 14 |
+
HETATM 13 N3 UNL 1 4.546 -6.238 8.480 1.00 0.00 N
|
| 15 |
+
HETATM 14 N4 UNL 1 3.805 -6.615 10.633 1.00 0.00 N
|
| 16 |
+
HETATM 15 N5 UNL 1 1.172 -0.063 8.279 1.00 0.00 N
|
| 17 |
+
HETATM 16 C9 UNL 1 -0.083 0.540 7.834 1.00 0.00 C
|
| 18 |
+
HETATM 17 C10 UNL 1 -0.718 -0.343 6.733 1.00 0.00 C
|
| 19 |
+
HETATM 18 O3 UNL 1 -0.056 -0.818 5.818 1.00 0.00 O
|
| 20 |
+
HETATM 19 C11 UNL 1 0.137 2.010 7.389 1.00 0.00 C
|
| 21 |
+
HETATM 20 C12 UNL 1 -1.176 2.656 6.903 1.00 0.00 C
|
| 22 |
+
HETATM 21 C13 UNL 1 1.252 2.147 6.347 1.00 0.00 C
|
| 23 |
+
HETATM 22 C14 UNL 1 -1.062 4.161 6.703 1.00 0.00 C
|
| 24 |
+
HETATM 23 N6 UNL 1 -2.090 -0.514 6.852 1.00 0.00 N
|
| 25 |
+
HETATM 24 C15 UNL 1 -2.795 -1.509 6.041 1.00 0.00 C
|
| 26 |
+
HETATM 25 C16 UNL 1 -2.939 -1.064 4.548 1.00 0.00 C
|
| 27 |
+
HETATM 26 O4 UNL 1 -3.126 0.095 4.192 1.00 0.00 O
|
| 28 |
+
HETATM 27 C17 UNL 1 -4.179 -1.850 6.676 1.00 0.00 C
|
| 29 |
+
HETATM 28 C18 UNL 1 -4.827 -3.082 6.015 1.00 0.00 C
|
| 30 |
+
HETATM 29 C19 UNL 1 -5.134 -0.646 6.663 1.00 0.00 C
|
| 31 |
+
HETATM 30 C20 UNL 1 -6.067 -3.593 6.741 1.00 0.00 C
|
| 32 |
+
HETATM 31 N7 UNL 1 -2.948 -2.127 3.665 1.00 0.00 N
|
| 33 |
+
HETATM 32 C21 UNL 1 -2.921 -1.932 2.215 1.00 0.00 C
|
| 34 |
+
HETATM 33 C22 UNL 1 -4.272 -1.331 1.794 1.00 0.00 C
|
| 35 |
+
HETATM 34 O5 UNL 1 -5.344 -1.745 2.231 1.00 0.00 O
|
| 36 |
+
HETATM 35 C23 UNL 1 -2.747 -3.252 1.437 1.00 0.00 C
|
| 37 |
+
HETATM 36 C24 UNL 1 -1.759 -4.209 2.053 1.00 0.00 C
|
| 38 |
+
HETATM 37 C25 UNL 1 -2.206 -5.399 2.642 1.00 0.00 C
|
| 39 |
+
HETATM 38 C26 UNL 1 -0.400 -3.903 2.093 1.00 0.00 C
|
| 40 |
+
HETATM 39 C27 UNL 1 -1.316 -6.258 3.291 1.00 0.00 C
|
| 41 |
+
HETATM 40 C28 UNL 1 0.502 -4.770 2.738 1.00 0.00 C
|
| 42 |
+
HETATM 41 C29 UNL 1 0.033 -5.929 3.336 1.00 0.00 C
|
| 43 |
+
HETATM 42 O6 UNL 1 0.936 -6.727 3.973 1.00 0.00 O
|
| 44 |
+
HETATM 43 N8 UNL 1 -4.207 -0.303 0.883 1.00 0.00 N
|
| 45 |
+
HETATM 44 C30 UNL 1 -5.414 0.462 0.568 1.00 0.00 C
|
| 46 |
+
HETATM 45 C31 UNL 1 -5.164 1.316 -0.692 1.00 0.00 C
|
| 47 |
+
HETATM 46 O7 UNL 1 -5.385 0.889 -1.829 1.00 0.00 O
|
| 48 |
+
HETATM 47 C32 UNL 1 -5.879 1.310 1.760 1.00 0.00 C
|
| 49 |
+
HETATM 48 O8 UNL 1 -4.786 2.063 2.310 1.00 0.00 O
|
| 50 |
+
HETATM 49 N9 UNL 1 -4.552 2.528 -0.463 1.00 0.00 N
|
| 51 |
+
HETATM 50 C33 UNL 1 -3.890 3.277 -1.537 1.00 0.00 C
|
| 52 |
+
HETATM 51 C34 UNL 1 -2.483 2.648 -1.724 1.00 0.00 C
|
| 53 |
+
HETATM 52 O9 UNL 1 -2.224 1.546 -1.244 1.00 0.00 O
|
| 54 |
+
HETATM 53 C35 UNL 1 -3.951 4.767 -1.188 1.00 0.00 C
|
| 55 |
+
HETATM 54 C36 UNL 1 -3.925 5.693 -2.411 1.00 0.00 C
|
| 56 |
+
HETATM 55 C37 UNL 1 -4.897 6.876 -2.286 1.00 0.00 C
|
| 57 |
+
HETATM 56 N10 UNL 1 -6.266 6.429 -2.489 1.00 0.00 N
|
| 58 |
+
HETATM 57 C38 UNL 1 -7.303 7.216 -2.844 1.00 0.00 C
|
| 59 |
+
HETATM 58 N11 UNL 1 -7.251 8.361 -3.422 1.00 0.00 N
|
| 60 |
+
HETATM 59 N12 UNL 1 -8.502 6.679 -2.561 1.00 0.00 N
|
| 61 |
+
HETATM 60 C39 UNL 1 0.520 3.479 -1.363 1.00 0.00 C
|
| 62 |
+
HETATM 61 N13 UNL 1 -1.605 3.336 -2.562 1.00 0.00 N
|
| 63 |
+
HETATM 62 O10 UNL 1 -0.136 4.131 -0.546 1.00 0.00 O
|
| 64 |
+
HETATM 63 C40 UNL 1 -0.155 2.962 -2.690 1.00 0.00 C
|
| 65 |
+
HETATM 64 C41 UNL 1 0.432 3.655 -3.944 1.00 0.00 C
|
| 66 |
+
HETATM 65 C42 UNL 1 0.580 3.928 -6.456 1.00 0.00 C
|
| 67 |
+
HETATM 66 C43 UNL 1 1.560 3.047 -7.180 1.00 0.00 C
|
| 68 |
+
HETATM 67 C44 UNL 1 -0.144 3.207 -5.299 1.00 0.00 C
|
| 69 |
+
HETATM 68 C45 UNL 1 -0.002 1.454 -2.823 1.00 0.00 C
|
| 70 |
+
HETATM 69 N14 UNL 1 1.815 3.223 -0.998 1.00 0.00 N
|
| 71 |
+
HETATM 70 C46 UNL 1 3.002 2.945 -1.801 1.00 0.00 C
|
| 72 |
+
HETATM 71 C47 UNL 1 4.171 2.299 -0.982 1.00 0.00 C
|
| 73 |
+
HETATM 72 O11 UNL 1 5.239 2.899 -0.814 1.00 0.00 O
|
| 74 |
+
HETATM 73 C48 UNL 1 3.485 4.283 -2.401 1.00 0.00 C
|
| 75 |
+
HETATM 74 C49 UNL 1 4.594 4.134 -3.450 1.00 0.00 C
|
| 76 |
+
HETATM 75 C50 UNL 1 4.629 5.328 -4.376 1.00 0.00 C
|
| 77 |
+
HETATM 76 O12 UNL 1 3.618 5.879 -4.805 1.00 0.00 O
|
| 78 |
+
HETATM 77 N15 UNL 1 5.872 5.719 -4.785 1.00 0.00 N
|
| 79 |
+
HETATM 78 N16 UNL 1 4.123 1.027 -0.502 1.00 0.00 N
|
| 80 |
+
HETATM 79 C51 UNL 1 3.037 0.145 -0.073 1.00 0.00 C
|
| 81 |
+
HETATM 80 C52 UNL 1 2.216 -0.500 -1.198 1.00 0.00 C
|
| 82 |
+
HETATM 81 O13 UNL 1 1.044 -0.834 -1.046 1.00 0.00 O
|
| 83 |
+
HETATM 82 C53 UNL 1 2.144 0.817 1.000 1.00 0.00 C
|
| 84 |
+
HETATM 83 C54 UNL 1 1.422 -0.154 1.950 1.00 0.00 C
|
| 85 |
+
HETATM 84 C55 UNL 1 2.362 -0.790 2.974 1.00 0.00 C
|
| 86 |
+
HETATM 85 C56 UNL 1 0.313 0.620 2.664 1.00 0.00 C
|
| 87 |
+
HETATM 86 N17 UNL 1 2.810 -0.935 -2.360 1.00 0.00 N
|
| 88 |
+
HETATM 87 C57 UNL 1 4.026 -1.736 -2.364 1.00 0.00 C
|
| 89 |
+
HETATM 88 C58 UNL 1 4.591 -2.076 -3.777 1.00 0.00 C
|
| 90 |
+
HETATM 89 O14 UNL 1 5.204 -3.137 -3.941 1.00 0.00 O
|
| 91 |
+
HETATM 90 C59 UNL 1 3.708 -3.062 -1.610 1.00 0.00 C
|
| 92 |
+
HETATM 91 C60 UNL 1 4.926 -3.708 -0.912 1.00 0.00 C
|
| 93 |
+
HETATM 92 C61 UNL 1 4.751 -3.681 0.615 1.00 0.00 C
|
| 94 |
+
HETATM 93 C62 UNL 1 5.086 -5.167 -1.349 1.00 0.00 C
|
| 95 |
+
HETATM 94 C63 UNL 1 2.892 -2.144 -6.316 1.00 0.00 C
|
| 96 |
+
HETATM 95 N18 UNL 1 4.662 -1.210 -4.844 1.00 0.00 N
|
| 97 |
+
HETATM 96 O15 UNL 1 3.588 -3.109 -6.608 1.00 0.00 O
|
| 98 |
+
HETATM 97 C64 UNL 1 3.531 -0.823 -5.747 1.00 0.00 C
|
| 99 |
+
HETATM 98 C65 UNL 1 4.103 -0.148 -7.038 1.00 0.00 C
|
| 100 |
+
HETATM 99 C66 UNL 1 3.943 2.316 -7.763 1.00 0.00 C
|
| 101 |
+
HETATM 100 C67 UNL 1 2.900 3.078 -6.997 1.00 0.00 C
|
| 102 |
+
HETATM 101 C68 UNL 1 4.693 1.267 -6.910 1.00 0.00 C
|
| 103 |
+
HETATM 102 C69 UNL 1 2.529 0.125 -5.119 1.00 0.00 C
|
| 104 |
+
HETATM 103 N19 UNL 1 1.539 -2.092 -6.604 1.00 0.00 N
|
| 105 |
+
HETATM 104 C70 UNL 1 0.903 -3.187 -7.340 1.00 0.00 C
|
| 106 |
+
HETATM 105 C71 UNL 1 0.830 -2.744 -8.824 1.00 0.00 C
|
| 107 |
+
HETATM 106 O16 UNL 1 1.317 -3.396 -9.740 1.00 0.00 O
|
| 108 |
+
HETATM 107 C72 UNL 1 -0.522 -3.464 -6.836 1.00 0.00 C
|
| 109 |
+
HETATM 108 C73 UNL 1 -0.603 -4.308 -5.554 1.00 0.00 C
|
| 110 |
+
HETATM 109 C74 UNL 1 0.100 -3.665 -4.358 1.00 0.00 C
|
| 111 |
+
HETATM 110 C75 UNL 1 -2.073 -4.583 -5.211 1.00 0.00 C
|
| 112 |
+
HETATM 111 N20 UNL 1 0.118 -1.573 -9.036 1.00 0.00 N
|
| 113 |
+
HETATM 112 C76 UNL 1 -0.115 -1.044 -10.380 1.00 0.00 C
|
| 114 |
+
HETATM 113 C77 UNL 1 0.912 0.042 -10.746 1.00 0.00 C
|
| 115 |
+
HETATM 114 O17 UNL 1 0.612 1.098 -11.294 1.00 0.00 O
|
| 116 |
+
HETATM 115 C78 UNL 1 -1.588 -0.637 -10.552 1.00 0.00 C
|
| 117 |
+
HETATM 116 C79 UNL 1 -2.211 0.346 -9.546 1.00 0.00 C
|
| 118 |
+
HETATM 117 C80 UNL 1 -1.865 1.811 -9.824 1.00 0.00 C
|
| 119 |
+
HETATM 118 C81 UNL 1 -2.691 2.823 -9.037 1.00 0.00 C
|
| 120 |
+
HETATM 119 N21 UNL 1 -4.109 2.793 -9.455 1.00 0.00 N1+
|
| 121 |
+
HETATM 120 N22 UNL 1 2.213 -0.266 -10.467 1.00 0.00 N
|
| 122 |
+
HETATM 121 H1 UNL 1 5.262 0.602 13.595 1.00 0.00 H
|
| 123 |
+
HETATM 122 H2 UNL 1 5.021 2.254 12.972 1.00 0.00 H
|
| 124 |
+
HETATM 123 H3 UNL 1 3.629 1.273 13.445 1.00 0.00 H
|
| 125 |
+
HETATM 124 H4 UNL 1 2.551 0.420 11.759 1.00 0.00 H
|
| 126 |
+
HETATM 125 H5 UNL 1 3.745 0.334 9.167 1.00 0.00 H
|
| 127 |
+
HETATM 126 H6 UNL 1 2.731 -2.316 10.349 1.00 0.00 H
|
| 128 |
+
HETATM 127 H7 UNL 1 2.962 -2.031 8.631 1.00 0.00 H
