Add batch 192
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1d2s/1d2s_ligand.mol2 +121 -0
- 1d2s/1d2s_ligand.sdf +111 -0
- 1d2s/1d2s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1d2s/1d2s_protein_processed_fix.pdb +0 -0
- 1fao/1fao_ligand.mol2 +88 -0
- 1fao/1fao_ligand.sdf +94 -0
- 1fao/1fao_protein_esmfold_aligned_tr_fix.pdb +840 -0
- 1fao/1fao_protein_processed_fix.pdb +0 -0
- 1fkb/1fkb_ligand.mol2 +307 -0
- 1fkb/1fkb_ligand.sdf +297 -0
- 1fkb/1fkb_protein_esmfold_aligned_tr_fix.pdb +835 -0
- 1fkb/1fkb_protein_processed_fix.pdb +0 -0
- 1hk2/1hk2_ligand.mol2 +87 -0
- 1hk2/1hk2_ligand.sdf +79 -0
- 1hk2/1hk2_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hk2/1hk2_protein_processed_fix.pdb +0 -0
- 1htg/1htg_ligand.mol2 +227 -0
- 1htg/1htg_ligand.sdf +215 -0
- 1htg/1htg_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1htg/1htg_protein_processed_fix.pdb +0 -0
- 1hvy/1hvy_ligand.mol2 +122 -0
- 1hvy/1hvy_ligand.sdf +116 -0
- 1hvy/1hvy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hvy/1hvy_protein_processed_fix.pdb +0 -0
- 1hwr/1hwr_ligand.mol2 +138 -0
- 1hwr/1hwr_ligand.sdf +128 -0
- 1hwr/1hwr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1hwr/1hwr_protein_processed_fix.pdb +0 -0
- 1ijr/1ijr_ligand.mol2 +174 -0
- 1ijr/1ijr_ligand.sdf +170 -0
- 1ijr/1ijr_protein_esmfold_aligned_tr_fix.pdb +837 -0
- 1ijr/1ijr_protein_processed_fix.pdb +0 -0
- 1iq1/1iq1_ligand.mol2 +281 -0
- 1iq1/1iq1_ligand.sdf +267 -0
- 1iq1/1iq1_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1iq1/1iq1_protein_processed_fix.pdb +0 -0
- 1lek/1lek_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1lek/1lek_protein_processed_fix.pdb +0 -0
- 1m0q/1m0q_ligand.mol2 +84 -0
- 1m0q/1m0q_ligand.sdf +82 -0
- 1m0q/1m0q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1m0q/1m0q_protein_processed_fix.pdb +0 -0
- 1mnc/1mnc_ligand.mol2 +120 -0
- 1mnc/1mnc_ligand.sdf +110 -0
- 1mnc/1mnc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1mnc/1mnc_protein_processed_fix.pdb +0 -0
- 1n3w/1n3w_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1n3w/1n3w_protein_processed_fix.pdb +0 -0
- 1njd/1njd_ligand.mol2 +79 -0
- 1njd/1njd_ligand.sdf +73 -0
1d2s/1d2s_ligand.mol2
ADDED
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@@ -0,0 +1,121 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
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| 3 |
+
###
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| 4 |
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| 5 |
+
@<TRIPOS>MOLECULE
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| 6 |
+
1d2s_ligand
|
| 7 |
+
51 54 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
|
| 10 |
+
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| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 24.1170 10.0290 30.8710 C.3 1 DHT -0.0310
|
| 14 |
+
2 C2 25.6170 10.2080 30.7070 C.3 1 DHT 0.0216
|
| 15 |
+
3 C3 25.9240 11.6880 30.9260 C.2 1 DHT 0.1053
|
| 16 |
+
4 O3 26.7490 12.2160 30.1970 O.2 1 DHT -0.3916
|
| 17 |
+
5 C4 25.3280 12.3550 32.0980 C.3 1 DHT 0.0244
|
| 18 |
+
6 C5 23.8150 12.1130 32.2100 C.3 1 DHT -0.0194
|
| 19 |
+
7 C6 23.1680 12.8120 33.4110 C.3 1 DHT -0.0473
|
| 20 |
+
8 C7 21.6550 12.6940 33.3480 C.3 1 DHT -0.0493
|
| 21 |
+
9 C8 21.2150 11.2150 33.2530 C.3 1 DHT -0.0343
|
| 22 |
+
10 C9 21.9310 10.4950 32.0790 C.3 1 DHT -0.0320
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| 23 |
+
11 C10 23.4820 10.5860 32.1520 C.3 1 DHT -0.0219
|
| 24 |
+
12 C11 21.3950 9.0530 31.9520 C.3 1 DHT -0.0489
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| 25 |
+
13 C12 19.8950 8.8690 31.9120 C.3 1 DHT -0.0447
|
| 26 |
+
14 C13 19.2090 9.6180 33.0450 C.3 1 DHT -0.0030
|
| 27 |
+
15 C14 19.7140 11.0760 33.0650 C.3 1 DHT -0.0301
|
| 28 |
+
16 C15 18.8010 11.7140 34.1110 C.3 1 DHT -0.0470
|
| 29 |
+
17 C16 17.4270 11.0930 33.8070 C.3 1 DHT -0.0261
|
| 30 |
+
18 C17 17.7320 9.9090 32.8670 C.3 1 DHT 0.0609
|
| 31 |
+
19 O17 16.8630 8.8090 33.1480 O.3 1 DHT -0.3912
|
| 32 |
+
20 C18 19.4690 8.9360 34.4120 C.3 1 DHT -0.0569
|
| 33 |
+
21 C19 24.0060 9.8790 33.4240 C.3 1 DHT -0.0588
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| 34 |
+
22 H1 23.9067 8.9498 30.8393 H 1 DHT 0.0296
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| 35 |
+
23 H2 23.6292 10.5229 30.0177 H 1 DHT 0.0296
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| 36 |
+
24 H3 25.9238 9.9056 29.6949 H 1 DHT 0.0494
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| 37 |
+
25 H4 26.1524 9.5985 31.4499 H 1 DHT 0.0494
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| 38 |
+
26 H5 25.5064 13.4373 32.0159 H 1 DHT 0.0497
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| 39 |
+
27 H6 25.8143 11.9711 33.0069 H 1 DHT 0.0497
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| 40 |
+
28 H7 23.3627 12.5657 31.3153 H 1 DHT 0.0331
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| 41 |
+
29 H8 23.4480 13.8757 33.4040 H 1 DHT 0.0270
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| 42 |
+
30 H9 23.5286 12.3440 34.3389 H 1 DHT 0.0270
|
| 43 |
+
31 H10 21.2891 13.2351 32.4630 H 1 DHT 0.0268
|
| 44 |
+
32 H11 21.2219 13.1399 34.2555 H 1 DHT 0.0268
|
| 45 |
+
33 H12 21.4947 10.7173 34.1932 H 1 DHT 0.0306
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| 46 |
+
34 H13 21.6403 11.0222 31.1584 H 1 DHT 0.0309
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| 47 |
+
35 H14 21.7744 8.4830 32.8129 H 1 DHT 0.0268
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| 48 |
+
36 H15 21.8041 8.6296 31.0228 H 1 DHT 0.0268
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| 49 |
+
37 H16 19.6642 7.7972 32.0013 H 1 DHT 0.0271
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| 50 |
+
38 H17 19.5143 9.2474 30.9519 H 1 DHT 0.0271
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| 51 |
+
39 H18 19.4923 11.5400 32.0926 H 1 DHT 0.0310
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| 52 |
+
40 H19 18.7734 12.8076 33.9956 H 1 DHT 0.0269
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| 53 |
+
41 H20 19.1312 11.4609 35.1293 H 1 DHT 0.0269
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| 54 |
+
42 H21 16.7722 11.8240 33.3102 H 1 DHT 0.0290
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| 55 |
+
43 H22 16.9474 10.7403 34.7320 H 1 DHT 0.0290
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| 56 |
+
44 H23 17.5577 10.2136 31.8245 H 1 DHT 0.0599
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| 57 |
+
45 H24 17.0644 8.0898 32.5609 H 1 DHT 0.2098
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| 58 |
+
46 H25 20.5446 8.7334 34.5220 H 1 DHT 0.0236
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| 59 |
+
47 H26 18.9107 7.9895 34.4617 H 1 DHT 0.0236
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| 60 |
+
48 H27 19.1364 9.6009 35.2227 H 1 DHT 0.0236
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| 61 |
+
49 H28 25.1029 9.9531 33.4591 H 1 DHT 0.0235
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| 62 |
+
50 H29 23.7106 8.8196 33.4028 H 1 DHT 0.0235
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| 63 |
+
51 H30 23.5772 10.3615 34.3147 H 1 DHT 0.0235
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| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 2 1
|
| 66 |
+
2 1 11 1
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| 67 |
+
3 2 3 1
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| 68 |
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4 3 4 2
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| 69 |
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5 3 5 1
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| 70 |
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6 5 6 1
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| 71 |
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7 6 7 1
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| 72 |
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8 6 11 1
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| 73 |
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9 7 8 1
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| 74 |
+
10 8 9 1
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| 75 |
+
11 9 10 1
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| 76 |
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12 9 15 1
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| 77 |
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13 10 11 1
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| 78 |
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14 10 12 1
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| 79 |
+
15 11 21 1
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| 80 |
+
16 12 13 1
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| 81 |
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17 13 14 1
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| 82 |
+
18 14 15 1
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| 83 |
+
19 14 18 1
|
| 84 |
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20 14 20 1
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| 85 |
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21 15 16 1
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| 86 |
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22 16 17 1
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| 87 |
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23 17 18 1
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| 88 |
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24 18 19 1
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| 89 |
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25 1 22 1
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| 90 |
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26 1 23 1
|
| 91 |
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27 2 24 1
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| 92 |
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28 2 25 1
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| 93 |
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29 5 26 1
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| 94 |
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30 5 27 1
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| 95 |
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31 6 28 1
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| 96 |
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32 7 29 1
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| 97 |
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33 7 30 1
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| 98 |
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34 8 31 1
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| 99 |
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35 8 32 1
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| 100 |
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36 9 33 1
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| 101 |
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37 10 34 1
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| 102 |
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38 12 35 1
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| 103 |
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39 12 36 1
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| 104 |
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40 13 37 1
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| 105 |
+
41 13 38 1
|
| 106 |
+
42 15 39 1
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| 107 |
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43 16 40 1
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| 108 |
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44 16 41 1
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| 109 |
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45 17 42 1
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| 110 |
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46 17 43 1
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| 111 |
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47 18 44 1
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| 112 |
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48 19 45 1
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| 113 |
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49 20 46 1
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| 114 |
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50 20 47 1
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| 115 |
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51 20 48 1
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| 116 |
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52 21 49 1
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| 117 |
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53 21 50 1
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| 118 |
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54 21 51 1
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| 119 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 120 |
+
1 DHT 1
|
| 121 |
+
|
1d2s/1d2s_ligand.sdf
ADDED
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@@ -0,0 +1,111 @@
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| 1 |
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1d2s_ligand
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| 2 |
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-I-interpret-
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
24.1170 10.0290 30.8710 C 0 0 0 0 0
|
| 6 |
+
25.6170 10.2080 30.7070 C 0 0 0 0 0
|
| 7 |
+
25.9240 11.6880 30.9260 C 0 0 0 0 0
|
| 8 |
+
26.7490 12.2160 30.1970 O 0 0 0 0 0
|
| 9 |
+
25.3280 12.3550 32.0980 C 0 0 0 0 0
|
| 10 |
+
23.8150 12.1130 32.2100 C 0 0 0 0 0
|
| 11 |
+
23.1680 12.8120 33.4110 C 0 0 0 0 0
|
| 12 |
+
21.6550 12.6940 33.3480 C 0 0 0 0 0
|
| 13 |
+
21.2150 11.2150 33.2530 C 0 0 0 0 0
|
| 14 |
+
21.9310 10.4950 32.0790 C 0 0 0 0 0
|
| 15 |
+
23.4820 10.5860 32.1520 C 0 0 0 0 0
|
| 16 |
+
21.3950 9.0530 31.9520 C 0 0 0 0 0
|
| 17 |
+
19.8950 8.8690 31.9120 C 0 0 0 0 0
|
| 18 |
+
19.2090 9.6180 33.0450 C 0 0 0 0 0
|
| 19 |
+
19.7140 11.0760 33.0650 C 0 0 0 0 0
|
| 20 |
+
18.8010 11.7140 34.1110 C 0 0 0 0 0
|
| 21 |
+
17.4270 11.0930 33.8070 C 0 0 0 0 0
|
| 22 |
+
17.7320 9.9090 32.8670 C 0 0 0 0 0
|
| 23 |
+
16.8630 8.8090 33.1480 O 0 0 0 0 0
|
| 24 |
+
19.4690 8.9360 34.4120 C 0 0 0 0 0
|
| 25 |
+
24.0060 9.8790 33.4240 C 0 0 0 0 0
|
| 26 |
+
23.9482 8.9525 30.9002 H 0 0 0 0 0
|
| 27 |
+
23.6608 10.5814 30.0495 H 0 0 0 0 0
|
| 28 |
+
25.9338 9.8941 29.7124 H 0 0 0 0 0
|
| 29 |
+
26.1571 9.5940 31.4277 H 0 0 0 0 0
|
| 30 |
+
25.4890 13.4277 31.9911 H 0 0 0 0 0
|
| 31 |
+
25.7999 11.9471 32.9919 H 0 0 0 0 0
|
| 32 |
+
23.3617 12.5831 31.3373 H 0 0 0 0 0
|
| 33 |
+
23.4407 13.8672 33.3941 H 0 0 0 0 0
|
| 34 |
+
23.5210 12.3385 34.3271 H 0 0 0 0 0
|
| 35 |
+
21.3009 13.2207 32.4618 H 0 0 0 0 0
|
| 36 |
+
21.2336 13.1254 34.2560 H 0 0 0 0 0
|
| 37 |
+
21.4948 10.7513 34.1989 H 0 0 0 0 0
|
| 38 |
+
21.6895 11.0222 31.1560 H 0 0 0 0 0
|
| 39 |
+
21.7311 8.5342 32.8498 H 0 0 0 0 0
|
| 40 |
+
21.7619 8.6862 30.9934 H 0 0 0 0 0
|
| 41 |
+
19.6752 7.8067 32.0184 H 0 0 0 0 0
|
| 42 |
+
19.5247 9.2621 30.9652 H 0 0 0 0 0
|
| 43 |
+
19.6381 11.5985 32.1114 H 0 0 0 0 0
|
| 44 |
+
18.7919 12.8024 34.0523 H 0 0 0 0 0
|
| 45 |
+
19.1324 11.5208 35.1313 H 0 0 0 0 0
|
| 46 |
+
16.7482 11.8120 33.3484 H 0 0 0 0 0
|
| 47 |
+
16.9166 10.7707 34.7146 H 0 0 0 0 0
|
| 48 |
+
17.5401 10.1292 31.8169 H 0 0 0 0 0
|
| 49 |
+
15.9521 9.0791 33.0107 H 0 0 0 0 0
|
| 50 |
+
19.0839 7.9166 34.3871 H 0 0 0 0 0
|
| 51 |
+
20.5409 8.9161 34.6086 H 0 0 0 0 0
|
| 52 |
+
18.9644 9.4973 35.1984 H 0 0 0 0 0
|
| 53 |
+
23.5804 10.3580 34.3058 H 0 0 0 0 0
|
| 54 |
+
23.7126 8.8295 33.4018 H 0 0 0 0 0
|
| 55 |
+
25.0930 9.9531 33.4577 H 0 0 0 0 0
|
| 56 |
+
1 2 1 0 0 0
|
| 57 |
+
1 11 1 0 0 0
|
| 58 |
+
2 3 1 0 0 0
|
| 59 |
+
3 4 2 0 0 0
|
| 60 |
+
3 5 1 0 0 0
|
| 61 |
+
5 6 1 0 0 0
|
| 62 |
+
6 7 1 0 0 0
|
| 63 |
+
6 11 1 0 0 0
|
| 64 |
+
7 8 1 0 0 0
|
| 65 |
+
8 9 1 0 0 0
|
| 66 |
+
9 10 1 0 0 0
|
| 67 |
+
9 15 1 0 0 0
|
| 68 |
+
10 11 1 0 0 0
|
| 69 |
+
10 12 1 0 0 0
|
| 70 |
+
11 21 1 0 0 0
|
| 71 |
+
12 13 1 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
14 15 1 0 0 0
|
| 74 |
+
14 18 1 0 0 0
|
| 75 |
+
14 20 1 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
18 19 1 0 0 0
|
| 80 |
+
1 22 1 0 0 0
|
| 81 |
+
1 23 1 0 0 0
|
| 82 |
+
2 24 1 0 0 0
|
| 83 |
+
2 25 1 0 0 0
|
| 84 |
+
5 26 1 0 0 0
|
| 85 |
+
5 27 1 0 0 0
|
| 86 |
+
6 28 1 0 0 0
|
| 87 |
+
7 29 1 0 0 0
|
| 88 |
+
7 30 1 0 0 0
|
| 89 |
+
8 31 1 0 0 0
|
| 90 |
+
8 32 1 0 0 0
|
| 91 |
+
9 33 1 0 0 0
|
| 92 |
+
10 34 1 0 0 0
|
| 93 |
+
12 35 1 0 0 0
|
| 94 |
+
12 36 1 0 0 0
|
| 95 |
+
13 37 1 0 0 0
|
| 96 |
+
13 38 1 0 0 0
|
| 97 |
+
15 39 1 0 0 0
|
| 98 |
+
16 40 1 0 0 0
|
| 99 |
+
16 41 1 0 0 0
|
| 100 |
+
17 42 1 0 0 0
|
| 101 |
+
17 43 1 0 0 0
|
| 102 |
+
18 44 1 0 0 0
|
| 103 |
+
19 45 1 0 0 0
|
| 104 |
+
20 46 1 0 0 0
|
| 105 |
+
20 47 1 0 0 0
|
| 106 |
+
20 48 1 0 0 0
|
| 107 |
+
21 49 1 0 0 0
|
| 108 |
+
21 50 1 0 0 0
|
| 109 |
+
21 51 1 0 0 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
1d2s/1d2s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1d2s/1d2s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fao/1fao_ligand.mol2
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fao_ligand
|
| 7 |
+
36 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 25.9280 6.5440 8.2430 C.3 1 4IP 0.1463
|
| 14 |
+
2 O1 26.7630 7.6030 7.7540 O.3 1 4IP -0.2675
|
| 15 |
+
3 C2 24.9410 7.0920 9.2600 C.3 1 4IP 0.1215
|
| 16 |
+
4 O2 25.6410 7.6550 10.3600 O.3 1 4IP -0.3858
|
| 17 |
+
5 C3 24.0450 5.9750 9.7510 C.3 1 4IP 0.1509
|
| 18 |
+
6 O3 23.0660 6.5010 10.6580 O.3 1 4IP -0.2672
|
| 19 |
+
7 C4 24.8450 4.8640 10.4260 C.3 1 4IP 0.1550
|
| 20 |
+
8 O4 23.9780 3.7670 10.7620 O.3 1 4IP -0.2669
|
| 21 |
+
9 C5 26.0020 4.3490 9.5720 C.3 1 4IP 0.1509
|
| 22 |
+
10 O5 26.8830 3.5660 10.3910 O.3 1 4IP -0.2672
|
| 23 |
+
11 C6 26.7960 5.4440 8.8480 C.3 1 4IP 0.1215
|
| 24 |
+
12 O6 27.5830 4.8550 7.8210 O.3 1 4IP -0.3858
|
| 25 |
+
13 P1 26.3810 8.4170 6.3980 P.3 1 4IP 0.2013
|
| 26 |
+
14 OP1 27.1890 9.7010 6.4810 O.co2 1 4IP -0.5537
|
| 27 |
+
15 OP2 24.8780 8.6280 6.4550 O.co2 1 4IP -0.5537
|
| 28 |
+
16 OP3 26.8040 7.5350 5.2420 O.co2 1 4IP -0.5537
|
| 29 |
+
17 P3 21.4830 6.3590 10.3300 P.3 1 4IP 0.2013
|
| 30 |
+
18 O10 20.7630 7.0130 11.4960 O.co2 1 4IP -0.5537
|
| 31 |
+
19 O11 21.2520 7.0410 8.9930 O.co2 1 4IP -0.5537
|
| 32 |
+
20 O12 21.2280 4.8560 10.2690 O.co2 1 4IP -0.5537
|
| 33 |
+
21 P4 23.5020 3.4960 12.2940 P.3 1 4IP 0.2013
|
| 34 |
+
22 OP4 24.2330 4.4920 13.1770 O.co2 1 4IP -0.5537
|
| 35 |
+
23 OP5 22.0040 3.7180 12.2810 O.co2 1 4IP -0.5537
|
| 36 |
+
24 OP6 23.8730 2.0540 12.6080 O.co2 1 4IP -0.5537
|
| 37 |
+
25 P5 27.6430 2.2530 9.8030 P.3 1 4IP 0.2013
|
| 38 |
+
26 OP7 28.0640 1.4830 11.0420 O.co2 1 4IP -0.5537
|
| 39 |
+
27 OP8 26.6090 1.5200 8.9610 O.co2 1 4IP -0.5537
|
| 40 |
+
28 OP9 28.8090 2.7970 8.9930 O.co2 1 4IP -0.5537
|
| 41 |
+
29 H1 25.3621 6.1198 7.4005 H 1 4IP 0.0703
|
| 42 |
+
30 H2 24.3257 7.8702 8.7849 H 1 4IP 0.0654
|
| 43 |
+
31 H3 25.0172 8.0011 10.9873 H 1 4IP 0.2100
|
| 44 |
+
32 H4 23.5235 5.5444 8.8834 H 1 4IP 0.0706
|
| 45 |
+
33 H5 25.2675 5.2729 11.3557 H 1 4IP 0.0710
|
| 46 |
+
34 H6 25.5737 3.6925 8.8002 H 1 4IP 0.0706
|
| 47 |
+
35 H7 27.4677 5.9120 9.5827 H 1 4IP 0.0654
|
| 48 |
+
36 H8 28.1841 4.2273 8.2048 H 1 4IP 0.2100
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 11 1
|
| 51 |
+
2 1 3 1
|
| 52 |
+
3 1 2 1
|
| 53 |
+
4 2 13 1
|
| 54 |
+
5 13 16 ar
|
| 55 |
+
6 13 15 ar
|
| 56 |
+
7 13 14 ar
|
| 57 |
+
8 3 5 1
|
| 58 |
+
9 3 4 1
|
| 59 |
+
10 5 7 1
|
| 60 |
+
11 5 6 1
|
| 61 |
+
12 6 17 1
|
| 62 |
+
13 17 20 ar
|
| 63 |
+
14 17 19 ar
|
| 64 |
+
15 17 18 ar
|
| 65 |
+
16 7 9 1
|
| 66 |
+
17 7 8 1
|
| 67 |
+
18 8 21 1
|
| 68 |
+
19 21 24 ar
|
| 69 |
+
20 21 23 ar
|
| 70 |
+
21 21 22 ar
|
| 71 |
+
22 9 11 1
|
| 72 |
+
23 9 10 1
|
| 73 |
+
24 10 25 1
|
| 74 |
+
25 25 28 ar
|
| 75 |
+
26 25 27 ar
|
| 76 |
+
27 25 26 ar
|
| 77 |
+
28 11 12 1
|
| 78 |
+
29 1 29 1
|
| 79 |
+
30 3 30 1
|
| 80 |
+
31 4 31 1
|
| 81 |
+
32 5 32 1
|
| 82 |
+
33 7 33 1
|
| 83 |
+
34 9 34 1
|
| 84 |
+
35 11 35 1
|
| 85 |
+
36 12 36 1
|
| 86 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 87 |
+
1 4IP 1
|
| 88 |
+
|
1fao/1fao_ligand.sdf
ADDED
|
@@ -0,0 +1,94 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fao_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
25.9280 6.5440 8.2430 C 0 0 0 0 0
|
| 6 |
+
26.7630 7.6030 7.7540 O 0 0 0 0 0
|
| 7 |
+
24.9410 7.0920 9.2600 C 0 0 0 0 0
|
| 8 |
+
25.6410 7.6550 10.3600 O 0 0 0 0 0
|
| 9 |
+
24.0450 5.9750 9.7510 C 0 0 0 0 0
|
| 10 |
+
23.0660 6.5010 10.6580 O 0 0 0 0 0
|
| 11 |
+
24.8450 4.8640 10.4260 C 0 0 0 0 0
|
| 12 |
+
23.9780 3.7670 10.7620 O 0 0 0 0 0
|
| 13 |
+
26.0020 4.3490 9.5720 C 0 0 0 0 0
|
| 14 |
+
26.8830 3.5660 10.3910 O 0 0 0 0 0
|
| 15 |
+
26.7960 5.4440 8.8480 C 0 0 0 0 0
|
| 16 |
+
27.5830 4.8550 7.8210 O 0 0 0 0 0
|
| 17 |
+
26.3810 8.4170 6.3980 P 0 0 0 0 0
|
| 18 |
+
27.1890 9.7010 6.4810 O 0 0 0 0 0
|
| 19 |
+
24.8780 8.6280 6.4550 O 0 0 0 0 0
|
| 20 |
+
26.8040 7.5350 5.2420 O 0 0 0 0 0
|
| 21 |
+
21.4830 6.3590 10.3300 P 0 0 0 0 0
|
| 22 |
+
20.7630 7.0130 11.4960 O 0 0 0 0 0
|
| 23 |
+
21.2520 7.0410 8.9930 O 0 0 0 0 0
|
| 24 |
+
21.2280 4.8560 10.2690 O 0 0 0 0 0
|
| 25 |
+
23.5020 3.4960 12.2940 P 0 0 0 0 0
|
| 26 |
+
24.2330 4.4920 13.1770 O 0 0 0 0 0
|
| 27 |
+
22.0040 3.7180 12.2810 O 0 0 0 0 0
|
| 28 |
+
23.8730 2.0540 12.6080 O 0 0 0 0 0
|
| 29 |
+
27.6430 2.2530 9.8030 P 0 0 0 0 0
|
| 30 |
+
28.0640 1.4830 11.0420 O 0 0 0 0 0
|
| 31 |
+
26.6090 1.5200 8.9610 O 0 0 0 0 0
|
| 32 |
+
28.8090 2.7970 8.9930 O 0 0 0 0 0
|
| 33 |
+
25.3583 6.1142 7.4191 H 0 0 0 0 0
|
| 34 |
+
24.3350 7.8648 8.7872 H 0 0 0 0 0
|
| 35 |
+
26.2089 8.3632 10.0478 H 0 0 0 0 0
|
| 36 |
+
23.5448 5.5404 8.8855 H 0 0 0 0 0
|
| 37 |
+
25.2783 5.3003 11.3260 H 0 0 0 0 0
|
| 38 |
+
25.5541 3.7436 8.7840 H 0 0 0 0 0
|
| 39 |
+
27.4191 5.9205 9.6048 H 0 0 0 0 0
|
| 40 |
+
28.0800 5.5399 7.3677 H 0 0 0 0 0
|
| 41 |
+
26.8834 10.2224 7.2269 H 0 0 0 0 0
|
| 42 |
+
24.6632 9.1914 7.2020 H 0 0 0 0 0
|
| 43 |
+
21.7364 6.5734 8.3086 H 0 0 0 0 0
|
| 44 |
+
21.6994 4.4827 9.5206 H 0 0 0 0 0
|
| 45 |
+
25.1752 4.3096 13.1512 H 0 0 0 0 0
|
| 46 |
+
24.8286 1.9627 12.6050 H 0 0 0 0 0
|
| 47 |
+
26.3840 2.0543 8.1958 H 0 0 0 0 0
|
| 48 |
+
28.4728 3.2701 8.2283 H 0 0 0 0 0
|
| 49 |
+
1 11 1 0 0 0
|
| 50 |
+
1 3 1 0 0 0
|
| 51 |
+
1 2 1 0 0 0
|
| 52 |
+
2 13 1 0 0 0
|
| 53 |
+
13 16 2 0 0 0
|
| 54 |
+
13 15 1 0 0 0
|
| 55 |
+
13 14 1 0 0 0
|
| 56 |
+
3 5 1 0 0 0
|
| 57 |
+
3 4 1 0 0 0
|
| 58 |
+
5 7 1 0 0 0
|
| 59 |
+
5 6 1 0 0 0
|
| 60 |
+
6 17 1 0 0 0
|
| 61 |
+
17 20 1 0 0 0
|
| 62 |
+
17 19 1 0 0 0
|
| 63 |
+
17 18 2 0 0 0
|
| 64 |
+
7 9 1 0 0 0
|
| 65 |
+
7 8 1 0 0 0
|
| 66 |
+
8 21 1 0 0 0
|
| 67 |
+
21 24 1 0 0 0
|
| 68 |
+
21 23 2 0 0 0
|
| 69 |
+
21 22 1 0 0 0
|
| 70 |
+
9 11 1 0 0 0
|
| 71 |
+
9 10 1 0 0 0
|
| 72 |
+
10 25 1 0 0 0
|
| 73 |
+
25 28 1 0 0 0
|
| 74 |
+
25 27 1 0 0 0
|
| 75 |
+
25 26 2 0 0 0
|
| 76 |
+
11 12 1 0 0 0
|
| 77 |
+
1 29 1 0 0 0
|
| 78 |
+
3 30 1 0 0 0
|
| 79 |
+
4 31 1 0 0 0
|
| 80 |
+
5 32 1 0 0 0
|
| 81 |
+
7 33 1 0 0 0
|
| 82 |
+
9 34 1 0 0 0
|
| 83 |
+
11 35 1 0 0 0
|
| 84 |
+
12 36 1 0 0 0
|
| 85 |
+
14 37 1 0 0 0
|
| 86 |
+
15 38 1 0 0 0
|
| 87 |
+
19 39 1 0 0 0
|
| 88 |
+
20 40 1 0 0 0
|
| 89 |
+
22 41 1 0 0 0
|
| 90 |
+
24 42 1 0 0 0
|
| 91 |
+
27 43 1 0 0 0
|
| 92 |
+
28 44 1 0 0 0
|
| 93 |
+
M END
|
| 94 |
+
$$$$
|
1fao/1fao_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,840 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
ATOM 1 C PRO A 1 2.382 9.434 28.051 1.00 46.24 C
|
| 2 |
+
ATOM 2 CA PRO A 1 2.391 10.489 26.948 1.00 46.12 C
|
| 3 |
+
ATOM 3 CB PRO A 1 3.625 11.388 27.060 1.00 40.73 C
|
| 4 |
+
ATOM 4 CD PRO A 1 1.583 12.678 27.343 1.00 43.75 C
|
| 5 |
+
ATOM 5 CG PRO A 1 3.079 12.767 27.249 1.00 39.72 C
|
| 6 |
+
ATOM 6 N PRO A 1 1.276 11.433 27.059 1.00 44.44 N
|
| 7 |
+
ATOM 7 O PRO A 1 2.167 9.761 29.221 1.00 45.43 O
|
| 8 |
+
ATOM 8 C SER A 2 3.207 7.080 29.601 1.00 60.31 C
|
| 9 |
+
ATOM 9 CA SER A 2 1.926 7.091 28.775 1.00 61.94 C
|
| 10 |
+
ATOM 10 CB SER A 2 1.739 5.737 28.090 1.00 53.01 C
|
| 11 |
+
ATOM 11 N SER A 2 1.942 8.166 27.789 1.00 59.65 N
|
| 12 |
+
ATOM 12 O SER A 2 4.262 7.508 29.127 1.00 56.39 O
|
| 13 |
+
ATOM 13 OG SER A 2 2.902 5.376 27.365 1.00 44.15 O
|
| 14 |
+
ATOM 14 C LEU A 3 5.093 5.802 31.157 1.00 63.91 C
|
| 15 |
+
ATOM 15 CA LEU A 3 4.203 6.868 31.786 1.00 64.42 C
|
| 16 |
+
ATOM 16 CB LEU A 3 3.762 6.423 33.183 1.00 57.45 C
|
| 17 |
+
ATOM 17 CD1 LEU A 3 2.284 6.999 35.124 1.00 47.51 C
|
| 18 |
+
ATOM 18 CD2 LEU A 3 4.522 8.107 34.881 1.00 49.94 C
|
| 19 |
+
ATOM 19 CG LEU A 3 3.321 7.531 34.140 1.00 52.74 C
|
| 20 |
+
ATOM 20 N LEU A 3 3.041 7.138 30.945 1.00 64.64 N
|
| 21 |
+
ATOM 21 O LEU A 3 4.596 4.809 30.621 1.00 59.70 O
|
| 22 |
+
ATOM 22 C GLY A 4 7.480 5.485 28.722 1.00 80.15 C
|
| 23 |
+
ATOM 23 CA GLY A 4 7.220 5.362 30.212 1.00 78.16 C
|
| 24 |
+
ATOM 24 N GLY A 4 6.206 6.287 30.693 1.00 77.69 N
|
| 25 |
+
ATOM 25 O GLY A 4 8.136 4.625 28.129 1.00 77.44 O
|
| 26 |
+
ATOM 26 C THR A 5 7.776 7.964 26.360 1.00 89.80 C
|
| 27 |
+
ATOM 27 CA THR A 5 7.118 6.606 26.591 1.00 89.62 C
|
| 28 |
+
ATOM 28 CB THR A 5 5.820 6.516 25.769 1.00 87.01 C
|
| 29 |
+
ATOM 29 CG2 THR A 5 5.134 5.168 25.971 1.00 73.70 C
|
| 30 |
+
ATOM 30 N THR A 5 6.862 6.391 28.011 1.00 89.09 N
|
| 31 |
+
ATOM 31 O THR A 5 7.541 8.909 27.115 1.00 88.41 O
|
| 32 |
+
ATOM 32 OG1 THR A 5 4.928 7.559 26.178 1.00 75.58 O
|
| 33 |
+
ATOM 33 C LYS A 6 9.605 9.191 23.543 1.00 93.42 C
|
| 34 |
+
ATOM 34 CA LYS A 6 9.241 9.203 25.026 1.00 93.25 C
|
| 35 |
+
ATOM 35 CB LYS A 6 10.489 9.459 25.870 1.00 92.57 C
|
| 36 |
+
ATOM 36 CD LYS A 6 12.239 11.103 26.629 1.00 87.27 C
|
| 37 |
+
ATOM 37 CE LYS A 6 12.915 12.439 26.352 1.00 84.24 C
|
| 38 |
+
ATOM 38 CG LYS A 6 11.152 10.803 25.604 1.00 89.79 C
|
| 39 |
+
ATOM 39 N LYS A 6 8.602 7.951 25.421 1.00 92.96 N
|
| 40 |
+
ATOM 40 NZ LYS A 6 11.982 13.586 26.564 1.00 77.23 N
|
| 41 |
+
ATOM 41 O LYS A 6 9.977 8.149 23.000 1.00 92.99 O
|
| 42 |
+
ATOM 42 C GLU A 7 10.473 11.827 21.340 1.00 94.27 C
|
| 43 |
+
ATOM 43 CA GLU A 7 9.797 10.478 21.570 1.00 94.18 C
|
| 44 |
+
ATOM 44 CB GLU A 7 8.590 10.328 20.643 1.00 92.78 C
|
| 45 |
+
ATOM 45 CD GLU A 7 6.540 8.967 20.012 1.00 79.29 C
|
| 46 |
+
ATOM 46 CG GLU A 7 7.781 9.062 20.885 1.00 83.61 C
|
| 47 |
+
ATOM 47 N GLU A 7 9.396 10.321 22.965 1.00 94.03 N
|
| 48 |
+
ATOM 48 O GLU A 7 10.203 12.793 22.056 1.00 93.79 O
|
| 49 |
+
ATOM 49 OE1 GLU A 7 6.232 9.940 19.286 1.00 75.96 O
|
| 50 |
+
ATOM 50 OE2 GLU A 7 5.869 7.912 20.054 1.00 74.10 O
|
| 51 |
+
ATOM 51 C GLY A 8 13.227 12.829 19.102 1.00 95.54 C
|
| 52 |
+
ATOM 52 CA GLY A 8 12.006 13.049 19.973 1.00 95.27 C
|
| 53 |
+
ATOM 53 N GLY A 8 11.332 11.811 20.336 1.00 95.15 N
|
| 54 |
+
ATOM 54 O GLY A 8 13.706 11.701 18.966 1.00 95.34 O
|
| 55 |
+
ATOM 55 C TYR A 9 16.102 13.797 18.626 1.00 95.80 C
|
| 56 |
+
ATOM 56 CA TYR A 9 14.862 13.875 17.745 1.00 95.94 C
|
| 57 |
+
ATOM 57 CB TYR A 9 14.945 15.104 16.834 1.00 95.55 C
|
| 58 |
+
ATOM 58 CD1 TYR A 9 14.421 14.243 14.517 1.00 91.97 C
|
| 59 |
+
ATOM 59 CD2 TYR A 9 12.852 15.711 15.562 1.00 91.61 C
|
| 60 |
+
ATOM 60 CE1 TYR A 9 13.608 14.162 13.392 1.00 91.38 C
|
| 61 |
+
ATOM 61 CE2 TYR A 9 12.031 15.638 14.441 1.00 91.13 C
|
| 62 |
+
ATOM 62 CG TYR A 9 14.056 15.018 15.616 1.00 94.39 C
|
| 63 |
+
ATOM 63 CZ TYR A 9 12.416 14.862 13.363 1.00 90.20 C
|
| 64 |
+
ATOM 64 N TYR A 9 13.648 13.917 18.553 1.00 95.85 N
|
| 65 |
+
ATOM 65 O TYR A 9 16.178 14.463 19.662 1.00 95.43 O
|
| 66 |
+
ATOM 66 OH TYR A 9 11.606 14.785 12.252 1.00 87.22 O
|
| 67 |
+
ATOM 67 C LEU A 10 19.374 12.864 17.594 1.00 95.72 C
|
| 68 |
+
ATOM 68 CA LEU A 10 18.368 12.936 18.738 1.00 95.94 C
|
| 69 |
+
ATOM 69 CB LEU A 10 18.556 11.739 19.674 1.00 95.79 C
|
| 70 |
+
ATOM 70 CD1 LEU A 10 17.774 10.374 21.626 1.00 94.75 C
|
| 71 |
+
ATOM 71 CD2 LEU A 10 18.197 12.831 21.906 1.00 94.41 C
|
| 72 |
+
ATOM 72 CG LEU A 10 17.718 11.741 20.954 1.00 95.44 C
|
| 73 |
+
ATOM 73 N LEU A 10 17.002 12.975 18.227 1.00 95.87 N
|
| 74 |
+
ATOM 74 O LEU A 10 19.071 12.323 16.528 1.00 95.32 O
|
| 75 |
+
ATOM 75 C THR A 11 22.468 12.198 17.295 1.00 94.68 C
|
| 76 |
+
ATOM 76 CA THR A 11 21.576 13.366 16.883 1.00 94.86 C
|
| 77 |
+
ATOM 77 CB THR A 11 22.418 14.653 16.800 1.00 94.03 C
|
| 78 |
+
ATOM 78 CG2 THR A 11 23.492 14.539 15.723 1.00 87.84 C
|
| 79 |
+
ATOM 79 N THR A 11 20.464 13.521 17.812 1.00 94.97 N