|
| 129 |
+
HETATM 128 H8 UNL 1 5.413 -1.445 9.160 1.00 0.00 H
|
| 130 |
+
HETATM 129 H9 UNL 1 5.130 -2.065 10.795 1.00 0.00 H
|
| 131 |
+
HETATM 130 H10 UNL 1 6.175 -3.687 9.151 1.00 0.00 H
|
| 132 |
+
HETATM 131 H11 UNL 1 4.681 -3.642 8.209 1.00 0.00 H
|
| 133 |
+
HETATM 132 H12 UNL 1 3.938 -4.245 10.848 1.00 0.00 H
|
| 134 |
+
HETATM 133 H13 UNL 1 4.275 -7.214 8.376 1.00 0.00 H
|
| 135 |
+
HETATM 134 H14 UNL 1 3.807 -7.604 10.429 1.00 0.00 H
|
| 136 |
+
HETATM 135 H15 UNL 1 4.161 -6.415 11.559 1.00 0.00 H
|
| 137 |
+
HETATM 136 H16 UNL 1 1.787 -0.423 7.552 1.00 0.00 H
|
| 138 |
+
HETATM 137 H17 UNL 1 -0.765 0.545 8.694 1.00 0.00 H
|
| 139 |
+
HETATM 138 H18 UNL 1 0.468 2.572 8.274 1.00 0.00 H
|
| 140 |
+
HETATM 139 H19 UNL 1 -1.511 2.196 5.963 1.00 0.00 H
|
| 141 |
+
HETATM 140 H20 UNL 1 -1.960 2.480 7.652 1.00 0.00 H
|
| 142 |
+
HETATM 141 H21 UNL 1 2.204 1.765 6.726 1.00 0.00 H
|
| 143 |
+
HETATM 142 H22 UNL 1 1.428 3.192 6.069 1.00 0.00 H
|
| 144 |
+
HETATM 143 H23 UNL 1 1.007 1.593 5.439 1.00 0.00 H
|
| 145 |
+
HETATM 144 H24 UNL 1 -0.652 4.645 7.596 1.00 0.00 H
|
| 146 |
+
HETATM 145 H25 UNL 1 -0.418 4.406 5.852 1.00 0.00 H
|
| 147 |
+
HETATM 146 H26 UNL 1 -2.051 4.584 6.503 1.00 0.00 H
|
| 148 |
+
HETATM 147 H27 UNL 1 -2.474 -0.329 7.766 1.00 0.00 H
|
| 149 |
+
HETATM 148 H28 UNL 1 -2.170 -2.411 6.059 1.00 0.00 H
|
| 150 |
+
HETATM 149 H29 UNL 1 -3.991 -2.102 7.728 1.00 0.00 H
|
| 151 |
+
HETATM 150 H30 UNL 1 -4.100 -3.906 5.981 1.00 0.00 H
|
| 152 |
+
HETATM 151 H31 UNL 1 -5.116 -2.854 4.981 1.00 0.00 H
|
| 153 |
+
HETATM 152 H32 UNL 1 -6.010 -0.844 7.294 1.00 0.00 H
|
| 154 |
+
HETATM 153 H33 UNL 1 -4.658 0.252 7.064 1.00 0.00 H
|
| 155 |
+
HETATM 154 H34 UNL 1 -5.494 -0.426 5.654 1.00 0.00 H
|
| 156 |
+
HETATM 155 H35 UNL 1 -5.828 -3.908 7.759 1.00 0.00 H
|
| 157 |
+
HETATM 156 H36 UNL 1 -6.857 -2.837 6.769 1.00 0.00 H
|
| 158 |
+
HETATM 157 H37 UNL 1 -6.468 -4.453 6.200 1.00 0.00 H
|
| 159 |
+
HETATM 158 H38 UNL 1 -2.668 -3.037 4.017 1.00 0.00 H
|
| 160 |
+
HETATM 159 H39 UNL 1 -2.104 -1.238 1.998 1.00 0.00 H
|
| 161 |
+
HETATM 160 H40 UNL 1 -3.714 -3.767 1.335 1.00 0.00 H
|
| 162 |
+
HETATM 161 H41 UNL 1 -2.435 -3.025 0.409 1.00 0.00 H
|
| 163 |
+
HETATM 162 H42 UNL 1 -3.265 -5.663 2.626 1.00 0.00 H
|
| 164 |
+
HETATM 163 H43 UNL 1 -0.017 -2.995 1.638 1.00 0.00 H
|
| 165 |
+
HETATM 164 H44 UNL 1 -1.681 -7.176 3.740 1.00 0.00 H
|
| 166 |
+
HETATM 165 H45 UNL 1 1.557 -4.520 2.785 1.00 0.00 H
|
| 167 |
+
HETATM 166 H46 UNL 1 0.465 -7.420 4.471 1.00 0.00 H
|
| 168 |
+
HETATM 167 H47 UNL 1 -3.318 0.020 0.499 1.00 0.00 H
|
| 169 |
+
HETATM 168 H48 UNL 1 -6.218 -0.239 0.323 1.00 0.00 H
|
| 170 |
+
HETATM 169 H49 UNL 1 -6.656 2.022 1.459 1.00 0.00 H
|
| 171 |
+
HETATM 170 H50 UNL 1 -6.288 0.691 2.564 1.00 0.00 H
|
| 172 |
+
HETATM 171 H51 UNL 1 -4.242 1.427 2.827 1.00 0.00 H
|
| 173 |
+
HETATM 172 H52 UNL 1 -4.214 2.686 0.492 1.00 0.00 H
|
| 174 |
+
HETATM 173 H53 UNL 1 -4.445 3.080 -2.467 1.00 0.00 H
|
| 175 |
+
HETATM 174 H54 UNL 1 -3.142 5.045 -0.493 1.00 0.00 H
|
| 176 |
+
HETATM 175 H55 UNL 1 -4.878 4.953 -0.632 1.00 0.00 H
|
| 177 |
+
HETATM 176 H56 UNL 1 -4.143 5.139 -3.333 1.00 0.00 H
|
| 178 |
+
HETATM 177 H57 UNL 1 -2.911 6.103 -2.519 1.00 0.00 H
|
| 179 |
+
HETATM 178 H58 UNL 1 -4.623 7.610 -3.052 1.00 0.00 H
|
| 180 |
+
HETATM 179 H59 UNL 1 -4.799 7.361 -1.307 1.00 0.00 H
|
| 181 |
+
HETATM 180 H60 UNL 1 -6.539 5.611 -1.956 1.00 0.00 H
|
| 182 |
+
HETATM 181 H61 UNL 1 -6.284 8.635 -3.596 1.00 0.00 H
|
| 183 |
+
HETATM 182 H62 UNL 1 -8.605 6.339 -1.607 1.00 0.00 H
|
| 184 |
+
HETATM 183 H63 UNL 1 -9.242 7.345 -2.769 1.00 0.00 H
|
| 185 |
+
HETATM 184 H64 UNL 1 -1.748 4.335 -2.581 1.00 0.00 H
|
| 186 |
+
HETATM 185 H65 UNL 1 1.511 3.485 -3.991 1.00 0.00 H
|
| 187 |
+
HETATM 186 H66 UNL 1 0.286 4.742 -3.847 1.00 0.00 H
|
| 188 |
+
HETATM 187 H67 UNL 1 1.051 4.855 -6.113 1.00 0.00 H
|
| 189 |
+
HETATM 188 H68 UNL 1 -0.164 4.251 -7.205 1.00 0.00 H
|
| 190 |
+
HETATM 189 H69 UNL 1 1.149 2.385 -7.940 1.00 0.00 H
|
| 191 |
+
HETATM 190 H70 UNL 1 -0.058 2.123 -5.427 1.00 0.00 H
|
| 192 |
+
HETATM 191 H71 UNL 1 -1.212 3.455 -5.337 1.00 0.00 H
|
| 193 |
+
HETATM 192 H72 UNL 1 -0.134 0.977 -1.857 1.00 0.00 H
|
| 194 |
+
HETATM 193 H73 UNL 1 -0.724 1.023 -3.526 1.00 0.00 H
|
| 195 |
+
HETATM 194 H74 UNL 1 0.994 1.195 -3.173 1.00 0.00 H
|
| 196 |
+
HETATM 195 H75 UNL 1 2.011 3.620 -0.079 1.00 0.00 H
|
| 197 |
+
HETATM 196 H76 UNL 1 2.751 2.240 -2.589 1.00 0.00 H
|
| 198 |
+
HETATM 197 H77 UNL 1 3.865 4.945 -1.608 1.00 0.00 H
|
| 199 |
+
HETATM 198 H78 UNL 1 2.637 4.833 -2.817 1.00 0.00 H
|
| 200 |
+
HETATM 199 H79 UNL 1 5.575 4.004 -2.977 1.00 0.00 H
|
| 201 |
+
HETATM 200 H80 UNL 1 4.416 3.245 -4.067 1.00 0.00 H
|
| 202 |
+
HETATM 201 H81 UNL 1 6.696 5.486 -4.258 1.00 0.00 H
|
| 203 |
+
HETATM 202 H82 UNL 1 5.907 6.587 -5.313 1.00 0.00 H
|
| 204 |
+
HETATM 203 H83 UNL 1 5.054 0.761 -0.141 1.00 0.00 H
|
| 205 |
+
HETATM 204 H84 UNL 1 3.560 -0.689 0.400 1.00 0.00 H
|
| 206 |
+
HETATM 205 H85 UNL 1 1.374 1.391 0.487 1.00 0.00 H
|
| 207 |
+
HETATM 206 H86 UNL 1 2.738 1.520 1.600 1.00 0.00 H
|
| 208 |
+
HETATM 207 H87 UNL 1 0.955 -0.956 1.379 1.00 0.00 H
|
| 209 |
+
HETATM 208 H88 UNL 1 1.801 -1.419 3.674 1.00 0.00 H
|
| 210 |
+
HETATM 209 H89 UNL 1 3.107 -1.429 2.486 1.00 0.00 H
|
| 211 |
+
HETATM 210 H90 UNL 1 2.897 -0.031 3.561 1.00 0.00 H
|
| 212 |
+
HETATM 211 H91 UNL 1 -0.269 -0.041 3.311 1.00 0.00 H
|
| 213 |
+
HETATM 212 H92 UNL 1 0.731 1.424 3.275 1.00 0.00 H
|
| 214 |
+
HETATM 213 H93 UNL 1 -0.377 1.061 1.939 1.00 0.00 H
|
| 215 |
+
HETATM 214 H94 UNL 1 2.075 -1.406 -2.876 1.00 0.00 H
|
| 216 |
+
HETATM 215 H95 UNL 1 4.796 -1.176 -1.829 1.00 0.00 H
|
| 217 |
+
HETATM 216 H96 UNL 1 2.928 -2.902 -0.857 1.00 0.00 H
|
| 218 |
+
HETATM 217 H97 UNL 1 3.250 -3.768 -2.323 1.00 0.00 H
|
| 219 |
+
HETATM 218 H98 UNL 1 5.848 -3.163 -1.153 1.00 0.00 H
|
| 220 |
+
HETATM 219 H99 UNL 1 5.598 -4.168 1.110 1.00 0.00 H
|
| 221 |
+
HETATM 220 HA0 UNL 1 3.831 -4.202 0.915 1.00 0.00 H
|
| 222 |
+
HETATM 221 HA1 UNL 1 4.697 -2.654 0.998 1.00 0.00 H
|
| 223 |
+
HETATM 222 HA2 UNL 1 4.189 -5.761 -1.124 1.00 0.00 H
|
| 224 |
+
HETATM 223 HA3 UNL 1 5.278 -5.233 -2.424 1.00 0.00 H
|
| 225 |
+
HETATM 224 HA4 UNL 1 5.929 -5.643 -0.833 1.00 0.00 H
|
| 226 |
+
HETATM 225 HA5 UNL 1 5.331 -1.689 -5.451 1.00 0.00 H
|
| 227 |
+
HETATM 226 HA6 UNL 1 4.893 -0.790 -7.432 1.00 0.00 H
|
| 228 |
+
HETATM 227 HA7 UNL 1 3.318 -0.144 -7.806 1.00 0.00 H
|
| 229 |
+
HETATM 228 HA8 UNL 1 3.524 1.866 -8.673 1.00 0.00 H
|
| 230 |
+
HETATM 229 HA9 UNL 1 4.678 3.058 -8.102 1.00 0.00 H
|
| 231 |
+
HETATM 230 HB0 UNL 1 3.304 3.763 -6.257 1.00 0.00 H
|
| 232 |
+
HETATM 231 HB1 UNL 1 4.788 1.587 -5.866 1.00 0.00 H
|
| 233 |
+
HETATM 232 HB2 UNL 1 5.717 1.222 -7.307 1.00 0.00 H
|
| 234 |
+
HETATM 233 HB3 UNL 1 3.014 0.900 -4.529 1.00 0.00 H
|
| 235 |
+
HETATM 234 HB4 UNL 1 1.792 -0.398 -4.513 1.00 0.00 H
|
| 236 |
+
HETATM 235 HB5 UNL 1 1.933 0.616 -5.893 1.00 0.00 H
|
| 237 |
+
HETATM 236 HB6 UNL 1 0.986 -1.295 -6.348 1.00 0.00 H
|
| 238 |
+
HETATM 237 HB7 UNL 1 1.510 -4.099 -7.293 1.00 0.00 H
|
| 239 |
+
HETATM 238 HB8 UNL 1 -1.064 -2.519 -6.677 1.00 0.00 H
|
| 240 |
+
HETATM 239 HB9 UNL 1 -1.068 -3.995 -7.626 1.00 0.00 H
|
| 241 |
+