|
| 80 |
+
ATOM 80 O THR A 11 22.987 12.172 18.413 1.00 94.02 O
|
| 81 |
+
ATOM 81 OG1 THR A 11 21.562 15.759 16.488 1.00 88.15 O
|
| 82 |
+
ATOM 82 C LYS A 12 24.605 9.875 15.891 1.00 93.31 C
|
| 83 |
+
ATOM 83 CA LYS A 12 23.325 10.028 16.708 1.00 93.85 C
|
| 84 |
+
ATOM 84 CB LYS A 12 22.392 8.846 16.447 1.00 92.62 C
|
| 85 |
+
ATOM 85 CD LYS A 12 22.174 6.358 16.136 1.00 82.58 C
|
| 86 |
+
ATOM 86 CE LYS A 12 22.926 5.033 16.136 1.00 77.51 C
|
| 87 |
+
ATOM 87 CG LYS A 12 23.029 7.487 16.695 1.00 86.51 C
|
| 88 |
+
ATOM 88 N LYS A 12 22.655 11.289 16.402 1.00 93.94 N
|
| 89 |
+
ATOM 89 NZ LYS A 12 24.115 5.071 15.232 1.00 69.15 N
|
| 90 |
+
ATOM 90 O LYS A 12 24.626 10.179 14.697 1.00 92.16 O
|
| 91 |
+
ATOM 91 C GLN A 13 26.788 7.700 15.129 1.00 91.59 C
|
| 92 |
+
ATOM 92 CA GLN A 13 26.914 9.040 15.848 1.00 91.97 C
|
| 93 |
+
ATOM 93 CB GLN A 13 28.095 9.005 16.818 1.00 90.70 C
|
| 94 |
+
ATOM 94 CD GLN A 13 30.604 8.844 17.115 1.00 83.09 C
|
| 95 |
+
ATOM 95 CG GLN A 13 29.453 8.935 16.131 1.00 85.65 C
|
| 96 |
+
ATOM 96 N GLN A 13 25.681 9.376 16.554 1.00 92.35 N
|
| 97 |
+
ATOM 97 NE2 GLN A 13 31.543 9.778 17.016 1.00 78.02 N
|
| 98 |
+
ATOM 98 O GLN A 13 26.308 6.722 15.706 1.00 90.31 O
|
| 99 |
+
ATOM 99 OE1 GLN A 13 30.649 7.942 17.957 1.00 79.58 O
|
| 100 |
+
ATOM 100 C GLY A 14 28.188 5.427 13.690 1.00 87.21 C
|
| 101 |
+
ATOM 101 CA GLY A 14 27.155 6.407 13.166 1.00 88.25 C
|
| 102 |
+
ATOM 102 N GLY A 14 27.123 7.656 13.911 1.00 88.60 N
|
| 103 |
+
ATOM 103 O GLY A 14 29.112 5.816 14.407 1.00 84.91 O
|
| 104 |
+
ATOM 104 C GLY A 15 30.219 2.921 13.057 1.00 79.97 C
|
| 105 |
+
ATOM 105 CA GLY A 15 28.956 3.048 13.887 1.00 80.88 C
|
| 106 |
+
ATOM 106 N GLY A 15 28.060 4.091 13.410 1.00 82.51 N
|
| 107 |
+
ATOM 107 O GLY A 15 31.328 3.019 13.586 1.00 75.84 O
|
| 108 |
+
ATOM 108 C LEU A 16 31.793 3.905 10.539 1.00 81.46 C
|
| 109 |
+
ATOM 109 CA LEU A 16 31.151 2.584 10.946 1.00 81.71 C
|
| 110 |
+
ATOM 110 CB LEU A 16 30.705 1.815 9.700 1.00 78.57 C
|
| 111 |
+
ATOM 111 CD1 LEU A 16 29.534 -0.180 8.729 1.00 63.91 C
|
| 112 |
+
ATOM 112 CD2 LEU A 16 31.635 -0.488 10.068 1.00 64.73 C
|
| 113 |
+
ATOM 113 CG LEU A 16 30.363 0.337 9.900 1.00 70.37 C
|
| 114 |
+
ATOM 114 N LEU A 16 30.020 2.809 11.839 1.00 82.13 N
|
| 115 |
+
ATOM 115 O LEU A 16 32.990 4.111 10.754 1.00 78.50 O
|
| 116 |
+
ATOM 116 C VAL A 17 30.933 7.030 10.891 1.00 83.42 C
|
| 117 |
+
ATOM 117 CA VAL A 17 31.396 6.087 9.782 1.00 83.74 C
|
| 118 |
+
ATOM 118 CB VAL A 17 30.867 6.573 8.415 1.00 80.59 C
|
| 119 |
+
ATOM 119 CG1 VAL A 17 31.416 7.960 8.085 1.00 71.84 C
|
| 120 |
+
ATOM 120 CG2 VAL A 17 31.232 5.575 7.316 1.00 70.19 C
|
| 121 |
+
ATOM 121 N VAL A 17 30.956 4.726 10.075 1.00 83.50 N
|
| 122 |
+
ATOM 122 O VAL A 17 29.734 7.156 11.146 1.00 80.71 O
|
| 123 |
+
ATOM 123 C LYS A 18 30.917 9.682 12.448 1.00 85.42 C
|
| 124 |
+
ATOM 124 CA LYS A 18 31.497 8.311 12.785 1.00 85.27 C
|
| 125 |
+
ATOM 125 CB LYS A 18 32.780 8.471 13.604 1.00 82.36 C
|
| 126 |
+
ATOM 126 CD LYS A 18 34.545 7.399 15.042 1.00 73.87 C
|
| 127 |
+
ATOM 127 CE LYS A 18 35.130 6.088 15.551 1.00 69.01 C
|
| 128 |
+
ATOM 128 CG LYS A 18 33.326 7.165 14.160 1.00 76.56 C
|
| 129 |
+
ATOM 129 N LYS A 18 31.756 7.537 11.575 1.00 85.42 N
|
| 130 |
+
ATOM 130 NZ LYS A 18 36.374 6.308 16.346 1.00 61.18 N
|
| 131 |
+
ATOM 131 O LYS A 18 31.409 10.704 12.930 1.00 82.51 O
|
| 132 |
+
ATOM 132 C THR A 19 28.002 11.016 12.111 1.00 90.32 C
|
| 133 |
+
ATOM 133 CA THR A 19 29.240 10.888 11.228 1.00 89.49 C
|
| 134 |
+
ATOM 134 CB THR A 19 28.821 10.911 9.746 1.00 87.58 C
|
| 135 |
+
ATOM 135 CG2 THR A 19 30.041 10.904 8.830 1.00 75.18 C
|
| 136 |
+
ATOM 136 N THR A 19 29.981 9.673 11.549 1.00 89.46 N
|
| 137 |
+
ATOM 137 O THR A 19 27.465 10.014 12.585 1.00 89.78 O
|
| 138 |
+
ATOM 138 OG1 THR A 19 28.020 9.756 9.464 1.00 77.44 O
|
| 139 |
+
ATOM 139 C TRP A 20 25.250 12.755 12.306 1.00 90.62 C
|
| 140 |
+
ATOM 140 CA TRP A 20 26.495 12.500 13.150 1.00 91.78 C
|
| 141 |
+
ATOM 141 CB TRP A 20 26.784 13.715 14.035 1.00 90.46 C
|
| 142 |
+
ATOM 142 CD1 TRP A 20 29.201 13.664 14.900 1.00 83.07 C
|
| 143 |
+
ATOM 143 CD2 TRP A 20 27.668 13.016 16.399 1.00 84.81 C
|
| 144 |
+
ATOM 144 CE2 TRP A 20 28.946 12.941 16.997 1.00 88.23 C
|
| 145 |
+
ATOM 145 CE3 TRP A 20 26.543 12.657 17.154 1.00 85.45 C
|
| 146 |
+
ATOM 146 CG TRP A 20 27.855 13.481 15.059 1.00 87.70 C
|
| 147 |
+
ATOM 147 CH2 TRP A 20 28.011 12.175 19.032 1.00 82.27 C
|
| 148 |
+
ATOM 148 CZ2 TRP A 20 29.129 12.520 18.317 1.00 83.10 C
|
| 149 |
+
ATOM 149 CZ3 TRP A 20 26.728 12.238 18.467 1.00 83.39 C
|
| 150 |
+
ATOM 150 N TRP A 20 27.644 12.195 12.305 1.00 90.67 N
|
| 151 |
+
ATOM 151 NE1 TRP A 20 29.862 13.341 16.063 1.00 84.62 N
|
| 152 |
+
ATOM 152 O TRP A 20 25.292 13.529 11.347 1.00 88.90 O
|
| 153 |
+
ATOM 153 C LYS A 21 21.714 12.467 12.897 1.00 93.72 C
|
| 154 |
+
ATOM 154 CA LYS A 21 22.875 12.298 11.921 1.00 93.11 C
|
| 155 |
+
ATOM 155 CB LYS A 21 22.611 11.110 10.994 1.00 91.87 C
|
| 156 |
+
ATOM 156 CD LYS A 21 23.273 9.808 8.945 1.00 81.34 C
|
| 157 |
+
ATOM 157 CE LYS A 21 24.320 9.626 7.853 1.00 74.43 C
|
| 158 |
+
ATOM 158 CG LYS A 21 23.618 10.975 9.862 1.00 84.69 C
|
| 159 |
+
ATOM 159 N LYS A 21 24.138 12.123 12.632 1.00 92.89 N
|
| 160 |
+
ATOM 160 NZ LYS A 21 24.021 8.443 6.991 1.00 67.12 N
|
| 161 |
+
ATOM 161 O LYS A 21 21.621 11.744 13.891 1.00 93.54 O
|
| 162 |
+
ATOM 162 C THR A 22 18.586 12.542 12.950 1.00 95.34 C
|
| 163 |
+
ATOM 163 CA THR A 22 19.641 13.563 13.362 1.00 95.34 C
|
| 164 |
+
ATOM 164 CB THR A 22 19.074 14.986 13.199 1.00 94.56 C
|
| 165 |
+
ATOM 165 CG2 THR A 22 17.816 15.176 14.040 1.00 89.30 C
|
| 166 |
+
ATOM 166 N THR A 22 20.862 13.388 12.582 1.00 95.16 N
|
| 167 |
+
ATOM 167 O THR A 22 18.287 12.393 11.763 1.00 94.99 O
|
| 168 |
+
ATOM 168 OG1 THR A 22 20.062 15.938 13.616 1.00 89.70 O
|
| 169 |
+
ATOM 169 C ARG A 23 15.908 10.970 14.702 1.00 95.68 C
|
| 170 |
+
ATOM 170 CA ARG A 23 17.067 10.793 13.727 1.00 95.62 C
|
| 171 |
+
ATOM 171 CB ARG A 23 17.704 9.415 13.915 1.00 95.05 C
|
| 172 |
+
ATOM 172 CD ARG A 23 18.179 9.010 11.474 1.00 89.69 C
|
| 173 |
+
ATOM 173 CG ARG A 23 18.764 9.080 12.878 1.00 92.42 C
|
| 174 |
+
ATOM 174 CZ ARG A 23 19.140 8.876 9.200 1.00 83.83 C
|
| 175 |
+
ATOM 175 N ARG A 23 18.062 11.846 13.900 1.00 95.50 N
|
| 176 |
+
ATOM 176 NE ARG A 23 19.174 8.579 10.496 1.00 86.99 N
|
| 177 |
+
ATOM 177 NH1 ARG A 23 18.157 9.614 8.698 1.00 75.61 N
|
| 178 |
+
ATOM 178 NH2 ARG A 23 20.096 8.431 8.399 1.00 74.02 N
|
| 179 |
+
ATOM 179 O ARG A 23 16.051 11.636 15.730 1.00 95.46 O
|
| 180 |
+
ATOM 180 C TRP A 24 13.598 9.132 16.107 1.00 96.01 C
|
| 181 |
+
ATOM 181 CA TRP A 24 13.623 10.392 15.246 1.00 96.12 C
|
| 182 |
+
ATOM 182 CB TRP A 24 12.338 10.483 14.417 1.00 95.64 C
|
| 183 |
+
ATOM 183 CD1 TRP A 24 10.162 9.424 15.272 1.00 81.64 C
|
| 184 |
+
ATOM 184 CD2 TRP A 24 10.605 11.447 16.128 1.00 82.72 C
|
| 185 |
+
ATOM 185 CE2 TRP A 24 9.390 10.981 16.675 1.00 83.23 C
|
| 186 |
+
ATOM 186 CE3 TRP A 24 11.089 12.702 16.519 1.00 80.34 C
|
| 187 |
+
ATOM 187 CG TRP A 24 11.082 10.435 15.234 1.00 92.16 C
|
| 188 |
+
ATOM 188 CH2 TRP A 24 9.145 12.953 17.961 1.00 81.74 C
|
| 189 |
+
ATOM 189 CZ2 TRP A 24 8.650 11.728 17.595 1.00 86.79 C
|
| 190 |
+
ATOM 190 CZ3 TRP A 24 10.351 13.444 17.434 1.00 83.08 C
|
| 191 |
+
ATOM 191 N TRP A 24 14.795 10.406 14.377 1.00 96.01 N
|
| 192 |
+
ATOM 192 NE1 TRP A 24 9.142 9.746 16.138 1.00 90.09 N
|
| 193 |
+
ATOM 193 O TRP A 24 13.514 8.018 15.585 1.00 95.57 O
|
| 194 |
+
ATOM 194 C PHE A 25 12.284 8.011 19.072 1.00 95.86 C
|
| 195 |
+
ATOM 195 CA PHE A 25 13.632 8.187 18.387 1.00 96.07 C
|
| 196 |
+
ATOM 196 CB PHE A 25 14.728 8.416 19.434 1.00 95.89 C
|
| 197 |
+
ATOM 197 CD1 PHE A 25 16.754 6.937 19.236 1.00 94.79 C
|
| 198 |
+
ATOM 198 CD2 PHE A 25 16.788 9.066 18.149 1.00 94.42 C
|
| 199 |
+
ATOM 199 CE1 PHE A 25 18.040 6.673 18.771 1.00 94.05 C
|
| 200 |
+
ATOM 200 CE2 PHE A 25 18.074 8.809 17.680 1.00 94.13 C
|
| 201 |
+
ATOM 201 CG PHE A 25 16.118 8.133 18.930 1.00 95.57 C
|
| 202 |
+
ATOM 202 CZ PHE A 25 18.699 7.613 17.993 1.00 93.51 C
|
| 203 |
+
ATOM 203 N PHE A 25 13.591 9.294 17.439 1.00 95.95 N
|
| 204 |
+
ATOM 204 O PHE A 25 11.614 8.993 19.399 1.00 95.50 O
|
| 205 |
+
ATOM 205 C THR A 26 11.072 5.376 21.122 1.00 95.06 C
|
| 206 |
+
ATOM 206 CA THR A 26 10.735 6.439 20.081 1.00 95.16 C
|
| 207 |
+
ATOM 207 CB THR A 26 9.599 5.933 19.174 1.00 94.35 C
|
| 208 |
+
ATOM 208 CG2 THR A 26 9.362 6.884 18.006 1.00 86.84 C
|
| 209 |
+
ATOM 209 N THR A 26 11.916 6.794 19.302 1.00 95.21 N
|
| 210 |
+
ATOM 210 O THR A 26 11.773 4.407 20.822 1.00 94.56 O
|
| 211 |
+
ATOM 211 OG1 THR A 26 9.946 4.640 18.660 1.00 86.53 O
|
| 212 |
+
ATOM 212 C LEU A 27 9.413 4.189 23.808 1.00 93.65 C
|
| 213 |
+
ATOM 213 CA LEU A 27 10.782 4.701 23.374 1.00 94.35 C
|
| 214 |
+
ATOM 214 CB LEU A 27 11.489 5.367 24.557 1.00 93.81 C
|
| 215 |
+
ATOM 215 CD1 LEU A 27 12.572 3.332 25.543 1.00 89.22 C
|
| 216 |
+
ATOM 216 CD2 LEU A 27 12.184 5.361 26.969 1.00 88.85 C
|
| 217 |
+
ATOM 217 CG LEU A 27 11.650 4.516 25.817 1.00 92.38 C
|
| 218 |
+
ATOM 218 N LEU A 27 10.658 5.636 22.260 1.00 94.40 N
|
| 219 |
+
ATOM 219 O LEU A 27 8.546 4.975 24.197 1.00 92.40 O
|
| 220 |
+
ATOM 220 C HIS A 28 8.293 0.896 24.632 1.00 91.19 C
|
| 221 |
+
ATOM 221 CA HIS A 28 7.990 2.278 24.062 1.00 91.76 C
|
| 222 |
+
ATOM 222 CB HIS A 28 7.008 2.160 22.895 1.00 89.93 C
|
| 223 |
+
ATOM 223 CD2 HIS A 28 5.127 0.374 22.952 1.00 72.42 C
|
| 224 |
+
ATOM 224 CE1 HIS A 28 3.721 1.441 24.251 1.00 72.79 C
|
| 225 |
+
ATOM 225 CG HIS A 28 5.691 1.560 23.276 1.00 81.33 C
|
| 226 |
+
ATOM 226 N HIS A 28 9.211 2.951 23.636 1.00 92.07 N
|
| 227 |
+
ATOM 227 ND1 HIS A 28 4.788 2.207 24.091 1.00 67.75 N
|
| 228 |
+
ATOM 228 NE2 HIS A 28 3.903 0.323 23.570 1.00 68.82 N
|
| 229 |
+
ATOM 229 O HIS A 28 9.021 0.112 24.017 1.00 89.66 O
|
| 230 |
+
ATOM 230 C ARG A 29 9.653 -0.639 26.715 1.00 89.10 C
|
| 231 |
+
ATOM 231 CA ARG A 29 8.140 -0.529 26.563 1.00 88.68 C
|
| 232 |
+
ATOM 232 CB ARG A 29 7.592 -1.775 25.865 1.00 87.07 C
|
| 233 |
+
ATOM 233 CD ARG A 29 5.580 -3.105 25.138 1.00 78.07 C
|
| 234 |
+
ATOM 234 CG ARG A 29 6.074 -1.822 25.794 1.00 81.92 C
|
| 235 |
+
ATOM 235 CZ ARG A 29 3.417 -4.156 24.567 1.00 72.19 C
|
| 236 |
+
ATOM 236 N ARG A 29 7.774 0.675 25.826 1.00 88.98 N
|
| 237 |
+
ATOM 237 NE ARG A 29 4.123 -3.135 25.043 1.00 69.08 N
|
| 238 |
+
ATOM 238 NH1 ARG A 29 4.021 -5.256 24.133 1.00 55.60 N
|
| 239 |
+
ATOM 239 NH2 ARG A 29 2.094 -4.077 24.524 1.00 50.78 N
|
| 240 |
+
ATOM 240 O ARG A 29 10.301 0.280 27.223 1.00 87.53 O
|
| 241 |
+
ATOM 241 C ASN A 30 12.421 -1.691 25.112 1.00 91.88 C
|
| 242 |
+
ATOM 242 CA ASN A 30 11.686 -1.852 26.438 1.00 91.61 C
|
| 243 |
+
ATOM 243 CB ASN A 30 12.008 -3.211 27.064 1.00 89.87 C
|
| 244 |
+
ATOM 244 CG ASN A 30 11.464 -3.350 28.472 1.00 84.47 C
|
| 245 |
+
ATOM 245 N ASN A 30 10.244 -1.693 26.275 1.00 91.20 N
|
| 246 |
+
ATOM 246 ND2 ASN A 30 11.120 -4.573 28.856 1.00 79.73 N
|
| 247 |
+
ATOM 247 O ASN A 30 13.543 -2.177 24.956 1.00 90.98 O
|
| 248 |
+
ATOM 248 OD1 ASN A 30 11.354 -2.365 29.207 1.00 80.16 O
|
| 249 |
+
ATOM 249 C GLU A 31 12.551 0.590 22.519 1.00 94.35 C
|
| 250 |
+
ATOM 250 CA GLU A 31 12.267 -0.879 22.821 1.00 93.96 C
|
| 251 |
+
ATOM 251 CB GLU A 31 11.334 -1.464 21.757 1.00 92.76 C
|
| 252 |
+
ATOM 252 CD GLU A 31 10.258 -3.545 20.774 1.00 83.89 C
|
| 253 |
+
ATOM 253 CG GLU A 31 11.132 -2.968 21.876 1.00 86.68 C
|
| 254 |
+
ATOM 254 N GLU A 31 11.694 -1.044 24.153 1.00 93.83 N
|
| 255 |
+
ATOM 255 O GLU A 31 11.653 1.429 22.598 1.00 94.08 O
|
| 256 |
+
ATOM 256 OE1 GLU A 31 9.453 -2.792 20.181 1.00 80.90 O
|
| 257 |
+
ATOM 257 OE2 GLU A 31 10.379 -4.760 20.501 1.00 79.32 O
|
| 258 |
+
ATOM 258 C LEU A 32 14.364 2.042 20.160 1.00 95.48 C
|
| 259 |
+
ATOM 259 CA LEU A 32 14.159 2.138 21.668 1.00 95.54 C
|
| 260 |
+
ATOM 260 CB LEU A 32 15.449 2.617 22.340 1.00 95.13 C
|
| 261 |
+
ATOM 261 CD1 LEU A 32 14.981 5.079 22.411 1.00 91.06 C
|
| 262 |
+
ATOM 262 CD2 LEU A 32 17.349 4.251 22.492 1.00 90.66 C
|
| 263 |
+
ATOM 263 CG LEU A 32 15.951 4.004 21.934 1.00 93.89 C
|
| 264 |
+
ATOM 264 N LEU A 32 13.741 0.855 22.220 1.00 95.38 N
|
| 265 |
+
ATOM 265 O LEU A 32 15.281 1.358 19.697 1.00 95.10 O
|
| 266 |
+
ATOM 266 C LYS A 33 14.025 4.025 17.420 1.00 95.49 C
|
| 267 |
+
ATOM 267 CA LYS A 33 13.588 2.667 17.964 1.00 95.40 C
|
| 268 |
+
ATOM 268 CB LYS A 33 12.234 2.278 17.371 1.00 94.63 C
|
| 269 |
+
ATOM 269 CD LYS A 33 10.328 0.635 17.289 1.00 87.47 C
|
| 270 |
+
ATOM 270 CE LYS A 33 9.776 -0.680 17.823 1.00 81.59 C
|
| 271 |
+
ATOM 271 CG LYS A 33 11.711 0.932 17.852 1.00 90.50 C
|
| 272 |
+
ATOM 272 N LYS A 33 13.524 2.681 19.423 1.00 95.33 N
|
| 273 |
+
ATOM 273 NZ LYS A 33 8.402 -0.956 17.304 1.00 73.86 N
|
| 274 |
+
ATOM 274 O LYS A 33 13.712 5.064 18.006 1.00 95.23 O
|
| 275 |
+
ATOM 275 C TYR A 34 14.707 5.154 14.204 1.00 95.50 C
|
| 276 |
+
ATOM 276 CA TYR A 34 14.932 5.273 15.707 1.00 95.68 C
|
| 277 |
+
ATOM 277 CB TYR A 34 16.337 5.815 15.984 1.00 95.31 C
|
| 278 |
+
ATOM 278 CD1 TYR A 34 18.044 3.981 16.309 1.00 93.23 C
|
| 279 |
+
ATOM 279 CD2 TYR A 34 17.889 5.018 14.162 1.00 92.90 C
|
| 280 |
+
ATOM 280 CE1 TYR A 34 19.064 3.158 15.845 1.00 92.13 C
|
| 281 |
+
ATOM 281 CE2 TYR A 34 18.909 4.199 13.687 1.00 91.76 C
|
| 282 |
+
ATOM 282 CG TYR A 34 17.443 4.922 15.475 1.00 94.69 C
|
| 283 |
+
ATOM 283 CZ TYR A 34 19.489 3.274 14.536 1.00 91.14 C
|
| 284 |
+
ATOM 284 N TYR A 34 14.739 3.987 16.368 1.00 95.59 N
|
| 285 |
+
ATOM 285 O TYR A 34 14.935 4.092 13.619 1.00 94.92 O
|
| 286 |
+
ATOM 286 OH TYR A 34 20.499 2.461 14.071 1.00 89.03 O
|
| 287 |
+
ATOM 287 C PHE A 35 14.475 7.503 11.557 1.00 95.45 C
|
| 288 |
+
ATOM 288 CA PHE A 35 13.714 6.385 12.259 1.00 95.71 C
|
| 289 |
+
ATOM 289 CB PHE A 35 12.209 6.668 12.218 1.00 95.42 C
|
| 290 |
+
ATOM 290 CD1 PHE A 35 10.662 4.687 12.297 1.00 93.49 C
|
| 291 |
+
ATOM 291 CD2 PHE A 35 11.325 5.696 14.361 1.00 93.18 C
|
| 292 |
+
ATOM 292 CE1 PHE A 35 9.895 3.755 12.994 1.00 92.58 C
|
| 293 |
+
ATOM 293 CE2 PHE A 35 10.561 4.769 15.064 1.00 92.62 C
|
| 294 |
+
ATOM 294 CG PHE A 35 11.383 5.663 12.973 1.00 94.81 C
|
| 295 |
+
ATOM 295 CZ PHE A 35 9.846 3.800 14.378 1.00 91.82 C
|
| 296 |
+
ATOM 296 N PHE A 35 14.171 6.233 13.636 1.00 95.62 N
|
| 297 |
+
ATOM 297 O PHE A 35 15.100 8.341 12.210 1.00 94.96 O
|
| 298 |
+
ATOM 298 C LYS A 36 14.387 9.967 9.920 1.00 95.28 C
|
| 299 |
+
ATOM 299 CA LYS A 36 14.964 8.626 9.479 1.00 95.38 C
|
| 300 |
+
ATOM 300 CB LYS A 36 14.761 8.437 7.975 1.00 94.19 C
|
| 301 |
+
ATOM 301 CD LYS A 36 15.389 9.116 5.633 1.00 78.08 C
|
| 302 |
+
ATOM 302 CE LYS A 36 16.168 10.102 4.774 1.00 70.21 C
|
| 303 |
+
ATOM 303 CG LYS A 36 15.534 9.428 7.117 1.00 83.89 C
|
| 304 |
+
ATOM 304 N LYS A 36 14.358 7.523 10.219 1.00 95.55 N
|
| 305 |
+
ATOM 305 NZ LYS A 36 16.018 9.808 3.317 1.00 62.99 N
|
| 306 |
+
ATOM 306 O LYS A 36 15.126 10.936 10.106 1.00 94.60 O
|
| 307 |
+
ATOM 307 C ASP A 37 11.031 10.732 11.141 1.00 95.34 C
|
| 308 |
+
ATOM 308 CA ASP A 37 12.371 11.170 10.554 1.00 95.40 C
|
| 309 |
+
ATOM 309 CB ASP A 37 12.148 12.189 9.435 1.00 94.38 C
|
| 310 |
+
ATOM 310 CG ASP A 37 11.452 11.595 8.223 1.00 89.47 C
|
| 311 |
+
ATOM 311 N ASP A 37 13.128 10.024 10.060 1.00 95.34 N
|
| 312 |
+
ATOM 312 O ASP A 37 10.708 9.542 11.144 1.00 94.89 O
|
| 313 |
+
ATOM 313 OD1 ASP A 37 10.477 10.832 8.393 1.00 85.40 O
|
| 314 |
+
ATOM 314 OD2 ASP A 37 11.884 11.891 7.088 1.00 84.19 O
|
| 315 |
+
ATOM 315 C GLN A 38 8.089 10.717 11.471 1.00 93.88 C
|
| 316 |
+
ATOM 316 CA GLN A 38 9.125 11.415 12.347 1.00 94.54 C
|
| 317 |
+
ATOM 317 CB GLN A 38 8.549 12.716 12.906 1.00 93.16 C
|
| 318 |
+
ATOM 318 CD GLN A 38 6.807 13.814 14.379 1.00 81.40 C
|
| 319 |
+
ATOM 319 CG GLN A 38 7.309 12.519 13.768 1.00 85.92 C
|
| 320 |
+
ATOM 320 N GLN A 38 10.352 11.676 11.603 1.00 94.62 N
|
| 321 |
+
ATOM 321 NE2 GLN A 38 5.932 13.700 15.372 1.00 77.70 N
|
| 322 |
+
ATOM 322 O GLN A 38 7.269 9.941 11.969 1.00 92.43 O
|
| 323 |
+
ATOM 323 OE1 GLN A 38 7.202 14.907 13.962 1.00 80.55 O
|
| 324 |
+
ATOM 324 C MET A 39 7.524 9.000 8.640 1.00 93.23 C
|
| 325 |
+
ATOM 325 CA MET A 39 7.116 10.335 9.253 1.00 93.92 C
|
| 326 |
+
ATOM 326 CB MET A 39 6.826 11.352 8.147 1.00 91.77 C
|
| 327 |
+
ATOM 327 CE MET A 39 3.591 12.062 8.115 1.00 67.17 C
|
| 328 |
+
ATOM 328 CG MET A 39 6.269 12.671 8.657 1.00 80.93 C
|
| 329 |
+
ATOM 329 N MET A 39 8.155 10.836 10.150 1.00 94.28 N
|
| 330 |
+
ATOM 330 O MET A 39 6.744 8.382 7.913 1.00 91.12 O
|
| 331 |
+
ATOM 331 SD MET A 39 4.662 12.468 9.521 1.00 72.68 S
|
| 332 |
+
ATOM 332 C SER A 40 8.419 6.181 8.835 1.00 94.32 C
|
| 333 |
+
ATOM 333 CA SER A 40 9.141 7.391 8.253 1.00 94.48 C
|
| 334 |
+
ATOM 334 CB SER A 40 10.650 7.236 8.447 1.00 93.18 C
|
| 335 |
+
ATOM 335 N SER A 40 8.671 8.631 8.860 1.00 94.38 N
|
| 336 |
+
ATOM 336 O SER A 40 8.275 6.064 10.053 1.00 93.43 O
|
| 337 |
+
ATOM 337 OG SER A 40 11.358 8.179 7.660 1.00 80.72 O
|
| 338 |
+
ATOM 338 C PRO A 41 7.991 3.049 9.101 1.00 91.69 C
|
| 339 |
+
ATOM 339 CA PRO A 41 7.140 4.160 8.491 1.00 92.76 C
|
| 340 |
+
ATOM 340 CB PRO A 41 6.404 3.663 7.245 1.00 91.48 C
|
| 341 |
+
ATOM 341 CD PRO A 41 7.951 5.357 6.438 1.00 87.84 C
|
| 342 |
+
ATOM 342 CG PRO A 41 7.282 4.056 6.101 1.00 88.64 C
|
| 343 |
+
ATOM 343 N PRO A 41 7.943 5.276 7.987 1.00 93.14 N
|
| 344 |
+
ATOM 344 O PRO A 41 7.521 2.311 9.971 1.00 89.63 O
|
| 345 |
+
ATOM 345 C GLU A 42 11.225 2.263 9.949 1.00 94.78 C
|
| 346 |
+
ATOM 346 CA GLU A 42 10.036 1.752 9.138 1.00 94.38 C
|
| 347 |
+
ATOM 347 CB GLU A 42 10.528 0.934 7.942 1.00 92.52 C
|
| 348 |
+
ATOM 348 CD GLU A 42 8.667 -0.797 7.957 1.00 76.14 C
|
| 349 |
+
ATOM 349 CG GLU A 42 9.411 0.261 7.157 1.00 80.96 C
|
| 350 |
+
ATOM 350 N GLU A 42 9.188 2.854 8.694 1.00 94.37 N
|
| 351 |
+
ATOM 351 O GLU A 42 11.891 3.218 9.547 1.00 94.33 O
|
| 352 |
+
ATOM 352 OE1 GLU A 42 9.306 -1.503 8.770 1.00 73.24 O
|
| 353 |
+
ATOM 353 OE2 GLU A 42 7.436 -0.921 7.769 1.00 70.11 O
|
| 354 |
+
ATOM 354 C PRO A 43 13.867 1.626 11.136 1.00 94.44 C
|
| 355 |
+
ATOM 355 CA PRO A 43 12.567 2.032 11.827 1.00 94.70 C
|
| 356 |
+
ATOM 356 CB PRO A 43 12.388 1.273 13.145 1.00 94.09 C
|
| 357 |
+
ATOM 357 CD PRO A 43 10.657 0.406 11.673 1.00 91.32 C
|
| 358 |
+
ATOM 358 CG PRO A 43 11.609 0.051 12.779 1.00 92.29 C
|
| 359 |
+
ATOM 359 N PRO A 43 11.377 1.659 11.059 1.00 94.54 N
|
| 360 |
+
ATOM 360 O PRO A 43 13.897 0.632 10.405 1.00 93.75 O
|
| 361 |
+
ATOM 361 C ILE A 44 16.819 0.941 11.757 1.00 94.12 C
|
| 362 |
+
ATOM 362 CA ILE A 44 16.289 2.067 10.871 1.00 94.48 C
|
| 363 |
+
ATOM 363 CB ILE A 44 17.242 3.282 10.920 1.00 94.19 C
|
| 364 |
+
ATOM 364 CD1 ILE A 44 17.519 5.680 10.061 1.00 90.96 C
|
| 365 |
+
ATOM 365 CG1 ILE A 44 16.807 4.344 9.905 1.00 92.67 C
|
| 366 |
+
ATOM 366 CG2 ILE A 44 18.688 2.844 10.671 1.00 92.18 C
|
| 367 |
+
ATOM 367 N ILE A 44 14.939 2.430 11.290 1.00 94.48 N
|
| 368 |
+
ATOM 368 O ILE A 44 17.425 -0.012 11.264 1.00 93.34 O
|
| 369 |
+
ATOM 369 C ARG A 45 16.026 0.018 15.202 1.00 94.55 C
|
| 370 |
+
ATOM 370 CA ARG A 45 16.943 0.050 13.985 1.00 94.21 C
|
| 371 |
+
ATOM 371 CB ARG A 45 18.383 0.335 14.422 1.00 92.89 C
|
| 372 |
+
ATOM 372 CD ARG A 45 20.458 -0.485 15.590 1.00 79.15 C
|
| 373 |
+
ATOM 373 CG ARG A 45 18.991 -0.758 15.286 1.00 83.58 C
|
| 374 |
+
ATOM 374 CZ ARG A 45 21.875 -1.814 14.061 1.00 70.18 C
|
| 375 |
+
ATOM 375 N ARG A 45 16.495 1.046 13.018 1.00 94.21 N
|
| 376 |
+
ATOM 376 NE ARG A 45 21.296 -0.668 14.409 1.00 74.68 N
|
| 377 |
+
ATOM 377 NH1 ARG A 45 21.719 -2.905 14.801 1.00 59.29 N
|
| 378 |
+
ATOM 378 NH2 ARG A 45 22.618 -1.869 12.965 1.00 54.77 N
|
| 379 |
+
ATOM 379 O ARG A 45 15.406 1.026 15.547 1.00 94.24 O
|
| 380 |
+
ATOM 380 C ILE A 46 16.296 -1.856 18.091 1.00 94.30 C
|
| 381 |
+
ATOM 381 CA ILE A 46 15.284 -1.374 17.055 1.00 94.63 C
|
| 382 |
+
ATOM 382 CB ILE A 46 14.136 -2.398 16.911 1.00 93.78 C
|
| 383 |
+
ATOM 383 CD1 ILE A 46 12.064 -2.967 15.514 1.00 84.96 C
|
| 384 |
+
ATOM 384 CG1 ILE A 46 13.151 -1.948 15.825 1.00 89.53 C
|
| 385 |
+
ATOM 385 CG2 ILE A 46 13.420 -2.598 18.250 1.00 88.85 C
|
| 386 |
+
ATOM 386 N ILE A 46 15.955 -1.142 15.780 1.00 94.53 N
|
| 387 |
+
ATOM 387 O ILE A 46 16.962 -2.875 17.891 1.00 93.54 O
|
| 388 |
+
ATOM 388 C LEU A 47 16.524 -2.003 21.442 1.00 94.52 C
|
| 389 |
+
ATOM 389 CA LEU A 47 17.315 -1.463 20.255 1.00 94.63 C
|
| 390 |
+
ATOM 390 CB LEU A 47 18.149 -0.255 20.690 1.00 93.94 C
|
| 391 |
+
ATOM 391 CD1 LEU A 47 19.712 1.636 20.168 1.00 84.04 C
|
| 392 |
+
ATOM 392 CD2 LEU A 47 19.971 -0.566 18.991 1.00 83.63 C
|
| 393 |
+
ATOM 393 CG LEU A 47 18.982 0.423 19.601 1.00 90.52 C
|
| 394 |
+
ATOM 394 N LEU A 47 16.424 -1.100 19.157 1.00 94.59 N
|
| 395 |
+
ATOM 395 O LEU A 47 15.647 -1.318 21.972 1.00 93.93 O
|
| 396 |
+
ATOM 396 C ASP A 48 16.947 -3.437 24.287 1.00 94.58 C
|
| 397 |
+
ATOM 397 CA ASP A 48 16.236 -3.841 22.997 1.00 94.47 C
|
| 398 |
+
ATOM 398 CB ASP A 48 16.233 -5.365 22.854 1.00 93.70 C
|
| 399 |
+
ATOM 399 CG ASP A 48 15.424 -6.061 23.936 1.00 91.29 C
|
| 400 |
+
ATOM 400 N ASP A 48 16.863 -3.220 21.834 1.00 94.30 N
|
| 401 |
+
ATOM 401 O ASP A 48 18.070 -3.873 24.545 1.00 94.18 O
|
| 402 |
+
ATOM 402 OD1 ASP A 48 15.002 -5.393 24.906 1.00 88.24 O
|
| 403 |
+
ATOM 403 OD2 ASP A 48 15.210 -7.286 23.820 1.00 89.00 O
|
| 404 |
+
ATOM 404 C LEU A 49 17.270 -3.280 27.333 1.00 94.47 C
|
| 405 |
+
ATOM 405 CA LEU A 49 16.893 -2.180 26.345 1.00 94.79 C
|
| 406 |
+
ATOM 406 CB LEU A 49 15.960 -1.172 27.018 1.00 94.12 C
|
| 407 |
+
ATOM 407 CD1 LEU A 49 14.771 1.037 27.052 1.00 87.74 C
|
| 408 |
+
ATOM 408 CD2 LEU A 49 17.073 0.868 26.067 1.00 87.32 C
|
| 409 |
+
ATOM 409 CG LEU A 49 15.744 0.151 26.281 1.00 92.23 C
|
| 410 |
+
ATOM 410 N LEU A 49 16.264 -2.743 25.155 1.00 94.73 N
|
| 411 |
+
ATOM 411 O LEU A 49 18.090 -3.061 28.227 1.00 93.64 O
|
| 412 |
+
ATOM 412 C THR A 50 18.520 -5.950 27.845 1.00 94.05 C
|
| 413 |
+
ATOM 413 CA THR A 50 17.058 -5.573 28.054 1.00 94.14 C
|
| 414 |
+
ATOM 414 CB THR A 50 16.169 -6.814 27.845 1.00 92.88 C
|
| 415 |
+
ATOM 415 CG2 THR A 50 14.694 -6.469 28.021 1.00 83.61 C
|
| 416 |
+
ATOM 416 N THR A 50 16.670 -4.488 27.159 1.00 94.32 N
|
| 417 |
+
ATOM 417 O THR A 50 19.135 -6.580 28.709 1.00 93.22 O
|
| 418 |
+
ATOM 418 OG1 THR A 50 16.375 -7.322 26.521 1.00 84.18 O
|
| 419 |
+
ATOM 419 C GLU A 51 21.356 -4.640 26.838 1.00 94.34 C
|
| 420 |
+
ATOM 420 CA GLU A 51 20.452 -5.813 26.467 1.00 94.33 C
|
| 421 |
+
ATOM 421 CB GLU A 51 20.630 -6.166 24.988 1.00 93.30 C
|
| 422 |
+
ATOM 422 CD GLU A 51 20.094 -7.778 23.099 1.00 85.91 C
|
| 423 |
+
ATOM 423 CG GLU A 51 19.896 -7.431 24.566 1.00 89.15 C
|
| 424 |
+
ATOM 424 N GLU A 51 19.054 -5.515 26.759 1.00 94.38 N
|
| 425 |
+
ATOM 425 O GLU A 51 22.582 -4.745 26.759 1.00 93.66 O
|
| 426 |
+
ATOM 426 OE1 GLU A 51 20.724 -6.982 22.367 1.00 83.14 O
|
| 427 |
+
ATOM 427 OE2 GLU A 51 19.616 -8.855 22.679 1.00 82.22 O
|
| 428 |
+
ATOM 428 C CYS A 52 22.109 -2.413 28.908 1.00 94.73 C
|
| 429 |
+
ATOM 429 CA CYS A 52 21.554 -2.336 27.491 1.00 95.21 C
|
| 430 |
+
ATOM 430 CB CYS A 52 20.665 -1.100 27.348 1.00 94.50 C
|
| 431 |
+
ATOM 431 N CYS A 52 20.807 -3.544 27.156 1.00 95.04 N
|
| 432 |
+
ATOM 432 O CYS A 52 21.373 -2.698 29.854 1.00 93.66 O
|
| 433 |
+
ATOM 433 SG CYS A 52 21.544 0.459 27.593 1.00 94.21 S
|
| 434 |
+
ATOM 434 C SER A 53 24.079 -0.988 31.130 1.00 95.09 C
|
| 435 |
+
ATOM 435 CA SER A 53 24.021 -2.310 30.372 1.00 95.24 C
|
| 436 |
+
ATOM 436 CB SER A 53 25.428 -2.895 30.240 1.00 94.28 C
|
| 437 |
+
ATOM 437 N SER A 53 23.412 -2.139 29.057 1.00 95.44 N
|
| 438 |
+
ATOM 438 O SER A 53 24.111 -0.973 32.363 1.00 94.21 O
|
| 439 |
+
ATOM 439 OG SER A 53 26.251 -2.050 29.455 1.00 83.02 O
|
| 440 |
+
ATOM 440 C ALA A 54 23.843 2.545 30.163 1.00 95.11 C
|
| 441 |
+
ATOM 441 CA ALA A 54 24.264 1.392 31.069 1.00 94.90 C
|
| 442 |
+
ATOM 442 CB ALA A 54 25.694 1.599 31.560 1.00 94.08 C
|
| 443 |
+
ATOM 443 N ALA A 54 24.143 0.111 30.378 1.00 94.76 N
|
| 444 |
+
ATOM 444 O ALA A 54 23.949 2.452 28.938 1.00 94.82 O
|
| 445 |
+
ATOM 445 C VAL A 55 24.026 5.904 30.934 1.00 94.31 C
|
| 446 |
+
ATOM 446 CA VAL A 55 23.144 4.894 30.202 1.00 95.05 C
|
| 447 |
+
ATOM 447 CB VAL A 55 21.665 5.334 30.267 1.00 94.00 C
|
| 448 |
+
ATOM 448 CG1 VAL A 55 21.486 6.722 29.654 1.00 84.97 C
|
| 449 |
+
ATOM 449 CG2 VAL A 55 20.774 4.314 29.559 1.00 84.37 C
|
| 450 |
+
ATOM 450 N VAL A 55 23.335 3.566 30.774 1.00 95.08 N
|
| 451 |
+
ATOM 451 O VAL A 55 23.932 6.050 32.155 1.00 92.76 O
|
| 452 |
+
ATOM 452 C GLN A 56 25.929 8.797 30.168 1.00 92.09 C
|
| 453 |
+
ATOM 453 CA GLN A 56 25.844 7.450 30.879 1.00 92.13 C
|
| 454 |
+
ATOM 454 CB GLN A 56 27.218 6.777 30.894 1.00 90.19 C
|
| 455 |
+
ATOM 455 CD GLN A 56 28.583 4.744 31.538 1.00 77.55 C
|
| 456 |
+
ATOM 456 CG GLN A 56 27.244 5.450 31.641 1.00 80.97 C
|
| 457 |
+
ATOM 457 N GLN A 56 24.855 6.582 30.248 1.00 92.50 N
|
| 458 |
+
ATOM 458 NE2 GLN A 56 28.867 3.869 32.497 1.00 69.01 N
|
| 459 |
+
ATOM 459 O GLN A 56 25.828 8.864 28.941 1.00 91.00 O
|
| 460 |
+
ATOM 460 OE1 GLN A 56 29.354 4.983 30.604 1.00 73.77 O
|
| 461 |
+
ATOM 461 C PHE A 57 27.875 10.942 29.631 1.00 88.16 C
|
| 462 |
+
ATOM 462 CA PHE A 57 26.551 11.069 30.374 1.00 89.24 C
|
| 463 |
+
ATOM 463 CB PHE A 57 26.651 12.161 31.444 1.00 86.27 C
|
| 464 |
+
ATOM 464 CD1 PHE A 57 24.567 13.559 31.264 1.00 69.51 C
|
| 465 |
+
ATOM 465 CD2 PHE A 57 24.815 12.124 33.160 1.00 69.44 C
|
| 466 |
+
ATOM 466 CE1 PHE A 57 23.332 13.988 31.744 1.00 66.57 C
|
| 467 |
+
ATOM 467 CE2 PHE A 57 23.582 12.549 33.647 1.00 63.88 C
|
| 468 |
+
ATOM 468 CG PHE A 57 25.317 12.624 31.967 1.00 76.83 C
|
| 469 |
+
ATOM 469 CZ PHE A 57 22.842 13.483 32.938 1.00 66.40 C
|
| 470 |
+
ATOM 470 N PHE A 57 26.169 9.796 30.974 1.00 89.83 N
|
| 471 |
+
ATOM 471 O PHE A 57 28.762 10.197 30.055 1.00 85.24 O
|
| 472 |
+
ATOM 472 C ASP A 58 29.666 13.039 27.590 1.00 82.75 C
|
| 473 |
+
ATOM 473 CA ASP A 58 29.159 11.614 27.806 1.00 85.14 C
|
| 474 |
+
ATOM 474 CB ASP A 58 28.989 10.907 26.460 1.00 82.42 C
|
| 475 |
+
ATOM 475 CG ASP A 58 30.305 10.693 25.732 1.00 78.41 C
|
| 476 |
+
ATOM 476 N ASP A 58 27.902 11.611 28.549 1.00 86.88 N
|
| 477 |
+
ATOM 477 O ASP A 58 29.050 13.819 26.862 1.00 76.27 O
|
| 478 |
+
ATOM 478 OD1 ASP A 58 31.220 10.061 26.301 1.00 73.37 O
|
| 479 |
+
ATOM 479 OD2 ASP A 58 30.428 11.162 24.580 1.00 72.11 O
|
| 480 |
+
ATOM 480 C TYR A 59 32.585 14.686 27.052 1.00 74.60 C
|
| 481 |
+
ATOM 481 CA TYR A 59 31.426 14.728 28.042 1.00 76.05 C
|
| 482 |
+
ATOM 482 CB TYR A 59 31.924 15.206 29.409 1.00 70.15 C
|
| 483 |
+
ATOM 483 CD1 TYR A 59 30.016 16.556 30.369 1.00 61.98 C
|
| 484 |
+
ATOM 484 CD2 TYR A 59 30.580 14.484 31.419 1.00 63.46 C
|
| 485 |
+
ATOM 485 CE1 TYR A 59 29.001 16.756 31.298 1.00 59.79 C
|
| 486 |
+
ATOM 486 CE2 TYR A 59 29.567 14.675 32.351 1.00 57.14 C
|
| 487 |
+
ATOM 487 CG TYR A 59 30.821 15.419 30.417 1.00 65.51 C
|
| 488 |
+
ATOM 488 CZ TYR A 59 28.783 15.812 32.283 1.00 60.71 C
|
| 489 |
+
ATOM 489 N TYR A 59 30.789 13.421 28.158 1.00 77.01 N
|
| 490 |
+
ATOM 490 O TYR A 59 33.284 15.682 26.864 1.00 68.79 O
|
| 491 |
+
ATOM 491 OH TYR A 59 27.778 16.005 33.205 1.00 47.19 O
|
| 492 |
+
ATOM 492 C SER A 60 33.770 13.718 24.345 1.00 71.90 C
|
| 493 |
+
ATOM 493 CA SER A 60 34.018 13.338 25.801 1.00 72.27 C
|
| 494 |
+
ATOM 494 CB SER A 60 34.530 11.899 25.880 1.00 66.01 C
|
| 495 |
+
ATOM 495 N SER A 60 32.808 13.495 26.602 1.00 73.03 N
|
| 496 |
+
ATOM 496 O SER A 60 34.710 13.810 23.553 1.00 65.91 O
|
| 497 |
+
ATOM 497 OG SER A 60 33.655 11.015 25.200 1.00 57.48 O
|
| 498 |
+
ATOM 498 C GLN A 61 32.307 15.775 22.424 1.00 74.80 C
|
| 499 |
+
ATOM 499 CA GLN A 61 32.188 14.275 22.680 1.00 74.86 C
|
| 500 |
+
ATOM 500 CB GLN A 61 30.772 13.797 22.353 1.00 71.80 C
|
| 501 |
+
ATOM 501 CD GLN A 61 31.450 11.453 21.679 1.00 69.68 C
|
| 502 |
+
ATOM 502 CG GLN A 61 30.561 12.304 22.566 1.00 69.75 C
|
| 503 |
+
ATOM 503 N GLN A 61 32.534 13.947 24.059 1.00 76.24 N
|
| 504 |
+
ATOM 504 NE2 GLN A 61 31.888 10.312 22.199 1.00 65.92 N
|
| 505 |
+
ATOM 505 O GLN A 61 32.182 16.579 23.350 1.00 69.65 O
|
| 506 |
+
ATOM 506 OE1 GLN A 61 31.740 11.819 20.535 1.00 70.63 O
|
| 507 |
+
ATOM 507 C GLU A 62 31.663 18.284 20.763 1.00 77.16 C
|
| 508 |
+
ATOM 508 CA GLU A 62 33.050 17.689 20.985 1.00 76.65 C
|
| 509 |
+
ATOM 509 CB GLU A 62 33.904 17.860 19.726 1.00 68.92 C
|
| 510 |
+
ATOM 510 CD GLU A 62 36.217 17.732 18.683 1.00 61.52 C
|
| 511 |
+
ATOM 511 CG GLU A 62 35.368 17.492 19.921 1.00 62.00 C
|
| 512 |
+
ATOM 512 N GLU A 62 32.966 16.280 21.359 1.00 75.81 N
|
| 513 |
+
ATOM 513 O GLU A 62 31.469 19.099 19.859 1.00 72.66 O
|
| 514 |
+
ATOM 514 OE1 GLU A 62 35.656 18.094 17.624 1.00 63.00 O
|
| 515 |
+
ATOM 515 OE2 GLU A 62 37.452 17.555 18.772 1.00 57.88 O
|
| 516 |
+
ATOM 516 C ARG A 63 28.771 18.213 22.781 1.00 83.37 C
|
| 517 |
+
ATOM 517 CA ARG A 63 29.401 18.155 21.393 1.00 84.04 C
|
| 518 |
+
ATOM 518 CB ARG A 63 28.584 17.235 20.484 1.00 81.38 C
|
| 519 |
+
ATOM 519 CD ARG A 63 28.211 16.301 18.175 1.00 76.66 C
|
| 520 |
+
ATOM 520 CG ARG A 63 29.116 17.143 19.062 1.00 77.83 C
|
| 521 |
+
ATOM 521 CZ ARG A 63 26.913 17.921 16.833 1.00 72.52 C
|
| 522 |
+
ATOM 522 N ARG A 63 30.787 17.708 21.465 1.00 83.80 N
|
| 523 |
+
ATOM 523 NE ARG A 63 26.995 17.019 17.807 1.00 69.38 N
|
| 524 |
+
ATOM 524 NH1 ARG A 63 27.979 18.232 16.105 1.00 61.29 N
|
| 525 |
+
ATOM 525 NH2 ARG A 63 25.755 18.515 16.582 1.00 57.13 N
|
| 526 |
+
ATOM 526 O ARG A 63 29.220 17.525 23.700 1.00 80.00 O
|
| 527 |
+
ATOM 527 C VAL A 64 25.815 18.413 24.249 1.00 88.67 C
|
| 528 |
+
ATOM 528 CA VAL A 64 27.063 19.290 24.165 1.00 87.33 C
|
| 529 |
+
ATOM 529 CB VAL A 64 26.685 20.774 24.369 1.00 83.80 C
|
| 530 |
+
ATOM 530 CG1 VAL A 64 27.937 21.645 24.450 1.00 70.46 C
|
| 531 |
+
ATOM 531 CG2 VAL A 64 25.770 21.252 23.241 1.00 68.88 C
|
| 532 |
+
ATOM 532 N VAL A 64 27.730 19.078 22.884 1.00 86.99 N
|
| 533 |
+
ATOM 533 O VAL A 64 25.326 17.919 23.230 1.00 87.00 O
|
| 534 |
+
ATOM 534 C ASN A 65 24.129 16.000 25.274 1.00 91.76 C
|
| 535 |
+
ATOM 535 CA ASN A 65 24.124 17.440 25.781 1.00 91.42 C
|
| 536 |
+
ATOM 536 CB ASN A 65 22.933 18.204 25.199 1.00 90.19 C
|
| 537 |
+
ATOM 537 CG ASN A 65 22.903 19.656 25.633 1.00 88.10 C
|
| 538 |
+
ATOM 538 N ASN A 65 25.375 18.123 25.466 1.00 90.65 N
|
| 539 |
+
ATOM 539 ND2 ASN A 65 22.517 20.540 24.720 1.00 86.49 N
|
| 540 |
+
ATOM 540 O ASN A 65 23.121 15.518 24.754 1.00 90.71 O
|
| 541 |
+
ATOM 541 OD1 ASN A 65 23.225 19.982 26.779 1.00 85.55 O
|
| 542 |
+
ATOM 542 C CYS A 66 25.432 13.027 25.969 1.00 93.30 C
|
| 543 |
+
ATOM 543 CA CYS A 66 25.494 14.072 24.860 1.00 93.09 C
|
| 544 |
+
ATOM 544 CB CYS A 66 26.834 13.975 24.132 1.00 91.63 C
|
| 545 |
+
ATOM 545 N CYS A 66 25.299 15.415 25.396 1.00 92.84 N
|
| 546 |
+
ATOM 546 O CYS A 66 25.735 13.325 27.125 1.00 92.75 O
|
| 547 |
+
ATOM 547 SG CYS A 66 26.936 15.010 22.655 1.00 85.71 S
|
| 548 |
+
ATOM 548 C PHE A 67 25.107 9.406 25.661 1.00 94.58 C
|
| 549 |
+
ATOM 549 CA PHE A 67 24.956 10.678 26.487 1.00 94.54 C
|
| 550 |
+
ATOM 550 CB PHE A 67 23.659 10.626 27.300 1.00 94.27 C
|
| 551 |
+
ATOM 551 CD1 PHE A 67 21.829 11.651 25.909 1.00 93.01 C
|
| 552 |
+
ATOM 552 CD2 PHE A 67 21.839 9.279 26.208 1.00 92.76 C
|
| 553 |
+
ATOM 553 CE1 PHE A 67 20.680 11.553 25.128 1.00 92.09 C
|
| 554 |
+
ATOM 554 CE2 PHE A 67 20.691 9.173 25.428 1.00 92.10 C
|
| 555 |
+
ATOM 555 CG PHE A 67 22.418 10.517 26.455 1.00 93.91 C
|
| 556 |
+
ATOM 556 CZ PHE A 67 20.113 10.311 24.890 1.00 91.56 C
|
| 557 |
+
ATOM 557 N PHE A 67 24.977 11.857 25.629 1.00 94.22 N
|
| 558 |
+
ATOM 558 O PHE A 67 25.047 9.447 24.431 1.00 94.26 O
|
| 559 |
+
ATOM 559 C CYS A 68 24.842 5.972 26.165 1.00 94.97 C
|
| 560 |
+
ATOM 560 CA CYS A 68 25.577 7.150 25.536 1.00 94.75 C
|
| 561 |
+
ATOM 561 CB CYS A 68 27.066 6.829 25.419 1.00 93.64 C
|
| 562 |
+
ATOM 562 N CYS A 68 25.375 8.368 26.312 1.00 94.65 N
|
| 563 |
+
ATOM 563 O CYS A 68 24.578 5.972 27.369 1.00 94.61 O
|
| 564 |
+
ATOM 564 SG CYS A 68 27.857 6.459 27.001 1.00 83.55 S
|
| 565 |
+
ATOM 565 C LEU A 69 24.863 2.593 25.391 1.00 95.17 C
|
| 566 |
+
ATOM 566 CA LEU A 69 23.863 3.714 25.652 1.00 95.32 C
|
| 567 |
+
ATOM 567 CB LEU A 69 22.577 3.461 24.860 1.00 94.71 C
|
| 568 |
+
ATOM 568 CD1 LEU A 69 20.393 4.262 23.926 1.00 86.48 C
|
| 569 |
+
ATOM 569 CD2 LEU A 69 21.000 4.773 26.308 1.00 86.09 C
|
| 570 |
+
ATOM 570 CG LEU A 69 21.531 4.576 24.892 1.00 91.97 C
|
| 571 |
+
ATOM 571 N LEU A 69 24.432 5.010 25.302 1.00 95.26 N
|
| 572 |
+
ATOM 572 O LEU A 69 25.367 2.451 24.275 1.00 94.63 O
|
| 573 |
+
ATOM 573 C VAL A 70 25.499 -0.566 26.070 1.00 94.50 C
|
| 574 |
+
ATOM 574 CA VAL A 70 26.153 0.795 26.296 1.00 94.59 C
|
| 575 |
+
ATOM 575 CB VAL A 70 27.041 0.755 27.561 1.00 93.85 C
|
| 576 |
+
ATOM 576 CG1 VAL A 70 28.154 -0.278 27.407 1.00 91.83 C
|
| 577 |
+
ATOM 577 CG2 VAL A 70 27.626 2.138 27.844 1.00 91.74 C
|
| 578 |
+
ATOM 578 N VAL A 70 25.125 1.826 26.396 1.00 94.60 N
|
| 579 |
+
ATOM 579 O VAL A 70 24.809 -1.085 26.951 1.00 93.96 O
|
| 580 |
+
ATOM 580 C PHE A 71 26.497 -3.374 24.327 1.00 93.26 C
|
| 581 |
+
ATOM 581 CA PHE A 71 25.291 -2.460 24.503 1.00 93.92 C
|
| 582 |
+
ATOM 582 CB PHE A 71 24.467 -2.424 23.213 1.00 93.65 C
|
| 583 |
+
ATOM 583 CD1 PHE A 71 21.987 -2.732 23.504 1.00 92.53 C
|
| 584 |
+
ATOM 584 CD2 PHE A 71 22.858 -0.507 23.459 1.00 92.16 C
|
| 585 |
+
ATOM 585 CE1 PHE A 71 20.699 -2.230 23.673 1.00 91.43 C
|
| 586 |
+
ATOM 586 CE2 PHE A 71 21.574 0.003 23.628 1.00 91.43 C
|
| 587 |
+
ATOM 587 CG PHE A 71 23.076 -1.877 23.395 1.00 93.44 C
|
| 588 |
+
ATOM 588 CZ PHE A 71 20.496 -0.860 23.734 1.00 91.28 C
|
| 589 |
+
ATOM 589 N PHE A 71 25.710 -1.116 24.881 1.00 93.89 N
|
| 590 |
+
ATOM 590 O PHE A 71 27.632 -2.902 24.237 1.00 92.31 O
|
| 591 |
+
ATOM 591 C PRO A 72 28.260 -5.354 22.959 1.00 90.72 C
|
| 592 |
+
ATOM 592 CA PRO A 72 27.410 -5.595 24.206 1.00 92.02 C
|
| 593 |
+
ATOM 593 CB PRO A 72 26.739 -6.969 24.153 1.00 91.00 C
|
| 594 |
+
ATOM 594 CD PRO A 72 24.933 -5.435 24.703 1.00 86.98 C
|
| 595 |
+
ATOM 595 CG PRO A 72 25.483 -6.811 24.948 1.00 88.46 C
|
| 596 |
+
ATOM 596 N PRO A 72 26.280 -4.669 24.308 1.00 92.55 N
|
| 597 |
+
ATOM 597 O PRO A 72 29.486 -5.478 23.010 1.00 88.42 O
|
| 598 |
+
ATOM 598 C PHE A 73 28.713 -3.555 20.215 1.00 89.38 C
|
| 599 |
+
ATOM 599 CA PHE A 73 28.496 -4.983 20.701 1.00 89.66 C
|
| 600 |
+
ATOM 600 CB PHE A 73 27.801 -5.808 19.613 1.00 86.75 C
|
| 601 |
+
ATOM 601 CD1 PHE A 73 28.772 -8.089 20.039 1.00 68.93 C
|
| 602 |
+
ATOM 602 CD2 PHE A 73 26.403 -7.813 20.195 1.00 69.65 C
|
| 603 |
+
ATOM 603 CE1 PHE A 73 28.641 -9.439 20.356 1.00 65.47 C
|
| 604 |
+
ATOM 604 CE2 PHE A 73 26.263 -9.161 20.512 1.00 63.57 C
|
| 605 |
+
ATOM 605 CG PHE A 73 27.656 -7.265 19.956 1.00 76.37 C
|
| 606 |
+
ATOM 606 CZ PHE A 73 27.383 -9.973 20.591 1.00 66.21 C
|
| 607 |
+
ATOM 607 N PHE A 73 27.715 -4.999 21.933 1.00 90.08 N
|
| 608 |
+
ATOM 608 O PHE A 73 29.479 -3.322 19.278 1.00 86.90 O
|
| 609 |
+
ATOM 609 C ARG A 74 27.678 -0.271 21.490 1.00 91.39 C
|
| 610 |
+
ATOM 610 CA ARG A 74 28.147 -1.262 20.431 1.00 91.18 C
|
| 611 |
+
ATOM 611 CB ARG A 74 27.336 -1.078 19.146 1.00 89.70 C
|
| 612 |
+
ATOM 612 CD ARG A 74 26.767 0.402 17.190 1.00 81.58 C
|
| 613 |
+
ATOM 613 CG ARG A 74 27.411 0.325 18.567 1.00 84.00 C
|
| 614 |
+
ATOM 614 CZ ARG A 74 26.363 2.113 15.451 1.00 75.07 C
|
| 615 |
+
ATOM 615 N ARG A 74 28.038 -2.635 20.913 1.00 91.15 N
|
| 616 |
+
ATOM 616 NE ARG A 74 26.763 1.767 16.672 1.00 77.38 N
|
| 617 |
+
ATOM 617 NH1 ARG A 74 25.926 1.197 14.595 1.00 66.82 N
|
| 618 |
+
ATOM 618 NH2 ARG A 74 26.402 3.386 15.083 1.00 64.46 N
|
| 619 |
+
ATOM 619 O ARG A 74 26.714 -0.536 22.214 1.00 90.64 O
|
| 620 |
+
ATOM 620 C THR A 75 27.340 3.021 21.366 1.00 92.75 C
|
| 621 |
+
ATOM 621 CA THR A 75 27.983 1.992 22.291 1.00 92.67 C
|
| 622 |
+
ATOM 622 CB THR A 75 29.139 2.647 23.068 1.00 91.75 C
|
| 623 |
+
ATOM 623 CG2 THR A 75 28.657 3.868 23.846 1.00 88.89 C
|
| 624 |
+
ATOM 624 N THR A 75 28.445 0.833 21.533 1.00 92.42 N
|
| 625 |
+
ATOM 625 O THR A 75 27.923 3.399 20.348 1.00 92.19 O
|
| 626 |
+
ATOM 626 OG1 THR A 75 29.689 1.696 23.986 1.00 89.51 O
|
| 627 |
+
ATOM 627 C PHE A 76 25.618 5.760 21.562 1.00 93.61 C
|
| 628 |
+
ATOM 628 CA PHE A 76 25.463 4.393 20.909 1.00 93.60 C
|
| 629 |
+
ATOM 629 CB PHE A 76 23.978 4.045 20.765 1.00 93.03 C
|
| 630 |
+
ATOM 630 CD1 PHE A 76 23.451 2.968 18.554 1.00 89.13 C
|
| 631 |
+
ATOM 631 CD2 PHE A 76 23.742 1.560 20.464 1.00 88.98 C
|
| 632 |
+
ATOM 632 CE1 PHE A 76 23.209 1.849 17.760 1.00 88.45 C
|
| 633 |
+
ATOM 633 CE2 PHE A 76 23.502 0.437 19.677 1.00 88.83 C
|
| 634 |
+
ATOM 634 CG PHE A 76 23.718 2.834 19.911 1.00 91.57 C
|
| 635 |
+
ATOM 635 CZ PHE A 76 23.236 0.584 18.326 1.00 87.65 C
|
| 636 |
+
ATOM 636 N PHE A 76 26.158 3.368 21.679 1.00 93.38 N
|
| 637 |
+
ATOM 637 O PHE A 76 25.212 5.955 22.710 1.00 93.13 O
|
| 638 |
+
ATOM 638 C TYR A 77 25.284 8.965 20.758 1.00 93.25 C
|
| 639 |
+
ATOM 639 CA TYR A 77 26.390 8.072 21.308 1.00 93.19 C
|
| 640 |
+
ATOM 640 CB TYR A 77 27.759 8.624 20.898 1.00 92.18 C
|
| 641 |
+
ATOM 641 CD1 TYR A 77 29.424 8.175 22.744 1.00 84.90 C
|
| 642 |
+
ATOM 642 CD2 TYR A 77 29.521 6.823 20.776 1.00 85.01 C
|
| 643 |
+
ATOM 643 CE1 TYR A 77 30.496 7.475 23.286 1.00 85.02 C
|
| 644 |
+
ATOM 644 CE2 TYR A 77 30.594 6.116 21.309 1.00 85.52 C
|
| 645 |
+
ATOM 645 CG TYR A 77 28.922 7.860 21.483 1.00 89.14 C
|
| 646 |
+
ATOM 646 CZ TYR A 77 31.074 6.448 22.562 1.00 83.64 C
|
| 647 |
+
ATOM 647 N TYR A 77 26.231 6.698 20.843 1.00 92.89 N
|
| 648 |
+
ATOM 648 O TYR A 77 25.044 8.993 19.549 1.00 92.77 O
|
| 649 |
+
ATOM 649 OH TYR A 77 32.136 5.752 23.094 1.00 75.66 O
|
| 650 |
+
ATOM 650 C LEU A 78 23.596 11.890 21.886 1.00 94.64 C
|
| 651 |
+
ATOM 651 CA LEU A 78 23.471 10.486 21.304 1.00 94.84 C
|
| 652 |
+
ATOM 652 CB LEU A 78 22.185 9.825 21.808 1.00 94.44 C
|
| 653 |
+
ATOM 653 CD1 LEU A 78 20.772 7.781 22.141 1.00 90.98 C
|
| 654 |
+
ATOM 654 CD2 LEU A 78 21.753 8.272 19.884 1.00 90.66 C
|
| 655 |
+
ATOM 655 CG LEU A 78 21.962 8.370 21.391 1.00 93.29 C
|
| 656 |
+
ATOM 656 N LEU A 78 24.632 9.674 21.649 1.00 94.73 N
|
| 657 |
+
ATOM 657 O LEU A 78 24.082 12.061 23.007 1.00 94.14 O
|
| 658 |
+
ATOM 658 C CYS A 79 21.706 14.838 21.444 1.00 94.35 C
|
| 659 |
+
ATOM 659 CA CYS A 79 23.112 14.265 21.583 1.00 94.31 C
|
| 660 |
+
ATOM 660 CB CYS A 79 24.103 15.123 20.798 1.00 93.05 C
|
| 661 |
+
ATOM 661 N CYS A 79 23.159 12.881 21.126 1.00 94.30 N
|
| 662 |
+
ATOM 662 O CYS A 79 21.072 14.688 20.397 1.00 93.79 O
|
| 663 |
+
ATOM 663 SG CYS A 79 25.809 14.539 20.897 1.00 78.80 S
|
| 664 |
+
ATOM 664 C ALA A 80 20.223 17.600 22.099 1.00 93.41 C
|
| 665 |
+
ATOM 665 CA ALA A 80 20.014 16.125 22.433 1.00 93.88 C
|
| 666 |
+
ATOM 666 CB ALA A 80 19.286 15.984 23.768 1.00 93.12 C
|
| 667 |
+
ATOM 667 N ALA A 80 21.287 15.410 22.470 1.00 93.80 N
|
| 668 |
+
ATOM 668 O ALA A 80 21.339 18.116 22.208 1.00 92.52 O
|
| 669 |
+
ATOM 669 C LYS A 81 19.534 20.581 22.550 1.00 92.78 C
|
| 670 |
+
ATOM 670 CA LYS A 81 19.257 19.716 21.324 1.00 92.98 C
|
| 671 |
+
ATOM 671 CB LYS A 81 17.961 20.166 20.647 1.00 91.53 C
|
| 672 |
+
ATOM 672 CD LYS A 81 16.736 21.934 19.340 1.00 78.31 C
|
| 673 |
+
ATOM 673 CE LYS A 81 16.759 23.373 18.841 1.00 70.23 C
|
| 674 |
+
ATOM 674 CG LYS A 81 18.010 21.584 20.098 1.00 83.00 C
|
| 675 |
+
ATOM 675 N LYS A 81 19.184 18.303 21.683 1.00 93.43 N
|
| 676 |
+
ATOM 676 NZ LYS A 81 15.495 23.732 18.130 1.00 62.91 N
|
| 677 |
+
ATOM 677 O LYS A 81 20.208 21.609 22.452 1.00 91.56 O
|
| 678 |
+
ATOM 678 C THR A 82 19.637 20.021 26.063 1.00 92.69 C
|
| 679 |
+
ATOM 679 CA THR A 82 19.198 20.944 24.929 1.00 92.59 C
|
| 680 |
+
ATOM 680 CB THR A 82 17.906 21.677 25.331 1.00 91.95 C
|
| 681 |
+
ATOM 681 CG2 THR A 82 17.361 22.507 24.174 1.00 89.25 C
|
| 682 |
+
ATOM 682 N THR A 82 19.017 20.191 23.692 1.00 92.63 N
|
| 683 |
+
ATOM 683 O THR A 82 19.449 18.805 25.989 1.00 92.14 O
|
| 684 |
+
ATOM 684 OG1 THR A 82 16.918 20.714 25.721 1.00 90.31 O
|
| 685 |
+
ATOM 685 C GLY A 83 19.376 19.271 29.029 1.00 91.17 C
|
| 686 |
+
ATOM 686 CA GLY A 83 20.570 19.860 28.301 1.00 90.97 C
|
| 687 |
+
ATOM 687 N GLY A 83 20.201 20.624 27.120 1.00 90.81 N
|
| 688 |
+
ATOM 688 O GLY A 83 19.447 18.156 29.549 1.00 90.38 O
|
| 689 |
+
ATOM 689 C VAL A 84 16.516 18.318 28.940 1.00 92.87 C
|
| 690 |
+
ATOM 690 CA VAL A 84 17.039 19.565 29.648 1.00 92.51 C
|
| 691 |
+
ATOM 691 CB VAL A 84 15.954 20.665 29.663 1.00 91.48 C
|
| 692 |
+
ATOM 692 CG1 VAL A 84 14.623 20.103 30.159 1.00 86.25 C
|
| 693 |
+
ATOM 693 CG2 VAL A 84 16.399 21.840 30.531 1.00 84.99 C
|
| 694 |
+
ATOM 694 N VAL A 84 18.261 20.027 28.997 1.00 92.32 N
|
| 695 |
+
ATOM 695 O VAL A 84 16.145 17.337 29.589 1.00 92.42 O
|
| 696 |
+
ATOM 696 C GLU A 85 17.008 15.917 27.115 1.00 93.46 C
|
| 697 |
+
ATOM 697 CA GLU A 85 16.094 17.118 26.884 1.00 93.09 C
|
| 698 |
+
ATOM 698 CB GLU A 85 16.021 17.443 25.389 1.00 91.62 C
|
| 699 |
+
ATOM 699 CD GLU A 85 14.705 18.526 23.505 1.00 78.33 C
|
| 700 |
+
ATOM 700 CG GLU A 85 14.828 18.305 25.005 1.00 82.98 C
|
| 701 |
+
ATOM 701 N GLU A 85 16.547 18.280 27.640 1.00 92.96 N
|
| 702 |
+
ATOM 702 O GLU A 85 16.534 14.787 27.253 1.00 93.00 O
|
| 703 |
+
ATOM 703 OE1 GLU A 85 15.573 18.038 22.747 1.00 75.11 O
|
| 704 |
+
ATOM 704 OE2 GLU A 85 13.733 19.193 23.086 1.00 72.67 O
|
| 705 |
+
ATOM 705 C ALA A 86 18.977 14.479 28.751 1.00 93.20 C
|
| 706 |
+
ATOM 706 CA ALA A 86 19.255 15.100 27.385 1.00 93.44 C
|
| 707 |
+
ATOM 707 CB ALA A 86 20.691 15.616 27.321 1.00 92.85 C
|
| 708 |
+
ATOM 708 N ALA A 86 18.313 16.177 27.097 1.00 93.34 N
|
| 709 |
+
ATOM 709 O ALA A 86 18.955 13.254 28.891 1.00 92.47 O
|
| 710 |
+
ATOM 710 C ASP A 87 17.111 14.049 31.125 1.00 92.88 C
|
| 711 |
+
ATOM 711 CA ASP A 87 18.395 14.873 31.093 1.00 92.70 C
|
| 712 |
+
ATOM 712 CB ASP A 87 18.291 16.047 32.070 1.00 91.15 C
|
| 713 |
+
ATOM 713 CG ASP A 87 19.642 16.620 32.456 1.00 82.96 C
|
| 714 |
+
ATOM 714 N ASP A 87 18.679 15.353 29.745 1.00 92.73 N
|
| 715 |
+
ATOM 715 O ASP A 87 17.042 13.023 31.805 1.00 92.26 O
|
| 716 |
+
ATOM 716 OD1 ASP A 87 20.681 16.002 32.134 1.00 76.33 O
|
| 717 |
+
ATOM 717 OD2 ASP A 87 19.671 17.696 33.091 1.00 81.57 O
|
| 718 |
+
ATOM 718 C GLU A 88 15.057 12.350 29.742 1.00 93.37 C
|
| 719 |
+
ATOM 719 CA GLU A 88 14.865 13.740 30.344 1.00 93.13 C
|
| 720 |
+
ATOM 720 CB GLU A 88 13.831 14.525 29.534 1.00 92.21 C
|
| 721 |
+
ATOM 721 CD GLU A 88 12.349 16.584 29.393 1.00 85.55 C
|
| 722 |
+
ATOM 722 CG GLU A 88 13.311 15.769 30.241 1.00 88.17 C
|
| 723 |
+
ATOM 723 N GLU A 88 16.129 14.467 30.405 1.00 93.03 N
|
| 724 |
+
ATOM 724 O GLU A 88 14.497 11.370 30.238 1.00 92.96 O
|
| 725 |
+
ATOM 725 OE1 GLU A 88 12.249 16.327 28.172 1.00 82.84 O
|
| 726 |
+
ATOM 726 OE2 GLU A 88 11.690 17.488 29.954 1.00 80.85 O
|
| 727 |
+
ATOM 727 C TRP A 89 16.891 10.102 28.996 1.00 94.11 C
|
| 728 |
+
ATOM 728 CA TRP A 89 16.127 11.007 28.035 1.00 94.49 C
|
| 729 |
+
ATOM 729 CB TRP A 89 16.925 11.189 26.742 1.00 94.17 C
|
| 730 |
+
ATOM 730 CD1 TRP A 89 16.054 12.721 24.875 1.00 92.05 C
|
| 731 |
+
ATOM 731 CD2 TRP A 89 15.143 10.676 24.894 1.00 91.99 C
|
| 732 |
+
ATOM 732 CE2 TRP A 89 14.580 11.412 23.828 1.00 92.75 C
|
| 733 |
+
ATOM 733 CE3 TRP A 89 14.721 9.356 25.104 1.00 92.91 C
|
| 734 |
+
ATOM 734 CG TRP A 89 16.083 11.532 25.550 1.00 93.64 C
|
| 735 |
+
ATOM 735 CH2 TRP A 89 13.222 9.577 23.200 1.00 90.65 C
|
| 736 |
+
ATOM 736 CZ2 TRP A 89 13.617 10.870 22.973 1.00 91.09 C
|
| 737 |
+
ATOM 737 CZ3 TRP A 89 13.763 8.819 24.251 1.00 91.36 C
|
| 738 |
+
ATOM 738 N TRP A 89 15.845 12.299 28.651 1.00 94.06 N
|
| 739 |
+
ATOM 739 NE1 TRP A 89 15.152 12.656 23.839 1.00 92.12 N
|
| 740 |
+
ATOM 740 O TRP A 89 16.542 8.931 29.166 1.00 93.44 O
|
| 741 |
+
ATOM 741 C ILE A 90 17.894 9.303 31.671 1.00 93.82 C
|
| 742 |
+
ATOM 742 CA ILE A 90 18.739 9.839 30.517 1.00 94.12 C
|
| 743 |
+
ATOM 743 CB ILE A 90 19.922 10.670 31.062 1.00 93.47 C
|
| 744 |
+
ATOM 744 CD1 ILE A 90 21.933 12.061 30.293 1.00 87.90 C
|
| 745 |
+
ATOM 745 CG1 ILE A 90 20.916 10.984 29.938 1.00 90.92 C
|
| 746 |
+
ATOM 746 CG2 ILE A 90 20.612 9.937 32.216 1.00 90.55 C
|
| 747 |
+
ATOM 747 N ILE A 90 17.903 10.627 29.618 1.00 94.11 N
|
| 748 |
+
ATOM 748 O ILE A 90 17.990 8.124 32.023 1.00 93.08 O
|
| 749 |
+
ATOM 749 C LYS A 91 15.236 8.627 32.960 1.00 93.50 C
|
| 750 |
+
ATOM 750 CA LYS A 91 16.191 9.754 33.344 1.00 93.35 C
|
| 751 |
+
ATOM 751 CB LYS A 91 15.400 10.958 33.861 1.00 92.00 C
|
| 752 |
+
ATOM 752 CD LYS A 91 15.380 13.093 35.192 1.00 77.37 C
|
| 753 |
+
ATOM 753 CE LYS A 91 16.205 14.068 36.023 1.00 68.35 C
|
| 754 |
+
ATOM 754 CG LYS A 91 16.219 11.916 34.712 1.00 82.85 C
|
| 755 |
+
ATOM 755 N LYS A 91 17.030 10.140 32.214 1.00 93.47 N
|
| 756 |
+
ATOM 756 NZ LYS A 91 15.422 15.286 36.387 1.00 59.58 N
|
| 757 |
+
ATOM 757 O LYS A 91 15.101 7.644 33.691 1.00 92.91 O
|
| 758 |
+
ATOM 758 C ILE A 92 14.277 6.473 31.045 1.00 93.44 C
|
| 759 |
+
ATOM 759 CA ILE A 92 13.580 7.774 31.436 1.00 93.18 C
|
| 760 |
+
ATOM 760 CB ILE A 92 12.688 8.273 30.277 1.00 92.45 C
|
| 761 |
+
ATOM 761 CD1 ILE A 92 10.358 7.960 29.258 1.00 84.90 C
|
| 762 |
+
ATOM 762 CG1 ILE A 92 11.466 7.362 30.113 1.00 88.52 C
|
| 763 |
+
ATOM 763 CG2 ILE A 92 13.490 8.352 28.974 1.00 87.80 C
|
| 764 |
+
ATOM 764 N ILE A 92 14.575 8.773 31.811 1.00 93.09 N
|
| 765 |
+
ATOM 765 O ILE A 92 13.798 5.383 31.367 1.00 93.01 O
|
| 766 |
+
ATOM 766 C LEU A 93 16.689 4.585 31.229 1.00 94.20 C
|
| 767 |
+
ATOM 767 CA LEU A 93 16.155 5.320 30.004 1.00 94.50 C
|
| 768 |
+
ATOM 768 CB LEU A 93 17.309 5.674 29.063 1.00 94.23 C
|
| 769 |
+
ATOM 769 CD1 LEU A 93 18.113 6.745 26.943 1.00 92.62 C
|
| 770 |
+
ATOM 770 CD2 LEU A 93 16.399 4.914 26.849 1.00 92.32 C
|
| 771 |
+
ATOM 771 CG LEU A 93 16.921 6.105 27.647 1.00 93.80 C
|
| 772 |
+
ATOM 772 N LEU A 93 15.428 6.523 30.395 1.00 94.33 N
|
| 773 |
+
ATOM 773 O LEU A 93 16.595 3.358 31.312 1.00 93.57 O
|
| 774 |
+
ATOM 774 C ARG A 94 16.525 4.111 34.195 1.00 93.56 C
|
| 775 |
+
ATOM 775 CA ARG A 94 17.675 4.741 33.415 1.00 94.08 C
|
| 776 |
+
ATOM 776 CB ARG A 94 18.399 5.769 34.288 1.00 93.60 C
|
| 777 |
+
ATOM 777 CD ARG A 94 20.469 7.142 34.700 1.00 91.43 C
|
| 778 |
+
ATOM 778 CG ARG A 94 19.780 6.147 33.777 1.00 92.48 C
|
| 779 |
+
ATOM 779 CZ ARG A 94 22.629 8.345 34.782 1.00 88.60 C
|
| 780 |
+
ATOM 780 N ARG A 94 17.197 5.360 32.184 1.00 94.15 N
|
| 781 |
+
ATOM 781 NE ARG A 94 21.855 7.376 34.302 1.00 90.41 N
|
| 782 |
+
ATOM 782 NH1 ARG A 94 22.165 9.195 35.691 1.00 85.26 N
|
| 783 |
+
ATOM 783 NH2 ARG A 94 23.875 8.467 34.350 1.00 84.99 N
|
| 784 |
+
ATOM 784 O ARG A 94 16.680 3.037 34.780 1.00 92.71 O
|
| 785 |
+
ATOM 785 C TRP A 95 13.860 2.939 34.156 1.00 92.50 C
|
| 786 |
+
ATOM 786 CA TRP A 95 14.291 4.244 34.817 1.00 92.62 C
|
| 787 |
+
ATOM 787 CB TRP A 95 13.134 5.247 34.800 1.00 91.49 C
|
| 788 |
+
ATOM 788 CD1 TRP A 95 11.616 4.488 36.725 1.00 75.29 C
|
| 789 |
+
ATOM 789 CD2 TRP A 95 10.671 4.364 34.700 1.00 76.54 C
|
| 790 |
+
ATOM 790 CE2 TRP A 95 9.737 3.920 35.662 1.00 79.55 C
|
| 791 |
+
ATOM 791 CE3 TRP A 95 10.299 4.377 33.348 1.00 84.47 C
|
| 792 |
+
ATOM 792 CG TRP A 95 11.865 4.723 35.402 1.00 84.46 C
|
| 793 |
+
ATOM 793 CH2 TRP A 95 8.116 3.513 33.986 1.00 79.67 C
|
| 794 |
+
ATOM 794 CZ2 TRP A 95 8.453 3.491 35.314 1.00 83.85 C
|
| 795 |
+
ATOM 795 CZ3 TRP A 95 9.021 3.950 33.005 1.00 81.12 C
|
| 796 |
+
ATOM 796 N TRP A 95 15.464 4.802 34.153 1.00 92.44 N
|
| 797 |
+
ATOM 797 NE1 TRP A 95 10.338 4.005 36.889 1.00 86.91 N
|
| 798 |
+
ATOM 798 O TRP A 95 13.570 1.954 34.840 1.00 91.67 O
|
| 799 |
+
ATOM 799 C LYS A 96 14.484 0.547 32.459 1.00 92.25 C
|
| 800 |
+
ATOM 800 CA LYS A 96 13.503 1.666 32.125 1.00 92.22 C
|
| 801 |
+
ATOM 801 CB LYS A 96 13.484 1.915 30.615 1.00 91.21 C
|
| 802 |
+
ATOM 802 CD LYS A 96 11.000 1.887 30.214 1.00 83.35 C
|
| 803 |
+
ATOM 803 CE LYS A 96 9.808 2.648 29.647 1.00 77.80 C
|
| 804 |
+
ATOM 804 CG LYS A 96 12.280 2.710 30.133 1.00 86.82 C
|
| 805 |
+
ATOM 805 N LYS A 96 13.839 2.893 32.842 1.00 92.34 N
|
| 806 |
+
ATOM 806 NZ LYS A 96 8.561 1.827 29.678 1.00 71.86 N
|
| 807 |
+
ATOM 807 O LYS A 96 14.078 -0.592 32.695 1.00 91.50 O
|
| 808 |
+
ATOM 808 C LEU A 97 16.495 -0.717 34.275 1.00 93.19 C
|
| 809 |
+
ATOM 809 CA LEU A 97 16.703 -0.173 32.865 1.00 93.60 C
|
| 810 |
+
ATOM 810 CB LEU A 97 18.110 0.417 32.735 1.00 92.49 C
|
| 811 |
+
ATOM 811 CD1 LEU A 97 18.069 1.027 30.304 1.00 78.06 C
|
| 812 |
+
ATOM 812 CD2 LEU A 97 20.262 0.654 31.466 1.00 77.70 C
|
| 813 |
+
ATOM 813 CG LEU A 97 18.799 0.233 31.382 1.00 86.74 C
|
| 814 |
+
ATOM 814 N LEU A 97 15.696 0.834 32.543 1.00 93.73 N
|
| 815 |
+
ATOM 815 O LEU A 97 16.720 -1.903 34.526 1.00 92.04 O
|
| 816 |
+
ATOM 816 C SER A 98 14.631 -1.203 36.646 1.00 91.51 C
|
| 817 |
+
ATOM 817 CA SER A 98 15.830 -0.268 36.530 1.00 92.39 C
|
| 818 |
+
ATOM 818 CB SER A 98 15.625 0.950 37.432 1.00 91.41 C
|
| 819 |
+
ATOM 819 N SER A 98 16.044 0.149 35.149 1.00 92.84 N
|
| 820 |
+
ATOM 820 O SER A 98 14.548 -2.003 37.581 1.00 89.89 O
|
| 821 |
+
ATOM 821 OG SER A 98 14.330 1.499 37.250 1.00 82.95 O
|
| 822 |
+
ATOM 822 C GLN A 99 12.760 -3.240 35.176 1.00 88.76 C
|
| 823 |
+
ATOM 823 CA GLN A 99 12.462 -1.852 35.738 1.00 89.75 C
|
| 824 |
+
ATOM 824 CB GLN A 99 11.341 -1.191 34.935 1.00 88.45 C
|
| 825 |
+
ATOM 825 CD GLN A 99 10.338 0.047 36.902 1.00 79.70 C
|
| 826 |
+
ATOM 826 CG GLN A 99 10.894 0.153 35.494 1.00 83.60 C
|
| 827 |
+
ATOM 827 N GLN A 99 13.657 -1.016 35.735 1.00 90.27 N
|
| 828 |
+
ATOM 828 NE2 GLN A 99 10.980 0.727 37.846 1.00 77.19 N
|
| 829 |
+
ATOM 829 O GLN A 99 11.955 -4.162 35.325 1.00 86.68 O
|
| 830 |
+
ATOM 830 OE1 GLN A 99 9.339 -0.639 37.139 1.00 78.41 O
|
| 831 |
+
ATOM 831 C ILE A 100 15.082 -5.535 34.887 1.00 85.11 C
|
| 832 |
+
ATOM 832 CA ILE A 100 14.299 -4.683 33.890 1.00 88.28 C
|
| 833 |
+
ATOM 833 CB ILE A 100 15.139 -4.439 32.618 1.00 87.36 C
|
| 834 |
+
ATOM 834 CD1 ILE A 100 15.122 -3.111 30.426 1.00 84.64 C
|
| 835 |
+
ATOM 835 CG1 ILE A 100 14.300 -3.720 31.554 1.00 86.84 C
|
| 836 |
+
ATOM 836 CG2 ILE A 100 15.697 -5.757 32.076 1.00 85.58 C
|
| 837 |
+
ATOM 837 N ILE A 100 13.903 -3.427 34.518 1.00 89.06 N
|
| 838 |
+
ATOM 838 O ILE A 100 14.868 -6.746 34.981 1.00 80.03 O
|
| 839 |
+
TER 839 ILE A 100
|
| 840 |
+
END
|
1fao/1fao_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fkb/1fkb_ligand.mol2
ADDED
|
@@ -0,0 +1,307 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:44 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fkb_ligand
|
| 7 |
+
144 147 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 4.6330 8.5000 12.8470 C.2 1 RAP 0.2604
|
| 14 |
+
2 O1 4.2640 9.5930 13.6790 O.3 1 RAP -0.2690
|
| 15 |
+
3 O2 5.3670 8.7260 11.8880 O.2 1 RAP -0.3678
|
| 16 |
+
4 C2 4.1770 7.0700 13.1350 C.3 1 RAP 0.1457
|
| 17 |
+
5 C3 3.7200 6.3740 11.8620 C.3 1 RAP -0.0106
|
| 18 |
+
6 C4 2.3540 6.8320 11.3720 C.3 1 RAP -0.0469
|
| 19 |
+
7 C5 1.3600 6.6530 12.5050 C.3 1 RAP -0.0320
|
| 20 |
+
8 C6 1.7830 7.4300 13.7130 C.3 1 RAP 0.0376
|
| 21 |
+
9 N7 3.1050 6.9340 14.1270 N.am 1 RAP -0.2402
|
| 22 |
+
10 C8 3.3850 6.5490 15.3820 C.2 1 RAP 0.2778
|
| 23 |
+
11 O3 4.5520 6.2370 15.6540 O.2 1 RAP -0.3605
|
| 24 |
+
12 C9 2.3970 6.4090 16.3810 C.2 1 RAP 0.2928
|
| 25 |
+
13 O4 1.7830 5.3390 16.4740 O.2 1 RAP -0.2853
|
| 26 |
+
14 C10 2.0560 7.5410 17.3680 C.3 1 RAP 0.2514
|
| 27 |
+
15 O5 1.2800 8.4570 16.6310 O.3 1 RAP -0.3442
|
| 28 |
+
16 O6 1.3100 6.9920 18.4580 O.3 1 RAP -0.3640
|
| 29 |
+
17 C11 3.3320 8.2820 17.9400 C.3 1 RAP 0.0171
|
| 30 |
+
18 C12 2.9420 9.5910 18.6640 C.3 1 RAP -0.0442
|
| 31 |
+
19 C13 2.0100 10.4230 17.7950 C.3 1 RAP -0.0262
|
| 32 |
+
20 C14 0.8420 9.6280 17.2210 C.3 1 RAP 0.0648
|
| 33 |
+
21 C15 0.1930 10.4130 16.0940 C.3 1 RAP 0.0138
|
| 34 |
+
22 C16 -0.5820 11.6640 16.4900 C.3 1 RAP 0.1022
|
| 35 |
+
23 O7 -1.6270 11.2720 17.3240 O.3 1 RAP -0.3621
|
| 36 |
+
24 C17 -1.1450 12.3710 15.2760 C.2 1 RAP -0.0250
|
| 37 |
+
25 C18 -0.6720 13.5710 14.9670 C.2 1 RAP -0.0775
|
| 38 |
+
26 C19 -1.0960 14.3670 13.8070 C.2 1 RAP -0.0996
|
| 39 |
+
27 C20 -0.5860 15.5780 13.6340 C.2 1 RAP -0.0996
|
| 40 |
+
28 C21 -0.9000 16.3770 12.4350 C.2 1 RAP -0.0930
|
| 41 |
+
29 C22 -0.2480 17.4880 12.1490 C.2 1 RAP -0.0860
|
| 42 |
+
30 C23 -0.4500 18.2890 10.8810 C.3 1 RAP -0.0173
|
| 43 |
+
31 C24 0.9110 18.4010 10.2160 C.3 1 RAP -0.0224
|
| 44 |
+
32 C25 1.6740 17.1120 9.9750 C.3 1 RAP 0.0349
|
| 45 |
+
33 C26 3.1570 17.3910 9.7710 C.2 1 RAP 0.1412
|
| 46 |
+
34 O8 3.6110 17.6690 8.6630 O.2 1 RAP -0.3883
|
| 47 |
+
35 C27 4.0480 17.2970 11.0050 C.3 1 RAP 0.1649
|
| 48 |
+
36 O9 5.2100 18.0500 10.7780 O.3 1 RAP -0.3559
|
| 49 |
+
37 C28 4.5130 15.8410 11.3290 C.3 1 RAP 0.1228
|
| 50 |
+
38 O10 4.8240 15.2000 10.0840 O.3 1 RAP -0.3755
|
| 51 |
+
39 C29 3.4620 15.0140 12.0940 C.2 1 RAP -0.0479
|
| 52 |
+
40 C30 2.8080 13.9890 11.5490 C.2 1 RAP -0.0859
|
| 53 |
+
41 C31 1.7730 13.0420 12.1750 C.3 1 RAP 0.0356
|
| 54 |
+
42 C32 2.4330 11.7010 12.4950 C.2 1 RAP 0.1142
|
| 55 |
+
43 O11 2.2640 10.7010 11.7910 O.2 1 RAP -0.3898
|
| 56 |
+
44 C33 3.3580 11.6930 13.7070 C.3 1 RAP 0.0533
|
| 57 |
+
45 C34 4.6300 10.9090 13.4550 C.3 1 RAP 0.1058
|
| 58 |
+
46 C35 5.8460 11.1690 14.3670 C.3 1 RAP -0.0106
|
| 59 |
+
47 C36 6.5510 12.4800 14.0270 C.3 1 RAP -0.0447
|
| 60 |
+
48 C37 7.2100 12.5860 12.6500 C.3 1 RAP -0.0382
|
| 61 |
+
49 C38 7.8120 13.9830 12.4610 C.3 1 RAP -0.0213
|
| 62 |
+
50 C39 8.3860 14.2020 11.0590 C.3 1 RAP 0.0844
|
| 63 |
+
51 O12 9.0410 15.4440 11.0860 O.3 1 RAP -0.3772
|
| 64 |
+
52 C40 9.3990 13.0570 10.7110 C.3 1 RAP 0.0813
|
| 65 |
+
53 O13 9.8030 13.1890 9.3490 O.3 1 RAP -0.3892
|
| 66 |
+
54 C41 8.8190 11.6450 10.9300 C.3 1 RAP -0.0242
|
| 67 |
+
55 C42 8.2430 11.5050 12.3320 C.3 1 RAP -0.0477
|
| 68 |
+
56 C43 4.2580 7.4120 18.8400 C.3 1 RAP -0.0585
|
| 69 |
+
57 C44 -2.2570 11.6210 14.5220 C.3 1 RAP -0.0204
|
| 70 |
+
58 C45 -1.0140 19.6680 11.1900 C.3 1 RAP -0.0527
|
| 71 |
+
59 C46 1.0990 16.3270 8.7930 C.3 1 RAP -0.0461
|
| 72 |
+
60 C47 3.2220 15.4750 13.5190 C.3 1 RAP -0.0370
|
| 73 |
+
61 C48 0.6250 12.8300 11.1750 C.3 1 RAP -0.0434
|
| 74 |
+
62 C49 5.4820 11.1300 15.8240 C.3 1 RAP -0.0596
|
| 75 |
+
63 C50 -2.1230 12.2430 18.1890 C.3 1 RAP 0.0405
|
| 76 |
+
64 C51 5.1340 19.3870 11.1300 C.3 1 RAP 0.0402
|
| 77 |
+
65 C52 8.3520 16.5240 10.5560 C.3 1 RAP 0.0369
|
| 78 |
+
66 H1 5.0537 6.5322 13.5251 H 1 RAP 0.0820
|
| 79 |
+
67 H2 3.6751 5.2919 12.0545 H 1 RAP 0.0314
|
| 80 |
+
68 H3 4.4581 6.5755 11.0717 H 1 RAP 0.0314
|
| 81 |
+
69 H4 2.0461 6.2260 10.5072 H 1 RAP 0.0268
|
| 82 |
+
70 H5 2.3990 7.8916 11.0800 H 1 RAP 0.0268
|
| 83 |
+
71 H6 1.2992 5.5861 12.7659 H 1 RAP 0.0285
|
| 84 |
+
72 H7 0.3717 7.0071 12.1767 H 1 RAP 0.0285
|
| 85 |
+
73 H8 1.0568 7.2826 14.5259 H 1 RAP 0.0526
|
| 86 |
+
74 H9 1.8453 8.5002 13.4666 H 1 RAP 0.0526
|
| 87 |
+
75 H10 0.5451 6.5404 18.1211 H 1 RAP 0.2100
|
| 88 |
+
76 H11 3.9354 8.5669 17.0655 H 1 RAP 0.0335
|
| 89 |
+
77 H12 3.8517 10.1713 18.8779 H 1 RAP 0.0269
|
| 90 |
+
78 H13 2.4335 9.3450 19.6079 H 1 RAP 0.0269
|
| 91 |
+
79 H14 2.5920 10.8390 16.9594 H 1 RAP 0.0290
|
| 92 |
+
80 H15 1.6057 11.2442 18.4051 H 1 RAP 0.0290
|
| 93 |
+
81 H16 0.1149 9.4116 18.0176 H 1 RAP 0.0597
|
| 94 |
+
82 H17 -0.5049 9.7384 15.5765 H 1 RAP 0.0347
|
| 95 |
+
83 H18 0.9892 10.7199 15.3998 H 1 RAP 0.0347
|
| 96 |
+
84 H19 0.0861 12.3520 17.0288 H 1 RAP 0.0829
|
| 97 |
+
85 H20 0.0866 13.9978 15.6214 H 1 RAP 0.0303
|
| 98 |
+
86 H21 -1.8200 13.9671 13.0986 H 1 RAP 0.0479
|
| 99 |
+
87 H22 0.0779 15.9910 14.3920 H 1 RAP 0.0378
|
| 100 |
+
88 H23 -1.6918 16.0409 11.7672 H 1 RAP 0.0403
|
| 101 |
+
89 H24 0.4816 17.8515 12.8711 H 1 RAP 0.0585
|
| 102 |
+
90 H25 -1.1473 17.7599 10.2149 H 1 RAP 0.0469
|
| 103 |
+
91 H26 1.5383 19.0426 10.8523 H 1 RAP 0.0321
|
| 104 |
+
92 H27 0.7632 18.8853 9.2395 H 1 RAP 0.0321
|
| 105 |
+
93 H28 1.5685 16.4874 10.8743 H 1 RAP 0.0530
|
| 106 |
+
94 H29 3.4989 17.7002 11.8687 H 1 RAP 0.0881
|
| 107 |
+
95 H30 5.4213 15.8938 11.9471 H 1 RAP 0.0797
|
| 108 |
+
96 H31 5.1107 14.3098 10.2504 H 1 RAP 0.2133
|
| 109 |
+
97 H32 3.0422 13.7934 10.5036 H 1 RAP 0.0266
|
| 110 |
+
98 H33 1.3784 13.4861 13.1008 H 1 RAP 0.0597
|
| 111 |
+
99 H34 2.8252 11.2392 14.5556 H 1 RAP 0.0524
|
| 112 |
+
100 H35 3.6255 12.7308 13.9546 H 1 RAP 0.0524
|
| 113 |
+
101 H36 4.9399 11.0657 12.4113 H 1 RAP 0.0678
|
| 114 |
+
102 H37 6.5632 10.3547 14.1867 H 1 RAP 0.0328
|
| 115 |
+
103 H38 7.3353 12.6388 14.7817 H 1 RAP 0.0271
|
| 116 |
+
104 H39 5.8046 13.2848 14.0989 H 1 RAP 0.0271
|
| 117 |
+
105 H40 6.4047 12.4719 11.9094 H 1 RAP 0.0302
|
| 118 |
+
106 H41 8.6194 14.1191 13.1955 H 1 RAP 0.0294
|
| 119 |
+
107 H42 7.0250 14.7308 12.6383 H 1 RAP 0.0294
|
| 120 |
+
108 H43 7.5771 14.2156 10.3137 H 1 RAP 0.0622
|
| 121 |
+
109 H44 10.2807 13.1702 11.3589 H 1 RAP 0.0619
|
| 122 |
+
110 H45 9.0406 13.1239 8.7860 H 1 RAP 0.2099
|
| 123 |
+
111 H46 9.6187 10.9021 10.7936 H 1 RAP 0.0291
|
| 124 |
+
112 H47 8.0218 11.4650 10.1937 H 1 RAP 0.0291
|
| 125 |
+
113 H48 7.7612 10.5199 12.4189 H 1 RAP 0.0269
|
| 126 |
+
114 H49 9.0646 11.5769 13.0599 H 1 RAP 0.0269
|
| 127 |
+
115 H50 4.5233 6.4870 18.3071 H 1 RAP 0.0232
|
| 128 |
+
116 H51 3.7315 7.1599 19.7723 H 1 RAP 0.0232
|
| 129 |
+
117 H52 5.1733 7.9744 19.0763 H 1 RAP 0.0232
|
| 130 |
+
118 H53 -2.5890 12.2238 13.6638 H 1 RAP 0.0458
|
| 131 |
+
119 H54 -3.1066 11.4478 15.1989 H 1 RAP 0.0458
|
| 132 |
+
120 H55 -1.8705 10.6553 14.1641 H 1 RAP 0.0458
|
| 133 |
+
121 H56 -1.9980 19.5625 11.6702 H 1 RAP 0.0258
|
| 134 |
+
122 H57 -1.1214 20.2381 10.2554 H 1 RAP 0.0258
|
| 135 |
+
123 H58 -0.3305 20.2003 11.8678 H 1 RAP 0.0258
|
| 136 |
+
124 H59 1.6774 15.4022 8.6509 H 1 RAP 0.0257
|
| 137 |
+