HETATM 240 HC0 UNL 1 -0.111 -5.275 -5.742 1.00 0.00 H
|
| 242 |
+
HETATM 241 HC1 UNL 1 -0.177 -2.613 -4.242 1.00 0.00 H
|
| 243 |
+
HETATM 242 HC2 UNL 1 -0.157 -4.184 -3.426 1.00 0.00 H
|
| 244 |
+
HETATM 243 HC3 UNL 1 1.187 -3.727 -4.462 1.00 0.00 H
|
| 245 |
+
HETATM 244 HC4 UNL 1 -2.154 -5.192 -4.303 1.00 0.00 H
|
| 246 |
+
HETATM 245 HC5 UNL 1 -2.622 -3.649 -5.048 1.00 0.00 H
|
| 247 |
+
HETATM 246 HC6 UNL 1 -2.562 -5.130 -6.025 1.00 0.00 H
|
| 248 |
+
HETATM 247 HC7 UNL 1 0.089 -0.918 -8.268 1.00 0.00 H
|
| 249 |
+
HETATM 248 HC8 UNL 1 0.061 -1.852 -11.103 1.00 0.00 H
|
| 250 |
+
HETATM 249 HC9 UNL 1 -1.744 -0.261 -11.570 1.00 0.00 H
|
| 251 |
+
HETATM 250 HD0 UNL 1 -2.176 -1.565 -10.489 1.00 0.00 H
|
| 252 |
+
HETATM 251 HD1 UNL 1 -1.938 0.087 -8.515 1.00 0.00 H
|
| 253 |
+
HETATM 252 HD2 UNL 1 -3.298 0.224 -9.613 1.00 0.00 H
|
| 254 |
+
HETATM 253 HD3 UNL 1 -1.975 2.021 -10.893 1.00 0.00 H
|
| 255 |
+
HETATM 254 HD4 UNL 1 -0.819 1.986 -9.558 1.00 0.00 H
|
| 256 |
+
HETATM 255 HD5 UNL 1 -2.333 3.840 -9.246 1.00 0.00 H
|
| 257 |
+
HETATM 256 HD6 UNL 1 -2.660 2.646 -7.959 1.00 0.00 H
|
| 258 |
+
HETATM 257 HD7 UNL 1 -4.618 3.616 -9.098 1.00 0.00 H
|
| 259 |
+
HETATM 258 HD8 UNL 1 -4.590 1.954 -9.118 1.00 0.00 H
|
| 260 |
+
HETATM 259 HD9 UNL 1 -4.207 2.810 -10.483 1.00 0.00 H
|
| 261 |
+
HETATM 260 HE0 UNL 1 2.479 -1.248 -10.442 1.00 0.00 H
|
| 262 |
+
HETATM 261 HE1 UNL 1 2.903 0.375 -10.847 1.00 0.00 H
|
| 263 |
+
CONECT 1 2 2 3 4
|
| 264 |
+
CONECT 3 121 122 123
|
| 265 |
+
CONECT 4 5 124
|
| 266 |
+
CONECT 5 6 8 125
|
| 267 |
+
CONECT 6 7 7 15
|
| 268 |
+
CONECT 8 9 126 127
|
| 269 |
+
CONECT 9 10 128 129
|
| 270 |
+
CONECT 10 11 130 131
|
| 271 |
+
CONECT 11 12 132
|
| 272 |
+
CONECT 12 13 13 14
|
| 273 |
+
CONECT 13 133
|
| 274 |
+
CONECT 14 134 135
|
| 275 |
+
CONECT 15 16 136
|
| 276 |
+
CONECT 16 17 19 137
|
| 277 |
+
CONECT 17 18 18 23
|
| 278 |
+
CONECT 19 20 21 138
|
| 279 |
+
CONECT 20 22 139 140
|
| 280 |
+
CONECT 21 141 142 143
|
| 281 |
+
CONECT 22 144 145 146
|
| 282 |
+
CONECT 23 24 147
|
| 283 |
+
CONECT 24 25 27 148
|
| 284 |
+
CONECT 25 26 26 31
|
| 285 |
+
CONECT 27 28 29 149
|
| 286 |
+
CONECT 28 30 150 151
|
| 287 |
+
CONECT 29 152 153 154
|
| 288 |
+
CONECT 30 155 156 157
|
| 289 |
+
CONECT 31 32 158
|
| 290 |
+
CONECT 32 33 35 159
|
| 291 |
+
CONECT 33 34 34 43
|
| 292 |
+
CONECT 35 36 160 161
|
| 293 |
+
CONECT 36 37 37 38
|
| 294 |
+
CONECT 37 39 162
|
| 295 |
+
CONECT 38 40 40 163
|
| 296 |
+
CONECT 39 41 41 164
|
| 297 |
+
CONECT 40 41 165
|
| 298 |
+
CONECT 41 42
|
| 299 |
+
CONECT 42 166
|
| 300 |
+
CONECT 43 44 167
|
| 301 |
+
CONECT 44 45 47 168
|
| 302 |
+
CONECT 45 46 46 49
|
| 303 |
+
CONECT 47 48 169 170
|
| 304 |
+
CONECT 48 171
|
| 305 |
+
CONECT 49 50 172
|
| 306 |
+
CONECT 50 51 53 173
|
| 307 |
+
CONECT 51 52 52 61
|
| 308 |
+
CONECT 53 54 174 175
|
| 309 |
+
CONECT 54 55 176 177
|
| 310 |
+
CONECT 55 56 178 179
|
| 311 |
+
CONECT 56 57 180
|
| 312 |
+
CONECT 57 58 58 59
|
| 313 |
+
CONECT 58 181
|
| 314 |
+
CONECT 59 182 183
|
| 315 |
+
CONECT 60 62 62 63 69
|
| 316 |
+
CONECT 61 63 184
|
| 317 |
+
CONECT 63 64 68
|
| 318 |
+
CONECT 64 67 185 186
|
| 319 |
+
CONECT 65 66 67 187 188
|
| 320 |
+
CONECT 66 100 100 189
|
| 321 |
+
CONECT 67 190 191
|
| 322 |
+
CONECT 68 192 193 194
|
| 323 |
+
CONECT 69 70 195
|
| 324 |
+
CONECT 70 71 73 196
|
| 325 |
+
CONECT 71 72 72 78
|
| 326 |
+
CONECT 73 74 197 198
|
| 327 |
+
CONECT 74 75 199 200
|
| 328 |
+
CONECT 75 76 76 77
|
| 329 |
+
CONECT 77 201 202
|
| 330 |
+
CONECT 78 79 203
|
| 331 |
+
CONECT 79 80 82 204
|
| 332 |
+
CONECT 80 81 81 86
|
| 333 |
+
CONECT 82 83 205 206
|
| 334 |
+
CONECT 83 84 85 207
|
| 335 |
+
CONECT 84 208 209 210
|
| 336 |
+
CONECT 85 211 212 213
|
| 337 |
+
CONECT 86 87 214
|
| 338 |
+
CONECT 87 88 90 215
|
| 339 |
+
CONECT 88 89 89 95
|
| 340 |
+
CONECT 90 91 216 217
|
| 341 |
+
CONECT 91 92 93 218
|
| 342 |
+
CONECT 92 219 220 221
|
| 343 |
+
CONECT 93 222 223 224
|
| 344 |
+
CONECT 94 96 96 97 103
|
| 345 |
+
CONECT 95 97 225
|
| 346 |
+
CONECT 97 98 102
|
| 347 |
+
CONECT 98 101 226 227
|
| 348 |
+
CONECT 99 100 101 228 229
|
| 349 |
+
CONECT 100 230
|
| 350 |
+
CONECT 101 231 232
|
| 351 |
+
CONECT 102 233 234 235
|
| 352 |
+
CONECT 103 104 236
|
| 353 |
+
CONECT 104 105 107 237
|
| 354 |
+
CONECT 105 106 106 111
|
| 355 |
+
CONECT 107 108 238 239
|
| 356 |
+
CONECT 108 109 110 240
|
| 357 |
+
CONECT 109 241 242 243
|
| 358 |
+
CONECT 110 244 245 246
|
| 359 |
+
CONECT 111 112 247
|
| 360 |
+
CONECT 112 113 115 248
|
| 361 |
+
CONECT 113 114 114 120
|
| 362 |
+
CONECT 115 116 249 250
|
| 363 |
+
CONECT 116 117 251 252
|
| 364 |
+
CONECT 117 118 253 254
|
| 365 |
+
CONECT 118 119 255 256
|
| 366 |
+
CONECT 119 257 258 259
|
| 367 |
+
CONECT 120 260 261
|
| 368 |
+
END
|
5zlf/5zlf_ligand.mol2
ADDED
|
@@ -0,0 +1,107 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:12:28 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zlf_ligand
|
| 7 |
+
44 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAY 64.8410 -4.4390 24.9730 C.ar 1 B29 0.0114
|
| 14 |
+
2 CAP 66.0110 -5.1550 25.2740 C.ar 1 B29 -0.0644
|
| 15 |
+
3 CAI 66.3380 -5.4320 26.5930 C.ar 1 B29 -0.0726
|
| 16 |
+
4 CAH 65.5020 -5.0020 27.6160 C.ar 1 B29 -0.0701
|
| 17 |
+
5 CAO 64.3460 -4.2940 27.3180 C.ar 1 B29 -0.0280
|
| 18 |
+
6 CAX 64.0160 -4.0120 25.9820 C.ar 1 B29 0.1262
|
| 19 |
+
7 OAT 62.9460 -3.3400 25.4020 O.3 1 B29 -0.2514
|
| 20 |
+
8 CBA 63.1150 -3.3510 24.0230 C.ar 1 B29 0.1352
|
| 21 |
+
9 CAZ 64.2830 -4.0280 23.7590 C.ar 1 B29 0.0129
|
| 22 |
+
10 CAQ 64.7140 -4.1970 22.4370 C.ar 1 B29 -0.0637
|
| 23 |
+
11 CAK 63.9700 -3.6890 21.3860 C.ar 1 B29 -0.0714
|
| 24 |
+
12 CAN 62.7920 -3.0060 21.6510 C.ar 1 B29 -0.0614
|
| 25 |
+
13 CAW 62.3490 -2.8380 22.9540 C.ar 1 B29 0.0156
|
| 26 |
+
14 CAV 61.1710 -2.1180 23.1140 C.ar 1 B29 -0.0273
|
| 27 |
+
15 CAR 60.9540 -1.0430 22.2650 C.ar 1 B29 -0.0551
|
| 28 |
+
16 CAM 60.2290 -2.4270 24.0820 C.ar 1 B29 -0.0632
|
| 29 |
+
17 CAJ 59.0790 -1.6560 24.1870 C.ar 1 B29 -0.0693
|
| 30 |
+
18 CAL 58.8690 -0.5810 23.3330 C.ar 1 B29 -0.0614
|
| 31 |
+
19 CAU 59.8070 -0.2730 22.3580 C.ar 1 B29 -0.0385
|
| 32 |
+
20 CAS 59.6250 0.9080 21.3950 C.3 1 B29 0.0411
|
| 33 |
+
21 CBB 58.2770 0.9720 20.6650 C.3 1 B29 0.2140
|
| 34 |
+
22 PBC 58.3510 2.3500 19.4120 P.3 1 B29 0.1121
|
| 35 |
+
23 OAD 59.2920 1.9680 18.2940 O.co2 1 B29 -0.5593
|
| 36 |
+
24 OAE 58.8420 3.6190 20.0660 O.co2 1 B29 -0.5593
|
| 37 |
+
25 OAA 56.9720 2.5830 18.8400 O.co2 1 B29 -0.5593
|
| 38 |
+
26 PBD 57.8770 -0.5990 19.7440 P.3 1 B29 0.1121
|
| 39 |
+
27 OAF 58.9730 -0.8990 18.7500 O.co2 1 B29 -0.5593
|
| 40 |
+
28 OAG 57.7250 -1.7610 20.6960 O.co2 1 B29 -0.5593
|
| 41 |
+
29 OAB 56.5760 -0.4040 19.0000 O.co2 1 B29 -0.5593
|
| 42 |
+
30 OAC 57.2550 1.2590 21.5800 O.3 1 B29 -0.3579
|
| 43 |
+
31 H1 66.6599 -5.4919 24.4737 H 1 B29 0.0584
|
| 44 |
+
32 H2 67.2428 -5.9821 26.8250 H 1 B29 0.0532
|
| 45 |
+
33 H3 65.7528 -5.2197 28.6479 H 1 B29 0.0578
|
| 46 |
+
34 H4 63.6963 -3.9579 28.1180 H 1 B29 0.0561
|
| 47 |
+
35 H5 65.6366 -4.7293 22.2355 H 1 B29 0.0589
|
| 48 |
+
36 H6 64.3052 -3.8238 20.3640 H 1 B29 0.0536
|
| 49 |
+
37 H7 62.2117 -2.5993 20.8307 H 1 B29 0.0586
|
| 50 |
+
38 H8 61.6970 -0.8008 21.5138 H 1 B29 0.0546