125 H60 1.1585 16.9403 7.8818 H 1 RAP 0.0257
|
| 138 |
+
126 H61 0.0480 16.0744 8.9970 H 1 RAP 0.0257
|
| 139 |
+
127 H62 2.4619 14.8335 13.9888 H 1 RAP 0.0379
|
| 140 |
+
128 H63 2.8694 16.5169 13.5129 H 1 RAP 0.0379
|
| 141 |
+
129 H64 4.1606 15.4088 14.0888 H 1 RAP 0.0379
|
| 142 |
+
130 H65 0.1533 13.7974 10.9479 H 1 RAP 0.0271
|
| 143 |
+
131 H66 -0.1221 12.1516 11.6128 H 1 RAP 0.0271
|
| 144 |
+
132 H67 1.0222 12.3893 10.2487 H 1 RAP 0.0271
|
| 145 |
+
133 H68 4.9759 10.1799 16.0502 H 1 RAP 0.0233
|
| 146 |
+
134 H69 4.8089 11.9684 16.0564 H 1 RAP 0.0233
|
| 147 |
+
135 H70 6.3947 11.2131 16.4323 H 1 RAP 0.0233
|
| 148 |
+
136 H71 -2.9387 11.8158 18.7908 H 1 RAP 0.0527
|
| 149 |
+
137 H72 -2.5048 13.0936 17.6053 H 1 RAP 0.0527
|
| 150 |
+
138 H73 -1.3177 12.5870 18.8546 H 1 RAP 0.0527
|
| 151 |
+
139 H74 6.0932 19.8789 10.9111 H 1 RAP 0.0526
|
| 152 |
+
140 H75 4.9156 19.4714 12.2048 H 1 RAP 0.0526
|
| 153 |
+
141 H76 4.3329 19.8729 10.5538 H 1 RAP 0.0526
|
| 154 |
+
142 H77 8.9709 17.4297 10.6378 H 1 RAP 0.0524
|
| 155 |
+
143 H78 7.4142 16.6694 11.1122 H 1 RAP 0.0524
|
| 156 |
+
144 H79 8.1243 16.3300 9.4975 H 1 RAP 0.0524
|
| 157 |
+
@<TRIPOS>BOND
|
| 158 |
+
1 1 3 2
|
| 159 |
+
2 4 1 1
|
| 160 |
+
3 4 5 1
|
| 161 |
+
4 9 4 1
|
| 162 |
+
5 5 6 1
|
| 163 |
+
6 7 6 1
|
| 164 |
+
7 8 7 1
|
| 165 |
+
8 9 8 1
|
| 166 |
+
9 10 9 am
|
| 167 |
+
10 10 11 2
|
| 168 |
+
11 12 10 1
|
| 169 |
+
12 12 13 2
|
| 170 |
+
13 14 12 1
|
| 171 |
+
14 14 16 1
|
| 172 |
+
15 14 17 1
|
| 173 |
+
16 18 17 1
|
| 174 |
+
17 17 56 1
|
| 175 |
+
18 19 18 1
|
| 176 |
+
19 20 19 1
|
| 177 |
+
20 21 20 1
|
| 178 |
+
21 22 21 1
|
| 179 |
+
22 22 23 1
|
| 180 |
+
23 24 22 1
|
| 181 |
+
24 23 63 1
|
| 182 |
+
25 24 57 1
|
| 183 |
+
26 26 25 1
|
| 184 |
+
27 27 26 2
|
| 185 |
+
28 28 27 1
|
| 186 |
+
29 29 30 1
|
| 187 |
+
30 30 31 1
|
| 188 |
+
31 30 58 1
|
| 189 |
+
32 31 32 1
|
| 190 |
+
33 32 33 1
|
| 191 |
+
34 32 59 1
|
| 192 |
+
35 33 34 2
|
| 193 |
+
36 33 35 1
|
| 194 |
+
37 35 36 1
|
| 195 |
+
38 35 37 1
|
| 196 |
+
39 36 64 1
|
| 197 |
+
40 37 38 1
|
| 198 |
+
41 37 39 1
|
| 199 |
+
42 39 60 1
|
| 200 |
+
43 41 40 1
|
| 201 |
+
44 42 41 1
|
| 202 |
+
45 41 61 1
|
| 203 |
+
46 42 43 2
|
| 204 |
+
47 44 42 1
|
| 205 |
+
48 45 44 1
|
| 206 |
+
49 45 46 1
|
| 207 |
+
50 46 47 1
|
| 208 |
+
51 46 62 1
|
| 209 |
+
52 47 48 1
|
| 210 |
+
53 48 49 1
|
| 211 |
+
54 48 55 1
|
| 212 |
+
55 49 50 1
|
| 213 |
+
56 50 51 1
|
| 214 |
+
57 50 52 1
|
| 215 |
+
58 51 65 1
|
| 216 |
+
59 52 53 1
|
| 217 |
+
60 54 52 1
|
| 218 |
+
61 55 54 1
|
| 219 |
+
62 1 2 1
|
| 220 |
+
63 2 45 1
|
| 221 |
+
64 20 15 1
|
| 222 |
+
65 15 14 1
|
| 223 |
+
66 25 24 2
|
| 224 |
+
67 28 29 2
|
| 225 |
+
68 39 40 2
|
| 226 |
+
69 4 66 1
|
| 227 |
+
70 5 67 1
|
| 228 |
+
71 5 68 1
|
| 229 |
+
72 6 69 1
|
| 230 |
+
73 6 70 1
|
| 231 |
+
74 7 71 1
|
| 232 |
+
75 7 72 1
|
| 233 |
+
76 8 73 1
|
| 234 |
+
77 8 74 1
|
| 235 |
+
78 16 75 1
|
| 236 |
+
79 17 76 1
|
| 237 |
+
80 18 77 1
|
| 238 |
+
81 18 78 1
|
| 239 |
+
82 19 79 1
|
| 240 |
+
83 19 80 1
|
| 241 |
+
84 20 81 1
|
| 242 |
+
85 21 82 1
|
| 243 |
+
86 21 83 1
|
| 244 |
+
87 22 84 1
|
| 245 |
+
88 25 85 1
|
| 246 |
+
89 26 86 1
|
| 247 |
+
90 27 87 1
|
| 248 |
+
91 28 88 1
|
| 249 |
+
92 29 89 1
|
| 250 |
+
93 30 90 1
|
| 251 |
+
94 31 91 1
|
| 252 |
+
95 31 92 1
|
| 253 |
+
96 32 93 1
|
| 254 |
+
97 35 94 1
|
| 255 |
+
98 37 95 1
|
| 256 |
+
99 38 96 1
|
| 257 |
+
100 40 97 1
|
| 258 |
+
101 41 98 1
|
| 259 |
+
102 44 99 1
|
| 260 |
+
103 44 100 1
|
| 261 |
+
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@<TRIPOS>SUBSTRUCTURE
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1 RAP 1
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|
1fkb/1fkb_ligand.sdf
ADDED
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@@ -0,0 +1,297 @@
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| 1 |
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1fkb_ligand
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8 7 1 0 0 0
|
| 156 |
+
9 8 1 0 0 0
|
| 157 |
+
10 9 1 0 0 0
|
| 158 |
+
10 11 2 0 0 0
|
| 159 |
+
12 10 1 0 0 0
|
| 160 |
+
12 13 2 0 0 0
|
| 161 |
+
14 12 1 0 0 0
|
| 162 |
+
14 16 1 0 0 0
|
| 163 |
+
14 17 1 0 0 0
|
| 164 |
+
18 17 1 0 0 0
|
| 165 |
+
17 56 1 0 0 0
|
| 166 |
+
19 18 1 0 0 0
|
| 167 |
+
20 19 1 0 0 0
|
| 168 |
+
21 20 1 0 0 0
|
| 169 |
+
22 21 1 0 0 0
|
| 170 |
+
22 23 1 0 0 0
|
| 171 |
+
24 22 1 0 0 0
|
| 172 |
+
23 63 1 0 0 0
|
| 173 |
+
24 57 1 0 0 0
|
| 174 |
+
26 25 1 0 0 0
|
| 175 |
+
27 26 2 0 0 0
|
| 176 |
+
28 27 1 0 0 0
|
| 177 |
+
29 30 1 0 0 0
|
| 178 |
+
30 31 1 0 0 0
|
| 179 |
+
30 58 1 0 0 0
|
| 180 |
+
31 32 1 0 0 0
|
| 181 |
+
32 33 1 0 0 0
|
| 182 |
+
32 59 1 0 0 0
|
| 183 |
+
33 34 2 0 0 0
|
| 184 |
+
33 35 1 0 0 0
|
| 185 |
+
35 36 1 0 0 0
|
| 186 |
+
35 37 1 0 0 0
|
| 187 |
+
36 64 1 0 0 0
|
| 188 |
+
37 38 1 0 0 0
|
| 189 |
+
37 39 1 0 0 0
|
| 190 |
+
39 60 1 0 0 0
|
| 191 |
+
41 40 1 0 0 0
|
| 192 |
+
42 41 1 0 0 0
|
| 193 |
+
41 61 1 0 0 0
|
| 194 |
+
42 43 2 0 0 0
|
| 195 |
+
44 42 1 0 0 0
|
| 196 |
+
45 44 1 0 0 0
|
| 197 |
+
45 46 1 0 0 0
|
| 198 |
+
46 47 1 0 0 0
|
| 199 |
+
46 62 1 0 0 0
|
| 200 |
+
47 48 1 0 0 0
|
| 201 |
+
48 49 1 0 0 0
|
| 202 |
+
48 55 1 0 0 0
|
| 203 |
+
49 50 1 0 0 0
|
| 204 |
+
50 51 1 0 0 0
|
| 205 |
+
50 52 1 0 0 0
|
| 206 |
+
51 65 1 0 0 0
|
| 207 |
+
52 53 1 0 0 0
|
| 208 |
+
54 52 1 0 0 0
|
| 209 |
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55 54 1 0 0 0
|
| 210 |
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1 2 1 0 0 0
|
| 211 |
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2 45 1 0 0 0
|
| 212 |
+
20 15 1 0 0 0
|
| 213 |
+
15 14 1 0 0 0
|
| 214 |
+
25 24 2 0 0 0
|
| 215 |
+
28 29 2 0 0 0
|
| 216 |
+
39 40 2 0 0 0
|
| 217 |
+
4 66 1 0 0 0
|
| 218 |
+
5 67 1 0 0 0
|
| 219 |
+
5 68 1 0 0 0
|
| 220 |
+
6 69 1 0 0 0
|
| 221 |
+
6 70 1 0 0 0
|
| 222 |
+
7 71 1 0 0 0
|
| 223 |
+
7 72 1 0 0 0
|
| 224 |
+
8 73 1 0 0 0
|
| 225 |
+
8 74 1 0 0 0
|
| 226 |
+
16 75 1 0 0 0
|
| 227 |
+
17 76 1 0 0 0
|
| 228 |
+
18 77 1 0 0 0
|
| 229 |
+
18 78 1 0 0 0
|
| 230 |
+
19 79 1 0 0 0
|
| 231 |
+
19 80 1 0 0 0
|
| 232 |
+
20 81 1 0 0 0
|
| 233 |
+
21 82 1 0 0 0
|
| 234 |
+
21 83 1 0 0 0
|
| 235 |
+
22 84 1 0 0 0
|
| 236 |
+
25 85 1 0 0 0
|
| 237 |
+
26 86 1 0 0 0
|
| 238 |
+
27 87 1 0 0 0
|
| 239 |
+
28 88 1 0 0 0
|
| 240 |
+
29 89 1 0 0 0
|
| 241 |
+
30 90 1 0 0 0
|
| 242 |
+
31 91 1 0 0 0
|
| 243 |
+
31 92 1 0 0 0
|
| 244 |
+
32 93 1 0 0 0
|
| 245 |
+
35 94 1 0 0 0
|
| 246 |
+
37 95 1 0 0 0
|
| 247 |
+
38 96 1 0 0 0
|
| 248 |
+
40 97 1 0 0 0
|
| 249 |
+
41 98 1 0 0 0
|
| 250 |
+
44 99 1 0 0 0
|
| 251 |
+
44100 1 0 0 0
|
| 252 |
+
45101 1 0 0 0
|
| 253 |
+
46102 1 0 0 0
|
| 254 |
+
47103 1 0 0 0
|
| 255 |
+
47104 1 0 0 0
|
| 256 |
+
48105 1 0 0 0
|
| 257 |
+
49106 1 0 0 0
|
| 258 |
+
49107 1 0 0 0
|
| 259 |
+
50108 1 0 0 0
|
| 260 |
+
52109 1 0 0 0
|
| 261 |
+
53110 1 0 0 0
|
| 262 |
+
54111 1 0 0 0
|
| 263 |
+
54112 1 0 0 0
|
| 264 |
+
55113 1 0 0 0
|
| 265 |
+
55114 1 0 0 0
|
| 266 |
+
56115 1 0 0 0
|
| 267 |
+
56116 1 0 0 0
|
| 268 |
+
56117 1 0 0 0
|
| 269 |
+
57118 1 0 0 0
|
| 270 |
+
57119 1 0 0 0
|
| 271 |
+
57120 1 0 0 0
|
| 272 |
+
58121 1 0 0 0
|
| 273 |
+
58122 1 0 0 0
|
| 274 |
+
58123 1 0 0 0
|
| 275 |
+
59124 1 0 0 0
|
| 276 |
+
59125 1 0 0 0
|
| 277 |
+
59126 1 0 0 0
|
| 278 |
+
60127 1 0 0 0
|
| 279 |
+
60128 1 0 0 0
|
| 280 |
+
60129 1 0 0 0
|
| 281 |
+
61130 1 0 0 0
|
| 282 |
+
61131 1 0 0 0
|
| 283 |
+
61132 1 0 0 0
|
| 284 |
+
62133 1 0 0 0
|
| 285 |
+
62134 1 0 0 0
|
| 286 |
+
62135 1 0 0 0
|
| 287 |
+
63136 1 0 0 0
|
| 288 |
+
63137 1 0 0 0
|
| 289 |
+
63138 1 0 0 0
|
| 290 |
+
64139 1 0 0 0
|
| 291 |
+
64140 1 0 0 0
|
| 292 |
+
64141 1 0 0 0
|
| 293 |
+
65142 1 0 0 0
|
| 294 |
+
65143 1 0 0 0
|
| 295 |
+
65144 1 0 0 0
|
| 296 |
+
M END
|
| 297 |
+
$$$$
|
1fkb/1fkb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,835 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLY A 1 15.928 -1.242 8.395 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLY A 1 14.942 -1.182 7.328 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLY A 1 13.533 -1.494 7.799 1.00 0.00 C
|
| 5 |
+
ATOM 4 O GLY A 1 13.200 -1.274 8.964 1.00 0.00 O
|
| 6 |
+
ATOM 5 N VAL A 2 12.694 -1.785 6.859 1.00 0.00 N
|
| 7 |
+
ATOM 6 CA VAL A 2 11.324 -2.179 7.172 1.00 0.00 C
|
| 8 |
+
ATOM 7 C VAL A 2 11.022 -3.538 6.545 1.00 0.00 C
|
| 9 |
+
ATOM 8 CB VAL A 2 10.304 -1.128 6.682 1.00 0.00 C
|
| 10 |
+
ATOM 9 O VAL A 2 11.333 -3.772 5.375 1.00 0.00 O
|
| 11 |
+
ATOM 10 CG1 VAL A 2 10.409 -0.937 5.170 1.00 0.00 C
|
| 12 |
+
ATOM 11 CG2 VAL A 2 8.886 -1.536 7.076 1.00 0.00 C
|
| 13 |
+
ATOM 12 N GLN A 3 10.516 -4.451 7.350 1.00 0.00 N
|
| 14 |
+
ATOM 13 CA GLN A 3 9.988 -5.726 6.872 1.00 0.00 C
|
| 15 |
+
ATOM 14 C GLN A 3 8.467 -5.682 6.754 1.00 0.00 C
|
| 16 |
+
ATOM 15 CB GLN A 3 10.410 -6.864 7.803 1.00 0.00 C
|
| 17 |
+
ATOM 16 O GLN A 3 7.779 -5.248 7.680 1.00 0.00 O
|
| 18 |
+
ATOM 17 CG GLN A 3 11.914 -7.095 7.849 1.00 0.00 C
|
| 19 |
+
ATOM 18 CD GLN A 3 12.305 -8.242 8.762 1.00 0.00 C
|
| 20 |
+
ATOM 19 NE2 GLN A 3 13.591 -8.573 8.782 1.00 0.00 N
|
| 21 |
+
ATOM 20 OE1 GLN A 3 11.456 -8.826 9.444 1.00 0.00 O
|
| 22 |
+
ATOM 21 N VAL A 4 7.970 -6.138 5.625 1.00 0.00 N
|
| 23 |
+
ATOM 22 CA VAL A 4 6.533 -6.170 5.368 1.00 0.00 C
|
| 24 |
+
ATOM 23 C VAL A 4 6.061 -7.617 5.248 1.00 0.00 C
|
| 25 |
+
ATOM 24 CB VAL A 4 6.167 -5.382 4.090 1.00 0.00 C
|
| 26 |
+
ATOM 25 O VAL A 4 6.512 -8.353 4.367 1.00 0.00 O
|
| 27 |
+
ATOM 26 CG1 VAL A 4 4.654 -5.356 3.887 1.00 0.00 C
|
| 28 |
+
ATOM 27 CG2 VAL A 4 6.725 -3.961 4.162 1.00 0.00 C
|
| 29 |
+
ATOM 28 N GLU A 5 5.271 -8.021 6.162 1.00 0.00 N
|
| 30 |
+
ATOM 29 CA GLU A 5 4.679 -9.356 6.142 1.00 0.00 C
|
| 31 |
+
ATOM 30 C GLU A 5 3.166 -9.284 5.955 1.00 0.00 C
|
| 32 |
+
ATOM 31 CB GLU A 5 5.014 -10.113 7.429 1.00 0.00 C
|
| 33 |
+
ATOM 32 O GLU A 5 2.459 -8.709 6.784 1.00 0.00 O
|
| 34 |
+
ATOM 33 CG GLU A 5 4.519 -11.552 7.443 1.00 0.00 C
|
| 35 |
+
ATOM 34 CD GLU A 5 4.717 -12.242 8.784 1.00 0.00 C
|
| 36 |
+
ATOM 35 OE1 GLU A 5 5.574 -11.792 9.577 1.00 0.00 O
|
| 37 |
+
ATOM 36 OE2 GLU A 5 4.009 -13.240 9.042 1.00 0.00 O
|
| 38 |
+
ATOM 37 N THR A 6 2.666 -9.904 4.937 1.00 0.00 N
|
| 39 |
+
ATOM 38 CA THR A 6 1.242 -9.847 4.623 1.00 0.00 C
|
| 40 |
+
ATOM 39 C THR A 6 0.435 -10.667 5.625 1.00 0.00 C
|
| 41 |
+
ATOM 40 CB THR A 6 0.964 -10.355 3.196 1.00 0.00 C
|
| 42 |
+
ATOM 41 O THR A 6 0.750 -11.831 5.879 1.00 0.00 O
|
| 43 |
+
ATOM 42 CG2 THR A 6 -0.527 -10.320 2.882 1.00 0.00 C
|
| 44 |
+
ATOM 43 OG1 THR A 6 1.660 -9.528 2.256 1.00 0.00 O
|
| 45 |
+
ATOM 44 N ILE A 7 -0.563 -10.081 6.192 1.00 0.00 N
|
| 46 |
+
ATOM 45 CA ILE A 7 -1.539 -10.766 7.034 1.00 0.00 C
|
| 47 |
+
ATOM 46 C ILE A 7 -2.759 -11.150 6.200 1.00 0.00 C
|
| 48 |
+
ATOM 47 CB ILE A 7 -1.963 -9.892 8.234 1.00 0.00 C
|
| 49 |
+
ATOM 48 O ILE A 7 -3.229 -12.288 6.264 1.00 0.00 O
|
| 50 |
+
ATOM 49 CG1 ILE A 7 -0.756 -9.593 9.131 1.00 0.00 C
|
| 51 |
+
ATOM 50 CG2 ILE A 7 -3.081 -10.571 9.030 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 ILE A 7 -1.019 -8.532 10.191 1.00 0.00 C
|
| 53 |
+
ATOM 52 N SER A 8 -3.223 -10.292 5.414 1.00 0.00 N
|
| 54 |
+
ATOM 53 CA SER A 8 -4.271 -10.495 4.419 1.00 0.00 C
|
| 55 |
+
ATOM 54 C SER A 8 -3.959 -9.753 3.125 1.00 0.00 C
|
| 56 |
+
ATOM 55 CB SER A 8 -5.625 -10.038 4.965 1.00 0.00 C
|
| 57 |
+
ATOM 56 O SER A 8 -3.468 -8.622 3.156 1.00 0.00 O
|
| 58 |
+
ATOM 57 OG SER A 8 -5.680 -8.625 5.051 1.00 0.00 O
|
| 59 |
+
ATOM 58 N PRO A 9 -4.237 -10.388 2.032 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA PRO A 9 -3.865 -9.762 0.761 1.00 0.00 C
|
| 61 |
+
ATOM 60 C PRO A 9 -4.775 -8.595 0.389 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB PRO A 9 -4.001 -10.905 -0.249 1.00 0.00 C
|
| 63 |
+
ATOM 62 O PRO A 9 -5.918 -8.526 0.850 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG PRO A 9 -5.078 -11.779 0.309 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD PRO A 9 -4.970 -11.773 1.807 1.00 0.00 C
|
| 66 |
+
ATOM 65 N GLY A 10 -4.212 -7.695 -0.368 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA GLY A 10 -5.006 -6.653 -0.998 1.00 0.00 C
|
| 68 |
+
ATOM 67 C GLY A 10 -5.449 -7.008 -2.404 1.00 0.00 C
|
| 69 |
+
ATOM 68 O GLY A 10 -5.512 -8.186 -2.763 1.00 0.00 O
|
| 70 |
+
ATOM 69 N ASP A 11 -5.741 -5.934 -3.228 1.00 0.00 N
|
| 71 |
+
ATOM 70 CA ASP A 11 -6.197 -6.162 -4.596 1.00 0.00 C
|
| 72 |
+
ATOM 71 C ASP A 11 -5.033 -6.547 -5.507 1.00 0.00 C
|
| 73 |
+
ATOM 72 CB ASP A 11 -6.902 -4.918 -5.142 1.00 0.00 C
|
| 74 |
+
ATOM 73 O ASP A 11 -5.242 -6.973 -6.644 1.00 0.00 O
|
| 75 |
+
ATOM 74 CG ASP A 11 -5.985 -3.711 -5.237 1.00 0.00 C
|
| 76 |
+
ATOM 75 OD1 ASP A 11 -4.769 -3.848 -4.983 1.00 0.00 O
|
| 77 |
+
ATOM 76 OD2 ASP A 11 -6.484 -2.613 -5.566 1.00 0.00 O
|
| 78 |
+
ATOM 77 N GLY A 12 -3.788 -6.367 -4.993 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA GLY A 12 -2.611 -6.789 -5.736 1.00 0.00 C
|
| 80 |
+
ATOM 79 C GLY A 12 -2.349 -5.945 -6.969 1.00 0.00 C
|
| 81 |
+
ATOM 80 O GLY A 12 -1.466 -6.261 -7.769 1.00 0.00 O
|
| 82 |
+
ATOM 81 N ARG A 13 -3.129 -4.776 -7.151 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA ARG A 13 -3.059 -4.001 -8.386 1.00 0.00 C
|
| 84 |
+
ATOM 83 C ARG A 13 -2.814 -2.524 -8.092 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB ARG A 13 -4.343 -4.167 -9.201 1.00 0.00 C
|
| 86 |
+
ATOM 85 O ARG A 13 -2.185 -1.823 -8.887 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG ARG A 13 -4.571 -5.583 -9.709 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD ARG A 13 -5.888 -5.707 -10.460 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE ARG A 13 -6.177 -7.092 -10.818 1.00 0.00 N
|
| 90 |
+
ATOM 89 NH1 ARG A 13 -8.211 -6.630 -11.811 1.00 0.00 N
|
| 91 |
+
ATOM 90 NH2 ARG A 13 -7.434 -8.785 -11.729 1.00 0.00 N
|
| 92 |
+
ATOM 91 CZ ARG A 13 -7.273 -7.499 -11.452 1.00 0.00 C
|
| 93 |
+
ATOM 92 N THR A 14 -3.371 -2.020 -7.109 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA THR A 14 -3.333 -0.597 -6.790 1.00 0.00 C
|
| 95 |
+
ATOM 94 C THR A 14 -2.359 -0.326 -5.646 1.00 0.00 C
|
| 96 |
+
ATOM 95 CB THR A 14 -4.730 -0.071 -6.413 1.00 0.00 C
|
| 97 |
+
ATOM 96 O THR A 14 -2.631 -0.675 -4.496 1.00 0.00 O
|
| 98 |
+
ATOM 97 CG2 THR A 14 -4.761 1.454 -6.411 1.00 0.00 C
|
| 99 |
+
ATOM 98 OG1 THR A 14 -5.688 -0.556 -7.361 1.00 0.00 O
|
| 100 |
+
ATOM 99 N PHE A 15 -1.247 0.298 -5.976 1.00 0.00 N
|
| 101 |
+
ATOM 100 CA PHE A 15 -0.218 0.648 -5.003 1.00 0.00 C
|
| 102 |
+
ATOM 101 C PHE A 15 -0.101 2.161 -4.860 1.00 0.00 C
|
| 103 |
+
ATOM 102 CB PHE A 15 1.133 0.054 -5.411 1.00 0.00 C
|
| 104 |
+
ATOM 103 O PHE A 15 -0.323 2.900 -5.821 1.00 0.00 O
|
| 105 |
+
ATOM 104 CG PHE A 15 1.163 -1.451 -5.400 1.00 0.00 C
|
| 106 |
+
ATOM 105 CD1 PHE A 15 1.600 -2.143 -4.277 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD2 PHE A 15 0.754 -2.173 -6.513 1.00 0.00 C
|
| 108 |
+
ATOM 107 CE1 PHE A 15 1.629 -3.535 -4.264 1.00 0.00 C
|
| 109 |
+
ATOM 108 CE2 PHE A 15 0.779 -3.565 -6.507 1.00 0.00 C
|
| 110 |
+
ATOM 109 CZ PHE A 15 1.219 -4.244 -5.382 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PRO A 16 0.195 2.575 -3.644 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PRO A 16 0.366 4.018 -3.462 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PRO A 16 1.519 4.585 -4.287 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PRO A 16 0.647 4.154 -1.963 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PRO A 16 2.554 3.931 -4.438 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PRO A 16 0.229 2.845 -1.375 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD PRO A 16 0.349 1.787 -2.434 1.00 0.00 C
|
| 118 |
+
ATOM 117 N LYS A 17 1.359 5.803 -4.704 1.00 0.00 N
|
| 119 |
+
ATOM 118 CA LYS A 17 2.384 6.577 -5.399 1.00 0.00 C
|
| 120 |
+
ATOM 119 C LYS A 17 2.740 7.841 -4.621 1.00 0.00 C
|
| 121 |
+
ATOM 120 CB LYS A 17 1.918 6.943 -6.809 1.00 0.00 C
|
| 122 |
+
ATOM 121 O LYS A 17 1.932 8.342 -3.838 1.00 0.00 O
|
| 123 |
+
ATOM 122 CG LYS A 17 1.592 5.741 -7.685 1.00 0.00 C
|
| 124 |
+
ATOM 123 CD LYS A 17 1.127 6.169 -9.070 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE LYS A 17 0.724 4.972 -9.921 1.00 0.00 C
|
| 126 |
+
ATOM 125 NZ LYS A 17 0.206 5.391 -11.257 1.00 0.00 N
|
| 127 |
+
ATOM 126 N ARG A 18 3.894 8.261 -4.884 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA ARG A 18 4.321 9.508 -4.257 1.00 0.00 C
|
| 129 |
+
ATOM 128 C ARG A 18 3.305 10.619 -4.498 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB ARG A 18 5.694 9.931 -4.781 1.00 0.00 C
|
| 131 |
+
ATOM 130 O ARG A 18 2.829 10.798 -5.622 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG ARG A 18 6.305 11.106 -4.034 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD ARG A 18 7.687 11.457 -4.566 1.00 0.00 C
|
| 134 |
+
ATOM 133 NE ARG A 18 8.260 12.602 -3.865 1.00 0.00 N
|
| 135 |
+
ATOM 134 NH1 ARG A 18 9.463 11.336 -2.353 1.00 0.00 N
|
| 136 |
+
ATOM 135 NH2 ARG A 18 9.552 13.625 -2.266 1.00 0.00 N
|
| 137 |
+
ATOM 136 CZ ARG A 18 9.091 12.519 -2.830 1.00 0.00 C
|
| 138 |
+
ATOM 137 N GLY A 19 2.942 11.345 -3.378 1.00 0.00 N
|
| 139 |
+
ATOM 138 CA GLY A 19 2.012 12.459 -3.469 1.00 0.00 C
|
| 140 |
+
ATOM 139 C GLY A 19 0.573 12.058 -3.205 1.00 0.00 C
|
| 141 |
+
ATOM 140 O GLY A 19 -0.307 12.917 -3.102 1.00 0.00 O
|
| 142 |
+
ATOM 141 N GLN A 20 0.366 10.785 -3.127 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA GLN A 20 -0.980 10.302 -2.837 1.00 0.00 C
|
| 144 |
+
ATOM 143 C GLN A 20 -1.209 10.180 -1.333 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB GLN A 20 -1.224 8.952 -3.516 1.00 0.00 C
|
| 146 |
+
ATOM 145 O GLN A 20 -0.273 9.910 -0.578 1.00 0.00 O
|
| 147 |
+
ATOM 146 CG GLN A 20 -1.269 9.028 -5.036 1.00 0.00 C
|
| 148 |
+
ATOM 147 CD GLN A 20 -1.618 7.700 -5.680 1.00 0.00 C
|
| 149 |
+
ATOM 148 NE2 GLN A 20 -2.634 7.704 -6.536 1.00 0.00 N
|
| 150 |
+
ATOM 149 OE1 GLN A 20 -0.979 6.678 -5.411 1.00 0.00 O
|
| 151 |
+
ATOM 150 N THR A 21 -2.428 10.465 -0.922 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA THR A 21 -2.813 10.298 0.475 1.00 0.00 C
|
| 153 |
+
ATOM 152 C THR A 21 -3.208 8.851 0.758 1.00 0.00 C
|
| 154 |
+
ATOM 153 CB THR A 21 -3.978 11.233 0.849 1.00 0.00 C
|
| 155 |
+
ATOM 154 O THR A 21 -4.096 8.305 0.100 1.00 0.00 O
|
| 156 |
+
ATOM 155 CG2 THR A 21 -4.395 11.037 2.303 1.00 0.00 C
|
| 157 |
+
ATOM 156 OG1 THR A 21 -3.569 12.594 0.661 1.00 0.00 O
|
| 158 |
+
ATOM 157 N CYS A 22 -2.545 8.260 1.689 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA CYS A 22 -2.847 6.914 2.166 1.00 0.00 C
|
| 160 |
+
ATOM 159 C CYS A 22 -3.782 6.960 3.368 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB CYS A 22 -1.561 6.175 2.534 1.00 0.00 C
|
| 162 |
+
ATOM 161 O CYS A 22 -3.548 7.713 4.314 1.00 0.00 O
|
| 163 |
+
ATOM 162 SG CYS A 22 -0.386 6.033 1.170 1.00 0.00 S
|
| 164 |
+
ATOM 163 N VAL A 23 -4.831 6.238 3.264 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA VAL A 23 -5.767 6.083 4.373 1.00 0.00 C
|
| 166 |
+
ATOM 165 C VAL A 23 -5.618 4.692 4.985 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB VAL A 23 -7.228 6.312 3.920 1.00 0.00 C
|
| 168 |
+
ATOM 167 O VAL A 23 -5.842 3.684 4.312 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG1 VAL A 23 -8.174 6.290 5.118 1.00 0.00 C
|
| 170 |
+
ATOM 169 CG2 VAL A 23 -7.349 7.633 3.161 1.00 0.00 C
|
| 171 |
+
ATOM 170 N VAL A 24 -5.288 4.645 6.269 1.00 0.00 N
|
| 172 |
+
ATOM 171 CA VAL A 24 -4.939 3.362 6.868 1.00 0.00 C
|
| 173 |
+
ATOM 172 C VAL A 24 -5.584 3.243 8.248 1.00 0.00 C
|
| 174 |
+
ATOM 173 CB VAL A 24 -3.407 3.184 6.980 1.00 0.00 C
|
| 175 |
+
ATOM 174 O VAL A 24 -5.942 4.251 8.861 1.00 0.00 O
|
| 176 |
+
ATOM 175 CG1 VAL A 24 -2.749 3.301 5.605 1.00 0.00 C
|
| 177 |
+
ATOM 176 CG2 VAL A 24 -2.820 4.212 7.946 1.00 0.00 C
|
| 178 |
+
ATOM 177 N HIS A 25 -5.797 2.054 8.668 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA HIS A 25 -5.879 1.708 10.084 1.00 0.00 C
|
| 180 |
+
ATOM 179 C HIS A 25 -4.610 1.003 10.552 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB HIS A 25 -7.099 0.825 10.350 1.00 0.00 C
|
| 182 |
+
ATOM 181 O HIS A 25 -3.972 0.284 9.779 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG HIS A 25 -8.343 1.597 10.655 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD2 HIS A 25 -9.569 1.569 10.082 1.00 0.00 C
|
| 185 |
+
ATOM 184 ND1 HIS A 25 -8.408 2.537 11.661 1.00 0.00 N
|
| 186 |
+
ATOM 185 CE1 HIS A 25 -9.625 3.053 11.693 1.00 0.00 C
|
| 187 |
+
ATOM 186 NE2 HIS A 25 -10.349 2.484 10.745 1.00 0.00 N
|
| 188 |
+
ATOM 187 N TYR A 26 -4.341 1.217 11.911 1.00 0.00 N
|
| 189 |
+
ATOM 188 CA TYR A 26 -3.115 0.589 12.392 1.00 0.00 C
|
| 190 |
+
ATOM 189 C TYR A 26 -3.169 0.373 13.900 1.00 0.00 C
|
| 191 |
+
ATOM 190 CB TYR A 26 -1.895 1.443 12.031 1.00 0.00 C
|
| 192 |
+
ATOM 191 O TYR A 26 -3.961 1.010 14.597 1.00 0.00 O
|
| 193 |
+
ATOM 192 CG TYR A 26 -1.768 2.699 12.858 1.00 0.00 C
|
| 194 |
+
ATOM 193 CD1 TYR A 26 -2.404 3.877 12.475 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD2 TYR A 26 -1.009 2.710 14.024 1.00 0.00 C
|
| 196 |
+
ATOM 195 CE1 TYR A 26 -2.287 5.037 13.234 1.00 0.00 C
|
| 197 |
+
ATOM 196 CE2 TYR A 26 -0.884 3.864 14.790 1.00 0.00 C
|
| 198 |
+
ATOM 197 OH TYR A 26 -1.408 6.167 15.142 1.00 0.00 O
|
| 199 |
+
ATOM 198 CZ TYR A 26 -1.526 5.022 14.388 1.00 0.00 C
|
| 200 |
+
ATOM 199 N THR A 27 -2.361 -0.443 14.305 1.00 0.00 N
|
| 201 |
+
ATOM 200 CA THR A 27 -1.975 -0.646 15.697 1.00 0.00 C
|
| 202 |
+
ATOM 201 C THR A 27 -0.458 -0.733 15.830 1.00 0.00 C
|
| 203 |
+
ATOM 202 CB THR A 27 -2.618 -1.921 16.274 1.00 0.00 C
|
| 204 |
+
ATOM 203 O THR A 27 0.187 -1.526 15.142 1.00 0.00 O
|
| 205 |
+
ATOM 204 CG2 THR A 27 -2.254 -2.103 17.744 1.00 0.00 C
|
| 206 |
+
ATOM 205 OG1 THR A 27 -4.043 -1.826 16.154 1.00 0.00 O
|
| 207 |
+
ATOM 206 N GLY A 28 0.047 0.101 16.681 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA GLY A 28 1.483 0.148 16.905 1.00 0.00 C
|
| 209 |
+
ATOM 208 C GLY A 28 1.897 -0.439 18.240 1.00 0.00 C
|
| 210 |
+
ATOM 209 O GLY A 28 1.293 -0.137 19.271 1.00 0.00 O
|
| 211 |
+
ATOM 210 N MET A 29 2.936 -1.174 18.176 1.00 0.00 N
|
| 212 |
+
ATOM 211 CA MET A 29 3.442 -1.873 19.354 1.00 0.00 C
|
| 213 |
+
ATOM 212 C MET A 29 4.966 -1.824 19.404 1.00 0.00 C
|
| 214 |
+
ATOM 213 CB MET A 29 2.966 -3.327 19.363 1.00 0.00 C
|
| 215 |
+
ATOM 214 O MET A 29 5.621 -1.670 18.371 1.00 0.00 O
|
| 216 |
+
ATOM 215 CG MET A 29 1.455 -3.477 19.436 1.00 0.00 C
|
| 217 |
+
ATOM 216 SD MET A 29 0.898 -5.179 19.041 1.00 0.00 S
|
| 218 |
+
ATOM 217 CE MET A 29 1.055 -5.157 17.234 1.00 0.00 C
|
| 219 |
+
ATOM 218 N LEU A 30 5.476 -1.952 20.626 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA LEU A 30 6.893 -2.255 20.798 1.00 0.00 C
|
| 221 |
+
ATOM 220 C LEU A 30 7.168 -3.731 20.533 1.00 0.00 C
|
| 222 |
+
ATOM 221 CB LEU A 30 7.354 -1.883 22.209 1.00 0.00 C
|
| 223 |
+
ATOM 222 O LEU A 30 6.236 -4.529 20.409 1.00 0.00 O
|
| 224 |
+
ATOM 223 CG LEU A 30 7.159 -0.424 22.623 1.00 0.00 C
|
| 225 |
+
ATOM 224 CD1 LEU A 30 7.535 -0.234 24.089 1.00 0.00 C
|
| 226 |
+
ATOM 225 CD2 LEU A 30 7.982 0.500 21.732 1.00 0.00 C
|
| 227 |
+
ATOM 226 N GLU A 31 8.381 -3.990 20.454 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA GLU A 31 8.786 -5.354 20.129 1.00 0.00 C
|
| 229 |
+
ATOM 228 C GLU A 31 8.238 -6.350 21.147 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB GLU A 31 10.311 -5.460 20.057 1.00 0.00 C
|
| 231 |
+
ATOM 230 O GLU A 31 7.950 -7.500 20.807 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG GLU A 31 10.810 -6.773 19.469 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD GLU A 31 12.324 -6.844 19.359 1.00 0.00 C
|
| 234 |
+
ATOM 233 OE1 GLU A 31 13.019 -6.032 20.011 1.00 0.00 O
|
| 235 |
+
ATOM 234 OE2 GLU A 31 12.821 -7.718 18.614 1.00 0.00 O
|
| 236 |
+
ATOM 235 N ASP A 32 8.043 -5.935 22.353 1.00 0.00 N
|
| 237 |
+
ATOM 236 CA ASP A 32 7.566 -6.845 23.389 1.00 0.00 C
|
| 238 |
+
ATOM 237 C ASP A 32 6.044 -6.963 23.358 1.00 0.00 C
|
| 239 |
+
ATOM 238 CB ASP A 32 8.027 -6.375 24.770 1.00 0.00 C
|
| 240 |
+
ATOM 239 O ASP A 32 5.450 -7.624 24.213 1.00 0.00 O
|
| 241 |
+
ATOM 240 CG ASP A 32 7.514 -4.992 25.128 1.00 0.00 C
|
| 242 |
+
ATOM 241 OD1 ASP A 32 6.748 -4.401 24.337 1.00 0.00 O
|
| 243 |
+
ATOM 242 OD2 ASP A 32 7.880 -4.486 26.211 1.00 0.00 O
|
| 244 |
+
ATOM 243 N GLY A 33 5.410 -6.285 22.427 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA GLY A 33 3.976 -6.436 22.244 1.00 0.00 C
|
| 246 |
+
ATOM 245 C GLY A 33 3.170 -5.336 22.910 1.00 0.00 C
|
| 247 |
+
ATOM 246 O GLY A 33 1.946 -5.290 22.777 1.00 0.00 O
|
| 248 |
+
ATOM 247 N LYS A 34 3.818 -4.476 23.636 1.00 0.00 N
|
| 249 |
+
ATOM 248 CA LYS A 34 3.118 -3.379 24.300 1.00 0.00 C
|
| 250 |
+
ATOM 249 C LYS A 34 2.596 -2.366 23.284 1.00 0.00 C
|
| 251 |
+
ATOM 250 CB LYS A 34 4.037 -2.686 25.306 1.00 0.00 C
|
| 252 |
+
ATOM 251 O LYS A 34 3.377 -1.756 22.551 1.00 0.00 O
|
| 253 |
+
ATOM 252 CG LYS A 34 3.357 -1.586 26.109 1.00 0.00 C
|
| 254 |
+
ATOM 253 CD LYS A 34 4.303 -0.978 27.136 1.00 0.00 C
|
| 255 |
+
ATOM 254 CE LYS A 34 3.670 0.211 27.846 1.00 0.00 C
|
| 256 |
+
ATOM 255 NZ LYS A 34 4.578 0.785 28.884 1.00 0.00 N
|
| 257 |
+
ATOM 256 N LYS A 35 1.316 -2.288 23.267 1.00 0.00 N
|
| 258 |
+
ATOM 257 CA LYS A 35 0.661 -1.336 22.374 1.00 0.00 C
|
| 259 |
+
ATOM 258 C LYS A 35 0.904 0.099 22.829 1.00 0.00 C
|
| 260 |
+
ATOM 259 CB LYS A 35 -0.841 -1.615 22.300 1.00 0.00 C
|
| 261 |
+
ATOM 260 O LYS A 35 0.756 0.416 24.011 1.00 0.00 O
|
| 262 |
+
ATOM 261 CG LYS A 35 -1.584 -0.742 21.301 1.00 0.00 C
|
| 263 |
+
ATOM 262 CD LYS A 35 -3.042 -1.162 21.165 1.00 0.00 C
|
| 264 |
+
ATOM 263 CE LYS A 35 -3.848 -0.795 22.404 1.00 0.00 C
|
| 265 |
+
ATOM 264 NZ LYS A 35 -5.308 -1.036 22.207 1.00 0.00 N
|
| 266 |
+
ATOM 265 N PHE A 36 1.251 0.921 21.829 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA PHE A 36 1.446 2.308 22.231 1.00 0.00 C
|
| 268 |
+
ATOM 267 C PHE A 36 0.512 3.232 21.458 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB PHE A 36 2.901 2.733 22.017 1.00 0.00 C
|
| 270 |
+
ATOM 269 O PHE A 36 0.317 4.388 21.841 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG PHE A 36 3.361 2.624 20.588 1.00 0.00 C
|
| 272 |
+
ATOM 271 CD1 PHE A 36 4.117 1.537 20.168 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD2 PHE A 36 3.036 3.609 19.664 1.00 0.00 C
|
| 274 |
+
ATOM 273 CE1 PHE A 36 4.544 1.432 18.846 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE2 PHE A 36 3.460 3.512 18.341 1.00 0.00 C
|
| 276 |
+
ATOM 275 CZ PHE A 36 4.215 2.422 17.935 1.00 0.00 C
|
| 277 |
+
ATOM 276 N ASP A 37 -0.082 2.796 20.352 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA ASP A 37 -1.013 3.617 19.584 1.00 0.00 C
|
| 279 |
+
ATOM 278 C ASP A 37 -1.873 2.756 18.661 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB ASP A 37 -0.256 4.667 18.769 1.00 0.00 C
|
| 281 |
+
ATOM 280 O ASP A 37 -1.452 1.676 18.241 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG ASP A 37 -1.148 5.793 18.277 1.00 0.00 C
|
| 283 |
+
ATOM 282 OD1 ASP A 37 -2.251 5.986 18.834 1.00 0.00 O
|
| 284 |
+
ATOM 283 OD2 ASP A 37 -0.747 6.491 17.321 1.00 0.00 O
|
| 285 |
+
ATOM 284 N SER A 38 -3.085 3.310 18.428 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA SER A 38 -3.990 2.593 17.535 1.00 0.00 C
|
| 287 |
+
ATOM 286 C SER A 38 -5.064 3.519 16.976 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB SER A 38 -4.646 1.421 18.266 1.00 0.00 C
|
| 289 |
+
ATOM 288 O SER A 38 -5.801 4.153 17.735 1.00 0.00 O
|
| 290 |
+
ATOM 289 OG SER A 38 -5.531 0.723 17.406 1.00 0.00 O
|
| 291 |
+
ATOM 290 N SER A 39 -5.200 3.590 15.698 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA SER A 39 -6.278 4.332 15.053 1.00 0.00 C
|
| 293 |
+
ATOM 292 C SER A 39 -7.620 3.629 15.237 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB SER A 39 -5.989 4.514 13.563 1.00 0.00 C
|
| 295 |
+
ATOM 294 O SER A 39 -8.672 4.269 15.191 1.00 0.00 O
|
| 296 |
+
ATOM 295 OG SER A 39 -5.897 3.258 12.911 1.00 0.00 O
|
| 297 |
+
ATOM 296 N ARG A 40 -7.559 2.416 15.404 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA ARG A 40 -8.765 1.616 15.598 1.00 0.00 C
|
| 299 |
+
ATOM 298 C ARG A 40 -9.453 1.973 16.911 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB ARG A 40 -8.431 0.123 15.569 1.00 0.00 C
|
| 301 |
+
ATOM 300 O ARG A 40 -10.683 2.025 16.981 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG ARG A 40 -7.923 -0.368 14.223 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD ARG A 40 -7.702 -1.875 14.220 1.00 0.00 C
|
| 304 |
+
ATOM 303 NE ARG A 40 -7.100 -2.328 12.969 1.00 0.00 N
|
| 305 |
+
ATOM 304 NH1 ARG A 40 -9.073 -2.293 11.767 1.00 0.00 N
|
| 306 |
+
ATOM 305 NH2 ARG A 40 -7.119 -2.932 10.754 1.00 0.00 N
|
| 307 |
+