|
| 51 |
+
39 H9 60.3886 -3.2640 24.7520 H 1 B29 0.0553
|
| 52 |
+
40 H10 58.3388 -1.8951 24.9419 H 1 B29 0.0597
|
| 53 |
+
41 H11 57.9708 0.0184 23.4283 H 1 B29 0.0547
|
| 54 |
+
42 H12 60.4180 0.8492 20.6350 H 1 B29 0.0483
|
| 55 |
+
43 H13 59.7399 1.8364 21.9737 H 1 B29 0.0483
|
| 56 |
+
44 H14 57.2054 0.5641 22.2258 H 1 B29 0.2134
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 ar
|
| 59 |
+
2 1 6 ar
|
| 60 |
+
3 1 9 1
|
| 61 |
+
4 2 3 ar
|
| 62 |
+
5 3 4 ar
|
| 63 |
+
6 4 5 ar
|
| 64 |
+
7 5 6 ar
|
| 65 |
+
8 6 7 1
|
| 66 |
+
9 7 8 1
|
| 67 |
+
10 8 9 ar
|
| 68 |
+
11 8 13 ar
|
| 69 |
+
12 9 10 ar
|
| 70 |
+
13 10 11 ar
|
| 71 |
+
14 11 12 ar
|
| 72 |
+
15 12 13 ar
|
| 73 |
+
16 13 14 1
|
| 74 |
+
17 14 15 ar
|
| 75 |
+
18 14 16 ar
|
| 76 |
+
19 15 19 ar
|
| 77 |
+
20 16 17 ar
|
| 78 |
+
21 17 18 ar
|
| 79 |
+
22 18 19 ar
|
| 80 |
+
23 19 20 1
|
| 81 |
+
24 20 21 1
|
| 82 |
+
25 21 22 1
|
| 83 |
+
26 21 26 1
|
| 84 |
+
27 21 30 1
|
| 85 |
+
28 22 23 ar
|
| 86 |
+
29 22 24 ar
|
| 87 |
+
30 22 25 ar
|
| 88 |
+
31 26 27 ar
|
| 89 |
+
32 26 28 ar
|
| 90 |
+
33 26 29 ar
|
| 91 |
+
34 2 31 1
|
| 92 |
+
35 3 32 1
|
| 93 |
+
36 4 33 1
|
| 94 |
+
37 5 34 1
|
| 95 |
+
38 10 35 1
|
| 96 |
+
39 11 36 1
|
| 97 |
+
40 12 37 1
|
| 98 |
+
41 15 38 1
|
| 99 |
+
42 16 39 1
|
| 100 |
+
43 17 40 1
|
| 101 |
+
44 18 41 1
|
| 102 |
+
45 20 42 1
|
| 103 |
+
46 20 43 1
|
| 104 |
+
47 30 44 1
|
| 105 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 106 |
+
1 B29 1
|
| 107 |
+
|
5zlf/5zlf_ligand.sdf
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
5zlf_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
64.8410 -4.4390 24.9730 C 0 0 0 0 0
|
| 6 |
+
66.0110 -5.1550 25.2740 C 0 0 0 0 0
|
| 7 |
+
66.3380 -5.4320 26.5930 C 0 0 0 0 0
|
| 8 |
+
65.5020 -5.0020 27.6160 C 0 0 0 0 0
|
| 9 |
+
64.3460 -4.2940 27.3180 C 0 0 0 0 0
|
| 10 |
+
64.0160 -4.0120 25.9820 C 0 0 0 0 0
|
| 11 |
+
62.9460 -3.3400 25.4020 O 0 0 0 0 0
|
| 12 |
+
63.1150 -3.3510 24.0230 C 0 0 0 0 0
|
| 13 |
+
64.2830 -4.0280 23.7590 C 0 0 0 0 0
|
| 14 |
+
64.7140 -4.1970 22.4370 C 0 0 0 0 0
|
| 15 |
+
63.9700 -3.6890 21.3860 C 0 0 0 0 0
|
| 16 |
+
62.7920 -3.0060 21.6510 C 0 0 0 0 0
|
| 17 |
+
62.3490 -2.8380 22.9540 C 0 0 0 0 0
|
| 18 |
+
61.1710 -2.1180 23.1140 C 0 0 0 0 0
|
| 19 |
+
60.9540 -1.0430 22.2650 C 0 0 0 0 0
|
| 20 |
+
60.2290 -2.4270 24.0820 C 0 0 0 0 0
|
| 21 |
+
59.0790 -1.6560 24.1870 C 0 0 0 0 0
|
| 22 |
+
58.8690 -0.5810 23.3330 C 0 0 0 0 0
|
| 23 |
+
59.8070 -0.2730 22.3580 C 0 0 0 0 0
|
| 24 |
+
59.6250 0.9080 21.3950 C 0 0 0 0 0
|
| 25 |
+
58.2770 0.9720 20.6650 C 0 0 0 0 0
|
| 26 |
+
58.3510 2.3500 19.4120 P 0 0 0 0 0
|
| 27 |
+
59.2920 1.9680 18.2940 O 0 0 0 0 0
|
| 28 |
+
58.8420 3.6190 20.0660 O 0 0 0 0 0
|
| 29 |
+
56.9720 2.5830 18.8400 O 0 0 0 0 0
|
| 30 |
+
57.8770 -0.5990 19.7440 P 0 0 0 0 0
|
| 31 |
+
58.9730 -0.8990 18.7500 O 0 0 0 0 0
|
| 32 |
+
57.7250 -1.7610 20.6960 O 0 0 0 0 0
|
| 33 |
+
56.5760 -0.4040 19.0000 O 0 0 0 0 0
|
| 34 |
+
57.2550 1.2590 21.5800 O 0 0 0 0 0
|
| 35 |
+
66.6635 -5.4937 24.4693 H 0 0 0 0 0
|
| 36 |
+
67.2478 -5.9852 26.8263 H 0 0 0 0 0
|
| 37 |
+
65.7542 -5.2209 28.6536 H 0 0 0 0 0
|
| 38 |
+
63.6927 -3.9560 28.1224 H 0 0 0 0 0
|
| 39 |
+
65.6417 -4.7322 22.2344 H 0 0 0 0 0
|
| 40 |
+
64.3071 -3.8246 20.3583 H 0 0 0 0 0
|
| 41 |
+
62.2085 -2.5971 20.8261 H 0 0 0 0 0
|
| 42 |
+
61.7011 -0.7995 21.5096 H 0 0 0 0 0
|
| 43 |
+
60.3895 -3.2687 24.7557 H 0 0 0 0 0
|
| 44 |
+
58.3347 -1.8965 24.9461 H 0 0 0 0 0
|
| 45 |
+
57.9659 0.0217 23.4289 H 0 0 0 0 0
|
| 46 |
+
60.3877 0.7973 20.6242 H 0 0 0 0 0
|
| 47 |
+
59.6906 1.8120 22.0004 H 0 0 0 0 0
|
| 48 |
+
58.9810 1.1611 17.8771 H 0 0 0 0 0
|
| 49 |
+
56.6589 1.7765 18.4239 H 0 0 0 0 0
|
| 50 |
+
57.0276 -1.5674 21.3267 H 0 0 0 0 0
|
| 51 |
+
55.8753 -0.2128 19.6277 H 0 0 0 0 0
|
| 52 |
+
56.4146 1.2977 21.1176 H 0 0 0 0 0
|
| 53 |
+
1 2 4 0 0 0
|
| 54 |
+
1 6 4 0 0 0
|
| 55 |
+
1 9 4 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
3 4 4 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
5 6 4 0 0 0
|
| 60 |
+
6 7 4 0 0 0
|
| 61 |
+
7 8 4 0 0 0
|
| 62 |
+
8 9 4 0 0 0
|
| 63 |
+
8 13 4 0 0 0
|
| 64 |
+
9 10 4 0 0 0
|
| 65 |
+
10 11 4 0 0 0
|
| 66 |
+
11 12 4 0 0 0
|
| 67 |
+
12 13 4 0 0 0
|
| 68 |
+
13 14 1 0 0 0
|
| 69 |
+
14 15 4 0 0 0
|
| 70 |
+
14 16 4 0 0 0
|
| 71 |
+
15 19 4 0 0 0
|
| 72 |
+
16 17 4 0 0 0
|
| 73 |
+
17 18 4 0 0 0
|
| 74 |
+
18 19 4 0 0 0
|
| 75 |
+
19 20 1 0 0 0
|
| 76 |
+
20 21 1 0 0 0
|
| 77 |
+
21 22 1 0 0 0
|
| 78 |
+
21 26 1 0 0 0
|
| 79 |
+
21 30 1 0 0 0
|
| 80 |
+
22 23 1 0 0 0
|
| 81 |
+
22 24 2 0 0 0
|
| 82 |
+
22 25 1 0 0 0
|
| 83 |
+
26 27 2 0 0 0
|
| 84 |
+
26 28 1 0 0 0
|
| 85 |
+
26 29 1 0 0 0
|
| 86 |
+
2 31 1 0 0 0
|
| 87 |
+
3 32 1 0 0 0
|
| 88 |
+
4 33 1 0 0 0
|
| 89 |
+
5 34 1 0 0 0
|
| 90 |
+
10 35 1 0 0 0
|
| 91 |
+
11 36 1 0 0 0
|
| 92 |
+
12 37 1 0 0 0
|
| 93 |
+
15 38 1 0 0 0
|
| 94 |
+
16 39 1 0 0 0
|
| 95 |
+
17 40 1 0 0 0
|
| 96 |
+
18 41 1 0 0 0
|
| 97 |
+
20 42 1 0 0 0
|
| 98 |
+
20 43 1 0 0 0
|
| 99 |
+
23 44 1 0 0 0
|
| 100 |
+
25 45 1 0 0 0
|
| 101 |
+
28 46 1 0 0 0
|
| 102 |
+
29 47 1 0 0 0
|
| 103 |
+
30 48 1 0 0 0
|
| 104 |
+
M END
|
| 105 |
+
$$$$
|
5zlf/5zlf_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zlf/5zlf_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zlf/5zlf_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
5zlf/5zlf_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 5zlf_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 5.016 -0.587 0.206 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 6.364 -0.867 0.065 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 7.340 0.052 0.396 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 6.942 1.280 0.881 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 5.599 1.561 1.022 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 4.610 0.648 0.693 1.00 0.00 C
|
| 8 |
+
HETATM 7 O1 UNL 1 3.297 0.660 0.729 1.00 0.00 O
|
| 9 |
+
HETATM 8 C7 UNL 1 2.780 -0.447 0.314 1.00 0.00 C
|
| 10 |
+
HETATM 9 C8 UNL 1 3.833 -1.269 -0.029 1.00 0.00 C
|
| 11 |
+
HETATM 10 C9 UNL 1 3.594 -2.531 -0.511 1.00 0.00 C
|
| 12 |
+
HETATM 11 C10 UNL 1 2.288 -2.970 -0.649 1.00 0.00 C
|
| 13 |
+
HETATM 12 C11 UNL 1 1.259 -2.124 -0.297 1.00 0.00 C
|
| 14 |
+
HETATM 13 C12 UNL 1 1.447 -0.849 0.191 1.00 0.00 C
|
| 15 |
+
HETATM 14 C13 UNL 1 0.355 0.034 0.559 1.00 0.00 C
|
| 16 |
+
HETATM 15 C14 UNL 1 -0.733 0.153 -0.279 1.00 0.00 C
|
| 17 |
+
HETATM 16 C15 UNL 1 0.334 0.777 1.713 1.00 0.00 C
|
| 18 |
+
HETATM 17 C16 UNL 1 -0.710 1.611 2.049 1.00 0.00 C
|
| 19 |
+
HETATM 18 C17 UNL 1 -1.811 1.732 1.204 1.00 0.00 C
|
| 20 |
+
HETATM 19 C18 UNL 1 -1.807 0.996 0.044 1.00 0.00 C
|
| 21 |
+
HETATM 20 C19 UNL 1 -2.956 1.115 -0.878 1.00 0.00 C
|
| 22 |
+
HETATM 21 C20 UNL 1 -4.032 0.086 -0.653 1.00 0.00 C
|
| 23 |
+
HETATM 22 P1 UNL 1 -4.684 0.248 1.015 1.00 0.00 P
|
| 24 |
+
HETATM 23 O2 UNL 1 -3.576 -0.097 2.213 1.00 0.00 O
|
| 25 |
+
HETATM 24 O3 UNL 1 -5.860 -0.710 1.203 1.00 0.00 O
|
| 26 |
+
HETATM 25 O4 UNL 1 -5.252 1.830 1.217 1.00 0.00 O
|
| 27 |
+
HETATM 26 P2 UNL 1 -5.367 0.322 -1.860 1.00 0.00 P
|
| 28 |
+
HETATM 27 O5 UNL 1 -5.594 1.788 -2.072 1.00 0.00 O
|
| 29 |
+
HETATM 28 O6 UNL 1 -4.918 -0.388 -3.342 1.00 0.00 O