ATOM 306 CZ ARG A 40 -7.765 -2.516 11.833 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 41 -8.659 2.221 17.886 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 41 -9.205 2.580 19.192 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 41 -9.998 3.883 19.117 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 41 -8.084 2.704 20.226 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 41 -10.972 4.066 19.849 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 41 -7.447 1.371 20.573 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 41 -8.018 0.314 20.228 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 41 -6.365 1.377 21.200 1.00 0.00 O
|
| 316 |
+
ATOM 315 N ARG A 42 -9.649 4.764 18.232 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA ARG A 42 -10.288 6.067 18.077 1.00 0.00 C
|
| 318 |
+
ATOM 317 C ARG A 42 -11.337 6.035 16.971 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB ARG A 42 -9.244 7.146 17.778 1.00 0.00 C
|
| 320 |
+
ATOM 319 O ARG A 42 -12.007 7.037 16.715 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG ARG A 42 -8.232 7.350 18.895 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD ARG A 42 -7.298 8.516 18.603 1.00 0.00 C
|
| 323 |
+
ATOM 322 NE ARG A 42 -6.447 8.248 17.447 1.00 0.00 N
|
| 324 |
+
ATOM 323 NH1 ARG A 42 -4.695 7.379 18.677 1.00 0.00 N
|
| 325 |
+
ATOM 324 NH2 ARG A 42 -4.543 7.514 16.394 1.00 0.00 N
|
| 326 |
+
ATOM 325 CZ ARG A 42 -5.230 7.715 17.508 1.00 0.00 C
|
| 327 |
+
ATOM 326 N ASN A 43 -11.428 4.801 16.373 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA ASN A 43 -12.339 4.619 15.249 1.00 0.00 C
|
| 329 |
+
ATOM 328 C ASN A 43 -12.184 5.731 14.215 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB ASN A 43 -13.787 4.546 15.738 1.00 0.00 C
|
| 331 |
+
ATOM 330 O ASN A 43 -13.177 6.266 13.719 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG ASN A 43 -14.709 3.884 14.733 1.00 0.00 C
|
| 333 |
+
ATOM 332 ND2 ASN A 43 -15.979 4.273 14.747 1.00 0.00 N
|
| 334 |
+
ATOM 333 OD1 ASN A 43 -14.285 3.030 13.950 1.00 0.00 O
|
| 335 |
+
ATOM 334 N LYS A 44 -10.990 6.124 14.032 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA LYS A 44 -10.660 7.148 13.045 1.00 0.00 C
|
| 337 |
+
ATOM 336 C LYS A 44 -9.401 6.775 12.267 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB LYS A 44 -10.476 8.506 13.720 1.00 0.00 C
|
| 339 |
+
ATOM 338 O LYS A 44 -8.308 6.714 12.837 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG LYS A 44 -10.332 9.667 12.747 1.00 0.00 C
|
| 341 |
+
ATOM 340 CD LYS A 44 -10.206 10.998 13.478 1.00 0.00 C
|
| 342 |
+
ATOM 341 CE LYS A 44 -10.018 12.156 12.508 1.00 0.00 C
|
| 343 |
+
ATOM 342 NZ LYS A 44 -9.901 13.463 13.221 1.00 0.00 N
|
| 344 |
+
ATOM 343 N PRO A 45 -9.616 6.525 10.969 1.00 0.00 N
|
| 345 |
+
ATOM 344 CA PRO A 45 -8.445 6.162 10.168 1.00 0.00 C
|
| 346 |
+
ATOM 345 C PRO A 45 -7.379 7.255 10.153 1.00 0.00 C
|
| 347 |
+
ATOM 346 CB PRO A 45 -9.027 5.949 8.768 1.00 0.00 C
|
| 348 |
+
ATOM 347 O PRO A 45 -7.699 8.437 10.296 1.00 0.00 O
|
| 349 |
+
ATOM 348 CG PRO A 45 -10.480 5.683 8.996 1.00 0.00 C
|
| 350 |
+
ATOM 349 CD PRO A 45 -10.912 6.418 10.231 1.00 0.00 C
|
| 351 |
+
ATOM 350 N PHE A 46 -6.143 6.858 10.091 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 46 -4.983 7.732 9.967 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 46 -4.672 8.013 8.502 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 46 -3.762 7.108 10.652 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 46 -4.703 7.105 7.669 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 46 -2.530 7.969 10.599 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 46 -2.451 9.138 11.346 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 46 -1.451 7.610 9.803 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 46 -1.310 9.938 11.300 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 46 -0.309 8.404 9.751 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 46 -0.241 9.568 10.500 1.00 0.00 C
|
| 362 |
+
ATOM 361 N LYS A 47 -4.499 9.308 8.172 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA LYS A 47 -4.187 9.724 6.807 1.00 0.00 C
|
| 364 |
+
ATOM 363 C LYS A 47 -2.803 10.361 6.729 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB LYS A 47 -5.243 10.702 6.289 1.00 0.00 C
|
| 366 |
+
ATOM 365 O LYS A 47 -2.426 11.150 7.598 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG LYS A 47 -6.655 10.134 6.271 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD LYS A 47 -7.637 11.101 5.620 1.00 0.00 C
|
| 369 |
+
ATOM 368 CE LYS A 47 -9.051 10.535 5.602 1.00 0.00 C
|
| 370 |
+
ATOM 369 NZ LYS A 47 -9.969 11.364 4.765 1.00 0.00 N
|
| 371 |
+
ATOM 370 N PHE A 48 -2.039 10.031 5.718 1.00 0.00 N
|
| 372 |
+
ATOM 371 CA PHE A 48 -0.759 10.679 5.458 1.00 0.00 C
|
| 373 |
+
ATOM 372 C PHE A 48 -0.451 10.690 3.966 1.00 0.00 C
|
| 374 |
+
ATOM 373 CB PHE A 48 0.367 9.975 6.221 1.00 0.00 C
|
| 375 |
+
ATOM 374 O PHE A 48 -0.938 9.839 3.220 1.00 0.00 O
|
| 376 |
+
ATOM 375 CG PHE A 48 0.707 8.613 5.680 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD1 PHE A 48 -0.013 7.493 6.075 1.00 0.00 C
|
| 378 |
+
ATOM 377 CD2 PHE A 48 1.749 8.453 4.775 1.00 0.00 C
|
| 379 |
+
ATOM 378 CE1 PHE A 48 0.299 6.230 5.576 1.00 0.00 C
|
| 380 |
+
ATOM 379 CE2 PHE A 48 2.068 7.194 4.273 1.00 0.00 C
|
| 381 |
+
ATOM 380 CZ PHE A 48 1.342 6.084 4.675 1.00 0.00 C
|
| 382 |
+
ATOM 381 N MET A 49 0.282 11.665 3.564 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA MET A 49 0.709 11.762 2.171 1.00 0.00 C
|
| 384 |
+
ATOM 383 C MET A 49 2.064 11.093 1.970 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB MET A 49 0.778 13.225 1.730 1.00 0.00 C
|
| 386 |
+
ATOM 385 O MET A 49 3.033 11.425 2.656 1.00 0.00 O
|
| 387 |
+
ATOM 386 CG MET A 49 0.946 13.405 0.230 1.00 0.00 C
|
| 388 |
+
ATOM 387 SD MET A 49 0.888 15.168 -0.278 1.00 0.00 S
|
| 389 |
+
ATOM 388 CE MET A 49 -0.895 15.478 -0.153 1.00 0.00 C
|
| 390 |
+
ATOM 389 N LEU A 50 2.070 10.152 1.053 1.00 0.00 N
|
| 391 |
+
ATOM 390 CA LEU A 50 3.306 9.427 0.781 1.00 0.00 C
|
| 392 |
+
ATOM 391 C LEU A 50 4.346 10.343 0.146 1.00 0.00 C
|
| 393 |
+
ATOM 392 CB LEU A 50 3.035 8.231 -0.136 1.00 0.00 C
|
| 394 |
+
ATOM 393 O LEU A 50 4.035 11.092 -0.784 1.00 0.00 O
|
| 395 |
+
ATOM 394 CG LEU A 50 4.152 7.191 -0.241 1.00 0.00 C
|
| 396 |
+
ATOM 395 CD1 LEU A 50 4.303 6.439 1.076 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD2 LEU A 50 3.876 6.224 -1.387 1.00 0.00 C
|
| 398 |
+
ATOM 397 N GLY A 51 5.576 10.252 0.573 1.00 0.00 N
|
| 399 |
+
ATOM 398 CA GLY A 51 6.685 10.979 -0.024 1.00 0.00 C
|
| 400 |
+
ATOM 399 C GLY A 51 6.875 12.364 0.565 1.00 0.00 C
|
| 401 |
+
ATOM 400 O GLY A 51 7.763 13.108 0.141 1.00 0.00 O
|
| 402 |
+
ATOM 401 N LYS A 52 6.064 12.691 1.526 1.00 0.00 N
|
| 403 |
+
ATOM 402 CA LYS A 52 6.161 14.028 2.106 1.00 0.00 C
|
| 404 |
+
ATOM 403 C LYS A 52 6.812 13.984 3.485 1.00 0.00 C
|
| 405 |
+
ATOM 404 CB LYS A 52 4.778 14.674 2.198 1.00 0.00 C
|
| 406 |
+
ATOM 405 O LYS A 52 6.809 14.981 4.211 1.00 0.00 O
|
| 407 |
+
ATOM 406 CG LYS A 52 4.169 15.030 0.850 1.00 0.00 C
|
| 408 |
+
ATOM 407 CD LYS A 52 4.948 16.142 0.161 1.00 0.00 C
|
| 409 |
+
ATOM 408 CE LYS A 52 4.287 16.563 -1.144 1.00 0.00 C
|
| 410 |
+
ATOM 409 NZ LYS A 52 5.092 17.592 -1.867 1.00 0.00 N
|
| 411 |
+
ATOM 410 N GLN A 53 7.328 12.775 3.826 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA GLN A 53 8.018 12.594 5.100 1.00 0.00 C
|
| 413 |
+
ATOM 412 C GLN A 53 7.119 12.980 6.271 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB GLN A 53 9.308 13.416 5.135 1.00 0.00 C
|
| 415 |
+
ATOM 414 O GLN A 53 7.588 13.548 7.259 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG GLN A 53 10.355 12.960 4.127 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD GLN A 53 11.651 13.741 4.235 1.00 0.00 C
|
| 418 |
+
ATOM 417 NE2 GLN A 53 12.455 13.703 3.177 1.00 0.00 N
|
| 419 |
+
ATOM 418 OE1 GLN A 53 11.927 14.373 5.259 1.00 0.00 O
|
| 420 |
+
ATOM 419 N GLU A 54 5.817 12.737 6.176 1.00 0.00 N
|
| 421 |
+
ATOM 420 CA GLU A 54 4.859 13.005 7.245 1.00 0.00 C
|
| 422 |
+
ATOM 421 C GLU A 54 4.899 11.912 8.309 1.00 0.00 C
|
| 423 |
+
ATOM 422 CB GLU A 54 3.443 13.136 6.679 1.00 0.00 C
|
| 424 |
+
ATOM 423 O GLU A 54 4.389 12.096 9.415 1.00 0.00 O
|
| 425 |
+
ATOM 424 CG GLU A 54 3.247 14.356 5.791 1.00 0.00 C
|
| 426 |
+
ATOM 425 CD GLU A 54 1.842 14.463 5.220 1.00 0.00 C
|
| 427 |
+
ATOM 426 OE1 GLU A 54 1.085 13.468 5.281 1.00 0.00 O
|
| 428 |
+
ATOM 427 OE2 GLU A 54 1.496 15.550 4.706 1.00 0.00 O
|
| 429 |
+
ATOM 428 N VAL A 55 5.520 10.797 7.965 1.00 0.00 N
|
| 430 |
+
ATOM 429 CA VAL A 55 5.618 9.646 8.856 1.00 0.00 C
|
| 431 |
+
ATOM 430 C VAL A 55 7.057 9.133 8.883 1.00 0.00 C
|
| 432 |
+
ATOM 431 CB VAL A 55 4.657 8.514 8.429 1.00 0.00 C
|
| 433 |
+
ATOM 432 O VAL A 55 7.885 9.548 8.069 1.00 0.00 O
|
| 434 |
+
ATOM 433 CG1 VAL A 55 3.202 8.954 8.582 1.00 0.00 C
|
| 435 |
+
ATOM 434 CG2 VAL A 55 4.940 8.089 6.989 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ILE A 56 7.330 8.266 9.917 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ILE A 56 8.676 7.713 10.015 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ILE A 56 9.036 6.999 8.713 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ILE A 56 8.805 6.745 11.211 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ILE A 56 8.152 6.564 7.972 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG1 ILE A 56 7.767 5.621 11.103 1.00 0.00 C
|
| 442 |
+
ATOM 441 CG2 ILE A 56 8.659 7.500 12.536 1.00 0.00 C
|
| 443 |
+
ATOM 442 CD1 ILE A 56 7.892 4.557 12.185 1.00 0.00 C
|
| 444 |
+
ATOM 443 N ARG A 57 10.268 6.942 8.407 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA ARG A 57 10.780 6.356 7.174 1.00 0.00 C
|
| 446 |
+
ATOM 445 C ARG A 57 10.223 4.953 6.960 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB ARG A 57 12.310 6.315 7.192 1.00 0.00 C
|
| 448 |
+
ATOM 447 O ARG A 57 9.899 4.572 5.833 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG ARG A 57 12.929 5.813 5.897 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD ARG A 57 14.444 5.962 5.902 1.00 0.00 C
|
| 451 |
+
ATOM 450 NE ARG A 57 15.041 5.426 4.682 1.00 0.00 N
|
| 452 |
+
ATOM 451 NH1 ARG A 57 17.216 5.927 5.281 1.00 0.00 N
|
| 453 |
+
ATOM 452 NH2 ARG A 57 16.780 4.908 3.274 1.00 0.00 N
|
| 454 |
+
ATOM 453 CZ ARG A 57 16.344 5.422 4.415 1.00 0.00 C
|
| 455 |
+
ATOM 454 N GLY A 58 10.165 4.090 7.963 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA GLY A 58 9.632 2.740 7.871 1.00 0.00 C
|
| 457 |
+
ATOM 456 C GLY A 58 8.220 2.693 7.317 1.00 0.00 C
|
| 458 |
+
ATOM 457 O GLY A 58 7.871 1.776 6.572 1.00 0.00 O
|
| 459 |
+
ATOM 458 N TRP A 59 7.360 3.695 7.689 1.00 0.00 N
|
| 460 |
+
ATOM 459 CA TRP A 59 6.009 3.811 7.149 1.00 0.00 C
|
| 461 |
+
ATOM 460 C TRP A 59 6.043 4.208 5.677 1.00 0.00 C
|
| 462 |
+
ATOM 461 CB TRP A 59 5.197 4.832 7.948 1.00 0.00 C
|
| 463 |
+
ATOM 462 O TRP A 59 5.328 3.631 4.855 1.00 0.00 O
|
| 464 |
+
ATOM 463 CG TRP A 59 4.473 4.249 9.125 1.00 0.00 C
|
| 465 |
+
ATOM 464 CD1 TRP A 59 5.032 3.704 10.247 1.00 0.00 C
|
| 466 |
+
ATOM 465 CD2 TRP A 59 3.056 4.150 9.293 1.00 0.00 C
|
| 467 |
+
ATOM 466 CE2 TRP A 59 2.825 3.534 10.543 1.00 0.00 C
|
| 468 |
+
ATOM 467 CE3 TRP A 59 1.957 4.525 8.508 1.00 0.00 C
|
| 469 |
+
ATOM 468 NE1 TRP A 59 4.046 3.271 11.104 1.00 0.00 N
|
| 470 |
+
ATOM 469 CH2 TRP A 59 0.482 3.659 10.237 1.00 0.00 C
|
| 471 |
+
ATOM 470 CZ2 TRP A 59 1.539 3.282 11.026 1.00 0.00 C
|
| 472 |
+
ATOM 471 CZ3 TRP A 59 0.678 4.275 8.991 1.00 0.00 C
|
| 473 |
+
ATOM 472 N GLU A 60 6.878 5.132 5.326 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA GLU A 60 6.967 5.578 3.939 1.00 0.00 C
|
| 475 |
+
ATOM 474 C GLU A 60 7.316 4.421 3.008 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB GLU A 60 8.002 6.697 3.800 1.00 0.00 C
|
| 477 |
+
ATOM 476 O GLU A 60 6.670 4.230 1.976 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG GLU A 60 7.542 8.034 4.363 1.00 0.00 C
|
| 479 |
+
ATOM 478 CD GLU A 60 6.895 8.934 3.322 1.00 0.00 C
|
| 480 |
+
ATOM 479 OE1 GLU A 60 7.013 8.642 2.111 1.00 0.00 O
|
| 481 |
+
ATOM 480 OE2 GLU A 60 6.264 9.937 3.722 1.00 0.00 O
|
| 482 |
+
ATOM 481 N GLU A 61 8.259 3.652 3.418 1.00 0.00 N
|
| 483 |
+
ATOM 482 CA GLU A 61 8.722 2.556 2.573 1.00 0.00 C
|
| 484 |
+
ATOM 483 C GLU A 61 7.797 1.347 2.682 1.00 0.00 C
|
| 485 |
+
ATOM 484 CB GLU A 61 10.153 2.158 2.945 1.00 0.00 C
|
| 486 |
+
ATOM 485 O GLU A 61 7.521 0.679 1.684 1.00 0.00 O
|
| 487 |
+
ATOM 486 CG GLU A 61 11.196 3.206 2.584 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD GLU A 61 12.623 2.725 2.786 1.00 0.00 C
|
| 489 |
+
ATOM 488 OE1 GLU A 61 12.847 1.495 2.852 1.00 0.00 O
|
| 490 |
+
ATOM 489 OE2 GLU A 61 13.527 3.586 2.880 1.00 0.00 O
|
| 491 |
+
ATOM 490 N GLY A 62 7.381 1.043 3.859 1.00 0.00 N
|
| 492 |
+
ATOM 491 CA GLY A 62 6.546 -0.130 4.070 1.00 0.00 C
|
| 493 |
+
ATOM 492 C GLY A 62 5.195 -0.031 3.388 1.00 0.00 C
|
| 494 |
+
ATOM 493 O GLY A 62 4.792 -0.943 2.663 1.00 0.00 O
|
| 495 |
+
ATOM 494 N VAL A 63 4.451 1.098 3.585 1.00 0.00 N
|
| 496 |
+
ATOM 495 CA VAL A 63 3.104 1.251 3.046 1.00 0.00 C
|
| 497 |
+
ATOM 496 C VAL A 63 3.164 1.342 1.523 1.00 0.00 C
|
| 498 |
+
ATOM 497 CB VAL A 63 2.397 2.495 3.627 1.00 0.00 C
|
| 499 |
+
ATOM 498 O VAL A 63 2.246 0.894 0.831 1.00 0.00 O
|
| 500 |
+
ATOM 499 CG1 VAL A 63 1.064 2.738 2.921 1.00 0.00 C
|
| 501 |
+
ATOM 500 CG2 VAL A 63 2.187 2.335 5.132 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ALA A 64 4.247 1.822 0.999 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ALA A 64 4.421 1.911 -0.449 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ALA A 64 4.383 0.528 -1.092 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ALA A 64 5.734 2.615 -0.784 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ALA A 64 4.105 0.399 -2.287 1.00 0.00 O
|
| 507 |
+
ATOM 506 N GLN A 65 4.684 -0.482 -0.346 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA GLN A 65 4.745 -1.845 -0.863 1.00 0.00 C
|
| 509 |
+
ATOM 508 C GLN A 65 3.381 -2.524 -0.788 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB GLN A 65 5.783 -2.665 -0.096 1.00 0.00 C
|
| 511 |
+
ATOM 510 O GLN A 65 3.207 -3.638 -1.285 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG GLN A 65 7.209 -2.153 -0.249 1.00 0.00 C
|
| 513 |
+
ATOM 512 CD GLN A 65 8.197 -2.893 0.632 1.00 0.00 C
|
| 514 |
+
ATOM 513 NE2 GLN A 65 9.120 -2.154 1.237 1.00 0.00 N
|
| 515 |
+
ATOM 514 OE1 GLN A 65 8.130 -4.118 0.769 1.00 0.00 O
|
| 516 |
+
ATOM 515 N MET A 66 2.440 -1.919 -0.130 1.00 0.00 N
|
| 517 |
+
ATOM 516 CA MET A 66 1.143 -2.535 0.132 1.00 0.00 C
|
| 518 |
+
ATOM 517 C MET A 66 0.129 -2.145 -0.938 1.00 0.00 C
|
| 519 |
+
ATOM 518 CB MET A 66 0.626 -2.131 1.514 1.00 0.00 C
|
| 520 |
+
ATOM 519 O MET A 66 0.101 -0.997 -1.383 1.00 0.00 O
|
| 521 |
+
ATOM 520 CG MET A 66 1.515 -2.590 2.659 1.00 0.00 C
|
| 522 |
+
ATOM 521 SD MET A 66 0.988 -1.903 4.277 1.00 0.00 S
|
| 523 |
+
ATOM 522 CE MET A 66 -0.647 -2.673 4.434 1.00 0.00 C
|
| 524 |
+
ATOM 523 N SER A 67 -0.631 -3.117 -1.350 1.00 0.00 N
|
| 525 |
+
ATOM 524 CA SER A 67 -1.730 -2.790 -2.254 1.00 0.00 C
|
| 526 |
+
ATOM 525 C SER A 67 -3.002 -2.460 -1.481 1.00 0.00 C
|
| 527 |
+
ATOM 526 CB SER A 67 -1.994 -3.948 -3.217 1.00 0.00 C
|
| 528 |
+
ATOM 527 O SER A 67 -3.163 -2.878 -0.332 1.00 0.00 O
|
| 529 |
+
ATOM 528 OG SER A 67 -2.382 -5.113 -2.508 1.00 0.00 O
|
| 530 |
+
ATOM 529 N VAL A 68 -3.879 -1.743 -2.066 1.00 0.00 N
|
| 531 |
+
ATOM 530 CA VAL A 68 -5.126 -1.347 -1.418 1.00 0.00 C
|
| 532 |
+
ATOM 531 C VAL A 68 -5.861 -2.586 -0.912 1.00 0.00 C
|
| 533 |
+
ATOM 532 CB VAL A 68 -6.032 -0.543 -2.376 1.00 0.00 C
|
| 534 |
+
ATOM 533 O VAL A 68 -5.982 -3.581 -1.630 1.00 0.00 O
|
| 535 |
+
ATOM 534 CG1 VAL A 68 -7.435 -0.390 -1.791 1.00 0.00 C
|
| 536 |
+
ATOM 535 CG2 VAL A 68 -5.419 0.825 -2.668 1.00 0.00 C
|
| 537 |
+
ATOM 536 N GLY A 69 -6.307 -2.529 0.272 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA GLY A 69 -7.019 -3.641 0.883 1.00 0.00 C
|
| 539 |
+
ATOM 538 C GLY A 69 -6.108 -4.590 1.638 1.00 0.00 C
|
| 540 |
+
ATOM 539 O GLY A 69 -6.582 -5.483 2.343 1.00 0.00 O
|
| 541 |
+
ATOM 540 N GLN A 70 -4.831 -4.376 1.462 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA GLN A 70 -3.883 -5.268 2.118 1.00 0.00 C
|
| 543 |
+
ATOM 542 C GLN A 70 -3.753 -4.937 3.602 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB GLN A 70 -2.514 -5.191 1.441 1.00 0.00 C
|
| 545 |
+
ATOM 544 O GLN A 70 -3.765 -3.766 3.986 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG GLN A 70 -1.496 -6.178 1.996 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD GLN A 70 -0.182 -6.154 1.238 1.00 0.00 C
|
| 548 |
+
ATOM 547 NE2 GLN A 70 0.888 -6.591 1.893 1.00 0.00 N
|
| 549 |
+
ATOM 548 OE1 GLN A 70 -0.129 -5.746 0.074 1.00 0.00 O
|
| 550 |
+
ATOM 549 N ARG A 71 -3.709 -5.960 4.391 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA ARG A 71 -3.300 -5.880 5.790 1.00 0.00 C
|
| 552 |
+
ATOM 551 C ARG A 71 -1.943 -6.543 6.003 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB ARG A 71 -4.349 -6.530 6.694 1.00 0.00 C
|
| 554 |
+
ATOM 553 O ARG A 71 -1.728 -7.680 5.579 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG ARG A 71 -4.064 -6.373 8.180 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD ARG A 71 -5.183 -6.956 9.033 1.00 0.00 C
|
| 557 |
+
ATOM 556 NE ARG A 71 -4.859 -6.900 10.456 1.00 0.00 N
|
| 558 |
+
ATOM 557 NH1 ARG A 71 -6.571 -8.307 11.111 1.00 0.00 N
|
| 559 |
+
ATOM 558 NH2 ARG A 71 -5.147 -7.421 12.673 1.00 0.00 N
|
| 560 |
+
ATOM 559 CZ ARG A 71 -5.526 -7.543 11.411 1.00 0.00 C
|
| 561 |
+
ATOM 560 N ALA A 72 -1.032 -5.809 6.688 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA ALA A 72 0.337 -6.306 6.802 1.00 0.00 C
|
| 563 |
+
ATOM 562 C ALA A 72 0.939 -5.947 8.157 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB ALA A 72 1.201 -5.748 5.674 1.00 0.00 C
|
| 565 |
+
ATOM 564 O ALA A 72 0.547 -4.954 8.775 1.00 0.00 O
|
| 566 |
+
ATOM 565 N LYS A 73 1.844 -6.788 8.598 1.00 0.00 N
|
| 567 |
+
ATOM 566 CA LYS A 73 2.719 -6.492 9.728 1.00 0.00 C
|
| 568 |
+
ATOM 567 C LYS A 73 4.010 -5.822 9.264 1.00 0.00 C
|
| 569 |
+
ATOM 568 CB LYS A 73 3.042 -7.768 10.507 1.00 0.00 C
|
| 570 |
+
ATOM 569 O LYS A 73 4.747 -6.382 8.451 1.00 0.00 O
|
| 571 |
+
ATOM 570 CG LYS A 73 3.877 -7.536 11.758 1.00 0.00 C
|
| 572 |
+
ATOM 571 CD LYS A 73 4.155 -8.840 12.494 1.00 0.00 C
|
| 573 |
+
ATOM 572 CE LYS A 73 5.167 -8.646 13.615 1.00 0.00 C
|
| 574 |
+
ATOM 573 NZ LYS A 73 5.551 -9.944 14.246 1.00 0.00 N
|
| 575 |
+
ATOM 574 N LEU A 74 4.214 -4.636 9.725 1.00 0.00 N
|
| 576 |
+
ATOM 575 CA LEU A 74 5.468 -3.927 9.492 1.00 0.00 C
|
| 577 |
+
ATOM 576 C LEU A 74 6.385 -4.029 10.706 1.00 0.00 C
|
| 578 |
+
ATOM 577 CB LEU A 74 5.198 -2.456 9.163 1.00 0.00 C
|
| 579 |
+
ATOM 578 O LEU A 74 5.992 -3.671 11.819 1.00 0.00 O
|
| 580 |
+
ATOM 579 CG LEU A 74 4.210 -2.184 8.029 1.00 0.00 C
|
| 581 |
+
ATOM 580 CD1 LEU A 74 4.175 -0.695 7.702 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD2 LEU A 74 4.578 -3.000 6.793 1.00 0.00 C
|
| 583 |
+
ATOM 582 N THR A 75 7.548 -4.579 10.520 1.00 0.00 N
|
| 584 |
+
ATOM 583 CA THR A 75 8.600 -4.530 11.530 1.00 0.00 C
|
| 585 |
+
ATOM 584 C THR A 75 9.687 -3.536 11.132 1.00 0.00 C
|
| 586 |
+
ATOM 585 CB THR A 75 9.226 -5.920 11.752 1.00 0.00 C
|
| 587 |
+
ATOM 586 O THR A 75 10.354 -3.715 10.111 1.00 0.00 O
|
| 588 |
+
ATOM 587 CG2 THR A 75 10.217 -5.897 12.911 1.00 0.00 C
|
| 589 |
+
ATOM 588 OG1 THR A 75 8.189 -6.864 12.043 1.00 0.00 O
|
| 590 |
+
ATOM 589 N ILE A 76 9.819 -2.516 11.936 1.00 0.00 N
|
| 591 |
+
ATOM 590 CA ILE A 76 10.631 -1.361 11.571 1.00 0.00 C
|
| 592 |
+
ATOM 591 C ILE A 76 11.818 -1.241 12.526 1.00 0.00 C
|
| 593 |
+
ATOM 592 CB ILE A 76 9.800 -0.058 11.584 1.00 0.00 C
|
| 594 |
+
ATOM 593 O ILE A 76 11.636 -1.149 13.742 1.00 0.00 O
|
| 595 |
+
ATOM 594 CG1 ILE A 76 8.598 -0.183 10.640 1.00 0.00 C
|
| 596 |
+
ATOM 595 CG2 ILE A 76 10.672 1.142 11.204 1.00 0.00 C
|
| 597 |
+
ATOM 596 CD1 ILE A 76 7.644 1.002 10.693 1.00 0.00 C
|
| 598 |
+
ATOM 597 N SER A 77 13.024 -1.212 11.924 1.00 0.00 N
|
| 599 |
+
ATOM 598 CA SER A 77 14.247 -1.073 12.707 1.00 0.00 C
|
| 600 |
+
ATOM 599 C SER A 77 14.371 0.330 13.293 1.00 0.00 C
|
| 601 |
+
ATOM 600 CB SER A 77 15.473 -1.384 11.848 1.00 0.00 C
|
| 602 |
+
ATOM 601 O SER A 77 13.806 1.285 12.757 1.00 0.00 O
|
| 603 |
+
ATOM 602 OG SER A 77 15.664 -0.384 10.863 1.00 0.00 O
|
| 604 |
+
ATOM 603 N PRO A 78 15.142 0.483 14.316 1.00 0.00 N
|
| 605 |
+
ATOM 604 CA PRO A 78 15.253 1.776 14.995 1.00 0.00 C
|
| 606 |
+
ATOM 605 C PRO A 78 15.663 2.904 14.051 1.00 0.00 C
|
| 607 |
+
ATOM 606 CB PRO A 78 16.335 1.527 16.050 1.00 0.00 C
|
| 608 |
+
ATOM 607 O PRO A 78 15.130 4.014 14.143 1.00 0.00 O
|
| 609 |
+
ATOM 608 CG PRO A 78 16.224 0.073 16.375 1.00 0.00 C
|
| 610 |
+
ATOM 609 CD PRO A 78 15.869 -0.671 15.120 1.00 0.00 C
|
| 611 |
+
ATOM 610 N ASP A 79 16.525 2.618 13.136 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA ASP A 79 17.021 3.674 12.259 1.00 0.00 C
|
| 613 |
+
ATOM 612 C ASP A 79 15.947 4.116 11.268 1.00 0.00 C
|
| 614 |
+
ATOM 613 CB ASP A 79 18.270 3.206 11.508 1.00 0.00 C
|
| 615 |
+
ATOM 614 O ASP A 79 16.031 5.207 10.700 1.00 0.00 O
|
| 616 |
+
ATOM 615 CG ASP A 79 19.460 2.977 12.423 1.00 0.00 C
|
| 617 |
+
ATOM 616 OD1 ASP A 79 19.558 3.642 13.476 1.00 0.00 O
|
| 618 |
+
ATOM 617 OD2 ASP A 79 20.311 2.124 12.084 1.00 0.00 O
|
| 619 |
+
ATOM 618 N TYR A 80 14.930 3.368 11.055 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA TYR A 80 13.815 3.717 10.181 1.00 0.00 C
|
| 621 |
+
ATOM 620 C TYR A 80 12.622 4.210 10.992 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB TYR A 80 13.405 2.513 9.328 1.00 0.00 C
|
| 623 |
+
ATOM 622 O TYR A 80 11.558 4.492 10.433 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG TYR A 80 14.237 2.343 8.080 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD1 TYR A 80 13.635 2.180 6.834 1.00 0.00 C
|
| 626 |
+
ATOM 625 CD2 TYR A 80 15.626 2.344 8.145 1.00 0.00 C
|
| 627 |
+
ATOM 626 CE1 TYR A 80 14.397 2.020 5.682 1.00 0.00 C
|
| 628 |
+
ATOM 627 CE2 TYR A 80 16.399 2.185 6.998 1.00 0.00 C
|
| 629 |
+
ATOM 628 OH TYR A 80 16.537 1.867 4.637 1.00 0.00 O
|
| 630 |
+
ATOM 629 CZ TYR A 80 15.777 2.025 5.774 1.00 0.00 C
|
| 631 |
+
ATOM 630 N ALA A 81 12.829 4.268 12.331 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA ALA A 81 11.781 4.742 13.232 1.00 0.00 C
|
| 633 |
+
ATOM 632 C ALA A 81 12.228 5.992 13.984 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB ALA A 81 11.389 3.643 14.217 1.00 0.00 C
|
| 635 |
+
ATOM 634 O ALA A 81 12.429 7.049 13.381 1.00 0.00 O
|
| 636 |
+
ATOM 635 N TYR A 82 12.446 5.890 15.341 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA TYR A 82 12.761 7.074 16.133 1.00 0.00 C
|
| 638 |
+
ATOM 637 C TYR A 82 14.212 7.050 16.596 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB TYR A 82 11.828 7.174 17.343 1.00 0.00 C
|
| 640 |
+
ATOM 639 O TYR A 82 14.657 7.950 17.313 1.00 0.00 O
|
| 641 |
+
ATOM 640 CG TYR A 82 10.378 7.379 16.977 1.00 0.00 C
|
| 642 |
+
ATOM 641 CD1 TYR A 82 9.904 8.636 16.607 1.00 0.00 C
|
| 643 |
+
ATOM 642 CD2 TYR A 82 9.480 6.318 17.001 1.00 0.00 C
|
| 644 |
+
ATOM 643 CE1 TYR A 82 8.568 8.829 16.272 1.00 0.00 C
|
| 645 |
+
ATOM 644 CE2 TYR A 82 8.142 6.499 16.667 1.00 0.00 C
|
| 646 |
+
ATOM 645 OH TYR A 82 6.373 7.943 15.972 1.00 0.00 O
|
| 647 |
+
ATOM 646 CZ TYR A 82 7.696 7.757 16.303 1.00 0.00 C
|
| 648 |
+
ATOM 647 N GLY A 83 14.959 6.119 16.083 1.00 0.00 N
|
| 649 |
+
ATOM 648 CA GLY A 83 16.403 6.024 16.224 1.00 0.00 C
|
| 650 |
+
ATOM 649 C GLY A 83 16.868 6.100 17.666 1.00 0.00 C
|
| 651 |
+
ATOM 650 O GLY A 83 16.246 5.514 18.555 1.00 0.00 O
|
| 652 |
+
ATOM 651 N ALA A 84 17.949 6.809 17.947 1.00 0.00 N
|
| 653 |
+
ATOM 652 CA ALA A 84 18.651 6.873 19.226 1.00 0.00 C
|
| 654 |
+
ATOM 653 C ALA A 84 17.899 7.755 20.220 1.00 0.00 C
|
| 655 |
+
ATOM 654 CB ALA A 84 20.073 7.392 19.030 1.00 0.00 C
|
| 656 |
+
ATOM 655 O ALA A 84 18.012 7.569 21.434 1.00 0.00 O
|
| 657 |
+
ATOM 656 N THR A 85 17.109 8.616 19.779 1.00 0.00 N
|
| 658 |
+
ATOM 657 CA THR A 85 16.431 9.568 20.650 1.00 0.00 C
|
| 659 |
+
ATOM 658 C THR A 85 15.105 8.998 21.146 1.00 0.00 C
|
| 660 |
+
ATOM 659 CB THR A 85 16.180 10.905 19.929 1.00 0.00 C
|
| 661 |
+
ATOM 660 O THR A 85 14.687 9.271 22.273 1.00 0.00 O
|
| 662 |
+
ATOM 661 CG2 THR A 85 15.635 11.955 20.891 1.00 0.00 C
|
| 663 |
+
ATOM 662 OG1 THR A 85 17.411 11.379 19.371 1.00 0.00 O
|
| 664 |
+
ATOM 663 N GLY A 86 14.526 8.124 20.289 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA GLY A 86 13.180 7.675 20.610 1.00 0.00 C
|
| 666 |
+
ATOM 665 C GLY A 86 12.151 8.788 20.557 1.00 0.00 C
|
| 667 |
+
ATOM 666 O GLY A 86 12.358 9.801 19.885 1.00 0.00 O
|
| 668 |
+
ATOM 667 N HIS A 87 10.992 8.547 21.075 1.00 0.00 N
|
| 669 |
+
ATOM 668 CA HIS A 87 9.931 9.521 21.311 1.00 0.00 C
|
| 670 |
+
ATOM 669 C HIS A 87 9.578 9.601 22.792 1.00 0.00 C
|
| 671 |
+
ATOM 670 CB HIS A 87 8.689 9.167 20.493 1.00 0.00 C
|
| 672 |
+
ATOM 671 O HIS A 87 9.049 8.644 23.362 1.00 0.00 O
|
| 673 |
+
ATOM 672 CG HIS A 87 7.684 10.274 20.418 1.00 0.00 C
|
| 674 |
+
ATOM 673 CD2 HIS A 87 7.190 10.955 19.357 1.00 0.00 C
|
| 675 |
+
ATOM 674 ND1 HIS A 87 7.072 10.800 21.535 1.00 0.00 N
|
| 676 |
+
ATOM 675 CE1 HIS A 87 6.241 11.759 21.163 1.00 0.00 C
|
| 677 |
+
ATOM 676 NE2 HIS A 87 6.294 11.873 19.847 1.00 0.00 N
|
| 678 |
+
ATOM 677 N PRO A 88 9.959 10.774 23.426 1.00 0.00 N
|
| 679 |
+
ATOM 678 CA PRO A 88 9.902 10.851 24.887 1.00 0.00 C
|
| 680 |
+
ATOM 679 C PRO A 88 8.546 10.428 25.447 1.00 0.00 C
|
| 681 |
+
ATOM 680 CB PRO A 88 10.176 12.328 25.175 1.00 0.00 C
|
| 682 |
+
ATOM 681 O PRO A 88 7.508 10.918 24.997 1.00 0.00 O
|
| 683 |
+
ATOM 682 CG PRO A 88 10.962 12.808 23.998 1.00 0.00 C
|
| 684 |
+
ATOM 683 CD PRO A 88 10.543 12.019 22.791 1.00 0.00 C
|
| 685 |
+
ATOM 684 N GLY A 89 8.572 9.531 26.314 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA GLY A 89 7.386 9.099 27.039 1.00 0.00 C
|
| 687 |
+
ATOM 686 C GLY A 89 6.633 7.983 26.341 1.00 0.00 C
|
| 688 |
+
ATOM 687 O GLY A 89 5.736 7.372 26.926 1.00 0.00 O
|
| 689 |
+
ATOM 688 N ILE A 90 7.065 7.719 25.091 1.00 0.00 N
|
| 690 |
+
ATOM 689 CA ILE A 90 6.238 6.756 24.373 1.00 0.00 C
|
| 691 |
+
ATOM 690 C ILE A 90 7.122 5.675 23.756 1.00 0.00 C
|
| 692 |
+
ATOM 691 CB ILE A 90 5.388 7.443 23.280 1.00 0.00 C
|
| 693 |
+
ATOM 692 O ILE A 90 6.928 4.484 24.012 1.00 0.00 O
|
| 694 |
+
ATOM 693 CG1 ILE A 90 4.493 8.522 23.899 1.00 0.00 C
|
| 695 |
+
ATOM 694 CG2 ILE A 90 4.554 6.411 22.516 1.00 0.00 C
|
| 696 |
+
ATOM 695 CD1 ILE A 90 3.731 9.355 22.879 1.00 0.00 C
|
| 697 |
+
ATOM 696 N ILE A 91 8.089 6.089 23.012 1.00 0.00 N
|
| 698 |
+
ATOM 697 CA ILE A 91 8.967 5.157 22.313 1.00 0.00 C
|
| 699 |
+
ATOM 698 C ILE A 91 10.374 5.234 22.903 1.00 0.00 C
|
| 700 |
+
ATOM 699 CB ILE A 91 9.006 5.446 20.796 1.00 0.00 C
|
| 701 |
+
ATOM 700 O ILE A 91 11.031 6.275 22.825 1.00 0.00 O
|
| 702 |
+
ATOM 701 CG1 ILE A 91 7.582 5.544 20.234 1.00 0.00 C
|
| 703 |
+
ATOM 702 CG2 ILE A 91 9.811 4.371 20.061 1.00 0.00 C
|
| 704 |
+
ATOM 703 CD1 ILE A 91 6.734 4.305 20.480 1.00 0.00 C
|
| 705 |
+
ATOM 704 N PRO A 92 10.899 4.232 23.534 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA PRO A 92 12.272 4.247 24.045 1.00 0.00 C
|
| 707 |
+
ATOM 706 C PRO A 92 13.312 4.363 22.933 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB PRO A 92 12.393 2.904 24.768 1.00 0.00 C
|
| 709 |
+
ATOM 708 O PRO A 92 13.023 4.049 21.776 1.00 0.00 O
|
| 710 |
+
ATOM 709 CG PRO A 92 10.986 2.423 24.921 1.00 0.00 C
|
| 711 |
+
ATOM 710 CD PRO A 92 10.154 3.025 23.825 1.00 0.00 C
|
| 712 |
+
ATOM 711 N PRO A 93 14.479 4.771 23.323 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA PRO A 93 15.578 4.770 22.353 1.00 0.00 C
|
| 714 |
+
ATOM 713 C PRO A 93 15.858 3.382 21.781 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB PRO A 93 16.770 5.275 23.169 1.00 0.00 C
|
| 716 |
+
ATOM 715 O PRO A 93 15.730 2.380 22.491 1.00 0.00 O
|
| 717 |
+
ATOM 716 CG PRO A 93 16.162 6.048 24.295 1.00 0.00 C
|
| 718 |
+
ATOM 717 CD PRO A 93 14.852 5.412 24.657 1.00 0.00 C
|
| 719 |
+
ATOM 718 N HIS A 94 16.218 3.352 20.449 1.00 0.00 N
|
| 720 |
+
ATOM 719 CA HIS A 94 16.683 2.172 19.730 1.00 0.00 C
|
| 721 |
+
ATOM 720 C HIS A 94 15.608 1.090 19.692 1.00 0.00 C
|
| 722 |
+
ATOM 721 CB HIS A 94 17.959 1.622 20.372 1.00 0.00 C
|
| 723 |
+
ATOM 722 O HIS A 94 15.922 -0.099 19.615 1.00 0.00 O
|
| 724 |
+
ATOM 723 CG HIS A 94 19.121 2.560 20.296 1.00 0.00 C
|
| 725 |
+
ATOM 724 CD2 HIS A 94 19.757 3.265 21.261 1.00 0.00 C
|
| 726 |
+
ATOM 725 ND1 HIS A 94 19.758 2.863 19.112 1.00 0.00 N
|
| 727 |
+
ATOM 726 CE1 HIS A 94 20.740 3.716 19.353 1.00 0.00 C
|
| 728 |
+
ATOM 727 NE2 HIS A 94 20.761 3.976 20.650 1.00 0.00 N
|
| 729 |
+
ATOM 728 N ALA A 95 14.396 1.550 19.783 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA ALA A 95 13.301 0.584 19.799 1.00 0.00 C
|
| 731 |
+
ATOM 730 C ALA A 95 12.946 0.132 18.386 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB ALA A 95 12.076 1.180 20.488 1.00 0.00 C
|
| 733 |
+
ATOM 732 O ALA A 95 12.926 0.943 17.456 1.00 0.00 O
|
| 734 |
+
ATOM 733 N THR A 96 12.799 -1.134 18.219 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA THR A 96 12.132 -1.700 17.051 1.00 0.00 C
|
| 736 |
+
ATOM 735 C THR A 96 10.615 -1.605 17.196 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB THR A 96 12.537 -3.169 16.833 1.00 0.00 C
|
| 738 |
+
ATOM 737 O THR A 96 10.062 -1.967 18.236 1.00 0.00 O
|
| 739 |
+
ATOM 738 CG2 THR A 96 11.829 -3.761 15.619 1.00 0.00 C
|
| 740 |
+
ATOM 739 OG1 THR A 96 13.954 -3.242 16.629 1.00 0.00 O
|
| 741 |
+
ATOM 740 N LEU A 97 9.969 -1.128 16.166 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA LEU A 97 8.524 -0.939 16.219 1.00 0.00 C
|
| 743 |
+
ATOM 742 C LEU A 97 7.810 -1.953 15.330 1.00 0.00 C
|
| 744 |
+
ATOM 743 CB LEU A 97 8.152 0.483 15.791 1.00 0.00 C
|
| 745 |
+
ATOM 744 O LEU A 97 8.324 -2.330 14.274 1.00 0.00 O
|
| 746 |
+
ATOM 745 CG LEU A 97 8.826 1.621 16.560 1.00 0.00 C
|
| 747 |
+
ATOM 746 CD1 LEU A 97 8.329 2.971 16.054 1.00 0.00 C
|
| 748 |
+
ATOM 747 CD2 LEU A 97 8.572 1.478 18.056 1.00 0.00 C
|
| 749 |
+
ATOM 748 N VAL A 98 6.694 -2.389 15.774 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA VAL A 98 5.848 -3.313 15.026 1.00 0.00 C
|
| 751 |
+
ATOM 750 C VAL A 98 4.472 -2.689 14.802 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB VAL A 98 5.706 -4.668 15.754 1.00 0.00 C
|
| 753 |
+
ATOM 752 O VAL A 98 3.828 -2.236 15.752 1.00 0.00 O
|
| 754 |
+
ATOM 753 CG1 VAL A 98 4.808 -5.617 14.961 1.00 0.00 C
|
| 755 |
+
ATOM 754 CG2 VAL A 98 7.079 -5.296 15.984 1.00 0.00 C
|
| 756 |
+
ATOM 755 N PHE A 99 4.097 -2.681 13.552 1.00 0.00 N
|
| 757 |
+
ATOM 756 CA PHE A 99 2.789 -2.127 13.222 1.00 0.00 C
|
| 758 |
+
ATOM 757 C PHE A 99 1.932 -3.158 12.497 1.00 0.00 C
|
| 759 |
+
ATOM 758 CB PHE A 99 2.938 -0.869 12.361 1.00 0.00 C
|
| 760 |
+
ATOM 759 O PHE A 99 2.424 -3.885 11.632 1.00 0.00 O
|
| 761 |
+
ATOM 760 CG PHE A 99 3.575 0.288 13.083 1.00 0.00 C
|
| 762 |
+
ATOM 761 CD1 PHE A 99 2.795 1.219 13.758 1.00 0.00 C
|
| 763 |
+
ATOM 762 CD2 PHE A 99 4.955 0.445 13.085 1.00 0.00 C
|
| 764 |
+
ATOM 763 CE1 PHE A 99 3.382 2.292 14.425 1.00 0.00 C
|
| 765 |
+
ATOM 764 CE2 PHE A 99 5.549 1.513 13.751 1.00 0.00 C
|
| 766 |
+
ATOM 765 CZ PHE A 99 4.760 2.436 14.419 1.00 0.00 C
|
| 767 |
+
ATOM 766 N ASP A 100 0.742 -3.280 12.933 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA ASP A 100 -0.328 -3.868 12.133 1.00 0.00 C
|
| 769 |
+
ATOM 768 C ASP A 100 -1.045 -2.801 11.307 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB ASP A 100 -1.329 -4.600 13.030 1.00 0.00 C
|
| 771 |
+
ATOM 770 O ASP A 100 -1.739 -1.944 11.858 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG ASP A 100 -2.404 -5.331 12.245 1.00 0.00 C
|
| 773 |
+
ATOM 772 OD1 ASP A 100 -2.692 -4.938 11.094 1.00 0.00 O
|
| 774 |
+
ATOM 773 OD2 ASP A 100 -2.969 -6.307 12.783 1.00 0.00 O
|
| 775 |
+
ATOM 774 N VAL A 101 -0.911 -2.897 9.992 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA VAL A 101 -1.402 -1.815 9.144 1.00 0.00 C
|
| 777 |
+
ATOM 776 C VAL A 101 -2.342 -2.379 8.080 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB VAL A 101 -0.241 -1.046 8.476 1.00 0.00 C
|
| 779 |
+
ATOM 778 O VAL A 101 -2.053 -3.413 7.473 1.00 0.00 O
|
| 780 |
+
ATOM 779 CG1 VAL A 101 -0.776 0.081 7.594 1.00 0.00 C
|
| 781 |
+
ATOM 780 CG2 VAL A 101 0.712 -0.495 9.534 1.00 0.00 C
|
| 782 |
+
ATOM 781 N GLU A 102 -3.410 -1.725 7.879 1.00 0.00 N
|
| 783 |
+
ATOM 782 CA GLU A 102 -4.338 -1.999 6.786 1.00 0.00 C
|
| 784 |
+
ATOM 783 C GLU A 102 -4.508 -0.777 5.888 1.00 0.00 C
|
| 785 |
+
ATOM 784 CB GLU A 102 -5.696 -2.445 7.333 1.00 0.00 C
|
| 786 |
+
ATOM 785 O GLU A 102 -4.947 0.280 6.346 1.00 0.00 O
|
| 787 |
+
ATOM 786 CG GLU A 102 -6.677 -2.888 6.257 1.00 0.00 C
|
| 788 |
+
ATOM 787 CD GLU A 102 -8.019 -3.333 6.815 1.00 0.00 C
|
| 789 |
+
ATOM 788 OE1 GLU A 102 -8.213 -3.273 8.050 1.00 0.00 O
|
| 790 |
+
ATOM 789 OE2 GLU A 102 -8.882 -3.749 6.011 1.00 0.00 O
|
| 791 |
+
ATOM 790 N LEU A 103 -4.153 -0.932 4.650 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA LEU A 103 -4.335 0.142 3.679 1.00 0.00 C
|
| 793 |
+
ATOM 792 C LEU A 103 -5.756 0.142 3.127 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB LEU A 103 -3.330 0.004 2.533 1.00 0.00 C
|
| 795 |
+
ATOM 794 O LEU A 103 -6.124 -0.740 2.347 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG LEU A 103 -3.425 1.048 1.419 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD1 LEU A 103 -3.247 2.451 1.992 1.00 0.00 C
|
| 798 |
+
ATOM 797 CD2 LEU A 103 -2.387 0.772 0.337 1.00 0.00 C
|
| 799 |
+
ATOM 798 N LEU A 104 -6.553 1.148 3.527 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA LEU A 104 -7.977 1.156 3.208 1.00 0.00 C
|
| 801 |
+
ATOM 800 C LEU A 104 -8.216 1.705 1.805 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB LEU A 104 -8.751 1.988 4.233 1.00 0.00 C
|
| 803 |
+
ATOM 802 O LEU A 104 -8.937 1.095 1.011 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG LEU A 104 -8.604 1.568 5.696 1.00 0.00 C
|
| 805 |
+
ATOM 804 CD1 LEU A 104 -9.331 2.555 6.606 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD2 LEU A 104 -9.135 0.153 5.903 1.00 0.00 C
|
| 807 |
+
ATOM 806 N LYS A 105 -7.647 2.741 1.517 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA LYS A 105 -7.819 3.378 0.215 1.00 0.00 C
|
| 809 |
+
ATOM 808 C LYS A 105 -6.768 4.462 -0.009 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB LYS A 105 -9.221 3.974 0.089 1.00 0.00 C
|
| 811 |
+
ATOM 810 O LYS A 105 -5.985 4.772 0.892 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG LYS A 105 -9.512 5.088 1.084 1.00 0.00 C
|
| 813 |
+
ATOM 812 CD LYS A 105 -10.919 5.645 0.904 1.00 0.00 C
|
| 814 |
+
ATOM 813 CE LYS A 105 -11.202 6.777 1.882 1.00 0.00 C
|
| 815 |
+
ATOM 814 NZ LYS A 105 -12.492 7.465 1.575 1.00 0.00 N
|
| 816 |
+
ATOM 815 N LEU A 106 -6.711 4.943 -1.223 1.00 0.00 N
|
| 817 |
+
ATOM 816 CA LEU A 106 -5.854 6.049 -1.639 1.00 0.00 C
|
| 818 |
+
ATOM 817 C LEU A 106 -6.687 7.251 -2.068 1.00 0.00 C
|
| 819 |
+
ATOM 818 CB LEU A 106 -4.937 5.613 -2.785 1.00 0.00 C
|
| 820 |
+
ATOM 819 O LEU A 106 -7.751 7.092 -2.671 1.00 0.00 O
|
| 821 |
+
ATOM 820 CG LEU A 106 -4.075 4.375 -2.531 1.00 0.00 C
|
| 822 |
+
ATOM 821 CD1 LEU A 106 -3.339 3.972 -3.804 1.00 0.00 C
|
| 823 |
+
ATOM 822 CD2 LEU A 106 -3.090 4.632 -1.396 1.00 0.00 C
|
| 824 |
+
ATOM 823 N GLU A 107 -6.055 8.388 -1.669 1.00 0.00 N
|
| 825 |
+
ATOM 824 CA GLU A 107 -6.707 9.637 -2.049 1.00 0.00 C
|
| 826 |
+
ATOM 825 C GLU A 107 -5.724 10.588 -2.727 1.00 0.00 C
|
| 827 |
+
ATOM 826 CB GLU A 107 -7.333 10.311 -0.826 1.00 0.00 C
|
| 828 |
+
ATOM 827 O GLU A 107 -4.537 10.604 -2.393 1.00 0.00 O
|
| 829 |
+
ATOM 828 CG GLU A 107 -8.399 9.471 -0.139 1.00 0.00 C
|
| 830 |
+
ATOM 829 CD GLU A 107 -8.995 10.144 1.088 1.00 0.00 C
|
| 831 |
+
ATOM 830 OE1 GLU A 107 -8.448 11.174 1.541 1.00 0.00 O
|
| 832 |
+
ATOM 831 OE2 GLU A 107 -10.016 9.634 1.601 1.00 0.00 O
|
| 833 |
+
ATOM 832 OXT GLU A 107 -6.657 10.959 -3.406 1.00 0.00 O
|
| 834 |
+
TER 833 GLU A 107
|
| 835 |
+
END
|
1fkb/1fkb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hk2/1hk2_ligand.mol2
ADDED
|
@@ -0,0 +1,87 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hk2_ligand
|
| 7 |
+
35 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -8.7150 -0.1570 16.5320 C.ar 1 T44 -0.0403
|
| 14 |
+
2 C2 -8.5080 -1.4940 16.1720 C.ar 1 T44 -0.0541
|
| 15 |
+
3 C3 -8.8450 -1.9840 14.9110 C.ar 1 T44 0.0381
|
| 16 |
+
4 C4 -9.4150 -1.1090 13.9540 C.ar 1 T44 0.1288
|
| 17 |
+
5 C5 -9.6370 0.1970 14.3100 C.ar 1 T44 0.0381
|
| 18 |
+
6 C6 -9.3070 0.7180 15.5810 C.ar 1 T44 -0.0541
|
| 19 |
+
7 C7 -8.2670 0.2920 17.9120 C.3 1 T44 0.0324
|
| 20 |
+
8 C8 -6.7280 0.2350 18.1060 C.3 1 T44 0.0365
|
| 21 |
+
9 C9 -5.8500 0.6800 16.8810 C.2 1 T44 0.0864
|
| 22 |
+
10 C1' -8.6940 -1.4100 11.6970 C.ar 1 T44 0.1107
|
| 23 |
+
11 C2' -9.1040 -1.3580 10.3750 C.ar 1 T44 -0.0230
|
| 24 |
+
12 C3' -8.1130 -1.1890 9.3940 C.ar 1 T44 0.0330
|
| 25 |
+
13 C4' -6.6900 -1.0540 9.6440 C.ar 1 T44 0.0996
|
| 26 |
+
14 C5' -6.3830 -1.1150 11.0130 C.ar 1 T44 0.0330
|
| 27 |
+
15 C6' -7.3150 -1.2810 12.0310 C.ar 1 T44 -0.0230
|
| 28 |
+
16 N8 -6.3320 1.1290 19.2500 N.4 1 T44 0.2340
|
| 29 |
+
17 O4 -9.7110 -1.5800 12.6920 O.3 1 T44 -0.2638
|
| 30 |
+
18 O4' -5.8010 -0.8980 8.6630 O.3 1 T44 -0.3355
|
| 31 |
+
19 O9 -6.0440 1.8240 16.4390 O.co2 1 T44 -0.5641
|
| 32 |
+
20 O10 -5.0340 -0.1400 16.4240 O.co2 1 T44 -0.5641
|
| 33 |
+
21 I3 -8.5100 -3.9720 14.4470 I 1 T44 -0.0570
|
| 34 |
+
22 I3' -8.6610 -1.1050 7.4410 I 1 T44 -0.0586
|
| 35 |
+
23 I5 -10.5080 1.4510 12.8940 I 1 T44 -0.0570
|
| 36 |
+
24 I5' -4.4250 -0.9230 11.5640 I 1 T44 -0.0586
|
| 37 |
+
25 H1 -8.0713 -2.1706 16.8977 H 1 T44 0.0581
|
| 38 |
+
26 H2 -9.5000 1.7566 15.8243 H 1 T44 0.0581
|
| 39 |
+
27 H3 -8.7379 -0.3609 18.6617 H 1 T44 0.0481
|
| 40 |
+
28 H4 -8.6004 1.3287 18.0673 H 1 T44 0.0481
|
| 41 |
+
29 H5 -6.4675 -0.8056 18.3493 H 1 T44 0.1046
|
| 42 |
+
30 H6 -10.1509 -1.4445 10.1074 H 1 T44 0.0576
|
| 43 |
+
31 H7 -6.9963 -1.3119 13.0666 H 1 T44 0.0576
|
| 44 |
+
32 H8 -5.3325 1.0914 19.3753 H 1 T44 0.2012
|
| 45 |
+
33 H9 -6.7883 0.8178 20.0932 H 1 T44 0.2012
|
| 46 |
+
34 H10 -6.6099 2.0766 19.0477 H 1 T44 0.2012
|
| 47 |
+
35 H11 -5.1817 -1.6182 8.6808 H 1 T44 0.2470
|
| 48 |
+
@<TRIPOS>BOND
|
| 49 |
+
1 2 1 ar
|
| 50 |
+
2 6 1 ar
|
| 51 |
+
3 1 7 1
|
| 52 |
+
4 3 2 ar
|
| 53 |
+
5 4 3 ar
|
| 54 |
+
6 3 21 1
|
| 55 |
+
7 4 5 ar
|
| 56 |
+
8 17 4 1
|
| 57 |
+
9 5 6 ar
|
| 58 |
+
10 5 23 1
|
| 59 |
+
11 7 8 1
|
| 60 |
+
12 8 9 1
|
| 61 |
+
13 8 16 1
|
| 62 |
+
14 9 19 ar
|
| 63 |
+
15 9 20 ar
|
| 64 |
+
16 10 11 ar
|
| 65 |
+
17 10 15 ar
|
| 66 |
+
18 10 17 1
|
| 67 |
+
19 11 12 ar
|
| 68 |
+
20 12 13 ar
|
| 69 |
+
21 12 22 1
|
| 70 |
+
22 13 14 ar
|
| 71 |
+
23 13 18 1
|
| 72 |
+
24 14 15 ar
|
| 73 |
+
25 14 24 1
|
| 74 |
+
26 2 25 1
|
| 75 |
+
27 6 26 1
|
| 76 |
+
28 7 27 1
|
| 77 |
+
29 7 28 1
|
| 78 |
+
30 8 29 1
|
| 79 |
+
31 11 30 1
|
| 80 |
+
32 15 31 1
|
| 81 |
+
33 16 32 1
|
| 82 |
+
34 16 33 1
|
| 83 |
+
35 16 34 1
|
| 84 |
+
36 18 35 1
|
| 85 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 86 |
+
1 T44 1
|
| 87 |
+
|
1hk2/1hk2_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hk2_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.7150 -0.1570 16.5320 C 0 0 0 0 0
|
| 6 |
+
-8.5080 -1.4940 16.1720 C 0 0 0 0 0
|
| 7 |
+
-8.8450 -1.9840 14.9110 C 0 0 0 0 0
|
| 8 |
+
-9.4150 -1.1090 13.9540 C 0 0 0 0 0
|
| 9 |
+
-9.6370 0.1970 14.3100 C 0 0 0 0 0
|
| 10 |
+
-9.3070 0.7180 15.5810 C 0 0 0 0 0
|
| 11 |
+
-8.2670 0.2920 17.9120 C 0 0 0 0 0
|
| 12 |
+
-6.7280 0.2350 18.1060 C 0 0 0 0 0
|
| 13 |
+
-5.8500 0.6800 16.8810 C 0 0 0 0 0
|
| 14 |
+
-8.6940 -1.4100 11.6970 C 0 0 0 0 0
|
| 15 |
+
-9.1040 -1.3580 10.3750 C 0 0 0 0 0
|
| 16 |
+
-8.1130 -1.1890 9.3940 C 0 0 0 0 0
|
| 17 |
+
-6.6900 -1.0540 9.6440 C 0 0 0 0 0
|
| 18 |
+
-6.3830 -1.1150 11.0130 C 0 0 0 0 0
|
| 19 |
+
-7.3150 -1.2810 12.0310 C 0 0 0 0 0
|
| 20 |
+
-6.3320 1.1290 19.2500 N 0 3 0 0 0
|
| 21 |
+
-9.7110 -1.5800 12.6920 O 0 0 0 0 0
|
| 22 |
+
-5.8010 -0.8980 8.6630 O 0 0 0 0 0
|
| 23 |
+
-6.0440 1.8240 16.4390 O 0 0 0 0 0
|
| 24 |
+
-5.0340 -0.1400 16.4240 O 0 0 0 0 0
|
| 25 |
+
-8.5100 -3.9720 14.4470 I 0 0 0 0 0
|
| 26 |
+
-8.6610 -1.1050 7.4410 I 0 0 0 0 0
|
| 27 |
+
-10.5080 1.4510 12.8940 I 0 0 0 0 0
|
| 28 |
+
-4.4250 -0.9230 11.5640 I 0 0 0 0 0
|
| 29 |
+
-8.0689 -2.1743 16.9017 H 0 0 0 0 0
|
| 30 |
+
-9.5010 1.7623 15.8257 H 0 0 0 0 0
|
| 31 |
+
-8.7163 -0.3831 18.6403 H 0 0 0 0 0
|
| 32 |
+
-8.5769 1.3294 18.0379 H 0 0 0 0 0
|
| 33 |
+
-6.5314 -0.8240 18.2732 H 0 0 0 0 0
|
| 34 |
+
-10.1567 -1.4450 10.1059 H 0 0 0 0 0
|
| 35 |
+
-6.9946 -1.3121 13.0724 H 0 0 0 0 0
|
| 36 |
+
-5.3205 1.0902 19.3759 H 0 0 0 0 0
|
| 37 |
+
-6.6137 2.0875 19.0442 H 0 0 0 0 0
|
| 38 |
+
-6.7943 0.8131 20.1026 H 0 0 0 0 0
|
| 39 |
+
-4.9204 -0.8284 9.0388 H 0 0 0 0 0
|
| 40 |
+
-5.0732 -0.9495 16.9385 H 0 0 0 0 0
|
| 41 |
+
2 1 4 0 0 0
|
| 42 |
+
6 1 4 0 0 0
|
| 43 |
+
1 7 1 0 0 0
|
| 44 |
+
3 2 4 0 0 0
|
| 45 |
+
4 3 4 0 0 0
|
| 46 |
+
3 21 1 0 0 0
|
| 47 |
+
4 5 4 0 0 0
|
| 48 |
+
17 4 1 0 0 0
|
| 49 |
+
5 6 4 0 0 0
|
| 50 |
+
5 23 1 0 0 0
|
| 51 |
+
7 8 1 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
8 16 1 0 0 0
|
| 54 |
+
9 19 2 0 0 0
|
| 55 |
+
9 20 1 0 0 0
|
| 56 |
+
10 11 4 0 0 0
|
| 57 |
+
10 15 4 0 0 0
|
| 58 |
+
10 17 1 0 0 0
|
| 59 |
+
11 12 4 0 0 0
|
| 60 |
+
12 13 4 0 0 0
|
| 61 |
+
12 22 1 0 0 0
|
| 62 |
+
13 14 4 0 0 0
|
| 63 |
+
13 18 1 0 0 0
|
| 64 |
+
14 15 4 0 0 0
|
| 65 |
+
14 24 1 0 0 0
|
| 66 |
+
2 25 1 0 0 0
|
| 67 |
+
6 26 1 0 0 0
|
| 68 |
+
7 27 1 0 0 0
|
| 69 |
+
7 28 1 0 0 0
|
| 70 |
+
8 29 1 0 0 0
|
| 71 |
+
11 30 1 0 0 0
|
| 72 |
+
15 31 1 0 0 0
|
| 73 |
+
16 32 1 0 0 0
|
| 74 |
+
16 33 1 0 0 0
|
| 75 |
+
16 34 1 0 0 0
|
| 76 |
+
18 35 1 0 0 0
|
| 77 |
+
20 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1hk2/1hk2_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hk2/1hk2_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1htg/1htg_ligand.mol2
ADDED
|
@@ -0,0 +1,227 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1htg_ligand
|
| 7 |
+
103 108 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 14.6060 22.9110 3.9500 C.3 1 G37 0.0657
|
| 14 |
+
2 C2 13.1600 24.0890 5.6660 C.3 1 G37 0.0796
|
| 15 |
+
3 C3 10.7590 24.1700 5.0360 C.2 1 G37 0.2264
|
| 16 |
+
4 C4 9.7720 24.8180 4.0710 C.3 1 G37 0.0824
|
| 17 |
+
5 C5 7.4120 25.1360 3.6000 C.3 1 G37 0.0683
|
| 18 |
+
6 C6 9.6910 24.0870 2.7320 C.3 1 G37 0.0761
|
| 19 |
+
7 C7 9.5600 22.5730 2.8480 C.3 1 G37 -0.0430
|
| 20 |
+
8 C8 10.8230 24.4820 1.8210 C.3 1 G37 -0.0430
|
| 21 |
+
9 C9 7.0150 26.5990 3.4860 C.3 1 G37 0.1837
|
| 22 |
+
10 C10 7.6770 27.9900 5.4610 C.2 1 G37 0.1899
|
| 23 |
+
11 C11 7.3930 28.1900 6.9650 C.3 1 G37 0.0705
|
| 24 |
+
12 C12 8.4930 27.5990 7.8310 C.ar 1 G37 -0.0243
|
| 25 |
+
13 C13 9.4140 28.4170 8.4500 C.ar 1 G37 -0.0580
|
| 26 |
+
14 C14 10.4820 27.8890 9.1340 C.ar 1 G37 -0.0681
|
| 27 |
+
15 C15 10.6470 26.5360 9.2250 C.ar 1 G37 -0.0684
|
| 28 |
+
16 C16 9.7280 25.6980 8.6400 C.ar 1 G37 -0.0681
|
| 29 |
+
17 C17 8.6420 26.2150 7.9540 C.ar 1 G37 -0.0580
|
| 30 |
+
18 C18 5.9170 26.6260 2.4350 C.2 1 G37 0.2101
|
| 31 |
+
19 C19 4.1350 25.5180 3.8700 C.3 1 G37 0.0645
|
| 32 |
+
20 C20 14.4750 24.1100 4.8540 C.3 1 G37 0.0965
|
| 33 |
+
21 C21 1.5390 27.1770 6.1210 C.ar 1 G37 -0.0685
|
| 34 |
+
22 C22 2.1460 26.5960 5.0090 C.ar 1 G37 -0.0584
|
| 35 |
+
23 C23 3.4800 26.1800 5.0810 C.ar 1 G37 -0.0210
|
| 36 |
+
24 C24 4.1870 26.3580 6.2780 C.ar 1 G37 -0.0584
|
| 37 |
+
25 C25 3.5910 26.9830 7.3650 C.ar 1 G37 -0.0685
|
| 38 |
+
26 C26 2.2650 27.3780 7.2960 C.ar 1 G37 -0.0687
|
| 39 |
+
27 C27 17.9590 16.7970 2.3830 C.ar 1 G37 -0.0786
|
| 40 |
+
28 C28 17.0060 17.7600 2.6320 C.ar 1 G37 -0.0656
|
| 41 |
+
29 C29 17.1510 18.5160 3.7780 C.ar 1 G37 0.0208
|
| 42 |
+
30 C30 18.3060 18.3480 4.6790 C.ar 1 G37 0.0783
|
| 43 |
+
31 C31 19.2170 17.3720 4.3960 C.ar 1 G37 -0.0422
|
| 44 |
+
32 C32 19.0120 16.5990 3.2730 C.ar 1 G37 -0.0766
|
| 45 |
+
33 C33 16.9870 19.7790 5.5020 C.2 1 G37 0.1435
|
| 46 |
+
34 C34 16.3360 20.7660 6.3940 C.3 1 G37 0.1126
|
| 47 |
+
35 C35 15.6440 23.9920 7.9000 C.ar 1 G37 -0.0603
|
| 48 |
+
36 C36 14.2620 23.9390 7.9320 C.ar 1 G37 -0.0408
|
| 49 |
+
37 C37 13.6800 23.0250 8.7780 C.ar 1 G37 -0.0603
|
| 50 |
+
38 C38 14.4340 22.1550 9.5490 C.ar 1 G37 -0.0686
|
| 51 |
+
39 C39 15.7990 22.1930 9.4810 C.ar 1 G37 -0.0687
|
| 52 |
+
40 C40 16.4060 23.1230 8.6650 C.ar 1 G37 -0.0686
|
| 53 |
+
41 C41 13.3420 24.7730 7.0300 C.3 1 G37 0.0065
|
| 54 |
+
42 C42 14.7620 21.7630 4.8710 C.2 1 G37 0.1811
|
| 55 |
+
43 N1 12.0070 24.5920 4.8720 N.am 1 G37 -0.2746
|
| 56 |
+
44 N2 8.4180 24.9160 4.5850 N.4 1 G37 0.2601
|
| 57 |
+
45 N3 6.7490 27.2600 4.7920 N.am 1 G37 -0.2585
|
| 58 |
+
46 N4 4.6600 26.3990 2.8020 N.am 1 G37 -0.2735
|
| 59 |
+
47 N5 16.3540 19.4290 4.3900 N.2 1 G37 -0.3164
|
| 60 |
+
48 N6 18.1690 19.1980 5.7280 N.pl3 1 G37 -0.2448
|
| 61 |
+
49 N7 15.8970 21.8260 5.5120 N.am 1 G37 -0.2667
|
| 62 |
+
50 O1 10.4360 23.3490 5.8760 O.2 1 G37 -0.3908
|
| 63 |
+
51 O2 8.6890 28.4490 4.9480 O.2 1 G37 -0.3939
|
| 64 |
+
52 O3 6.1610 26.8520 1.2570 O.2 1 G37 -0.3941
|
| 65 |
+
53 O4 14.4550 25.2470 4.0590 O.3 1 G37 -0.3870
|
| 66 |
+
54 O5 13.9050 20.9140 5.0660 O.2 1 G37 -0.3968
|
| 67 |
+
55 S1 8.1400 24.6880 2.0090 S.3 1 G37 -0.0893
|
| 68 |
+
56 H1 15.4878 23.0096 3.2998 H 1 G37 0.0529
|
| 69 |
+
57 H2 13.7050 22.7918 3.3304 H 1 G37 0.0529
|
| 70 |
+
58 H3 12.9404 23.0329 5.8812 H 1 G37 0.0606
|
| 71 |
+
59 H4 10.1360 25.8388 3.8826 H 1 G37 0.1113
|
| 72 |
+
60 H5 6.5275 24.5210 3.8222 H 1 G37 0.1025
|
| 73 |
+
61 H6 9.5085 22.1313 1.8419 H 1 G37 0.0246
|
| 74 |
+
62 H7 8.6438 22.3258 3.4042 H 1 G37 0.0246
|
| 75 |
+
63 H8 10.4331 22.1692 3.3815 H 1 G37 0.0246
|
| 76 |
+
64 H9 10.8829 25.5789 1.7650 H 1 G37 0.0246
|
| 77 |
+
65 H10 10.6445 24.0728 0.8157 H 1 G37 0.0246
|
| 78 |
+
66 H11 11.7685 24.0829 2.2168 H 1 G37 0.0246
|
| 79 |
+
67 H12 7.8722 27.1424 3.0618 H 1 G37 0.0868
|
| 80 |
+
68 H13 6.4407 27.6999 7.2157 H 1 G37 0.0659
|
| 81 |
+
69 H14 7.3167 29.2675 7.1727 H 1 G37 0.0659
|
| 82 |
+
70 H15 9.2937 29.4930 8.3962 H 1 G37 0.0561
|
| 83 |
+
71 H16 11.1994 28.5512 9.6052 H 1 G37 0.0600
|
| 84 |
+
72 H17 11.4983 26.1254 9.7558 H 1 G37 0.0561
|
| 85 |
+
73 H18 9.8543 24.6241 8.7162 H 1 G37 0.0600
|
| 86 |
+
74 H19 7.9096 25.5481 7.5137 H 1 G37 0.0561
|
| 87 |
+
75 H20 4.9766 24.9147 4.2411 H 1 G37 0.0683
|
| 88 |
+
76 H21 3.3845 24.8575 3.4112 H 1 G37 0.0683
|
| 89 |
+
77 H22 15.3312 24.1415 5.5439 H 1 G37 0.0643
|
| 90 |
+
78 H23 0.4977 27.4743 6.0731 H 1 G37 0.0599
|
| 91 |
+
79 H24 1.5857 26.4667 4.0901 H 1 G37 0.0557
|
| 92 |
+
80 H25 5.2087 26.0044 6.3558 H 1 G37 0.0557
|
| 93 |
+
81 H26 4.1634 27.1620 8.2680 H 1 G37 0.0599
|
| 94 |
+
82 H27 1.7918 27.8426 8.1535 H 1 G37 0.0559
|
| 95 |
+
83 H28 17.8890 16.1891 1.4882 H 1 G37 0.0516
|
| 96 |
+
84 H29 16.1747 17.9180 1.9545 H 1 G37 0.0535
|
| 97 |
+
85 H30 20.0769 17.2093 5.0357 H 1 G37 0.0541
|
| 98 |
+
86 H31 19.7084 15.7930 3.0716 H 1 G37 0.0528
|
| 99 |
+
87 H32 17.0520 21.1501 7.1354 H 1 G37 0.0793
|
| 100 |
+
88 H33 15.4783 20.3132 6.9129 H 1 G37 0.0793
|
| 101 |
+
89 H34 16.1371 24.7223 7.2687 H 1 G37 0.0557
|
| 102 |
+
90 H35 12.5988 22.9837 8.8439 H 1 G37 0.0557
|
| 103 |
+
91 H36 13.9425 21.4455 10.2049 H 1 G37 0.0599
|
| 104 |
+
92 H37 16.3966 21.4999 10.0620 H 1 G37 0.0559
|
| 105 |
+
93 H38 17.4879 23.1753 8.6211 H 1 G37 0.0599
|
| 106 |
+
94 H39 13.7874 25.7675 6.8795 H 1 G37 0.0449
|
| 107 |
+
95 H40 12.3604 24.8804 7.5147 H 1 G37 0.0449
|
| 108 |
+
96 H41 12.1819 25.2875 4.1751 H 1 G37 0.1859
|
| 109 |
+
97 H42 8.2030 24.0557 5.0643 H 1 G37 0.2050
|
| 110 |
+
98 H43 8.3871 25.6820 5.2394 H 1 G37 0.2050
|
| 111 |
+
99 H44 5.8402 27.1614 5.1975 H 1 G37 0.1886
|
| 112 |
+
100 H45 3.9669 26.8963 2.2802 H 1 G37 0.1878
|
| 113 |
+
101 H46 18.8197 19.3571 6.5104 H 1 G37 0.2323
|
| 114 |
+
102 H47 16.4798 22.6294 5.3903 H 1 G37 0.1888
|
| 115 |
+
103 H48 15.2623 25.2980 3.5608 H 1 G37 0.2101
|
| 116 |
+
@<TRIPOS>BOND
|
| 117 |
+
1 20 1 1
|
| 118 |
+
2 1 42 1
|
| 119 |
+
3 4 3 1
|
| 120 |
+
4 4 6 1
|
| 121 |
+
5 6 7 1
|
| 122 |
+
6 6 8 1
|
| 123 |
+
7 9 18 1
|
| 124 |
+
8 10 11 1
|
| 125 |
+
9 11 12 1
|
| 126 |
+
10 12 13 ar
|
| 127 |
+
11 12 17 ar
|
| 128 |
+
12 13 14 ar
|
| 129 |
+
13 14 15 ar
|
| 130 |
+
14 16 15 ar
|
| 131 |
+
15 17 16 ar
|
| 132 |
+
16 20 53 1
|
| 133 |
+
17 22 21 ar
|
| 134 |
+
18 21 26 ar
|
| 135 |
+
19 23 22 ar
|
| 136 |
+
20 23 24 ar
|
| 137 |
+
21 24 25 ar
|
| 138 |
+
22 25 26 ar
|
| 139 |
+
23 28 27 ar
|
| 140 |
+
24 27 32 ar
|
| 141 |
+
25 29 28 ar
|
| 142 |
+
26 29 30 ar
|
| 143 |
+
27 30 31 ar
|
| 144 |
+
28 31 32 ar
|
| 145 |
+
29 34 33 1
|
| 146 |
+
30 36 35 ar
|
| 147 |
+
31 35 40 ar
|
| 148 |
+
32 36 37 ar
|
| 149 |
+
33 41 36 1
|
| 150 |
+
34 37 38 ar
|
| 151 |
+
35 38 39 ar
|
| 152 |
+
36 40 39 ar
|
| 153 |
+
37 42 49 am
|
| 154 |
+
38 42 54 2
|
| 155 |
+
39 49 34 1
|
| 156 |
+
40 55 6 1
|
| 157 |
+
41 5 55 1
|
| 158 |
+
42 18 52 2
|
| 159 |
+
43 10 51 2
|
| 160 |
+
44 3 50 2
|
| 161 |
+
45 33 48 1
|
| 162 |
+
46 48 30 1
|
| 163 |
+
47 33 47 2
|
| 164 |
+
48 47 29 1
|
| 165 |
+
49 46 19 1
|
| 166 |
+
50 18 46 am
|
| 167 |
+
51 45 10 am
|
| 168 |
+
52 9 45 1
|
| 169 |
+
53 5 44 1
|
| 170 |
+
54 44 4 1
|
| 171 |
+
55 3 43 am
|
| 172 |
+
56 43 2 1
|
| 173 |
+
57 2 41 1
|
| 174 |
+
58 19 23 1
|
| 175 |
+
59 2 20 1
|
| 176 |
+
60 5 9 1
|
| 177 |
+
61 1 56 1
|
| 178 |
+
62 1 57 1
|
| 179 |
+
63 2 58 1
|
| 180 |
+
64 4 59 1
|
| 181 |
+
65 5 60 1
|
| 182 |
+
66 7 61 1
|
| 183 |
+
67 7 62 1
|
| 184 |
+
68 7 63 1
|
| 185 |
+
69 8 64 1
|
| 186 |
+
70 8 65 1
|
| 187 |
+
71 8 66 1
|
| 188 |
+
72 9 67 1
|
| 189 |
+
73 11 68 1
|
| 190 |
+
74 11 69 1
|
| 191 |
+
75 13 70 1
|
| 192 |
+
76 14 71 1
|
| 193 |
+
77 15 72 1
|
| 194 |
+
78 16 73 1
|
| 195 |
+
79 17 74 1
|
| 196 |
+
80 19 75 1
|
| 197 |
+
81 19 76 1
|
| 198 |
+
82 20 77 1
|
| 199 |
+
83 21 78 1
|
| 200 |
+
84 22 79 1
|
| 201 |
+
85 24 80 1
|
| 202 |
+
86 25 81 1
|
| 203 |
+
87 26 82 1
|
| 204 |
+
88 27 83 1
|
| 205 |
+
89 28 84 1
|
| 206 |
+
90 31 85 1
|
| 207 |
+
91 32 86 1
|
| 208 |
+
92 34 87 1
|
| 209 |
+
93 34 88 1
|
| 210 |
+
94 35 89 1
|
| 211 |
+
95 37 90 1
|
| 212 |
+
96 38 91 1
|
| 213 |
+
97 39 92 1
|
| 214 |
+
98 40 93 1
|
| 215 |
+
99 41 94 1
|
| 216 |
+
100 41 95 1
|
| 217 |
+
101 43 96 1
|
| 218 |
+
102 44 97 1
|
| 219 |
+
103 44 98 1
|
| 220 |
+
104 45 99 1
|
| 221 |
+
105 46 100 1
|
| 222 |
+
106 48 101 1
|
| 223 |
+
107 49 102 1
|
| 224 |
+
108 53 103 1
|
| 225 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 226 |
+
1 G37 1
|
| 227 |
+
|
1htg/1htg_ligand.sdf
ADDED
|
@@ -0,0 +1,215 @@
|
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|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1htg_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
102107 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.6060 22.9110 3.9500 C 0 0 0 0 0
|
| 6 |
+
13.1600 24.0890 5.6660 C 0 0 0 0 0
|
| 7 |
+
10.7590 24.1700 5.0360 C 0 0 0 0 0
|
| 8 |
+
9.7720 24.8180 4.0710 C 0 0 0 0 0
|
| 9 |
+
7.4120 25.1360 3.6000 C 0 0 0 0 0
|
| 10 |
+
9.6910 24.0870 2.7320 C 0 0 0 0 0
|
| 11 |
+
9.5600 22.5730 2.8480 C 0 0 0 0 0
|
| 12 |
+
10.8230 24.4820 1.8210 C 0 0 0 0 0
|
| 13 |
+
7.0150 26.5990 3.4860 C 0 0 0 0 0
|
| 14 |
+
7.6770 27.9900 5.4610 C 0 0 0 0 0
|
| 15 |
+
7.3930 28.1900 6.9650 C 0 0 0 0 0
|
| 16 |
+
8.4930 27.5990 7.8310 C 0 0 0 0 0
|
| 17 |
+
9.4140 28.4170 8.4500 C 0 0 0 0 0
|
| 18 |
+
10.4820 27.8890 9.1340 C 0 0 0 0 0
|
| 19 |
+
10.6470 26.5360 9.2250 C 0 0 0 0 0
|
| 20 |
+
9.7280 25.6980 8.6400 C 0 0 0 0 0
|
| 21 |
+
8.6420 26.2150 7.9540 C 0 0 0 0 0
|
| 22 |
+
5.9170 26.6260 2.4350 C 0 0 0 0 0
|
| 23 |
+
4.1350 25.5180 3.8700 C 0 0 0 0 0
|
| 24 |
+
14.4750 24.1100 4.8540 C 0 0 0 0 0
|
| 25 |
+
1.5390 27.1770 6.1210 C 0 0 0 0 0
|
| 26 |
+
2.1460 26.5960 5.0090 C 0 0 0 0 0
|
| 27 |
+
3.4800 26.1800 5.0810 C 0 0 0 0 0
|
| 28 |
+
4.1870 26.3580 6.2780 C 0 0 0 0 0
|
| 29 |
+
3.5910 26.9830 7.3650 C 0 0 0 0 0
|
| 30 |
+
2.2650 27.3780 7.2960 C 0 0 0 0 0
|
| 31 |
+
17.9590 16.7970 2.3830 C 0 0 0 0 0
|
| 32 |
+
17.0060 17.7600 2.6320 C 0 0 0 0 0
|
| 33 |
+
17.1510 18.5160 3.7780 C 0 0 0 0 0
|
| 34 |
+
18.3060 18.3480 4.6790 C 0 0 0 0 0
|
| 35 |
+
19.2170 17.3720 4.3960 C 0 0 0 0 0
|
| 36 |
+
19.0120 16.5990 3.2730 C 0 0 0 0 0
|
| 37 |
+
16.9870 19.7790 5.5020 C 0 0 0 0 0
|
| 38 |
+
16.3360 20.7660 6.3940 C 0 0 0 0 0
|
| 39 |
+
15.6440 23.9920 7.9000 C 0 0 0 0 0
|
| 40 |
+
14.2620 23.9390 7.9320 C 0 0 0 0 0
|
| 41 |
+
13.6800 23.0250 8.7780 C 0 0 0 0 0
|
| 42 |
+
14.4340 22.1550 9.5490 C 0 0 0 0 0
|
| 43 |
+
15.7990 22.1930 9.4810 C 0 0 0 0 0
|
| 44 |
+
16.4060 23.1230 8.6650 C 0 0 0 0 0
|
| 45 |
+
13.3420 24.7730 7.0300 C 0 0 0 0 0
|
| 46 |
+
14.7620 21.7630 4.8710 C 0 0 0 0 0
|
| 47 |
+
12.0070 24.5920 4.8720 N 0 0 0 0 0
|
| 48 |
+
8.4180 24.9160 4.5850 N 0 3 0 0 0
|
| 49 |
+
6.7490 27.2600 4.7920 N 0 0 0 0 0
|
| 50 |
+
4.6600 26.3990 2.8020 N 0 0 0 0 0
|
| 51 |
+
16.3540 19.4290 4.3900 N 0 0 0 0 0
|
| 52 |
+
18.1690 19.1980 5.7280 N 0 0 0 0 0
|
| 53 |
+
15.8970 21.8260 5.5120 N 0 0 0 0 0
|
| 54 |
+
10.4360 23.3490 5.8760 O 0 0 0 0 0
|
| 55 |
+
8.6890 28.4490 4.9480 O 0 0 0 0 0
|
| 56 |
+
6.1610 26.8520 1.2570 O 0 0 0 0 0
|
| 57 |
+
14.4550 25.2470 4.0590 O 0 0 0 0 0
|
| 58 |
+
13.9050 20.9140 5.0660 O 0 0 0 0 0
|
| 59 |
+
8.1400 24.6880 2.0090 S 0 0 0 0 0
|
| 60 |
+
15.4522 23.0048 3.2693 H 0 0 0 0 0
|
| 61 |
+
13.7397 22.7956 3.2986 H 0 0 0 0 0
|
| 62 |
+
12.9075 23.0524 5.8891 H 0 0 0 0 0
|
| 63 |
+
10.1781 25.8208 3.9385 H 0 0 0 0 0
|
| 64 |
+
6.5318 24.5547 3.8748 H 0 0 0 0 0
|
| 65 |
+
8.7124 22.3310 3.4892 H 0 0 0 0 0
|
| 66 |
+
9.4014 22.1464 1.8576 H 0 0 0 0 0
|
| 67 |
+
10.4728 22.1626 3.2799 H 0 0 0 0 0
|
| 68 |
+
10.6702 24.0347 0.8388 H 0 0 0 0 0
|
| 69 |
+
10.8502 25.5676 1.7270 H 0 0 0 0 0
|
| 70 |
+
11.7651 24.1286 2.2400 H 0 0 0 0 0
|
| 71 |
+
7.8324 27.2381 3.1520 H 0 0 0 0 0
|
| 72 |
+
6.4580 27.6848 7.2071 H 0 0 0 0 0
|
| 73 |
+
7.3385 29.2603 7.1638 H 0 0 0 0 0
|
| 74 |
+
9.2930 29.4989 8.3959 H 0 0 0 0 0
|
| 75 |
+
11.2033 28.5548 9.6078 H 0 0 0 0 0
|
| 76 |
+
11.5030 26.1232 9.7588 H 0 0 0 0 0
|
| 77 |
+
9.8550 24.6181 8.7167 H 0 0 0 0 0
|
| 78 |
+
7.9055 25.5444 7.5112 H 0 0 0 0 0
|
| 79 |
+
5.0025 24.9873 4.2622 H 0 0 0 0 0
|
| 80 |
+
3.3483 24.9278 3.4000 H 0 0 0 0 0
|
| 81 |
+
15.3130 24.0988 5.5510 H 0 0 0 0 0
|
| 82 |
+
0.4919 27.4760 6.0728 H 0 0 0 0 0
|
| 83 |
+
1.5826 26.4659 4.0850 H 0 0 0 0 0
|
| 84 |
+
5.2144 26.0024 6.3562 H 0 0 0 0 0
|
| 85 |
+
4.1666 27.1630 8.2730 H 0 0 0 0 0
|
| 86 |
+
1.7892 27.8452 8.1582 H 0 0 0 0 0
|
| 87 |
+
17.8886 16.1857 1.4833 H 0 0 0 0 0
|
| 88 |
+
16.1701 17.9189 1.9508 H 0 0 0 0 0
|
| 89 |
+
20.0816 17.2084 5.0392 H 0 0 0 0 0
|
| 90 |
+
19.7122 15.7886 3.0705 H 0 0 0 0 0
|
| 91 |
+
17.0181 21.1322 7.1613 H 0 0 0 0 0
|
| 92 |
+
15.5055 20.3278 6.9475 H 0 0 0 0 0
|
| 93 |
+
16.1399 24.7264 7.2652 H 0 0 0 0 0
|
| 94 |
+
12.5928 22.9835 8.8443 H 0 0 0 0 0
|
| 95 |
+
13.9398 21.4416 10.2085 H 0 0 0 0 0
|
| 96 |
+
16.3999 21.4961 10.0652 H 0 0 0 0 0
|
| 97 |
+
17.4938 23.1756 8.6209 H 0 0 0 0 0
|
| 98 |
+
13.7915 25.7541 6.8767 H 0 0 0 0 0
|
| 99 |
+
12.3682 24.8694 7.5102 H 0 0 0 0 0
|
| 100 |
+
12.1854 25.3014 4.1612 H 0 0 0 0 0
|
| 101 |
+
8.2060 24.0213 5.0265 H 0 0 0 0 0
|
| 102 |
+
8.3986 25.7221 5.2097 H 0 0 0 0 0
|
| 103 |
+
5.8221 27.1594 5.2056 H 0 0 0 0 0
|
| 104 |
+
3.9530 26.9062 2.2697 H 0 0 0 0 0
|
| 105 |
+
16.4915 22.6455 5.3878 H 0 0 0 0 0
|
| 106 |
+
15.2620 25.2880 3.5407 H 0 0 0 0 0
|
| 107 |
+
20 1 1 0 0 0
|
| 108 |
+
1 42 1 0 0 0
|
| 109 |
+
4 3 1 0 0 0
|
| 110 |
+
4 6 1 0 0 0
|
| 111 |
+
6 7 1 0 0 0
|
| 112 |
+
6 8 1 0 0 0
|
| 113 |
+
9 18 1 0 0 0
|
| 114 |
+
10 11 1 0 0 0
|
| 115 |
+
11 12 1 0 0 0
|
| 116 |
+
12 13 4 0 0 0
|
| 117 |
+
12 17 4 0 0 0
|
| 118 |
+
13 14 4 0 0 0
|
| 119 |
+
14 15 4 0 0 0
|
| 120 |
+
16 15 4 0 0 0
|
| 121 |
+
17 16 4 0 0 0
|
| 122 |
+
20 53 1 0 0 0
|
| 123 |
+
22 21 4 0 0 0
|
| 124 |
+
21 26 4 0 0 0
|
| 125 |
+
23 22 4 0 0 0
|
| 126 |
+
23 24 4 0 0 0
|
| 127 |
+
24 25 4 0 0 0
|
| 128 |
+
25 26 4 0 0 0
|
| 129 |
+
28 27 4 0 0 0
|
| 130 |
+
27 32 4 0 0 0
|
| 131 |
+
29 28 4 0 0 0
|
| 132 |
+
29 30 4 0 0 0
|
| 133 |
+
30 31 4 0 0 0
|
| 134 |
+
31 32 4 0 0 0
|
| 135 |
+
34 33 1 0 0 0
|
| 136 |
+
36 35 4 0 0 0
|
| 137 |
+
35 40 4 0 0 0
|
| 138 |
+
36 37 4 0 0 0
|
| 139 |
+
41 36 1 0 0 0
|
| 140 |
+
37 38 4 0 0 0
|
| 141 |
+
38 39 4 0 0 0
|
| 142 |
+
40 39 4 0 0 0
|
| 143 |
+
42 49 1 0 0 0
|
| 144 |
+
42 54 2 0 0 0
|
| 145 |
+
49 34 1 0 0 0
|
| 146 |
+
55 6 1 0 0 0
|
| 147 |
+
5 55 1 0 0 0
|
| 148 |
+
18 52 2 0 0 0
|
| 149 |
+
10 51 2 0 0 0
|
| 150 |
+
3 50 2 0 0 0
|
| 151 |
+
33 48 4 0 0 0
|
| 152 |
+
48 30 4 0 0 0
|
| 153 |
+
33 47 4 0 0 0
|
| 154 |
+
47 29 4 0 0 0
|
| 155 |
+
46 19 1 0 0 0
|
| 156 |
+
18 46 1 0 0 0
|
| 157 |
+
45 10 1 0 0 0
|
| 158 |
+
9 45 1 0 0 0
|
| 159 |
+
5 44 1 0 0 0
|
| 160 |
+
44 4 1 0 0 0
|
| 161 |
+
3 43 1 0 0 0
|
| 162 |
+
43 2 1 0 0 0
|
| 163 |
+
2 41 1 0 0 0
|
| 164 |
+
19 23 1 0 0 0
|
| 165 |
+
2 20 1 0 0 0
|
| 166 |
+
5 9 1 0 0 0
|
| 167 |
+
1 56 1 0 0 0
|
| 168 |
+
1 57 1 0 0 0
|
| 169 |
+
2 58 1 0 0 0
|
| 170 |
+
4 59 1 0 0 0
|
| 171 |
+
5 60 1 0 0 0
|
| 172 |
+
7 61 1 0 0 0
|
| 173 |
+
7 62 1 0 0 0
|
| 174 |
+
7 63 1 0 0 0
|
| 175 |
+
8 64 1 0 0 0
|
| 176 |
+
8 65 1 0 0 0
|
| 177 |
+
8 66 1 0 0 0
|
| 178 |
+
9 67 1 0 0 0
|
| 179 |
+
11 68 1 0 0 0
|
| 180 |
+
11 69 1 0 0 0
|
| 181 |
+
13 70 1 0 0 0
|
| 182 |
+
14 71 1 0 0 0
|
| 183 |
+
15 72 1 0 0 0
|
| 184 |
+
16 73 1 0 0 0
|
| 185 |
+
17 74 1 0 0 0
|
| 186 |
+
19 75 1 0 0 0
|
| 187 |
+
19 76 1 0 0 0
|
| 188 |
+
20 77 1 0 0 0
|
| 189 |
+
21 78 1 0 0 0
|
| 190 |
+
22 79 1 0 0 0
|
| 191 |
+
24 80 1 0 0 0
|
| 192 |
+
25 81 1 0 0 0
|
| 193 |
+
26 82 1 0 0 0
|
| 194 |
+
27 83 1 0 0 0
|
| 195 |
+
28 84 1 0 0 0
|
| 196 |
+
31 85 1 0 0 0
|
| 197 |
+
32 86 1 0 0 0
|
| 198 |
+
34 87 1 0 0 0
|
| 199 |
+
34 88 1 0 0 0
|
| 200 |
+
35 89 1 0 0 0