|
| 30 |
+
HETATM 29 O7 UNL 1 -6.782 -0.402 -1.261 1.00 0.00 O
|
| 31 |
+
HETATM 30 O8 UNL 1 -3.510 -1.209 -0.784 1.00 0.00 O
|
| 32 |
+
HETATM 31 H1 UNL 1 6.653 -1.834 -0.316 1.00 0.00 H
|
| 33 |
+
HETATM 32 H2 UNL 1 8.402 -0.125 0.302 1.00 0.00 H
|
| 34 |
+
HETATM 33 H3 UNL 1 7.710 2.024 1.149 1.00 0.00 H
|
| 35 |
+
HETATM 34 H4 UNL 1 5.297 2.528 1.403 1.00 0.00 H
|
| 36 |
+
HETATM 35 H5 UNL 1 4.452 -3.137 -0.766 1.00 0.00 H
|
| 37 |
+
HETATM 36 H6 UNL 1 2.102 -3.968 -1.031 1.00 0.00 H
|
| 38 |
+
HETATM 37 H7 UNL 1 0.252 -2.493 -0.415 1.00 0.00 H
|
| 39 |
+
HETATM 38 H8 UNL 1 -0.778 -0.407 -1.205 1.00 0.00 H
|
| 40 |
+
HETATM 39 H9 UNL 1 1.179 0.690 2.372 1.00 0.00 H
|
| 41 |
+
HETATM 40 H10 UNL 1 -0.704 2.189 2.969 1.00 0.00 H
|
| 42 |
+
HETATM 41 H11 UNL 1 -2.602 2.402 1.512 1.00 0.00 H
|
| 43 |
+
HETATM 42 H12 UNL 1 -3.385 2.151 -0.859 1.00 0.00 H
|
| 44 |
+
HETATM 43 H13 UNL 1 -2.581 0.991 -1.918 1.00 0.00 H
|
| 45 |
+
HETATM 44 H14 UNL 1 -3.721 0.472 3.020 1.00 0.00 H
|
| 46 |
+
HETATM 45 H15 UNL 1 -5.515 2.190 0.330 1.00 0.00 H
|
| 47 |
+
HETATM 46 H16 UNL 1 -4.617 -1.321 -3.203 1.00 0.00 H
|
| 48 |
+
HETATM 47 H17 UNL 1 -6.618 -1.318 -0.962 1.00 0.00 H
|
| 49 |
+
HETATM 48 H18 UNL 1 -2.993 -1.476 0.020 1.00 0.00 H
|
| 50 |
+
CONECT 1 2 2 6 9
|
| 51 |
+
CONECT 2 3 31
|
| 52 |
+
CONECT 3 4 4 32
|
| 53 |
+
CONECT 4 5 33
|
| 54 |
+
CONECT 5 6 6 34
|
| 55 |
+
CONECT 6 7
|
| 56 |
+
CONECT 7 8
|
| 57 |
+
CONECT 8 9 9 13
|
| 58 |
+
CONECT 9 10
|
| 59 |
+
CONECT 10 11 11 35
|
| 60 |
+
CONECT 11 12 36
|
| 61 |
+
CONECT 12 13 13 37
|
| 62 |
+
CONECT 13 14
|
| 63 |
+
CONECT 14 15 15 16
|
| 64 |
+
CONECT 15 19 38
|
| 65 |
+
CONECT 16 17 17 39
|
| 66 |
+
CONECT 17 18 40
|
| 67 |
+
CONECT 18 19 19 41
|
| 68 |
+
CONECT 19 20
|
| 69 |
+
CONECT 20 21 42 43
|
| 70 |
+
CONECT 21 22 26 30
|
| 71 |
+
CONECT 22 23 24 24 25
|
| 72 |
+
CONECT 23 44
|
| 73 |
+
CONECT 25 45
|
| 74 |
+
CONECT 26 27 27 28 29
|
| 75 |
+
CONECT 28 46
|
| 76 |
+
CONECT 29 47
|
| 77 |
+
CONECT 30 48
|
| 78 |
+
END
|
5zml/5zml_ligand.mol2
ADDED
|
@@ -0,0 +1,578 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:17:02 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
5zml_ligand
|
| 7 |
+
280 282 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -33.5200 -3.8880 -1.5640 C.2 1 ACE 0.1751
|
| 14 |
+
2 O -33.1110 -4.7990 -0.8640 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 -34.8570 -3.2300 -1.2840 C.3 1 ACE 0.0258
|
| 16 |
+
4 N -32.8630 -3.4040 -2.6270 N.am 1 ACE -0.2658
|
| 17 |
+
5 CA -31.6020 -3.9140 -3.1800 C.3 1 ACE 0.1309
|
| 18 |
+
6 C -30.5270 -4.3150 -2.1570 C.2 1 ACE 0.2039
|
| 19 |
+
7 O -30.3610 -3.6560 -1.1350 O.2 1 ACE -0.3944
|
| 20 |
+
8 CB -31.0100 -2.8920 -4.1600 C.3 1 ACE -0.0122
|
| 21 |
+
9 CG -31.6700 -2.9070 -5.5270 C.3 1 ACE -0.0440
|
| 22 |
+
10 CD -31.3220 -1.6640 -6.3360 C.3 1 ACE -0.0124
|
| 23 |
+
11 CE -31.1430 -1.9820 -7.8160 C.3 1 ACE -0.0354
|
| 24 |
+
12 NZ -32.3150 -2.6770 -8.4130 N.4 1 ACE 0.2185
|
| 25 |
+
13 N -29.7830 -5.3810 -2.4680 N.am 1 ACE -0.2637
|
| 26 |
+
14 CA -28.7630 -5.9230 -1.5740 C.3 1 ACE 0.1310
|
| 27 |
+
15 C -27.3630 -5.5610 -2.0500 C.2 1 ACE 0.2039
|
| 28 |
+
16 O -26.9290 -6.0150 -3.1050 O.2 1 ACE -0.3944
|
| 29 |
+
17 CB -28.8920 -7.4470 -1.4850 C.3 1 ACE -0.0122
|
| 30 |
+
18 CG -30.1540 -7.9550 -0.7920 C.3 1 ACE -0.0440
|
| 31 |
+
19 CD -30.4350 -7.3140 0.5770 C.3 1 ACE -0.0124
|
| 32 |
+
20 CE -29.2490 -7.3200 1.5430 C.3 1 ACE -0.0354
|
| 33 |
+
21 NZ -29.5130 -6.5050 2.7650 N.4 1 ACE 0.2185
|
| 34 |
+
22 N -26.6830 -4.7250 -1.2750 N.am 1 ACE -0.2637
|
| 35 |
+
23 CA -25.2910 -4.3800 -1.5120 C.3 1 ACE 0.1311
|
| 36 |
+
24 C -24.4780 -4.8300 -0.3080 C.2 1 ACE 0.2040
|
| 37 |
+
25 O -24.8620 -4.6040 0.8490 O.2 1 ACE -0.3944
|
| 38 |
+
26 CB -25.1210 -2.8700 -1.7410 C.3 1 ACE -0.0092
|
| 39 |
+
27 CG -25.8000 -2.3600 -3.0120 C.3 1 ACE -0.0156
|
| 40 |
+
28 CD -26.1300 -0.8670 -2.9630 C.3 1 ACE 0.0627
|
| 41 |
+
29 NE -24.9240 -0.0370 -3.0240 N.pl3 1 ACE -0.2723
|
| 42 |
+
30 CZ -24.8440 1.2580 -2.6960 C.cat 1 ACE 0.2882
|
| 43 |
+
31 NH1 -25.9090 1.9320 -2.2540 N.pl3 1 ACE -0.2849
|
| 44 |
+
32 NH2 -23.6660 1.8840 -2.7990 N.pl3 1 ACE -0.2849
|
| 45 |
+
33 N -23.3540 -5.4710 -0.5790 N.am 1 ACE -0.2621
|
| 46 |
+
34 CA -22.4210 -5.8390 0.4580 C.3 1 ACE 0.1390
|
| 47 |
+
35 C -21.1020 -5.2080 0.1760 C.2 1 ACE 0.2058
|
| 48 |
+
36 O -20.6080 -5.2400 -0.9520 O.2 1 ACE -0.3942
|
| 49 |
+
37 CB -22.2640 -7.3530 0.5190 C.3 1 ACE 0.0163
|
| 50 |
+
38 CG -23.5290 -8.0610 0.8860 C.ar 1 ACE -0.0493
|
| 51 |
+
39 CD1 -23.9120 -8.2050 2.2210 C.ar 1 ACE -0.0685
|
| 52 |
+
40 CD2 -24.3540 -8.5990 -0.0920 C.ar 1 ACE -0.0685
|
| 53 |
+
41 CE1 -25.0850 -8.8450 2.5500 C.ar 1 ACE -0.0398
|
| 54 |
+
42 CE2 -25.5070 -9.2590 0.2330 C.ar 1 ACE -0.0398
|
| 55 |
+
43 CZ -25.8600 -9.3740 1.5670 C.ar 1 ACE 0.0805
|
| 56 |
+
44 OH -26.9880 -10.0300 1.8640 O.3 1 ACE -0.3376
|
| 57 |
+
45 N -20.5080 -4.6550 1.2220 N.am 1 ACE -0.2614
|
| 58 |
+
46 CA -19.1630 -4.1900 1.1460 C.3 1 ACE 0.1539
|
| 59 |
+
47 C -18.2710 -5.3800 1.0880 C.2 1 ACE 0.2062
|
| 60 |
+
48 O -18.6430 -6.4950 1.5110 O.2 1 ACE -0.3943
|
| 61 |
+
49 CB -18.7960 -3.3370 2.3770 C.3 1 ACE 0.0843
|
| 62 |
+
50 OG -18.8400 -4.1240 3.5580 O.3 1 ACE -0.3903
|
| 63 |
+
51 N -17.0810 -5.1270 0.6030 N.am 1 ACE -0.2637
|
| 64 |
+
52 CA -16.0410 -6.0980 0.6210 C.3 1 ACE 0.1308
|
| 65 |
+
53 C -15.8710 -6.6980 2.0290 C.2 1 ACE 0.2010
|
| 66 |
+
54 O -15.8370 -7.9140 2.1910 O.2 1 ACE -0.3947
|
| 67 |
+
55 CB -14.7620 -5.4210 0.2080 C.3 1 ACE -0.0092
|
| 68 |
+
56 CG -13.5930 -6.3360 0.1980 C.3 1 ACE -0.0156
|
| 69 |
+
57 CD -12.3260 -5.6060 -0.1210 C.3 1 ACE 0.0627
|
| 70 |
+
58 NE -11.2620 -6.5830 -0.1260 N.pl3 1 ACE -0.2723
|
| 71 |
+
59 CZ -10.5700 -6.9630 0.9440 C.cat 1 ACE 0.2882
|
| 72 |
+
60 NH1 -10.8190 -6.4510 2.1580 N.pl3 1 ACE -0.2849
|
| 73 |
+
61 NH2 -9.6170 -7.8820 0.7960 N.pl3 1 ACE -0.2849
|
| 74 |
+
62 C -16.6850 -7.1680 4.8630 C.2 1 ACE 0.2263
|
| 75 |
+
63 N -15.7780 -5.8070 3.0350 N.am 1 ACE -0.2743
|
| 76 |
+
64 O -16.2990 -8.2070 5.4200 O.2 1 ACE -0.3419
|
| 77 |
+
65 CA -15.6080 -6.1980 4.4390 C.3 1 ACE 0.1304
|
| 78 |
+
66 CB -15.6860 -4.9350 5.3200 C.3 1 ACE -0.0186
|
| 79 |
+
67 CD -16.8710 -5.4270 7.5350 C.3 1 ACE -0.0365
|
| 80 |
+
68 CE -16.5950 -5.7580 8.9920 C.2 1 ACE -0.0987
|
| 81 |
+
69 CG -15.5470 -5.1710 6.8350 C.3 1 ACE -0.0449
|
| 82 |
+
70 CB1 -14.2080 -6.8040 4.5500 C.3 1 ACE -0.0320
|
| 83 |
+
71 N -17.9210 -6.8610 4.5990 N.am 1 ACE -0.2627
|
| 84 |
+
72 CA -19.0730 -7.6880 4.9620 C.3 1 ACE 0.1332
|
| 85 |
+
73 C -18.9700 -9.0660 4.3320 C.2 1 ACE 0.2042
|
| 86 |
+
74 O -19.2920 -10.0820 4.9720 O.2 1 ACE -0.3944
|
| 87 |
+
75 CB -20.4060 -7.0890 4.4780 C.3 1 ACE 0.0047
|
| 88 |
+
76 CG -20.8220 -5.7540 5.0440 C.3 1 ACE 0.0413
|
| 89 |
+
77 CD -22.2040 -5.3390 4.5540 C.2 1 ACE 0.1737
|
| 90 |
+
78 OE1 -22.3450 -4.5900 3.5600 O.2 1 ACE -0.3973
|
| 91 |
+
79 NE2 -23.2340 -5.8120 5.2460 N.am 1 ACE -0.3009
|
| 92 |
+
80 N -18.5470 -9.1030 3.0640 N.am 1 ACE -0.2637
|
| 93 |
+
81 CA -18.4300 -10.3910 2.3780 C.3 1 ACE 0.1312
|
| 94 |
+
82 C -17.3830 -11.2650 3.0310 C.2 1 ACE 0.2039
|
| 95 |
+
83 O -17.6230 -12.4660 3.2270 O.2 1 ACE -0.3944
|
| 96 |
+
84 CB -18.1770 -10.2220 0.8650 C.3 1 ACE -0.0101
|
| 97 |
+