|
| 201 |
+
37 90 1 0 0 0
|
| 202 |
+
38 91 1 0 0 0
|
| 203 |
+
39 92 1 0 0 0
|
| 204 |
+
40 93 1 0 0 0
|
| 205 |
+
41 94 1 0 0 0
|
| 206 |
+
41 95 1 0 0 0
|
| 207 |
+
43 96 1 0 0 0
|
| 208 |
+
44 97 1 0 0 0
|
| 209 |
+
44 98 1 0 0 0
|
| 210 |
+
45 99 1 0 0 0
|
| 211 |
+
46100 1 0 0 0
|
| 212 |
+
49101 1 0 0 0
|
| 213 |
+
53102 1 0 0 0
|
| 214 |
+
M END
|
| 215 |
+
$$$$
|
1htg/1htg_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1htg/1htg_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hvy/1hvy_ligand.mol2
ADDED
|
@@ -0,0 +1,122 @@
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hvy_ligand
|
| 7 |
+
52 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -0.3080 6.6200 19.3640 N.2 1 D16 -0.3127
|
| 14 |
+
2 C2 -1.6030 6.6600 18.9260 C.2 1 D16 0.1373
|
| 15 |
+
3 CM2 -2.6410 5.8470 19.5660 C.3 1 D16 0.0259
|
| 16 |
+
4 N3 -1.9470 7.4590 17.8800 N.am 1 D16 -0.1956
|
| 17 |
+
5 C4 -1.0230 8.2410 17.2540 C.2 1 D16 0.2337
|
| 18 |
+
6 O4 -1.4230 9.0040 16.1900 O.2 1 D16 -0.3861
|
| 19 |
+
7 C4A 0.3250 8.2490 17.6810 C.ar 1 D16 0.0536
|
| 20 |
+
8 C5 1.3180 9.0650 17.0900 C.ar 1 D16 -0.0465
|
| 21 |
+
9 C6 2.6760 9.0370 17.5790 C.ar 1 D16 -0.0230
|
| 22 |
+
10 C7 3.0090 8.1690 18.6550 C.ar 1 D16 -0.0617
|
| 23 |
+
11 C8 2.0100 7.3490 19.2550 C.ar 1 D16 -0.0591
|
| 24 |
+
12 C8A 0.6580 7.3820 18.7820 C.ar 1 D16 0.0063
|
| 25 |
+
13 C9 3.7660 9.9050 17.0090 C.3 1 D16 0.0634
|
| 26 |
+
14 N10 3.3900 10.8370 15.9090 N.pl3 1 D16 -0.2814
|
| 27 |
+
15 C11 1.0690 13.7040 17.0850 C.2 1 D16 0.0792
|
| 28 |
+
16 S13 1.8900 12.3420 17.6620 S.3 1 D16 -0.0060
|
| 29 |
+
17 C14 2.5740 11.9240 16.1210 C.2 1 D16 0.1123
|
| 30 |
+
18 C15 2.1710 12.8340 15.1590 C.2 1 D16 -0.0532
|
| 31 |
+
19 C16 1.2730 13.8930 15.7400 C.2 1 D16 -0.0778
|
| 32 |
+
20 C 0.2530 14.5550 17.9120 C.2 1 D16 0.1901
|
| 33 |
+
21 O 0.1360 14.2850 19.1140 O.2 1 D16 -0.4033
|
| 34 |
+
22 N -0.3490 15.6000 17.3470 N.am 1 D16 -0.2761
|
| 35 |
+
23 CA -1.2180 16.5590 18.0520 C.3 1 D16 0.0943
|
| 36 |
+
24 CB -0.5640 17.8810 18.3990 C.3 1 D16 -0.0066
|
| 37 |
+
25 CG -0.6590 18.4840 19.7620 C.3 1 D16 0.0038
|
| 38 |
+
26 CD 0.4540 19.5100 19.8900 C.2 1 D16 0.0350
|
| 39 |
+
27 OE1 1.4720 19.2220 20.5240 O.co2 1 D16 -0.5690
|
| 40 |
+
28 OE2 0.3280 20.6200 19.3580 O.co2 1 D16 -0.5690
|
| 41 |
+
29 CT -2.3990 16.8470 17.1360 C.2 1 D16 0.0600
|
| 42 |
+
30 O1 -2.2490 16.7750 15.8980 O.co2 1 D16 -0.5666
|
| 43 |
+
31 O2 -3.4760 17.1360 17.6490 O.co2 1 D16 -0.5666
|
| 44 |
+
32 CP1 3.9310 10.5450 14.5740 C.3 1 D16 0.0236
|
| 45 |
+
33 H1 -2.1967 5.2651 20.3870 H 1 D16 0.0525
|
| 46 |
+
34 H2 -3.0783 5.1612 18.8254 H 1 D16 0.0525
|
| 47 |
+
35 H3 -3.4270 6.5044 19.9660 H 1 D16 0.0525
|
| 48 |
+
36 H4 -2.8958 7.4727 17.5645 H 1 D16 0.2524
|
| 49 |
+
37 H5 1.0572 9.7163 16.2636 H 1 D16 0.0581
|
| 50 |
+
38 H6 4.0287 8.1309 19.0209 H 1 D16 0.0576
|
| 51 |
+
39 H7 2.2754 6.6941 20.0770 H 1 D16 0.0542
|
| 52 |
+
40 H8 4.5520 9.2388 16.6238 H 1 D16 0.0677
|
| 53 |
+
41 H9 4.1705 10.5116 17.8326 H 1 D16 0.0677
|
| 54 |
+
42 H10 2.4669 12.7893 14.1119 H 1 D16 0.0234
|
| 55 |
+
43 H11 0.8383 14.7090 15.1645 H 1 D16 0.0466
|
| 56 |
+
44 H12 -0.1999 15.7451 16.3689 H 1 D16 0.1851
|
| 57 |
+
45 H13 -1.5704 16.0919 18.9835 H 1 D16 0.0725
|
| 58 |
+
46 H14 -0.9858 18.6232 17.7053 H 1 D16 0.0323
|
| 59 |
+
47 H15 0.5093 17.7554 18.1935 H 1 D16 0.0323
|
| 60 |
+
48 H16 -0.5384 17.7027 20.5269 H 1 D16 0.0432
|
| 61 |
+
49 H17 -1.6361 18.9732 19.8883 H 1 D16 0.0432
|
| 62 |
+
50 H18 3.5781 11.3048 13.8612 H 1 D16 0.0494
|
| 63 |
+
51 H19 3.5895 9.5510 14.2493 H 1 D16 0.0494
|
| 64 |
+
52 H20 5.0302 10.5607 14.6123 H 1 D16 0.0494
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 2
|
| 67 |
+
2 12 1 1
|
| 68 |
+
3 2 3 1
|
| 69 |
+
4 4 2 am
|
| 70 |
+
5 5 4 am
|
| 71 |
+
6 5 6 2
|
| 72 |
+
7 7 5 1
|
| 73 |
+
8 8 7 ar
|
| 74 |
+
9 7 12 ar
|
| 75 |
+
10 9 8 ar
|
| 76 |
+
11 9 10 ar
|
| 77 |
+
12 13 9 1
|
| 78 |
+
13 10 11 ar
|
| 79 |
+
14 11 12 ar
|
| 80 |
+
15 14 13 1
|
| 81 |
+
16 17 14 1
|
| 82 |
+
17 14 32 1
|
| 83 |
+
18 16 15 1
|
| 84 |
+
19 15 19 2
|
| 85 |
+
20 15 20 1
|
| 86 |
+
21 16 17 1
|
| 87 |
+
22 17 18 2
|
| 88 |
+
23 18 19 1
|
| 89 |
+
24 20 21 2
|
| 90 |
+
25 20 22 am
|
| 91 |
+
26 22 23 1
|
| 92 |
+
27 23 24 1
|
| 93 |
+
28 23 29 1
|
| 94 |
+
29 24 25 1
|
| 95 |
+
30 25 26 1
|
| 96 |
+
31 26 27 ar
|
| 97 |
+
32 26 28 ar
|
| 98 |
+
33 29 30 ar
|
| 99 |
+
34 29 31 ar
|
| 100 |
+
35 3 33 1
|
| 101 |
+
36 3 34 1
|
| 102 |
+
37 3 35 1
|
| 103 |
+
38 4 36 1
|
| 104 |
+
39 8 37 1
|
| 105 |
+
40 10 38 1
|
| 106 |
+
41 11 39 1
|
| 107 |
+
42 13 40 1
|
| 108 |
+
43 13 41 1
|
| 109 |
+
44 18 42 1
|
| 110 |
+
45 19 43 1
|
| 111 |
+
46 22 44 1
|
| 112 |
+
47 23 45 1
|
| 113 |
+
48 24 46 1
|
| 114 |
+
49 24 47 1
|
| 115 |
+
50 25 48 1
|
| 116 |
+
51 25 49 1
|
| 117 |
+
52 32 50 1
|
| 118 |
+
53 32 51 1
|
| 119 |
+
54 32 52 1
|
| 120 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 121 |
+
1 D16 1
|
| 122 |
+
|
1hvy/1hvy_ligand.sdf
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hvy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.3080 6.6200 19.3640 N 0 0 0 0 0
|
| 6 |
+
-1.6030 6.6600 18.9260 C 0 0 0 0 0
|
| 7 |
+
-2.6410 5.8470 19.5660 C 0 0 0 0 0
|
| 8 |
+
-1.9470 7.4590 17.8800 N 0 0 0 0 0
|
| 9 |
+
-1.0230 8.2410 17.2540 C 0 0 0 0 0
|
| 10 |
+
-1.4230 9.0040 16.1900 O 0 0 0 0 0
|
| 11 |
+
0.3250 8.2490 17.6810 C 0 0 0 0 0
|
| 12 |
+
1.3180 9.0650 17.0900 C 0 0 0 0 0
|
| 13 |
+
2.6760 9.0370 17.5790 C 0 0 0 0 0
|
| 14 |
+
3.0090 8.1690 18.6550 C 0 0 0 0 0
|
| 15 |
+
2.0100 7.3490 19.2550 C 0 0 0 0 0
|
| 16 |
+
0.6580 7.3820 18.7820 C 0 0 0 0 0
|
| 17 |
+
3.7660 9.9050 17.0090 C 0 0 0 0 0
|
| 18 |
+
3.3900 10.8370 15.9090 N 0 0 0 0 0
|
| 19 |
+
1.0690 13.7040 17.0850 C 0 0 0 0 0
|
| 20 |
+
1.8900 12.3420 17.6620 S 0 0 0 0 0
|
| 21 |
+
2.5740 11.9240 16.1210 C 0 0 0 0 0
|
| 22 |
+
2.1710 12.8340 15.1590 C 0 0 0 0 0
|
| 23 |
+
1.2730 13.8930 15.7400 C 0 0 0 0 0
|
| 24 |
+
0.2530 14.5550 17.9120 C 0 0 0 0 0
|
| 25 |
+
0.1360 14.2850 19.1140 O 0 0 0 0 0
|
| 26 |
+
-0.3490 15.6000 17.3470 N 0 0 0 0 0
|
| 27 |
+
-1.2180 16.5590 18.0520 C 0 0 0 0 0
|
| 28 |
+
-0.5640 17.8810 18.3990 C 0 0 0 0 0
|
| 29 |
+
-0.6590 18.4840 19.7620 C 0 0 0 0 0
|
| 30 |
+
0.4540 19.5100 19.8900 C 0 0 0 0 0
|
| 31 |
+
1.4720 19.2220 20.5240 O 0 0 0 0 0
|
| 32 |
+
0.3280 20.6200 19.3580 O 0 0 0 0 0
|
| 33 |
+
-2.3990 16.8470 17.1360 C 0 0 0 0 0
|
| 34 |
+
-2.2490 16.7750 15.8980 O 0 0 0 0 0
|
| 35 |
+
-3.4760 17.1360 17.6490 O 0 0 0 0 0
|
| 36 |
+
3.9310 10.5450 14.5740 C 0 0 0 0 0
|
| 37 |
+
-2.3770 4.7926 19.4839 H 0 0 0 0 0
|
| 38 |
+
-2.7194 6.1224 20.6177 H 0 0 0 0 0
|
| 39 |
+
-3.5958 6.0235 19.0707 H 0 0 0 0 0
|
| 40 |
+
-2.9148 7.4730 17.5582 H 0 0 0 0 0
|
| 41 |
+
1.0558 9.7199 16.2591 H 0 0 0 0 0
|
| 42 |
+
4.0343 8.1307 19.0229 H 0 0 0 0 0
|
| 43 |
+
2.2769 6.6905 20.0816 H 0 0 0 0 0
|
| 44 |
+
4.4957 9.2190 16.5789 H 0 0 0 0 0
|
| 45 |
+
4.1005 10.5376 17.8312 H 0 0 0 0 0
|
| 46 |
+
2.4672 12.7892 14.1110 H 0 0 0 0 0
|
| 47 |
+
0.8379 14.7097 15.1640 H 0 0 0 0 0
|
| 48 |
+
-0.1969 15.7480 16.3493 H 0 0 0 0 0
|
| 49 |
+
-1.4919 16.1003 19.0021 H 0 0 0 0 0
|
| 50 |
+
-1.0886 18.5976 17.7670 H 0 0 0 0 0
|
| 51 |
+
0.5004 17.6753 18.2858 H 0 0 0 0 0
|
| 52 |
+
-0.5553 17.7137 20.5262 H 0 0 0 0 0
|
| 53 |
+
-1.6306 18.9582 19.9007 H 0 0 0 0 0
|
| 54 |
+
-0.5207 20.6652 18.9117 H 0 0 0 0 0
|
| 55 |
+
-1.3401 16.5375 15.7002 H 0 0 0 0 0
|
| 56 |
+
5.0202 10.5608 14.6133 H 0 0 0 0 0
|
| 57 |
+
3.5920 9.5599 14.2535 H 0 0 0 0 0
|
| 58 |
+
3.5807 11.2985 13.8686 H 0 0 0 0 0
|
| 59 |
+
1 2 2 0 0 0
|
| 60 |
+
12 1 1 0 0 0
|
| 61 |
+
2 3 1 0 0 0
|
| 62 |
+
4 2 1 0 0 0
|
| 63 |
+
5 4 1 0 0 0
|
| 64 |
+
5 6 2 0 0 0
|
| 65 |
+
7 5 1 0 0 0
|
| 66 |
+
8 7 4 0 0 0
|
| 67 |
+
7 12 4 0 0 0
|
| 68 |
+
9 8 4 0 0 0
|
| 69 |
+
9 10 4 0 0 0
|
| 70 |
+
13 9 1 0 0 0
|
| 71 |
+
10 11 4 0 0 0
|
| 72 |
+
11 12 4 0 0 0
|
| 73 |
+
14 13 1 0 0 0
|
| 74 |
+
17 14 1 0 0 0
|
| 75 |
+
14 32 1 0 0 0
|
| 76 |
+
16 15 4 0 0 0
|
| 77 |
+
15 19 4 0 0 0
|
| 78 |
+
15 20 1 0 0 0
|
| 79 |
+
16 17 4 0 0 0
|
| 80 |
+
17 18 4 0 0 0
|
| 81 |
+
18 19 4 0 0 0
|
| 82 |
+
20 21 2 0 0 0
|
| 83 |
+
20 22 1 0 0 0
|
| 84 |
+
22 23 1 0 0 0
|
| 85 |
+
23 24 1 0 0 0
|
| 86 |
+
23 29 1 0 0 0
|
| 87 |
+
24 25 1 0 0 0
|
| 88 |
+
25 26 1 0 0 0
|
| 89 |
+
26 27 2 0 0 0
|
| 90 |
+
26 28 1 0 0 0
|
| 91 |
+
29 30 1 0 0 0
|
| 92 |
+
29 31 2 0 0 0
|
| 93 |
+
3 33 1 0 0 0
|
| 94 |
+
3 34 1 0 0 0
|
| 95 |
+
3 35 1 0 0 0
|
| 96 |
+
4 36 1 0 0 0
|
| 97 |
+
8 37 1 0 0 0
|
| 98 |
+
10 38 1 0 0 0
|
| 99 |
+
11 39 1 0 0 0
|
| 100 |
+
13 40 1 0 0 0
|
| 101 |
+
13 41 1 0 0 0
|
| 102 |
+
18 42 1 0 0 0
|
| 103 |
+
19 43 1 0 0 0
|
| 104 |
+
22 44 1 0 0 0
|
| 105 |
+
23 45 1 0 0 0
|
| 106 |
+
24 46 1 0 0 0
|
| 107 |
+
24 47 1 0 0 0
|
| 108 |
+
25 48 1 0 0 0
|
| 109 |
+
25 49 1 0 0 0
|
| 110 |
+
28 50 1 0 0 0
|
| 111 |
+
30 51 1 0 0 0
|
| 112 |
+
32 52 1 0 0 0
|
| 113 |
+
32 53 1 0 0 0
|
| 114 |
+
32 54 1 0 0 0
|
| 115 |
+
M END
|
| 116 |
+
$$$$
|
1hvy/1hvy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hvy/1hvy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hwr/1hwr_ligand.mol2
ADDED
|
@@ -0,0 +1,138 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1hwr_ligand
|
| 7 |
+
60 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 -8.0280 14.2810 27.7780 O.2 1 216 -0.4001
|
| 14 |
+
2 O4 -10.1210 19.3420 26.7660 O.3 1 216 -0.3867
|
| 15 |
+
3 O5 -11.7890 18.3830 28.8790 O.3 1 216 -0.3867
|
| 16 |
+
4 N2 -8.6520 16.0650 26.7760 N.am 1 216 -0.2395
|
| 17 |
+
5 N7 -9.4270 15.5680 28.9380 N.am 1 216 -0.2395
|
| 18 |
+
6 C1 -8.7000 15.2840 27.8370 C.2 1 216 0.2677
|
| 19 |
+
7 C3 -8.8280 17.5220 26.8240 C.3 1 216 0.0857
|
| 20 |
+
8 C4 -10.2040 18.0170 27.1390 C.3 1 216 0.1081
|
| 21 |
+
9 C5 -10.5430 17.8310 28.5730 C.3 1 216 0.1081
|
| 22 |
+
10 C6 -10.6770 16.3590 28.9200 C.3 1 216 0.0857
|
| 23 |
+
11 C21 -8.2430 15.4760 25.4990 C.3 1 216 0.0628
|
| 24 |
+
12 C22 -9.1850 15.8620 24.3840 C.2 1 216 -0.0673
|
| 25 |
+
13 C23 -8.7490 16.3800 23.2310 C.2 1 216 -0.1156
|
| 26 |
+
14 C31 -7.6840 18.1830 27.6090 C.3 1 216 0.0067
|
| 27 |
+
15 C32 -6.3600 17.9800 26.9280 C.ar 1 216 -0.0408
|
| 28 |
+
16 C33 -5.5520 16.8720 27.2700 C.ar 1 216 -0.0603
|
| 29 |
+
17 C34 -4.3000 16.6710 26.6470 C.ar 1 216 -0.0686
|
| 30 |
+
18 C35 -3.8480 17.5700 25.6680 C.ar 1 216 -0.0687
|
| 31 |
+
19 C36 -4.6680 18.6860 25.3170 C.ar 1 216 -0.0686
|
| 32 |
+
20 C37 -5.9270 18.8980 25.9450 C.ar 1 216 -0.0603
|
| 33 |
+
21 C61 -11.7870 15.5540 28.1750 C.3 1 216 0.0067
|
| 34 |
+
22 C62 -12.3910 14.3920 28.9530 C.ar 1 216 -0.0408
|
| 35 |
+
23 C63 -13.2790 14.6880 30.0160 C.ar 1 216 -0.0603
|
| 36 |
+
24 C64 -13.9120 13.6630 30.7380 C.ar 1 216 -0.0686
|
| 37 |
+
25 C65 -13.6380 12.3260 30.3710 C.ar 1 216 -0.0687
|
| 38 |
+
26 C66 -12.7500 12.0180 29.3060 C.ar 1 216 -0.0686
|
| 39 |
+
27 C67 -12.1100 13.0510 28.5850 C.ar 1 216 -0.0603
|
| 40 |
+
28 C71 -9.1190 15.0180 30.2720 C.3 1 216 0.0628
|
| 41 |
+
29 C72 -9.0070 16.0630 31.3700 C.2 1 216 -0.0673
|
| 42 |
+
30 C73 -9.4480 15.8760 32.6200 C.2 1 216 -0.1156
|
| 43 |
+
31 H1 -10.9569 19.7663 26.9205 H 1 216 0.2100
|
| 44 |
+
32 H2 -11.7785 19.3128 28.6848 H 1 216 0.2100
|
| 45 |
+
33 H3 -8.6723 17.8488 25.7853 H 1 216 0.0607
|
| 46 |
+
34 H4 -10.9559 17.4926 26.5311 H 1 216 0.0645
|
| 47 |
+
35 H5 -9.7594 18.2974 29.1882 H 1 216 0.0645
|
| 48 |
+
36 H6 -11.0078 16.3786 29.9689 H 1 216 0.0607
|
| 49 |
+
37 H7 -8.2353 14.3804 25.5970 H 1 216 0.0700
|
| 50 |
+
38 H8 -7.2313 15.8291 25.2503 H 1 216 0.0700
|
| 51 |
+
39 H9 -10.2548 15.7136 24.5234 H 1 216 0.0692
|
| 52 |
+
40 H10 -9.4600 16.6460 22.4502 H 1 216 0.0290
|
| 53 |
+
41 H11 -7.6829 16.5359 23.0727 H 1 216 0.0290
|
| 54 |
+
42 H12 -7.6395 17.7418 28.6156 H 1 216 0.0449
|
| 55 |
+
43 H13 -7.8826 19.2619 27.6899 H 1 216 0.0449
|
| 56 |
+
44 H14 -5.8969 16.1683 28.0189 H 1 216 0.0557
|
| 57 |
+
45 H15 -3.6873 15.8212 26.9254 H 1 216 0.0599
|
| 58 |
+
46 H16 -2.8894 17.4194 25.1848 H 1 216 0.0559
|
| 59 |
+
47 H17 -4.3255 19.3824 24.5601 H 1 216 0.0599
|
| 60 |
+
48 H18 -6.5427 19.7481 25.6743 H 1 216 0.0557
|
| 61 |
+
49 H19 -11.3496 15.1508 27.2497 H 1 216 0.0449
|
| 62 |
+
50 H20 -12.5995 16.2513 27.9230 H 1 216 0.0449
|
| 63 |
+
51 H21 -13.4732 15.7222 30.2765 H 1 216 0.0557
|
| 64 |
+
52 H22 -14.5904 13.8906 31.5523 H 1 216 0.0599
|
| 65 |
+
53 H23 -14.1157 11.5184 30.9138 H 1 216 0.0559
|
| 66 |
+
54 H24 -12.5620 10.9830 29.0445 H 1 216 0.0599
|
| 67 |
+
55 H25 -11.4252 12.8257 27.7754 H 1 216 0.0557
|
| 68 |
+
56 H26 -8.1616 14.4799 30.2099 H 1 216 0.0700
|
| 69 |
+
57 H27 -9.9182 14.3140 30.5471 H 1 216 0.0700
|
| 70 |
+
58 H28 -8.5420 17.0171 31.1262 H 1 216 0.0692
|
| 71 |
+
59 H29 -9.3370 16.6667 33.3606 H 1 216 0.0290
|
| 72 |
+
60 H30 -9.9178 14.9332 32.8963 H 1 216 0.0290
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 6 2
|
| 75 |
+
2 6 4 am
|
| 76 |
+
3 6 5 am
|
| 77 |
+
4 5 10 1
|
| 78 |
+
5 5 28 1
|
| 79 |
+
6 28 29 1
|
| 80 |
+
7 29 30 2
|
| 81 |
+
8 10 21 1
|
| 82 |
+
9 10 9 1
|
| 83 |
+
10 9 3 1
|
| 84 |
+
11 9 8 1
|
| 85 |
+
12 8 2 1
|
| 86 |
+
13 8 7 1
|
| 87 |
+
14 7 4 1
|
| 88 |
+
15 7 14 1
|
| 89 |
+
16 14 15 1
|
| 90 |
+
17 15 20 ar
|
| 91 |
+
18 15 16 ar
|
| 92 |
+
19 16 17 ar
|
| 93 |
+
20 17 18 ar
|
| 94 |
+
21 18 19 ar
|
| 95 |
+
22 19 20 ar
|
| 96 |
+
23 4 11 1
|
| 97 |
+
24 11 12 1
|
| 98 |
+
25 12 13 2
|
| 99 |
+
26 21 22 1
|
| 100 |
+
27 22 27 ar
|
| 101 |
+
28 22 23 ar
|
| 102 |
+
29 23 24 ar
|
| 103 |
+
30 24 25 ar
|
| 104 |
+
31 25 26 ar
|
| 105 |
+
32 26 27 ar
|
| 106 |
+
33 2 31 1
|
| 107 |
+
34 3 32 1
|
| 108 |
+
35 7 33 1
|
| 109 |
+
36 8 34 1
|
| 110 |
+
37 9 35 1
|
| 111 |
+
38 10 36 1
|
| 112 |
+
39 11 37 1
|
| 113 |
+
40 11 38 1
|
| 114 |
+
41 12 39 1
|
| 115 |
+
42 13 40 1
|
| 116 |
+
43 13 41 1
|
| 117 |
+
44 14 42 1
|
| 118 |
+
45 14 43 1
|
| 119 |
+
46 16 44 1
|
| 120 |
+
47 17 45 1
|
| 121 |
+
48 18 46 1
|
| 122 |
+
49 19 47 1
|
| 123 |
+
50 20 48 1
|
| 124 |
+
51 21 49 1
|
| 125 |
+
52 21 50 1
|
| 126 |
+
53 23 51 1
|
| 127 |
+
54 24 52 1
|
| 128 |
+
55 25 53 1
|
| 129 |
+
56 26 54 1
|
| 130 |
+
57 27 55 1
|
| 131 |
+
58 28 56 1
|
| 132 |
+
59 28 57 1
|
| 133 |
+
60 29 58 1
|
| 134 |
+
61 30 59 1
|
| 135 |
+
62 30 60 1
|
| 136 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 137 |
+
1 216 1
|
| 138 |
+
|
1hwr/1hwr_ligand.sdf
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1hwr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
60 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.0280 14.2810 27.7780 O 0 0 0 0 0
|
| 6 |
+
-10.1210 19.3420 26.7660 O 0 0 0 0 0
|
| 7 |
+
-11.7890 18.3830 28.8790 O 0 0 0 0 0
|
| 8 |
+
-8.6520 16.0650 26.7760 N 0 0 0 0 0
|
| 9 |
+
-9.4270 15.5680 28.9380 N 0 0 0 0 0
|
| 10 |
+
-8.7000 15.2840 27.8370 C 0 0 0 0 0
|
| 11 |
+
-8.8280 17.5220 26.8240 C 0 0 0 0 0
|
| 12 |
+
-10.2040 18.0170 27.1390 C 0 0 0 0 0
|
| 13 |
+
-10.5430 17.8310 28.5730 C 0 0 0 0 0
|
| 14 |
+
-10.6770 16.3590 28.9200 C 0 0 0 0 0
|
| 15 |
+
-8.2430 15.4760 25.4990 C 0 0 0 0 0
|
| 16 |
+
-9.1850 15.8620 24.3840 C 0 0 0 0 0
|
| 17 |
+
-8.7490 16.3800 23.2310 C 0 0 0 0 0
|
| 18 |
+
-7.6840 18.1830 27.6090 C 0 0 0 0 0
|
| 19 |
+
-6.3600 17.9800 26.9280 C 0 0 0 0 0
|
| 20 |
+
-5.5520 16.8720 27.2700 C 0 0 0 0 0
|
| 21 |
+
-4.3000 16.6710 26.6470 C 0 0 0 0 0
|
| 22 |
+
-3.8480 17.5700 25.6680 C 0 0 0 0 0
|
| 23 |
+
-4.6680 18.6860 25.3170 C 0 0 0 0 0
|
| 24 |
+
-5.9270 18.8980 25.9450 C 0 0 0 0 0
|
| 25 |
+
-11.7870 15.5540 28.1750 C 0 0 0 0 0
|
| 26 |
+
-12.3910 14.3920 28.9530 C 0 0 0 0 0
|
| 27 |
+
-13.2790 14.6880 30.0160 C 0 0 0 0 0
|
| 28 |
+
-13.9120 13.6630 30.7380 C 0 0 0 0 0
|
| 29 |
+
-13.6380 12.3260 30.3710 C 0 0 0 0 0
|
| 30 |
+
-12.7500 12.0180 29.3060 C 0 0 0 0 0
|
| 31 |
+
-12.1100 13.0510 28.5850 C 0 0 0 0 0
|
| 32 |
+
-9.1190 15.0180 30.2720 C 0 0 0 0 0
|
| 33 |
+
-9.0070 16.0630 31.3700 C 0 0 0 0 0
|
| 34 |
+
-9.4480 15.8760 32.6200 C 0 0 0 0 0
|
| 35 |
+
-9.9003 19.3975 25.8334 H 0 0 0 0 0
|
| 36 |
+
-11.7784 19.3227 28.6827 H 0 0 0 0 0
|
| 37 |
+
-8.7448 17.8679 25.7937 H 0 0 0 0 0
|
| 38 |
+
-11.0020 17.4813 26.6248 H 0 0 0 0 0
|
| 39 |
+
-9.7374 18.3120 29.1277 H 0 0 0 0 0
|
| 40 |
+
-11.0070 16.4795 29.9518 H 0 0 0 0 0
|
| 41 |
+
-8.2544 14.3908 25.6002 H 0 0 0 0 0
|
| 42 |
+
-7.2472 15.8442 25.2524 H 0 0 0 0 0
|
| 43 |
+
-10.2558 15.7135 24.5236 H 0 0 0 0 0
|
| 44 |
+
-7.6819 16.5361 23.0726 H 0 0 0 0 0
|
| 45 |
+
-9.4607 16.6462 22.4495 H 0 0 0 0 0
|
| 46 |
+
-7.6366 17.7287 28.5987 H 0 0 0 0 0
|
| 47 |
+
-7.8804 19.2534 27.6701 H 0 0 0 0 0
|
| 48 |
+
-5.8988 16.1644 28.0231 H 0 0 0 0 0
|
| 49 |
+
-3.6839 15.8165 26.9269 H 0 0 0 0 0
|
| 50 |
+
-2.8841 17.4185 25.1821 H 0 0 0 0 0
|
| 51 |
+
-4.3236 19.3862 24.5560 H 0 0 0 0 0
|
| 52 |
+
-6.5461 19.7528 25.6728 H 0 0 0 0 0
|
| 53 |
+
-11.3168 15.1236 27.2908 H 0 0 0 0 0
|
| 54 |
+
-12.6003 16.2536 27.9821 H 0 0 0 0 0
|
| 55 |
+
-13.4742 15.7279 30.2779 H 0 0 0 0 0
|
| 56 |
+
-14.5941 13.8918 31.5568 H 0 0 0 0 0
|
| 57 |
+
-14.1183 11.5139 30.9168 H 0 0 0 0 0
|
| 58 |
+
-12.5609 10.9772 29.0430 H 0 0 0 0 0
|
| 59 |
+
-11.4214 12.8245 27.7709 H 0 0 0 0 0
|
| 60 |
+
-8.1497 14.5248 30.1991 H 0 0 0 0 0
|
| 61 |
+
-9.9411 14.3555 30.5430 H 0 0 0 0 0
|
| 62 |
+
-8.5416 17.0180 31.1260 H 0 0 0 0 0
|
| 63 |
+
-9.9182 14.9323 32.8966 H 0 0 0 0 0
|
| 64 |
+
-9.3369 16.6674 33.3612 H 0 0 0 0 0
|
| 65 |
+
1 6 2 0 0 0
|
| 66 |
+
6 4 1 0 0 0
|
| 67 |
+
6 5 1 0 0 0
|
| 68 |
+
5 10 1 0 0 0
|
| 69 |
+
5 28 1 0 0 0
|
| 70 |
+
28 29 1 0 0 0
|
| 71 |
+
29 30 2 0 0 0
|
| 72 |
+
10 21 1 0 0 0
|
| 73 |
+
10 9 1 0 0 0
|
| 74 |
+
9 3 1 0 0 0
|
| 75 |
+
9 8 1 0 0 0
|
| 76 |
+
8 2 1 0 0 0
|
| 77 |
+
8 7 1 0 0 0
|
| 78 |
+
7 4 1 0 0 0
|
| 79 |
+
7 14 1 0 0 0
|
| 80 |
+
14 15 1 0 0 0
|
| 81 |
+
15 20 4 0 0 0
|
| 82 |
+
15 16 4 0 0 0
|
| 83 |
+
16 17 4 0 0 0
|
| 84 |
+
17 18 4 0 0 0
|
| 85 |
+
18 19 4 0 0 0
|
| 86 |
+
19 20 4 0 0 0
|
| 87 |
+
4 11 1 0 0 0
|
| 88 |
+
11 12 1 0 0 0
|
| 89 |
+
12 13 2 0 0 0
|
| 90 |
+
21 22 1 0 0 0
|
| 91 |
+
22 27 4 0 0 0
|
| 92 |
+
22 23 4 0 0 0
|
| 93 |
+
23 24 4 0 0 0
|
| 94 |
+
24 25 4 0 0 0
|
| 95 |
+
25 26 4 0 0 0
|
| 96 |
+
26 27 4 0 0 0
|
| 97 |
+
2 31 1 0 0 0
|
| 98 |
+
3 32 1 0 0 0
|
| 99 |
+
7 33 1 0 0 0
|
| 100 |
+
8 34 1 0 0 0
|
| 101 |
+
9 35 1 0 0 0
|
| 102 |
+
10 36 1 0 0 0
|
| 103 |
+
11 37 1 0 0 0
|
| 104 |
+
11 38 1 0 0 0
|
| 105 |
+
12 39 1 0 0 0
|
| 106 |
+
13 40 1 0 0 0
|
| 107 |
+
13 41 1 0 0 0
|
| 108 |
+
14 42 1 0 0 0
|
| 109 |
+
14 43 1 0 0 0
|
| 110 |
+
16 44 1 0 0 0
|
| 111 |
+
17 45 1 0 0 0
|
| 112 |
+
18 46 1 0 0 0
|
| 113 |
+
19 47 1 0 0 0
|
| 114 |
+
20 48 1 0 0 0
|
| 115 |
+
21 49 1 0 0 0
|
| 116 |
+
21 50 1 0 0 0
|
| 117 |
+
23 51 1 0 0 0
|
| 118 |
+
24 52 1 0 0 0
|
| 119 |
+
25 53 1 0 0 0
|
| 120 |
+
26 54 1 0 0 0
|
| 121 |
+
27 55 1 0 0 0
|
| 122 |
+
28 56 1 0 0 0
|
| 123 |
+
28 57 1 0 0 0
|
| 124 |
+
29 58 1 0 0 0
|
| 125 |
+
30 59 1 0 0 0
|
| 126 |
+
30 60 1 0 0 0
|
| 127 |
+
M END
|
| 128 |
+
$$$$
|
1hwr/1hwr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1hwr/1hwr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ijr/1ijr_ligand.mol2
ADDED
|
@@ -0,0 +1,174 @@
|
|
|
|
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|
|
|
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ijr_ligand
|
| 7 |
+
78 80 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P1 69.0730 26.5080 34.2270 P.3 1 CC0 -0.1904
|
| 14 |
+
2 OR1 68.7380 27.4620 35.3400 O.co2 1 CC0 -0.7699
|
| 15 |
+
3 OR2 69.8460 27.2460 33.1800 O.co2 1 CC0 -0.7699
|
| 16 |
+
4 O10 69.8900 25.3630 34.7600 O.co2 1 CC0 -0.7699
|
| 17 |
+
5 C1 59.6350 27.6920 33.5900 C.3 1 CC0 0.0688
|
| 18 |
+
6 N1 60.9750 27.6510 33.0400 N.am 1 CC0 -0.2724
|
| 19 |
+
7 C0 63.3860 27.4740 33.2620 C.3 1 CC0 0.1375
|
| 20 |
+
8 C3 62.0580 27.9400 33.7790 C.2 1 CC0 0.2053
|
| 21 |
+
9 O2 62.0300 28.5790 34.8280 O.2 1 CC0 -0.3942
|
| 22 |
+
10 N2 64.3720 28.5450 33.3860 N.am 1 CC0 -0.2643
|
| 23 |
+
11 C4 63.7640 26.2010 34.0420 C.3 1 CC0 -0.0017
|
| 24 |
+
12 C5 65.1140 25.7390 33.4800 C.ar 1 CC0 -0.1484
|
| 25 |
+
13 C6 66.3100 26.2430 34.0160 C.ar 1 CC0 -0.1871
|
| 26 |
+
14 C7 65.1570 24.8140 32.4250 C.ar 1 CC0 -0.1834
|
| 27 |
+
15 C8 67.5610 25.8410 33.5080 C.ar 1 CC0 -0.1681
|
| 28 |
+
16 C9 66.3980 24.4060 31.9130 C.ar 1 CC0 -0.1553
|
| 29 |
+
17 C10 67.6000 24.9100 32.4390 C.ar 1 CC0 -0.0144
|
| 30 |
+
18 O3 68.8590 24.5050 31.9220 O.3 1 CC0 -0.3292
|
| 31 |
+
19 C11 58.5880 27.7530 32.4190 C.3 1 CC0 -0.0334
|
| 32 |
+
20 C12 64.7360 29.2730 32.3040 C.2 1 CC0 0.1752
|
| 33 |
+
21 C13 65.7590 30.3510 32.4900 C.3 1 CC0 0.0258
|
| 34 |
+
22 O4 64.2780 29.0970 31.1900 O.2 1 CC0 -0.3972
|
| 35 |
+
23 O5 57.8780 23.7910 37.4620 O.3 1 CC0 -0.3166
|
| 36 |
+
24 C14 59.3150 26.4940 34.5070 C.ar 1 CC0 -0.0233
|
| 37 |
+
25 C15 59.9890 25.2960 34.7590 C.ar 1 CC0 -0.0465
|
| 38 |
+
26 C16 59.5490 24.4050 35.7560 C.ar 1 CC0 0.0718
|
| 39 |
+
27 C17 58.3900 24.7090 36.5180 C.ar 1 CC0 0.1058
|
| 40 |
+
28 C18 57.7910 25.9790 36.3170 C.ar 1 CC0 -0.0329
|
| 41 |
+
29 C19 58.1620 26.7780 35.2500 C.ar 1 CC0 -0.0619
|
| 42 |
+
30 C20 56.5890 24.0310 38.0720 C.3 1 CC0 0.0735
|
| 43 |
+
31 C21 55.5950 22.9110 37.7080 C.3 1 CC0 -0.0131
|
| 44 |
+
32 C22 54.1410 23.4810 37.8030 C.3 1 CC0 -0.0478
|
| 45 |
+
33 C23 53.1280 22.3830 37.4490 C.3 1 CC0 -0.0527
|
| 46 |
+
34 C24 53.4250 21.8200 36.0260 C.3 1 CC0 -0.0530
|
| 47 |
+
35 C25 54.8760 21.2970 35.8900 C.3 1 CC0 -0.0527
|
| 48 |
+
36 C26 55.8650 22.4220 36.2520 C.3 1 CC0 -0.0478
|
| 49 |
+
37 C27 60.3970 23.1620 36.0040 C.2 1 CC0 0.1952
|
| 50 |
+
38 N3 59.9180 22.0260 36.5690 N.am 1 CC0 -0.3020
|
| 51 |
+
39 O6 61.5730 23.1920 35.6510 O.2 1 CC0 -0.3911
|
| 52 |
+
40 C28 68.7890 23.3300 31.0960 C.3 1 CC0 0.1189
|
| 53 |
+
41 C29 68.8420 23.7080 29.6400 C.2 1 CC0 0.0650
|
| 54 |
+
42 O7 69.4850 22.8610 28.8250 O.co2 1 CC0 -0.5663
|
| 55 |
+
43 O8 68.3060 24.7440 29.2510 O.co2 1 CC0 -0.5663
|
| 56 |
+
44 H1 59.5445 28.6095 34.1900 H 1 CC0 0.0696
|
| 57 |
+
45 H2 61.0969 27.3995 32.0798 H 1 CC0 0.1879
|
| 58 |
+
46 H3 63.2918 27.2176 32.1965 H 1 CC0 0.0820
|
| 59 |
+
47 H4 64.7812 28.7419 34.2769 H 1 CC0 0.1884
|
| 60 |
+
48 H5 63.8542 26.4243 35.1153 H 1 CC0 0.0437
|
| 61 |
+
49 H6 63.0020 25.4219 33.8923 H 1 CC0 0.0437
|
| 62 |
+
50 H7 66.2700 26.9531 34.8341 H 1 CC0 -0.0217
|
| 63 |
+
51 H8 64.2379 24.4177 32.0088 H 1 CC0 -0.0214
|
| 64 |
+
52 H9 66.4302 23.6909 31.0990 H 1 CC0 -0.0220
|
| 65 |
+
53 H10 57.5712 27.7841 32.8376 H 1 CC0 0.0272
|
| 66 |
+
54 H11 58.6959 26.8614 31.7838 H 1 CC0 0.0272
|
| 67 |
+
55 H12 58.7641 28.6562 31.8163 H 1 CC0 0.0272
|
| 68 |
+
56 H13 65.9469 30.8482 31.5269 H 1 CC0 0.0467
|
| 69 |
+
57 H14 66.6945 29.9084 32.8628 H 1 CC0 0.0467
|
| 70 |
+
58 H15 65.3869 31.0882 33.2167 H 1 CC0 0.0467
|
| 71 |
+
59 H16 60.8680 25.0480 34.1752 H 1 CC0 0.0579
|
| 72 |
+
60 H17 57.0326 26.3282 37.0084 H 1 CC0 0.0539
|
| 73 |
+
61 H18 57.5526 27.6347 34.9857 H 1 CC0 0.0569
|
| 74 |
+
62 H19 56.1944 24.9936 37.7147 H 1 CC0 0.0617
|
| 75 |
+
63 H20 56.7081 24.0664 39.1650 H 1 CC0 0.0617
|
| 76 |
+
64 H21 55.7114 22.0697 38.4070 H 1 CC0 0.0327
|
| 77 |
+
65 H22 54.0309 24.3198 37.1000 H 1 CC0 0.0269
|
| 78 |
+
66 H23 53.9534 23.8343 38.8277 H 1 CC0 0.0269
|
| 79 |
+
67 H24 52.1123 22.8047 37.4688 H 1 CC0 0.0265
|
| 80 |
+
68 H25 53.2015 21.5689 38.1851 H 1 CC0 0.0265
|
| 81 |
+
69 H26 53.2677 22.6213 35.2890 H 1 CC0 0.0265
|
| 82 |
+
70 H27 52.7303 20.9920 35.8214 H 1 CC0 0.0265
|
| 83 |
+
71 H28 55.0531 20.9729 34.8539 H 1 CC0 0.0265
|
| 84 |
+
72 H29 55.0241 20.4459 36.5709 H 1 CC0 0.0265
|
| 85 |
+
73 H30 56.8944 22.0412 36.1791 H 1 CC0 0.0269
|
| 86 |
+
74 H31 55.7345 23.2621 35.5540 H 1 CC0 0.0269
|
| 87 |
+
75 H32 60.5235 21.2421 36.7063 H 1 CC0 0.1804
|
| 88 |
+
76 H33 58.9593 21.9722 36.8483 H 1 CC0 0.1804
|
| 89 |
+
77 H34 67.8466 22.8001 31.2987 H 1 CC0 0.0781
|
| 90 |
+
78 H35 69.6380 22.6711 31.3304 H 1 CC0 0.0781
|
| 91 |
+
@<TRIPOS>BOND
|
| 92 |
+
1 1 15 un
|
| 93 |
+
2 1 4 ar
|
| 94 |
+
3 1 3 ar
|
| 95 |
+
4 1 2 ar
|
| 96 |
+
5 15 17 ar
|
| 97 |
+
6 15 13 ar
|
| 98 |
+
7 13 12 ar
|
| 99 |
+
8 12 14 ar
|
| 100 |
+
9 12 11 1
|
| 101 |
+
10 11 7 1
|
| 102 |
+
11 7 8 1
|
| 103 |
+
12 7 10 1
|
| 104 |
+
13 10 20 am
|
| 105 |
+
14 20 22 2
|
| 106 |
+
15 20 21 1
|
| 107 |
+
16 8 9 2
|
| 108 |
+
17 8 6 am
|
| 109 |
+
18 6 5 1
|
| 110 |
+
19 5 19 1
|
| 111 |
+
20 5 24 1
|
| 112 |
+
21 24 29 ar
|
| 113 |
+
22 24 25 ar
|
| 114 |
+
23 25 26 ar
|
| 115 |
+
24 26 37 1
|
| 116 |
+
25 26 27 ar
|
| 117 |
+
26 27 28 ar
|
| 118 |
+
27 27 23 1
|
| 119 |
+
28 23 30 1
|
| 120 |
+
29 30 31 1
|
| 121 |
+
30 31 36 1
|
| 122 |
+
31 31 32 1
|
| 123 |
+
32 32 33 1
|
| 124 |
+
33 33 34 1
|
| 125 |
+
34 34 35 1
|
| 126 |
+
35 35 36 1
|
| 127 |
+
36 28 29 ar
|
| 128 |
+
37 37 39 2
|
| 129 |
+
38 37 38 am
|
| 130 |
+
39 14 16 ar
|
| 131 |
+
40 16 17 ar
|
| 132 |
+
41 17 18 1
|
| 133 |
+
42 18 40 1
|
| 134 |
+
43 40 41 1
|
| 135 |
+
44 41 43 ar
|
| 136 |
+
45 41 42 ar
|
| 137 |
+
46 5 44 1
|
| 138 |
+
47 6 45 1
|
| 139 |
+
48 7 46 1
|
| 140 |
+
49 10 47 1
|
| 141 |
+
50 11 48 1
|
| 142 |
+
51 11 49 1
|
| 143 |
+
52 13 50 1
|
| 144 |
+
53 14 51 1
|
| 145 |
+
54 16 52 1
|
| 146 |
+
55 19 53 1
|
| 147 |
+
56 19 54 1
|
| 148 |
+
57 19 55 1
|
| 149 |
+
58 21 56 1
|
| 150 |
+
59 21 57 1
|
| 151 |
+
60 21 58 1
|
| 152 |
+
61 25 59 1
|
| 153 |
+
62 28 60 1
|
| 154 |
+
63 29 61 1
|
| 155 |
+
64 30 62 1
|
| 156 |
+
65 30 63 1
|
| 157 |
+
66 31 64 1
|
| 158 |
+
67 32 65 1
|
| 159 |
+
68 32 66 1
|
| 160 |
+
69 33 67 1
|
| 161 |
+
70 33 68 1
|
| 162 |
+
71 34 69 1
|
| 163 |
+
72 34 70 1
|
| 164 |
+
73 35 71 1
|
| 165 |
+
74 35 72 1
|
| 166 |
+
75 36 73 1
|
| 167 |
+
76 36 74 1
|
| 168 |
+
77 38 75 1
|
| 169 |
+
78 38 76 1
|
| 170 |
+
79 40 77 1
|
| 171 |
+
80 40 78 1
|
| 172 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 173 |
+
1 CC0 1
|
| 174 |
+
|
1ijr/1ijr_ligand.sdf
ADDED
|
@@ -0,0 +1,170 @@
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1ijr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
81 83 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
69.0730 26.5080 34.2270 P 0 0 0 0 0
|
| 6 |
+
68.7380 27.4620 35.3400 O 0 0 0 0 0
|
| 7 |
+
69.8460 27.2460 33.1800 O 0 0 0 0 0
|
| 8 |
+
69.8900 25.3630 34.7600 O 0 0 0 0 0
|
| 9 |
+
59.6350 27.6920 33.5900 C 0 0 0 0 0
|
| 10 |
+
60.9750 27.6510 33.0400 N 0 0 0 0 0
|
| 11 |
+
63.3860 27.4740 33.2620 C 0 0 0 0 0
|
| 12 |
+
62.0580 27.9400 33.7790 C 0 0 0 0 0
|
| 13 |
+
62.0300 28.5790 34.8280 O 0 0 0 0 0
|
| 14 |
+
64.3720 28.5450 33.3860 N 0 0 0 0 0
|
| 15 |
+
63.7640 26.2010 34.0420 C 0 0 0 0 0
|
| 16 |
+
65.1140 25.7390 33.4800 C 0 0 0 0 0
|
| 17 |
+
66.3100 26.2430 34.0160 C 0 0 0 0 0
|
| 18 |
+
65.1570 24.8140 32.4250 C 0 0 0 0 0
|
| 19 |
+
67.5610 25.8410 33.5080 C 0 0 0 0 0
|
| 20 |
+
66.3980 24.4060 31.9130 C 0 0 0 0 0
|
| 21 |
+
67.6000 24.9100 32.4390 C 0 0 0 0 0
|
| 22 |
+
68.8590 24.5050 31.9220 O 0 0 0 0 0
|
| 23 |
+
58.5880 27.7530 32.4190 C 0 0 0 0 0
|
| 24 |
+
64.7360 29.2730 32.3040 C 0 0 0 0 0
|
| 25 |
+
65.7590 30.3510 32.4900 C 0 0 0 0 0
|
| 26 |
+
64.2780 29.0970 31.1900 O 0 0 0 0 0
|
| 27 |
+
57.8780 23.7910 37.4620 O 0 0 0 0 0
|
| 28 |
+
59.3150 26.4940 34.5070 C 0 0 0 0 0
|
| 29 |
+
59.9890 25.2960 34.7590 C 0 0 0 0 0
|
| 30 |
+
59.5490 24.4050 35.7560 C 0 0 0 0 0
|
| 31 |
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58.3900 24.7090 36.5180 C 0 0 0 0 0
|
| 32 |
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57.7910 25.9790 36.3170 C 0 0 0 0 0
|
| 33 |
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58.1620 26.7780 35.2500 C 0 0 0 0 0
|
| 34 |
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56.5890 24.0310 38.0720 C 0 0 0 0 0
|
| 35 |
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55.5950 22.9110 37.7080 C 0 0 0 0 0
|
| 36 |
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54.1410 23.4810 37.8030 C 0 0 0 0 0
|
| 37 |
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53.1280 22.3830 37.4490 C 0 0 0 0 0
|
| 38 |
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53.4250 21.8200 36.0260 C 0 0 0 0 0
|
| 39 |
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54.8760 21.2970 35.8900 C 0 0 0 0 0
|
| 40 |
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55.8650 22.4220 36.2520 C 0 0 0 0 0
|
| 41 |
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60.3970 23.1620 36.0040 C 0 0 0 0 0
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| 42 |
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59.9180 22.0260 36.5690 N 0 0 0 0 0
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| 43 |
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61.5730 23.1920 35.6510 O 0 0 0 0 0
|
| 44 |
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68.7890 23.3300 31.0960 C 0 0 0 0 0
|
| 45 |
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68.8420 23.7080 29.6400 C 0 0 0 0 0
|
| 46 |
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69.4850 22.8610 28.8250 O 0 0 0 0 0
|
| 47 |