85 CG -19.3480 -9.5450 0.1300 C.3 1 ACE -0.0425
|
| 98 |
+
86 CD1 -18.9550 -9.1740 -1.2960 C.3 1 ACE -0.0625
|
| 99 |
+
87 CD2 -20.6200 -10.3980 0.0970 C.3 1 ACE -0.0625
|
| 100 |
+
88 N -16.2350 -10.6920 3.3690 N.am 1 ACE -0.2637
|
| 101 |
+
89 CA -15.1950 -11.4620 4.0250 C.3 1 ACE 0.1309
|
| 102 |
+
90 C -15.6690 -11.9530 5.4020 C.2 1 ACE 0.2010
|
| 103 |
+
91 O -15.5290 -13.1480 5.6930 O.2 1 ACE -0.3947
|
| 104 |
+
92 CB -13.8640 -10.7100 4.0730 C.3 1 ACE -0.0101
|
| 105 |
+
93 CG -13.1750 -10.3850 2.7370 C.3 1 ACE -0.0425
|
| 106 |
+
94 CD1 -11.8400 -9.6980 2.9940 C.3 1 ACE -0.0625
|
| 107 |
+
95 CD2 -12.9450 -11.6130 1.8630 C.3 1 ACE -0.0625
|
| 108 |
+
96 C -17.8160 -12.6290 7.4270 C.2 1 ACE 0.2265
|
| 109 |
+
97 N -16.3020 -11.0800 6.2160 N.am 1 ACE -0.2743
|
| 110 |
+
98 O -17.7640 -13.4980 8.3000 O.2 1 ACE -0.3419
|
| 111 |
+
99 CA -16.8410 -11.4460 7.5240 C.3 1 ACE 0.1304
|
| 112 |
+
100 CB -17.6510 -10.3200 8.1490 C.3 1 ACE -0.0186
|
| 113 |
+
101 CD -17.7790 -8.0260 9.0700 C.3 1 ACE -0.0365
|
| 114 |
+
102 CE -16.9920 -6.8680 9.6340 C.2 1 ACE -0.0987
|
| 115 |
+
103 CG -16.8390 -9.1520 8.6840 C.3 1 ACE -0.0449
|
| 116 |
+
104 CB1 -15.6510 -11.7960 8.4210 C.3 1 ACE -0.0320
|
| 117 |
+
105 N -18.6510 -12.6870 6.4420 N.am 1 ACE -0.2611
|
| 118 |
+
106 CA -19.6100 -13.7870 6.2860 C.3 1 ACE 0.1406
|
| 119 |
+
107 C -19.0110 -15.1180 5.8250 C.2 1 ACE 0.2061
|
| 120 |
+
108 O -19.7330 -16.1200 5.7390 O.2 1 ACE -0.3942
|
| 121 |
+
109 CB -20.7100 -13.3820 5.2940 C.3 1 ACE 0.0216
|
| 122 |
+
110 CG -21.7450 -12.4440 5.8530 C.ar 1 ACE -0.0385
|
| 123 |
+
111 CD1 -22.1620 -12.5090 7.1820 C.ar 1 ACE -0.0601
|
| 124 |
+
112 CD2 -22.3590 -11.5230 5.0160 C.ar 1 ACE -0.0601
|
| 125 |
+
113 CE1 -23.1080 -11.6390 7.6680 C.ar 1 ACE -0.0686
|
| 126 |
+
114 CE2 -23.3140 -10.6500 5.5000 C.ar 1 ACE -0.0686
|
| 127 |
+
115 CZ -23.6900 -10.7060 6.8250 C.ar 1 ACE -0.0687
|
| 128 |
+
116 N -17.7220 -15.1350 5.5220 N.am 1 ACE -0.2636
|
| 129 |
+
117 CA -17.0100 -16.3790 5.2650 C.3 1 ACE 0.1311
|
| 130 |
+
118 C -16.8250 -17.2120 6.5480 C.2 1 ACE 0.2033
|
| 131 |
+
119 O -16.8980 -18.4350 6.5150 O.2 1 ACE -0.3944
|
| 132 |
+
120 CB -15.6520 -16.0540 4.6370 C.3 1 ACE -0.0092
|
| 133 |
+
121 CG -14.9750 -17.2200 3.9520 C.3 1 ACE -0.0156
|
| 134 |
+
122 CD -13.6730 -16.7860 3.2990 C.3 1 ACE 0.0627
|
| 135 |
+
123 NE -13.1030 -17.8620 2.5000 N.pl3 1 ACE -0.2723
|
| 136 |
+
124 CZ -11.9600 -17.7900 1.8220 C.cat 1 ACE 0.2882
|
| 137 |
+
125 NH1 -11.2140 -16.6810 1.8400 N.pl3 1 ACE -0.2849
|
| 138 |
+
126 NH2 -11.5710 -18.8220 1.0900 N.pl3 1 ACE -0.2849
|
| 139 |
+
127 N -16.5920 -16.5340 7.6730 N.am 1 ACE -0.2698
|
| 140 |
+
128 CA -16.1940 -17.1760 8.9360 C.3 1 ACE 0.0916
|
| 141 |
+
129 C -17.1840 -18.2330 9.4210 C.2 1 ACE 0.0598
|
| 142 |
+
130 O -18.3940 -18.0130 9.3900 O.co2 1 ACE -0.5666
|
| 143 |
+
131 CB -16.0190 -16.1010 10.0140 C.3 1 ACE -0.0300
|
| 144 |
+
132 OXT -16.7810 -19.3140 9.8470 O.co2 1 ACE -0.5666
|
| 145 |
+
133 H1 -35.0379 -2.4374 -2.0250 H 1 ACE 0.0467
|
| 146 |
+
134 H2 -34.8463 -2.7928 -0.2747 H 1 ACE 0.0467
|
| 147 |
+
135 H3 -35.6568 -3.9824 -1.3493 H 1 ACE 0.0467
|
| 148 |
+
136 H4 -33.2721 -2.6174 -3.0895 H 1 ACE 0.1882
|
| 149 |
+
137 H5 -31.8528 -4.8222 -3.7476 H 1 ACE 0.0800
|
| 150 |
+
138 H6 -29.9400 -3.1126 -4.2882 H 1 ACE 0.0312
|
| 151 |
+
139 H7 -31.1281 -1.8873 -3.7280 H 1 ACE 0.0312
|
| 152 |
+
140 H8 -32.7611 -2.9523 -5.3953 H 1 ACE 0.0269
|
| 153 |
+
141 H9 -31.3298 -3.7967 -6.0771 H 1 ACE 0.0269
|
| 154 |
+
142 H10 -30.3852 -1.2376 -5.9479 H 1 ACE 0.0317
|
| 155 |
+
143 H11 -32.1329 -0.9290 -6.2256 H 1 ACE 0.0317
|
| 156 |
+
144 H12 -30.2590 -2.6265 -7.9305 H 1 ACE 0.0813
|
| 157 |
+
145 H13 -30.9821 -1.0390 -8.3591 H 1 ACE 0.0813
|
| 158 |
+
146 H14 -32.1367 -2.8591 -9.3883 H 1 ACE 0.1994
|
| 159 |
+
147 H15 -33.1325 -2.0941 -8.3240 H 1 ACE 0.1994
|
| 160 |
+
148 H16 -32.4699 -3.5488 -7.9313 H 1 ACE 0.1994
|
| 161 |
+
149 H17 -29.9311 -5.8267 -3.3509 H 1 ACE 0.1883
|
| 162 |
+
150 H18 -28.9150 -5.4949 -0.5722 H 1 ACE 0.0800
|
| 163 |
+
151 H19 -28.0224 -7.8300 -0.9309 H 1 ACE 0.0312
|
| 164 |
+
152 H20 -28.8809 -7.8495 -2.5086 H 1 ACE 0.0312
|
| 165 |
+
153 H21 -30.0529 -9.0408 -0.6480 H 1 ACE 0.0269
|
| 166 |
+
154 H22 -31.0121 -7.7505 -1.4491 H 1 ACE 0.0269
|
| 167 |
+
155 H23 -31.2633 -7.8631 1.0486 H 1 ACE 0.0317
|
| 168 |
+
156 H24 -30.7355 -6.2690 0.4105 H 1 ACE 0.0317
|
| 169 |
+
157 H25 -28.3692 -6.9089 1.0263 H 1 ACE 0.0813
|
| 170 |
+
158 H26 -29.0445 -8.3573 1.8465 H 1 ACE 0.0813
|
| 171 |
+
159 H27 -28.7080 -6.5373 3.3708 H 1 ACE 0.1994
|
| 172 |
+
160 H28 -30.3140 -6.8773 3.2506 H 1 ACE 0.1994
|
| 173 |
+
161 H29 -29.6952 -5.5499 2.4991 H 1 ACE 0.1994
|
| 174 |
+
162 H30 -27.1498 -4.3136 -0.4921 H 1 ACE 0.1883
|
| 175 |
+
163 H31 -24.9369 -4.9124 -2.4071 H 1 ACE 0.0800
|
| 176 |
+
164 H32 -24.0458 -2.6481 -1.8090 H 1 ACE 0.0313
|
| 177 |
+
165 H33 -25.5515 -2.3377 -0.8800 H 1 ACE 0.0313
|
| 178 |
+
166 H34 -26.7356 -2.9200 -3.1570 H 1 ACE 0.0301
|
| 179 |
+
167 H35 -25.1282 -2.5415 -3.8639 H 1 ACE 0.0301
|
| 180 |
+
168 H36 -26.6626 -0.6514 -2.0250 H 1 ACE 0.0689
|
| 181 |
+
169 H37 -26.7764 -0.6177 -3.8174 H 1 ACE 0.0689
|
| 182 |
+
170 H38 -24.0589 -0.4918 -3.3490 H 1 ACE 0.2642
|
| 183 |
+
171 H39 -25.8221 2.9284 -2.0078 H 1 ACE 0.2615
|
| 184 |
+
172 H40 -26.8172 1.4554 -2.1593 H 1 ACE 0.2615
|
| 185 |
+
173 H41 -22.8390 1.3726 -3.1388 H 1 ACE 0.2615
|
| 186 |
+
174 H42 -23.5861 2.8773 -2.5384 H 1 ACE 0.2615
|
| 187 |
+
175 H43 -23.1449 -5.7071 -1.5280 H 1 ACE 0.1885
|
| 188 |
+
176 H44 -22.7970 -5.4778 1.4266 H 1 ACE 0.0821
|
| 189 |
+
177 H45 -21.4972 -7.5952 1.2695 H 1 ACE 0.0453
|
| 190 |
+
178 H46 -21.9367 -7.7108 -0.4683 H 1 ACE 0.0453
|
| 191 |
+
179 H47 -23.2788 -7.8085 3.0064 H 1 ACE 0.0530
|
| 192 |
+
180 H48 -24.0787 -8.4939 -1.1352 H 1 ACE 0.0530
|
| 193 |
+
181 H49 -25.3890 -8.9267 3.5873 H 1 ACE 0.0525
|
| 194 |
+
182 H50 -26.1345 -9.6853 -0.5414 H 1 ACE 0.0525
|
| 195 |
+
183 H51 -27.1112 -10.0355 2.8059 H 1 ACE 0.2458
|
| 196 |
+
184 H52 -21.0120 -4.5619 2.0807 H 1 ACE 0.1884
|
| 197 |
+
185 H53 -19.0362 -3.5842 0.2367 H 1 ACE 0.0823
|
| 198 |
+
186 H54 -19.5116 -2.5066 2.4685 H 1 ACE 0.0606
|
| 199 |
+
187 H55 -17.7807 -2.9337 2.2484 H 1 ACE 0.0606
|
| 200 |
+
188 H56 -18.6117 -3.5842 4.3056 H 1 ACE 0.2097
|
| 201 |
+
189 H57 -16.8982 -4.2262 0.2090 H 1 ACE 0.1883
|
| 202 |
+
190 H58 -16.2806 -6.9038 -0.0884 H 1 ACE 0.0800
|
| 203 |
+
191 H59 -14.5577 -4.6005 0.9116 H 1 ACE 0.0313
|
| 204 |
+
192 H60 -14.8942 -5.0116 -0.8044 H 1 ACE 0.0313
|
| 205 |
+
193 H61 -13.7564 -7.1160 -0.5603 H 1 ACE 0.0301
|
| 206 |
+
194 H62 -13.4963 -6.8028 1.1893 H 1 ACE 0.0301
|
| 207 |
+
195 H63 -12.1301 -4.8389 0.6426 H 1 ACE 0.0689
|
| 208 |
+
196 H64 -12.4042 -5.1285 -1.1088 H 1 ACE 0.0689
|
| 209 |
+
197 H65 -11.0208 -7.0187 -1.0276 H 1 ACE 0.2642
|
| 210 |
+
198 H66 -10.2685 -6.7623 2.9710 H 1 ACE 0.2615
|
| 211 |
+
199 H67 -11.5608 -5.7464 2.2775 H 1 ACE 0.2615
|
| 212 |
+
200 H68 -9.4230 -8.2775 -0.1351 H 1 ACE 0.2615
|
| 213 |
+
201 H69 -9.0741 -8.1971 1.6126 H 1 ACE 0.2615
|
| 214 |
+
202 H70 -15.8272 -4.8328 2.8145 H 1 ACE 0.1839
|
| 215 |
+
203 H71 -16.6600 -4.4565 5.1401 H 1 ACE 0.0279
|
| 216 |
+
204 H72 -14.8799 -4.2546 5.0082 H 1 ACE 0.0279
|
| 217 |
+
205 H73 -17.5025 -4.5285 7.4726 H 1 ACE 0.0388
|
| 218 |
+
206 H74 -17.3865 -6.2717 7.0546 H 1 ACE 0.0388
|
| 219 |
+
207 H75 -16.0243 -5.0299 9.5666 H 1 ACE 0.0450
|
| 220 |
+
208 H76 -15.0826 -4.2809 7.2844 H 1 ACE 0.0284
|
| 221 |
+
209 H77 -14.8960 -6.0435 6.9927 H 1 ACE 0.0284
|
| 222 |
+
210 H78 -14.0252 -7.1169 5.5886 H 1 ACE 0.0242
|
| 223 |
+
211 H79 -13.4593 -6.0537 4.2560 H 1 ACE 0.0242
|
| 224 |
+
212 H80 -14.1327 -7.6772 3.8854 H 1 ACE 0.0242
|
| 225 |
+
213 H81 -18.0959 -6.0030 4.1160 H 1 ACE 0.1889
|
| 226 |
+
214 H82 -19.0970 -7.7853 6.0574 H 1 ACE 0.0803
|
| 227 |
+
215 H83 -21.1988 -7.8110 4.7232 H 1 ACE 0.0337
|
| 228 |
+
216 H84 -20.3380 -6.9759 3.3860 H 1 ACE 0.0337
|
| 229 |
+
217 H85 -20.0909 -4.9925 4.7349 H 1 ACE 0.0504
|
| 230 |
+
218 H86 -20.8388 -5.8220 6.1418 H 1 ACE 0.0504
|
| 231 |
+
219 H87 -24.1678 -5.5770 4.9762 H 1 ACE 0.1814
|
| 232 |
+
220 H88 -23.0758 -6.4032 6.0369 H 1 ACE 0.1814
|
| 233 |
+
221 H89 -18.3120 -8.2560 2.5872 H 1 ACE 0.1883
|
| 234 |
+
222 H90 -19.3963 -10.9052 2.4869 H 1 ACE 0.0800
|
| 235 |
+
223 H91 -18.0145 -11.2164 0.4238 H 1 ACE 0.0315
|
| 236 |
+
224 H92 -17.2749 -9.6078 0.7271 H 1 ACE 0.0315
|
| 237 |
+
225 H93 -19.5827 -8.6175 0.6728 H 1 ACE 0.0298
|
| 238 |
+
226 H94 -19.8075 -8.6930 -1.7979 H 1 ACE 0.0232
|
| 239 |
+
227 H95 -18.6708 -10.0830 -1.8463 H 1 ACE 0.0232
|
| 240 |
+
228 H96 -18.1033 -8.4783 -1.2724 H 1 ACE 0.0232
|
| 241 |
+
229 H97 -20.9072 -10.6680 1.1240 H 1 ACE 0.0232
|
| 242 |
+
230 H98 -20.4329 -11.3131 -0.4839 H 1 ACE 0.0232
|
| 243 |
+
231 H99 -21.4334 -9.8254 -0.3726 H 1 ACE 0.0232
|
| 244 |
+
232 H100 -16.0857 -9.7234 3.1703 H 1 ACE 0.1883
|
| 245 |
+
233 H101 -15.0238 -12.3586 3.4111 H 1 ACE 0.0800
|
| 246 |
+
234 H102 -13.1640 -11.3195 4.6633 H 1 ACE 0.0315
|
| 247 |
+
235 H103 -14.0448 -9.7557 4.5894 H 1 ACE 0.0315
|
| 248 |
+
236 H104 -13.8256 -9.6921 2.1833 H 1 ACE 0.0298
|
| 249 |
+
237 H105 -11.3545 -9.4694 2.0338 H 1 ACE 0.0232
|
| 250 |
+
238 H106 -11.1923 -10.3640 3.5829 H 1 ACE 0.0232
|
| 251 |
+
239 H107 -12.0092 -8.7645 3.5507 H 1 ACE 0.0232
|
| 252 |
+
240 H108 -13.9060 -12.1136 1.6739 H 1 ACE 0.0232
|
| 253 |
+
241 H109 -12.2650 -12.3075 2.3780 H 1 ACE 0.0232
|
| 254 |
+
242 H110 -12.4982 -11.3039 0.9066 H 1 ACE 0.0232
|
| 255 |
+
243 H111 -16.4071 -10.1346 5.9075 H 1 ACE 0.1839
|
| 256 |
+
244 H112 -18.2300 -10.7414 8.9839 H 1 ACE 0.0279
|
| 257 |
+
245 H113 -18.3397 -9.9323 7.3840 H 1 ACE 0.0279
|
| 258 |
+
246 H114 -18.3320 -7.6917 8.1798 H 1 ACE 0.0388
|
| 259 |
+
247 H115 -18.4890 -8.3878 9.8283 H 1 ACE 0.0388
|
| 260 |
+
248 H116 -16.7138 -6.9417 10.6843 H 1 ACE 0.0450
|
| 261 |
+
249 H117 -16.1438 -8.8008 7.9072 H 1 ACE 0.0284
|
| 262 |
+
250 H118 -16.2689 -9.4745 9.5677 H 1 ACE 0.0284
|
| 263 |
+
251 H119 -16.0153 -12.0785 9.4197 H 1 ACE 0.0242
|
| 264 |
+
252 H120 -14.9869 -10.9233 8.5063 H 1 ACE 0.0242
|
| 265 |
+
253 H121 -15.0957 -12.6378 7.9817 H 1 ACE 0.0242
|
| 266 |
+
254 H122 -18.6433 -11.9550 5.7608 H 1 ACE 0.1891
|
| 267 |
+
255 H123 -20.0717 -13.9567 7.2699 H 1 ACE 0.0825
|
| 268 |
+
256 H124 -21.2216 -14.2958 4.9575 H 1 ACE 0.0474
|
| 269 |
+
257 H125 -20.2319 -12.8914 4.4334 H 1 ACE 0.0474
|
| 270 |
+
258 H126 -21.7341 -13.2560 7.8407 H 1 ACE 0.0557
|
| 271 |
+
259 H127 -22.0854 -11.4881 3.9677 H 1 ACE 0.0557
|
| 272 |
+
260 H128 -23.3991 -11.6826 8.7113 H 1 ACE 0.0599
|
| 273 |
+
261 H129 -23.7675 -9.9212 4.8380 H 1 ACE 0.0599
|
| 274 |
+
262 H130 -24.4392 -10.0218 7.2065 H 1 ACE 0.0559
|
| 275 |
+
263 H131 -17.2238 -14.2696 5.4682 H 1 ACE 0.1883
|
| 276 |
+
264 H132 -17.5966 -16.9751 4.5505 H 1 ACE 0.0800
|
| 277 |
+
265 H133 -14.9852 -15.6904 5.4327 H 1 ACE 0.0313
|
| 278 |
+
266 H134 -15.8011 -15.2589 3.8917 H 1 ACE 0.0313
|
| 279 |
+
267 H135 -15.6472 -17.6239 3.1807 H 1 ACE 0.0301
|
| 280 |
+
268 H136 -14.7611 -18.0003 4.6972 H 1 ACE 0.0301
|
| 281 |
+
269 H137 -12.9554 -16.5016 4.0827 H 1 ACE 0.0689
|
| 282 |
+
270 H138 -13.8682 -15.9204 2.6489 H 1 ACE 0.0689
|
| 283 |
+
271 H139 -13.6256 -18.7485 2.4562 H 1 ACE 0.2642
|
| 284 |
+
272 H140 -10.3324 -16.6447 1.3087 H 1 ACE 0.2615
|
| 285 |
+
273 H141 -11.5208 -15.8627 2.3852 H 1 ACE 0.2615
|
| 286 |
+
274 H142 -12.1383 -19.6814 1.0689 H 1 ACE 0.2615
|
| 287 |
+
275 H143 -10.7010 -18.7656 0.5415 H 1 ACE 0.2615
|
| 288 |
+
276 H144 -16.6929 -15.5392 7.6573 H 1 ACE 0.1875
|
| 289 |
+
277 H145 -15.2258 -17.6718 8.7727 H 1 ACE 0.0723
|
| 290 |
+
278 H146 -15.7214 -16.5759 10.9605 H 1 ACE 0.0270
|
| 291 |
+
279 H147 -16.9693 -15.5655 10.1555 H 1 ACE 0.0270
|
| 292 |
+
280 H148 -15.2406 -15.3900 9.6999 H 1 ACE 0.0270
|
| 293 |
+
@<TRIPOS>BOND
|
| 294 |
+
1 1 2 2
|
| 295 |
+
2 1 3 1
|
| 296 |
+
3 4 1 am
|
| 297 |
+
4 5 4 1
|
| 298 |
+
5 6 5 1
|
| 299 |
+
6 5 8 1
|
| 300 |
+
7 6 7 2
|
| 301 |
+
8 13 6 am
|
| 302 |
+
9 8 9 1
|
| 303 |
+
10 9 10 1
|
| 304 |
+
11 10 11 1
|
| 305 |
+
12 11 12 1
|
| 306 |
+
13 14 13 1
|
| 307 |
+
14 15 14 1
|
| 308 |
+
15 14 17 1
|
| 309 |
+
16 15 16 2
|
| 310 |
+
17 22 15 am
|
| 311 |
+
18 17 18 1
|
| 312 |
+
19 18 19 1
|
| 313 |
+
20 19 20 1
|
| 314 |
+
21 20 21 1
|
| 315 |
+
22 23 22 1
|
| 316 |
+
23 24 23 1
|
| 317 |
+
24 23 26 1
|
| 318 |
+
25 24 25 2
|
| 319 |
+
26 33 24 am
|
| 320 |
+
27 26 27 1
|
| 321 |
+
28 27 28 1
|
| 322 |
+
29 28 29 1
|
| 323 |
+
30 29 30 ar
|
| 324 |
+
31 30 31 ar
|
| 325 |
+
32 30 32 ar
|
| 326 |
+
33 34 33 1
|
| 327 |
+
34 35 34 1
|
| 328 |
+
35 34 37 1
|
| 329 |
+
36 35 36 2
|
| 330 |
+
37 45 35 am
|
| 331 |
+
38 37 38 1
|
| 332 |
+
39 38 39 ar
|
| 333 |
+
40 38 40 ar
|
| 334 |
+
41 39 41 ar
|
| 335 |
+
42 40 42 ar
|
| 336 |
+
43 41 43 ar
|
| 337 |
+
44 42 43 ar
|
| 338 |
+
45 43 44 1
|
| 339 |
+
46 46 45 1
|
| 340 |
+
47 47 46 1
|
| 341 |
+
48 46 49 1
|
| 342 |
+
49 47 48 2
|
| 343 |
+
50 51 47 am
|
| 344 |
+
51 49 50 1
|
| 345 |
+
52 52 51 1
|
| 346 |
+
53 53 52 1
|
| 347 |
+
54 52 55 1
|
| 348 |
+
55 53 54 2
|
| 349 |
+
56 63 53 am
|
| 350 |
+
57 55 56 1
|
| 351 |
+
58 56 57 1
|
| 352 |
+
59 57 58 1
|
| 353 |
+
60 58 59 ar
|
| 354 |
+
61 59 60 ar
|
| 355 |
+
62 59 61 ar
|
| 356 |
+
63 62 64 2
|
| 357 |
+
64 62 65 1
|
| 358 |
+
65 71 62 am
|
| 359 |
+
66 65 63 1
|
| 360 |
+
67 65 66 1
|
| 361 |
+
68 65 70 1
|
| 362 |
+
69 66 69 1
|
| 363 |
+
70 67 68 1
|
| 364 |
+
71 69 67 1
|
| 365 |
+
72 68 102 2
|
| 366 |
+
73 72 71 1
|
| 367 |
+
74 73 72 1
|
| 368 |
+
75 72 75 1
|
| 369 |
+
76 73 74 2
|
| 370 |
+
77 80 73 am
|
| 371 |
+
78 75 76 1
|
| 372 |
+
79 76 77 1
|
| 373 |
+
80 77 78 2
|
| 374 |
+
81 77 79 am
|
| 375 |
+
82 81 80 1
|
| 376 |
+
83 82 81 1
|
| 377 |
+
84 81 84 1
|
| 378 |
+
85 82 83 2
|
| 379 |
+
86 88 82 am
|
| 380 |
+
87 84 85 1
|
| 381 |
+
88 85 86 1
|
| 382 |
+
89 85 87 1
|
| 383 |
+
90 89 88 1
|
| 384 |
+
91 90 89 1
|
| 385 |
+
92 89 92 1
|
| 386 |
+
93 90 91 2
|
| 387 |
+
94 97 90 am
|
| 388 |
+
95 92 93 1
|
| 389 |
+
96 93 94 1
|
| 390 |
+
97 93 95 1
|
| 391 |
+
98 96 98 2
|
| 392 |
+
99 99 96 1
|
| 393 |
+
100 96 105 am
|
| 394 |
+
101 97 99 1
|
| 395 |
+
102 99 100 1
|
| 396 |
+
103 99 104 1
|
| 397 |
+
104 100 103 1
|
| 398 |
+
105 102 101 1
|
| 399 |
+
106 101 103 1
|
| 400 |
+
107 105 106 1
|
| 401 |
+
108 106 107 1
|
| 402 |
+
109 106 109 1
|
| 403 |
+
110 107 108 2
|
| 404 |
+
111 107 116 am
|
| 405 |
+
112 109 110 1
|
| 406 |
+
113 110 111 ar
|
| 407 |
+
114 110 112 ar
|
| 408 |
+
115 111 113 ar
|
| 409 |
+
116 112 114 ar
|
| 410 |
+
117 113 115 ar
|
| 411 |
+
118 114 115 ar
|
| 412 |
+
119 116 117 1
|
| 413 |
+
120 117 118 1
|
| 414 |
+
121 117 120 1
|
| 415 |
+
122 118 119 2
|
| 416 |
+
123 118 127 am
|
| 417 |
+
124 120 121 1
|
| 418 |
+
125 121 122 1
|
| 419 |
+
126 122 123 1
|
| 420 |
+
127 123 124 ar
|
| 421 |
+
128 124 125 ar
|
| 422 |
+
129 124 126 ar
|
| 423 |
+
130 127 128 1
|
| 424 |
+
131 128 129 1
|
| 425 |
+
132 128 131 1
|
| 426 |
+
133 129 130 ar
|
| 427 |
+
134 129 132 ar
|
| 428 |
+
135 3 133 1
|
| 429 |
+
136 3 134 1
|
| 430 |
+
137 3 135 1
|
| 431 |
+
138 4 136 1
|
| 432 |
+
139 5 137 1
|
| 433 |
+
140 8 138 1
|
| 434 |
+
141 8 139 1
|
| 435 |
+
142 9 140 1
|
| 436 |
+
143 9 141 1
|
| 437 |
+
144 10 142 1
|
| 438 |
+
145 10 143 1
|
| 439 |
+
146 11 144 1
|
| 440 |
+
147 11 145 1
|
| 441 |
+
148 12 146 1
|
| 442 |
+
149 12 147 1
|
| 443 |
+
150 12 148 1
|
| 444 |
+
151 13 149 1
|
| 445 |
+
152 14 150 1
|
| 446 |
+
153 17 151 1
|
| 447 |
+
154 17 152 1
|
| 448 |
+
155 18 153 1
|
| 449 |
+
156 18 154 1
|
| 450 |
+
157 19 155 1
|
| 451 |
+
158 19 156 1
|
| 452 |
+
159 20 157 1
|
| 453 |
+
160 20 158 1
|
| 454 |
+
161 21 159 1
|
| 455 |
+
162 21 160 1
|
| 456 |
+
163 21 161 1
|
| 457 |
+
164 22 162 1
|
| 458 |
+
165 23 163 1
|
| 459 |
+
166 26 164 1
|
| 460 |
+
167 26 165 1
|
| 461 |
+
168 27 166 1
|
| 462 |
+
169 27 167 1
|
| 463 |
+
170 28 168 1
|
| 464 |
+
171 28 169 1
|
| 465 |
+
172 29 170 1
|
| 466 |
+
173 31 171 1
|
| 467 |
+
174 31 172 1
|
| 468 |
+
175 32 173 1
|
| 469 |
+
176 32 174 1
|
| 470 |
+
177 33 175 1
|
| 471 |
+
178 34 176 1
|
| 472 |
+
179 37 177 1
|
| 473 |
+
180 37 178 1
|
| 474 |
+
181 39 179 1
|
| 475 |
+
182 40 180 1
|
| 476 |
+
183 41 181 1
|
| 477 |
+
184 42 182 1
|
| 478 |
+
185 44 183 1
|
| 479 |
+
186 45 184 1
|
| 480 |
+
187 46 185 1
|
| 481 |
+
188 49 186 1
|
| 482 |
+
189 49 187 1
|
| 483 |
+
190 50 188 1
|
| 484 |
+
191 51 189 1
|
| 485 |
+
192 52 190 1
|
| 486 |
+
193 55 191 1
|
| 487 |
+
194 55 192 1
|
| 488 |
+
195 56 193 1
|
| 489 |
+
196 56 194 1
|
| 490 |
+
197 57 195 1
|
| 491 |
+
198 57 196 1
|
| 492 |
+
199 58 197 1
|
| 493 |
+
200 60 198 1
|
| 494 |
+
201 60 199 1
|
| 495 |
+
202 61 200 1
|
| 496 |
+
203 61 201 1
|
| 497 |
+
204 63 202 1
|
| 498 |
+
205 66 203 1
|
| 499 |
+
206 66 204 1
|
| 500 |
+
207 67 205 1
|
| 501 |
+
208 67 206 1
|
| 502 |
+
209 68 207 1
|
| 503 |
+
210 69 208 1
|
| 504 |
+
211 69 209 1
|
| 505 |
+
212 70 210 1
|
| 506 |
+
213 70 211 1
|
| 507 |
+
214 70 212 1
|
| 508 |
+
215 71 213 1
|
| 509 |
+
216 72 214 1
|
| 510 |
+
217 75 215 1
|
| 511 |
+
218 75 216 1
|
| 512 |
+
219 76 217 1
|
| 513 |
+
220 76 218 1
|
| 514 |
+
221 79 219 1
|
| 515 |
+
222 79 220 1
|
| 516 |
+
223 80 221 1
|
| 517 |
+
224 81 222 1
|
| 518 |
+
225 84 223 1
|
| 519 |
+
226 84 224 1
|
| 520 |
+
227 85 225 1
|
| 521 |
+
228 86 226 1
|
| 522 |
+
229 86 227 1
|
| 523 |
+
230 86 228 1
|
| 524 |
+
231 87 229 1
|
| 525 |
+
232 87 230 1
|
| 526 |
+
233 87 231 1
|
| 527 |
+
234 88 232 1
|
| 528 |
+
235 89 233 1
|
| 529 |
+
236 92 234 1
|
| 530 |
+
237 92 235 1
|
| 531 |
+
238 93 236 1
|
| 532 |
+
239 94 237 1
|
| 533 |
+
240 94 238 1
|
| 534 |
+
241 94 239 1
|
| 535 |
+
242 95 240 1
|
| 536 |
+
243 95 241 1
|
| 537 |
+
244 95 242 1
|
| 538 |
+
245 97 243 1
|
| 539 |
+
246 100 244 1
|
| 540 |
+
247 100 245 1
|
| 541 |
+
248 101 246 1
|
| 542 |
+
249 101 247 1
|
| 543 |
+
250 102 248 1
|
| 544 |
+
251 103 249 1
|
| 545 |
+
252 103 250 1
|
| 546 |
+
253 104 251 1
|
| 547 |
+
254 104 252 1
|
| 548 |
+
255 104 253 1
|
| 549 |
+
256 105 254 1
|
| 550 |
+
257 106 255 1
|
| 551 |
+
258 109 256 1
|
| 552 |
+
259 109 257 1
|
| 553 |
+
260 111 258 1
|
| 554 |
+
261 112 259 1
|
| 555 |
+
262 113 260 1
|
| 556 |
+
263 114 261 1
|
| 557 |
+
264 115 262 1
|
| 558 |
+
265 116 263 1
|
| 559 |
+
266 117 264 1
|
| 560 |
+
267 120 265 1
|
| 561 |
+
268 120 266 1
|
| 562 |
+
269 121 267 1
|
| 563 |
+
270 121 268 1
|
| 564 |
+
271 122 269 1
|
| 565 |
+
272 122 270 1
|
| 566 |
+
273 123 271 1
|
| 567 |
+
274 125 272 1
|
| 568 |
+
275 125 273 1
|
| 569 |
+
276 126 274 1
|
| 570 |
+
277 126 275 1
|
| 571 |
+
278 127 276 1
|
| 572 |
+
279 128 277 1
|
| 573 |
+
280 131 278 1
|
| 574 |
+
281 131 279 1
|
| 575 |
+
282 131 280 1
|
| 576 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 577 |
+
1 ACE 1
|
| 578 |
+
|
5zml/5zml_ligand.sdf
ADDED
|
@@ -0,0 +1,564 @@
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34175 1 0 0 0
|
| 460 |
+
37176 1 0 0 0
|
| 461 |
+
37177 1 0 0 0
|
| 462 |
+
39178 1 0 0 0
|
| 463 |
+
40179 1 0 0 0
|
| 464 |
+
41180 1 0 0 0
|
| 465 |
+
42181 1 0 0 0
|
| 466 |
+
44182 1 0 0 0
|
| 467 |
+
45183 1 0 0 0
|
| 468 |
+
46184 1 0 0 0
|
| 469 |
+
49185 1 0 0 0
|
| 470 |
+
49186 1 0 0 0
|
| 471 |
+
50187 1 0 0 0
|
| 472 |
+
51188 1 0 0 0
|
| 473 |
+
52189 1 0 0 0
|
| 474 |
+
55190 1 0 0 0
|
| 475 |
+
55191 1 0 0 0
|
| 476 |
+
56192 1 0 0 0
|
| 477 |
+
56193 1 0 0 0
|
| 478 |
+
57194 1 0 0 0
|
| 479 |
+
57195 1 0 0 0
|
| 480 |
+
58196 1 0 0 0
|
| 481 |
+
60197 1 0 0 0
|
| 482 |
+
60198 1 0 0 0
|
| 483 |
+
61199 1 0 0 0
|
| 484 |
+
63200 1 0 0 0
|
| 485 |
+
66201 1 0 0 0
|
| 486 |
+
66202 1 0 0 0
|
| 487 |
+
67203 1 0 0 0
|
| 488 |
+
67204 1 0 0 0
|
| 489 |
+
68205 1 0 0 0
|
| 490 |
+
69206 1 0 0 0
|
| 491 |
+
69207 1 0 0 0
|
| 492 |
+
70208 1 0 0 0
|
| 493 |
+
70209 1 0 0 0
|
| 494 |
+
70210 1 0 0 0
|
| 495 |
+
71211 1 0 0 0
|
| 496 |
+
72212 1 0 0 0
|
| 497 |
+
75213 1 0 0 0
|
| 498 |
+
75214 1 0 0 0
|
| 499 |
+
76215 1 0 0 0
|
| 500 |
+
76216 1 0 0 0
|
| 501 |
+
79217 1 0 0 0
|
| 502 |
+
79218 1 0 0 0
|
| 503 |
+
80219 1 0 0 0
|
| 504 |
+
81220 1 0 0 0
|
| 505 |
+
84221 1 0 0 0
|
| 506 |
+
84222 1 0 0 0
|
| 507 |
+
85223 1 0 0 0
|
| 508 |
+
86224 1 0 0 0
|
| 509 |
+
86225 1 0 0 0
|
| 510 |
+
86226 1 0 0 0
|
| 511 |
+
87227 1 0 0 0
|
| 512 |
+
87228 1 0 0 0
|
| 513 |
+
87229 1 0 0 0
|
| 514 |
+
88230 1 0 0 0
|
| 515 |
+
89231 1 0 0 0
|
| 516 |
+
92232 1 0 0 0
|
| 517 |
+
92233 1 0 0 0
|
| 518 |
+
93234 1 0 0 0
|
| 519 |
+
94235 1 0 0 0
|
| 520 |
+
94236 1 0 0 0
|
| 521 |
+
94237 1 0 0 0
|
| 522 |
+
95238 1 0 0 0
|
| 523 |
+
95239 1 0 0 0
|
| 524 |
+
95240 1 0 0 0
|
| 525 |
+
97241 1 0 0 0
|
| 526 |
+
100242 1 0 0 0
|
| 527 |
+
100243 1 0 0 0
|
| 528 |
+
101244 1 0 0 0
|
| 529 |
+
101245 1 0 0 0
|
| 530 |
+
102246 1 0 0 0
|
| 531 |
+
103247 1 0 0 0
|
| 532 |
+
103248 1 0 0 0
|
| 533 |
+
104249 1 0 0 0
|
| 534 |
+
104250 1 0 0 0
|
| 535 |
+
104251 1 0 0 0
|
| 536 |
+
105252 1 0 0 0
|
| 537 |
+
106253 1 0 0 0
|
| 538 |
+
109254 1 0 0 0
|
| 539 |
+
109255 1 0 0 0
|
| 540 |
+
111256 1 0 0 0
|
| 541 |
+
112257 1 0 0 0
|
| 542 |
+
113258 1 0 0 0
|
| 543 |
+
114259 1 0 0 0
|
| 544 |
+
115260 1 0 0 0
|
| 545 |
+
116261 1 0 0 0
|
| 546 |
+
117262 1 0 0 0
|
| 547 |
+
120263 1 0 0 0
|
| 548 |
+
120264 1 0 0 0
|
| 549 |
+
121265 1 0 0 0
|
| 550 |
+
121266 1 0 0 0
|
| 551 |
+
122267 1 0 0 0
|
| 552 |
+
122268 1 0 0 0
|
| 553 |
+
123269 1 0 0 0
|
| 554 |
+
125270 1 0 0 0
|
| 555 |
+
125271 1 0 0 0
|
| 556 |
+
126272 1 0 0 0
|
| 557 |
+
127273 1 0 0 0
|
| 558 |
+
128274 1 0 0 0
|
| 559 |
+
130275 1 0 0 0
|
| 560 |
+
131276 1 0 0 0
|
| 561 |
+
131277 1 0 0 0
|
| 562 |
+
131278 1 0 0 0
|
| 563 |
+
M END
|
| 564 |
+
$$$$
|