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68.3060 24.7440 29.2510 O 0 0 0 0 0
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| 48 |
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68.2413 26.9987 36.0184 H 0 0 0 0 0
|
| 49 |
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69.3857 24.8963 35.4304 H 0 0 0 0 0
|
| 50 |
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59.5752 28.5872 34.2090 H 0 0 0 0 0
|
| 51 |
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61.0994 27.3945 32.0606 H 0 0 0 0 0
|
| 52 |
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63.3468 27.2277 32.2009 H 0 0 0 0 0
|
| 53 |
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64.7894 28.7458 34.2948 H 0 0 0 0 0
|
| 54 |
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63.8316 26.4012 35.1113 H 0 0 0 0 0
|
| 55 |
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63.0044 25.4282 33.9242 H 0 0 0 0 0
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| 56 |
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66.2698 26.9570 34.8386 H 0 0 0 0 0
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| 57 |
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64.2328 24.4155 32.0065 H 0 0 0 0 0
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| 58 |
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66.4304 23.6869 31.0945 H 0 0 0 0 0
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| 59 |
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58.6370 26.8301 31.8411 H 0 0 0 0 0
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| 60 |
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57.5870 27.8706 32.8341 H 0 0 0 0 0
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| 61 |
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58.8166 28.6004 31.7727 H 0 0 0 0 0
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| 62 |
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66.6241 30.1416 31.8608 H 0 0 0 0 0
|
| 63 |
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65.3277 31.3118 32.2089 H 0 0 0 0 0
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| 64 |
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66.0670 30.3814 33.5351 H 0 0 0 0 0
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| 65 |
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60.8729 25.0466 34.1719 H 0 0 0 0 0
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| 66 |
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57.0284 26.3301 37.0122 H 0 0 0 0 0
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| 67 |
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57.5492 27.6394 34.9842 H 0 0 0 0 0
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| 68 |
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56.1982 24.9806 37.7064 H 0 0 0 0 0
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| 69 |
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56.7113 24.0545 39.1549 H 0 0 0 0 0
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| 70 |
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55.7148 22.0728 38.3944 H 0 0 0 0 0
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| 71 |
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54.0326 24.3104 37.1041 H 0 0 0 0 0
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| 72 |
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53.9557 23.8283 38.8194 H 0 0 0 0 0
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| 73 |
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52.1229 22.8046 37.4647 H 0 0 0 0 0
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| 74 |
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53.2062 21.5755 38.1770 H 0 0 0 0 0
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| 75 |
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53.2890 22.6287 35.3079 H 0 0 0 0 0
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| 76 |
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52.7472 20.9858 35.8448 H 0 0 0 0 0
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| 77 |
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55.0513 20.9762 34.8631 H 0 0 0 0 0
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| 78 |
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55.0226 20.4539 36.5651 H 0 0 0 0 0
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| 79 |
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56.8846 22.0432 36.1813 H 0 0 0 0 0
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| 80 |
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55.7336 23.2547 35.5610 H 0 0 0 0 0
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| 81 |
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60.5311 21.2203 36.6928 H 0 0 0 0 0
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| 82 |
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58.9447 21.9773 36.8701 H 0 0 0 0 0
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| 83 |
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67.8506 22.8121 31.2943 H 0 0 0 0 0
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| 84 |
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69.6359 22.6835 31.3259 H 0 0 0 0 0
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| 85 |
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69.8247 22.1227 29.3360 H 0 0 0 0 0
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| 86 |
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1 15 1 0 0 0
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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10 20 1 0 0 0
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| 99 |
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20 22 2 0 0 0
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| 100 |
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20 21 1 0 0 0
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| 101 |
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8 9 2 0 0 0
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8 6 1 0 0 0
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| 103 |
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6 5 1 0 0 0
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| 104 |
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5 19 1 0 0 0
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| 105 |
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5 24 1 0 0 0
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| 106 |
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24 29 4 0 0 0
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| 107 |
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24 25 4 0 0 0
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| 108 |
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25 26 4 0 0 0
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| 109 |
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26 37 1 0 0 0
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| 110 |
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26 27 4 0 0 0
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| 111 |
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27 28 4 0 0 0
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| 112 |
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27 23 1 0 0 0
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| 113 |
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23 30 1 0 0 0
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| 114 |
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30 31 1 0 0 0
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| 115 |
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31 36 1 0 0 0
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| 116 |
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31 32 1 0 0 0
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| 117 |
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32 33 1 0 0 0
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| 118 |
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33 34 1 0 0 0
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| 119 |
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34 35 1 0 0 0
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| 120 |
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35 36 1 0 0 0
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| 121 |
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28 29 4 0 0 0
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| 122 |
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37 39 2 0 0 0
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| 123 |
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37 38 1 0 0 0
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| 124 |
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14 16 4 0 0 0
|
| 125 |
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16 17 4 0 0 0
|
| 126 |
+
17 18 1 0 0 0
|
| 127 |
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18 40 1 0 0 0
|
| 128 |
+
40 41 1 0 0 0
|
| 129 |
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41 43 2 0 0 0
|
| 130 |
+
41 42 1 0 0 0
|
| 131 |
+
2 44 1 0 0 0
|
| 132 |
+
4 45 1 0 0 0
|
| 133 |
+
5 46 1 0 0 0
|
| 134 |
+
6 47 1 0 0 0
|
| 135 |
+
7 48 1 0 0 0
|
| 136 |
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10 49 1 0 0 0
|
| 137 |
+
11 50 1 0 0 0
|
| 138 |
+
11 51 1 0 0 0
|
| 139 |
+
13 52 1 0 0 0
|
| 140 |
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14 53 1 0 0 0
|
| 141 |
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16 54 1 0 0 0
|
| 142 |
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19 55 1 0 0 0
|
| 143 |
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19 56 1 0 0 0
|
| 144 |
+
19 57 1 0 0 0
|
| 145 |
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21 58 1 0 0 0
|
| 146 |
+
21 59 1 0 0 0
|
| 147 |
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21 60 1 0 0 0
|
| 148 |
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25 61 1 0 0 0
|
| 149 |
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28 62 1 0 0 0
|
| 150 |
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29 63 1 0 0 0
|
| 151 |
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30 64 1 0 0 0
|
| 152 |
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30 65 1 0 0 0
|
| 153 |
+
31 66 1 0 0 0
|
| 154 |
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32 67 1 0 0 0
|
| 155 |
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32 68 1 0 0 0
|
| 156 |
+
33 69 1 0 0 0
|
| 157 |
+
33 70 1 0 0 0
|
| 158 |
+
34 71 1 0 0 0
|
| 159 |
+
34 72 1 0 0 0
|
| 160 |
+
35 73 1 0 0 0
|
| 161 |
+
35 74 1 0 0 0
|
| 162 |
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36 75 1 0 0 0
|
| 163 |
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36 76 1 0 0 0
|
| 164 |
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38 77 1 0 0 0
|
| 165 |
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38 78 1 0 0 0
|
| 166 |
+
40 79 1 0 0 0
|
| 167 |
+
40 80 1 0 0 0
|
| 168 |
+
42 81 1 0 0 0
|
| 169 |
+
M END
|
| 170 |
+
$$$$
|
1ijr/1ijr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,837 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ALA A 1 62.738 3.500 15.754 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ALA A 1 62.591 4.758 15.027 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ALA A 1 62.724 5.952 15.967 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ALA A 1 61.248 4.800 14.303 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ALA A 1 62.203 5.932 17.085 1.00 0.00 O
|
| 7 |
+
ATOM 6 N PRO A 2 63.671 6.689 15.715 1.00 0.00 N
|
| 8 |
+
ATOM 7 CA PRO A 2 63.880 7.780 16.671 1.00 0.00 C
|
| 9 |
+
ATOM 8 C PRO A 2 62.620 8.610 16.903 1.00 0.00 C
|
| 10 |
+
ATOM 9 CB PRO A 2 64.974 8.621 16.010 1.00 0.00 C
|
| 11 |
+
ATOM 10 O PRO A 2 61.795 8.754 15.997 1.00 0.00 O
|
| 12 |
+
ATOM 11 CG PRO A 2 64.933 8.238 14.566 1.00 0.00 C
|
| 13 |
+
ATOM 12 CD PRO A 2 64.253 6.903 14.447 1.00 0.00 C
|
| 14 |
+
ATOM 13 N GLU A 3 62.279 8.892 18.120 1.00 0.00 N
|
| 15 |
+
ATOM 14 CA GLU A 3 61.140 9.750 18.437 1.00 0.00 C
|
| 16 |
+
ATOM 15 C GLU A 3 61.268 11.110 17.757 1.00 0.00 C
|
| 17 |
+
ATOM 16 CB GLU A 3 61.006 9.929 19.951 1.00 0.00 C
|
| 18 |
+
ATOM 17 O GLU A 3 62.293 11.781 17.888 1.00 0.00 O
|
| 19 |
+
ATOM 18 CG GLU A 3 60.813 8.623 20.710 1.00 0.00 C
|
| 20 |
+
ATOM 19 CD GLU A 3 62.120 8.006 21.183 1.00 0.00 C
|
| 21 |
+
ATOM 20 OE1 GLU A 3 63.201 8.517 20.815 1.00 0.00 O
|
| 22 |
+
ATOM 21 OE2 GLU A 3 62.061 7.001 21.926 1.00 0.00 O
|
| 23 |
+
ATOM 22 N PRO A 4 60.239 11.547 16.949 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA PRO A 4 60.343 12.795 16.190 1.00 0.00 C
|
| 25 |
+
ATOM 24 C PRO A 4 60.515 14.019 17.088 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB PRO A 4 59.015 12.858 15.431 1.00 0.00 C
|
| 27 |
+
ATOM 26 O PRO A 4 60.976 15.067 16.627 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG PRO A 4 58.103 11.943 16.181 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD PRO A 4 58.925 10.846 16.793 1.00 0.00 C
|
| 30 |
+
ATOM 29 N TRP A 5 60.214 13.964 18.325 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA TRP A 5 60.265 15.093 19.248 1.00 0.00 C
|
| 32 |
+
ATOM 31 C TRP A 5 61.556 15.075 20.059 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB TRP A 5 59.056 15.074 20.188 1.00 0.00 C
|
| 34 |
+
ATOM 33 O TRP A 5 61.793 15.963 20.880 1.00 0.00 O
|
| 35 |
+
ATOM 34 CG TRP A 5 58.706 13.710 20.701 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD1 TRP A 5 57.722 12.881 20.233 1.00 0.00 C
|
| 37 |
+
ATOM 36 CD2 TRP A 5 59.332 13.017 21.784 1.00 0.00 C
|
| 38 |
+
ATOM 37 CE2 TRP A 5 58.678 11.772 21.918 1.00 0.00 C
|
| 39 |
+
ATOM 38 CE3 TRP A 5 60.385 13.328 22.656 1.00 0.00 C
|
| 40 |
+
ATOM 39 NE1 TRP A 5 57.701 11.715 20.961 1.00 0.00 N
|
| 41 |
+
ATOM 40 CH2 TRP A 5 60.078 11.166 23.729 1.00 0.00 C
|
| 42 |
+
ATOM 41 CZ2 TRP A 5 59.044 10.837 22.889 1.00 0.00 C
|
| 43 |
+
ATOM 42 CZ3 TRP A 5 60.747 12.396 23.621 1.00 0.00 C
|
| 44 |
+
ATOM 43 N PHE A 6 62.374 14.097 19.941 1.00 0.00 N
|
| 45 |
+
ATOM 44 CA PHE A 6 63.595 14.028 20.735 1.00 0.00 C
|
| 46 |
+
ATOM 45 C PHE A 6 64.798 14.482 19.918 1.00 0.00 C
|
| 47 |
+
ATOM 46 CB PHE A 6 63.819 12.604 21.255 1.00 0.00 C
|
| 48 |
+
ATOM 47 O PHE A 6 65.055 13.952 18.835 1.00 0.00 O
|
| 49 |
+
ATOM 48 CG PHE A 6 64.983 12.480 22.200 1.00 0.00 C
|
| 50 |
+
ATOM 49 CD1 PHE A 6 64.866 12.881 23.526 1.00 0.00 C
|
| 51 |
+
ATOM 50 CD2 PHE A 6 66.195 11.961 21.764 1.00 0.00 C
|
| 52 |
+
ATOM 51 CE1 PHE A 6 65.942 12.767 24.403 1.00 0.00 C
|
| 53 |
+
ATOM 52 CE2 PHE A 6 67.275 11.844 22.635 1.00 0.00 C
|
| 54 |
+
ATOM 53 CZ PHE A 6 67.146 12.248 23.954 1.00 0.00 C
|
| 55 |
+
ATOM 54 N PHE A 7 65.425 15.432 20.281 1.00 0.00 N
|
| 56 |
+
ATOM 55 CA PHE A 7 66.623 15.980 19.657 1.00 0.00 C
|
| 57 |
+
ATOM 56 C PHE A 7 67.837 15.795 20.560 1.00 0.00 C
|
| 58 |
+
ATOM 57 CB PHE A 7 66.430 17.466 19.334 1.00 0.00 C
|
| 59 |
+
ATOM 58 O PHE A 7 67.908 16.382 21.641 1.00 0.00 O
|
| 60 |
+
ATOM 59 CG PHE A 7 65.364 17.730 18.306 1.00 0.00 C
|
| 61 |
+
ATOM 60 CD1 PHE A 7 65.703 18.101 17.011 1.00 0.00 C
|
| 62 |
+
ATOM 61 CD2 PHE A 7 64.020 17.607 18.636 1.00 0.00 C
|
| 63 |
+
ATOM 62 CE1 PHE A 7 64.717 18.347 16.057 1.00 0.00 C
|
| 64 |
+
ATOM 63 CE2 PHE A 7 63.030 17.851 17.688 1.00 0.00 C
|
| 65 |
+
ATOM 64 CZ PHE A 7 63.381 18.222 16.401 1.00 0.00 C
|
| 66 |
+
ATOM 65 N LYS A 8 68.721 14.965 20.070 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA LYS A 8 69.985 14.730 20.761 1.00 0.00 C
|
| 68 |
+
ATOM 67 C LYS A 8 70.953 15.890 20.548 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB LYS A 8 70.622 13.422 20.287 1.00 0.00 C
|
| 70 |
+
ATOM 69 O LYS A 8 71.022 16.454 19.454 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG LYS A 8 71.702 12.887 21.217 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD LYS A 8 72.203 11.523 20.762 1.00 0.00 C
|
| 73 |
+
ATOM 72 CE LYS A 8 73.260 10.970 21.709 1.00 0.00 C
|
| 74 |
+
ATOM 73 NZ LYS A 8 73.734 9.620 21.285 1.00 0.00 N
|
| 75 |
+
ATOM 74 N ASN A 9 71.401 16.602 21.521 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA ASN A 9 72.441 17.624 21.554 1.00 0.00 C
|
| 77 |
+
ATOM 76 C ASN A 9 71.938 18.955 21.001 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB ASN A 9 73.675 17.160 20.777 1.00 0.00 C
|
| 79 |
+
ATOM 78 O ASN A 9 72.494 19.481 20.036 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG ASN A 9 74.328 15.939 21.395 1.00 0.00 C
|
| 81 |
+
ATOM 80 ND2 ASN A 9 74.773 15.015 20.551 1.00 0.00 N
|
| 82 |
+
ATOM 81 OD1 ASN A 9 74.430 15.826 22.618 1.00 0.00 O
|
| 83 |
+
ATOM 82 N LEU A 10 70.891 19.343 21.329 1.00 0.00 N
|
| 84 |
+
ATOM 83 CA LEU A 10 70.319 20.639 20.981 1.00 0.00 C
|
| 85 |
+
ATOM 84 C LEU A 10 70.380 21.595 22.167 1.00 0.00 C
|
| 86 |
+
ATOM 85 CB LEU A 10 68.871 20.478 20.513 1.00 0.00 C
|
| 87 |
+
ATOM 86 O LEU A 10 69.889 21.276 23.252 1.00 0.00 O
|
| 88 |
+
ATOM 87 CG LEU A 10 68.240 21.692 19.829 1.00 0.00 C
|
| 89 |
+
ATOM 88 CD1 LEU A 10 68.873 21.919 18.461 1.00 0.00 C
|
| 90 |
+
ATOM 89 CD2 LEU A 10 66.731 21.512 19.703 1.00 0.00 C
|
| 91 |
+
ATOM 90 N SER A 11 71.048 22.762 21.991 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA SER A 11 71.133 23.768 23.045 1.00 0.00 C
|
| 93 |
+
ATOM 92 C SER A 11 69.792 24.464 23.255 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB SER A 11 72.208 24.804 22.714 1.00 0.00 C
|
| 95 |
+
ATOM 94 O SER A 11 68.911 24.396 22.395 1.00 0.00 O
|
| 96 |
+
ATOM 95 OG SER A 11 71.788 25.641 21.649 1.00 0.00 O
|
| 97 |
+
ATOM 96 N ARG A 12 69.667 25.046 24.426 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 68.482 25.839 24.738 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 68.228 26.890 23.662 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 68.630 26.513 26.104 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 67.095 27.058 23.206 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 67.440 27.372 26.499 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 67.676 28.088 27.821 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 66.570 28.982 28.155 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 65.567 27.524 29.640 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 64.637 29.580 29.241 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 65.594 28.694 29.011 1.00 0.00 C
|
| 108 |
+
ATOM 107 N LYS A 13 69.241 27.610 23.249 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA LYS A 13 69.134 28.670 22.251 1.00 0.00 C
|
| 110 |
+
ATOM 109 C LYS A 13 68.697 28.111 20.899 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB LYS A 13 70.466 29.408 22.106 1.00 0.00 C
|
| 112 |
+
ATOM 111 O LYS A 13 67.874 28.714 20.209 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG LYS A 13 70.383 30.675 21.269 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD LYS A 13 71.733 31.375 21.180 1.00 0.00 C
|
| 115 |
+
ATOM 114 CE LYS A 13 71.685 32.568 20.233 1.00 0.00 C
|
| 116 |
+
ATOM 115 NZ LYS A 13 73.014 33.238 20.119 1.00 0.00 N
|
| 117 |
+
ATOM 116 N ASP A 14 69.263 26.986 20.497 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA ASP A 14 68.884 26.356 19.235 1.00 0.00 C
|
| 119 |
+
ATOM 118 C ASP A 14 67.444 25.850 19.285 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB ASP A 14 69.835 25.204 18.904 1.00 0.00 C
|
| 121 |
+
ATOM 120 O ASP A 14 66.726 25.906 18.284 1.00 0.00 O
|
| 122 |
+
ATOM 121 CG ASP A 14 71.205 25.677 18.451 1.00 0.00 C
|
| 123 |
+
ATOM 122 OD1 ASP A 14 71.323 26.819 17.957 1.00 0.00 O
|
| 124 |
+
ATOM 123 OD2 ASP A 14 72.174 24.900 18.586 1.00 0.00 O
|
| 125 |
+
ATOM 124 N ALA A 15 67.115 25.315 20.493 1.00 0.00 N
|
| 126 |
+
ATOM 125 CA ALA A 15 65.725 24.891 20.647 1.00 0.00 C
|
| 127 |
+
ATOM 126 C ALA A 15 64.768 26.059 20.429 1.00 0.00 C
|
| 128 |
+
ATOM 127 CB ALA A 15 65.507 24.278 22.028 1.00 0.00 C
|
| 129 |
+
ATOM 128 O ALA A 15 63.752 25.917 19.745 1.00 0.00 O
|
| 130 |
+
ATOM 129 N GLU A 16 65.039 27.207 20.971 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA GLU A 16 64.192 28.385 20.806 1.00 0.00 C
|
| 132 |
+
ATOM 131 C GLU A 16 64.116 28.811 19.343 1.00 0.00 C
|
| 133 |
+
ATOM 132 CB GLU A 16 64.711 29.543 21.663 1.00 0.00 C
|
| 134 |
+
ATOM 133 O GLU A 16 63.035 29.110 18.833 1.00 0.00 O
|
| 135 |
+
ATOM 134 CG GLU A 16 64.469 29.360 23.155 1.00 0.00 C
|
| 136 |
+
ATOM 135 CD GLU A 16 65.062 30.476 24.000 1.00 0.00 C
|
| 137 |
+
ATOM 136 OE1 GLU A 16 65.634 31.433 23.428 1.00 0.00 O
|
| 138 |
+
ATOM 137 OE2 GLU A 16 64.954 30.394 25.244 1.00 0.00 O
|
| 139 |
+
ATOM 138 N ARG A 17 65.239 28.849 18.673 1.00 0.00 N
|
| 140 |
+
ATOM 139 CA ARG A 17 65.281 29.240 17.267 1.00 0.00 C
|
| 141 |
+
ATOM 140 C ARG A 17 64.409 28.323 16.417 1.00 0.00 C
|
| 142 |
+
ATOM 141 CB ARG A 17 66.720 29.226 16.748 1.00 0.00 C
|
| 143 |
+
ATOM 142 O ARG A 17 63.665 28.792 15.553 1.00 0.00 O
|
| 144 |
+
ATOM 143 CG ARG A 17 67.548 30.421 17.191 1.00 0.00 C
|
| 145 |
+
ATOM 144 CD ARG A 17 68.876 30.495 16.449 1.00 0.00 C
|
| 146 |
+
ATOM 145 NE ARG A 17 69.678 29.294 16.661 1.00 0.00 N
|
| 147 |
+
ATOM 146 NH1 ARG A 17 71.568 30.428 17.352 1.00 0.00 N
|
| 148 |
+
ATOM 147 NH2 ARG A 17 71.576 28.138 17.243 1.00 0.00 N
|
| 149 |
+
ATOM 148 CZ ARG A 17 70.939 29.289 17.085 1.00 0.00 C
|
| 150 |
+
ATOM 149 N GLN A 18 64.522 27.052 16.663 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA GLN A 18 63.765 26.094 15.865 1.00 0.00 C
|
| 152 |
+
ATOM 151 C GLN A 18 62.270 26.202 16.147 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB GLN A 18 64.248 24.668 16.135 1.00 0.00 C
|
| 154 |
+
ATOM 153 O GLN A 18 61.455 26.185 15.221 1.00 0.00 O
|
| 155 |
+
ATOM 154 CG GLN A 18 65.628 24.368 15.568 1.00 0.00 C
|
| 156 |
+
ATOM 155 CD GLN A 18 66.034 22.916 15.748 1.00 0.00 C
|
| 157 |
+
ATOM 156 NE2 GLN A 18 67.338 22.663 15.760 1.00 0.00 N
|
| 158 |
+
ATOM 157 OE1 GLN A 18 65.182 22.031 15.874 1.00 0.00 O
|
| 159 |
+
ATOM 158 N LEU A 19 61.911 26.307 17.418 1.00 0.00 N
|
| 160 |
+
ATOM 159 CA LEU A 19 60.500 26.306 17.790 1.00 0.00 C
|
| 161 |
+
ATOM 160 C LEU A 19 59.826 27.606 17.366 1.00 0.00 C
|
| 162 |
+
ATOM 161 CB LEU A 19 60.344 26.106 19.300 1.00 0.00 C
|
| 163 |
+
ATOM 162 O LEU A 19 58.607 27.645 17.175 1.00 0.00 O
|
| 164 |
+
ATOM 163 CG LEU A 19 60.427 24.664 19.805 1.00 0.00 C
|
| 165 |
+
ATOM 164 CD1 LEU A 19 60.626 24.642 21.316 1.00 0.00 C
|
| 166 |
+
ATOM 165 CD2 LEU A 19 59.175 23.887 19.414 1.00 0.00 C
|
| 167 |
+
ATOM 166 N LEU A 20 60.598 28.692 17.178 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA LEU A 20 60.022 29.974 16.783 1.00 0.00 C
|
| 169 |
+
ATOM 168 C LEU A 20 60.052 30.139 15.268 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB LEU A 20 60.776 31.127 17.450 1.00 0.00 C
|
| 171 |
+
ATOM 170 O LEU A 20 59.522 31.118 14.736 1.00 0.00 O
|
| 172 |
+
ATOM 171 CG LEU A 20 60.618 31.255 18.966 1.00 0.00 C
|
| 173 |
+
ATOM 172 CD1 LEU A 20 61.542 32.342 19.506 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 LEU A 20 59.167 31.551 19.330 1.00 0.00 C
|
| 175 |
+
ATOM 174 N ALA A 21 60.715 29.261 14.520 1.00 0.00 N
|
| 176 |
+
ATOM 175 CA ALA A 21 60.764 29.301 13.061 1.00 0.00 C
|
| 177 |
+
ATOM 176 C ALA A 21 59.382 29.072 12.459 1.00 0.00 C
|
| 178 |
+
ATOM 177 CB ALA A 21 61.750 28.261 12.533 1.00 0.00 C
|
| 179 |
+
ATOM 178 O ALA A 21 58.506 28.487 13.103 1.00 0.00 O
|
| 180 |
+
ATOM 179 N PRO A 22 59.270 29.559 11.187 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA PRO A 22 58.041 29.284 10.439 1.00 0.00 C
|
| 182 |
+
ATOM 181 C PRO A 22 57.810 27.792 10.213 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB PRO A 22 58.266 30.010 9.111 1.00 0.00 C
|
| 184 |
+
ATOM 183 O PRO A 22 58.768 27.035 10.032 1.00 0.00 O
|
| 185 |
+
ATOM 184 CG PRO A 22 59.331 31.017 9.401 1.00 0.00 C
|
| 186 |
+
ATOM 185 CD PRO A 22 60.217 30.476 10.486 1.00 0.00 C
|
| 187 |
+
ATOM 186 N GLY A 23 56.784 27.201 10.707 1.00 0.00 N
|
| 188 |
+
ATOM 187 CA GLY A 23 56.331 25.822 10.634 1.00 0.00 C
|
| 189 |
+
ATOM 188 C GLY A 23 55.894 25.265 11.976 1.00 0.00 C
|
| 190 |
+
ATOM 189 O GLY A 23 55.269 24.205 12.040 1.00 0.00 O
|
| 191 |
+
ATOM 190 N ASN A 24 56.313 25.978 12.952 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ASN A 24 55.882 25.588 14.291 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ASN A 24 54.824 26.542 14.838 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ASN A 24 57.078 25.519 15.241 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ASN A 24 54.799 27.721 14.478 1.00 0.00 O
|
| 196 |
+
ATOM 195 CG ASN A 24 58.050 24.414 14.876 1.00 0.00 C
|
| 197 |
+
ATOM 196 ND2 ASN A 24 59.176 24.787 14.279 1.00 0.00 N
|
| 198 |
+
ATOM 197 OD1 ASN A 24 57.792 23.234 15.129 1.00 0.00 O
|
| 199 |
+
ATOM 198 N THR A 25 53.864 25.975 15.534 1.00 0.00 N
|
| 200 |
+
ATOM 199 CA THR A 25 52.778 26.742 16.134 1.00 0.00 C
|
| 201 |
+
ATOM 200 C THR A 25 52.743 26.538 17.646 1.00 0.00 C
|
| 202 |
+
ATOM 201 CB THR A 25 51.417 26.351 15.529 1.00 0.00 C
|
| 203 |
+
ATOM 202 O THR A 25 53.581 25.824 18.201 1.00 0.00 O
|
| 204 |
+
ATOM 203 CG2 THR A 25 51.412 26.542 14.016 1.00 0.00 C
|
| 205 |
+
ATOM 204 OG1 THR A 25 51.146 24.976 15.828 1.00 0.00 O
|
| 206 |
+
ATOM 205 N HIS A 26 51.782 27.268 18.179 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA HIS A 26 51.494 27.079 19.595 1.00 0.00 C
|
| 208 |
+
ATOM 207 C HIS A 26 51.353 25.599 19.936 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB HIS A 26 50.222 27.832 19.988 1.00 0.00 C
|
| 210 |
+
ATOM 209 O HIS A 26 50.604 24.875 19.277 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG HIS A 26 49.903 27.749 21.447 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD2 HIS A 26 49.020 26.976 22.122 1.00 0.00 C
|
| 213 |
+
ATOM 212 ND1 HIS A 26 50.529 28.533 22.392 1.00 0.00 N
|
| 214 |
+
ATOM 213 CE1 HIS A 26 50.044 28.244 23.587 1.00 0.00 C
|
| 215 |
+
ATOM 214 NE2 HIS A 26 49.126 27.302 23.451 1.00 0.00 N
|
| 216 |
+
ATOM 215 N GLY A 27 52.179 25.131 20.913 1.00 0.00 N
|
| 217 |
+
ATOM 216 CA GLY A 27 52.107 23.744 21.344 1.00 0.00 C
|
| 218 |
+
ATOM 217 C GLY A 27 53.167 22.866 20.707 1.00 0.00 C
|
| 219 |
+
ATOM 218 O GLY A 27 53.325 21.702 21.084 1.00 0.00 O
|
| 220 |
+
ATOM 219 N SER A 28 53.827 23.377 19.651 1.00 0.00 N
|
| 221 |
+
ATOM 220 CA SER A 28 54.967 22.634 19.122 1.00 0.00 C
|
| 222 |
+
ATOM 221 C SER A 28 56.046 22.449 20.183 1.00 0.00 C
|
| 223 |
+
ATOM 222 CB SER A 28 55.554 23.349 17.904 1.00 0.00 C
|
| 224 |
+
ATOM 223 O SER A 28 56.364 23.382 20.923 1.00 0.00 O
|
| 225 |
+
ATOM 224 OG SER A 28 54.603 23.419 16.855 1.00 0.00 O
|
| 226 |
+
ATOM 225 N PHE A 29 56.615 21.251 20.225 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA PHE A 29 57.498 20.973 21.351 1.00 0.00 C
|
| 228 |
+
ATOM 227 C PHE A 29 58.651 20.073 20.926 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB PHE A 29 56.720 20.322 22.499 1.00 0.00 C
|
| 230 |
+
ATOM 229 O PHE A 29 58.596 19.441 19.868 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG PHE A 29 56.240 18.929 22.193 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD1 PHE A 29 55.046 18.724 21.511 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD2 PHE A 29 56.981 17.823 22.588 1.00 0.00 C
|
| 234 |
+
ATOM 233 CE1 PHE A 29 54.599 17.437 21.226 1.00 0.00 C
|
| 235 |
+
ATOM 234 CE2 PHE A 29 56.541 16.533 22.307 1.00 0.00 C
|
| 236 |
+
ATOM 235 CZ PHE A 29 55.349 16.342 21.627 1.00 0.00 C
|
| 237 |
+
ATOM 236 N LEU A 30 59.643 19.948 21.673 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA LEU A 30 60.727 18.979 21.565 1.00 0.00 C
|
| 239 |
+
ATOM 238 C LEU A 30 61.330 18.681 22.933 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB LEU A 30 61.814 19.494 20.618 1.00 0.00 C
|
| 241 |
+
ATOM 240 O LEU A 30 61.152 19.454 23.876 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG LEU A 30 62.452 20.836 20.983 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD1 LEU A 30 63.491 20.647 22.083 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD2 LEU A 30 63.080 21.482 19.753 1.00 0.00 C
|
| 245 |
+
ATOM 244 N ILE A 31 61.898 17.604 23.098 1.00 0.00 N
|
| 246 |
+
ATOM 245 CA ILE A 31 62.652 17.190 24.276 1.00 0.00 C
|
| 247 |
+
ATOM 246 C ILE A 31 64.134 17.073 23.925 1.00 0.00 C
|
| 248 |
+
ATOM 247 CB ILE A 31 62.128 15.851 24.841 1.00 0.00 C
|
| 249 |
+
ATOM 248 O ILE A 31 64.490 16.504 22.892 1.00 0.00 O
|
| 250 |
+
ATOM 249 CG1 ILE A 31 60.703 16.020 25.381 1.00 0.00 C
|
| 251 |
+
ATOM 250 CG2 ILE A 31 63.067 15.320 25.929 1.00 0.00 C
|
| 252 |
+
ATOM 251 CD1 ILE A 31 60.089 14.736 25.919 1.00 0.00 C
|
| 253 |
+
ATOM 252 N ARG A 32 64.931 17.626 24.728 1.00 0.00 N
|
| 254 |
+
ATOM 253 CA ARG A 32 66.374 17.645 24.507 1.00 0.00 C
|
| 255 |
+
ATOM 254 C ARG A 32 67.126 17.251 25.774 1.00 0.00 C
|
| 256 |
+
ATOM 255 CB ARG A 32 66.828 19.028 24.036 1.00 0.00 C
|
| 257 |
+
ATOM 256 O ARG A 32 66.549 17.228 26.864 1.00 0.00 O
|
| 258 |
+
ATOM 257 CG ARG A 32 66.412 20.161 24.960 1.00 0.00 C
|
| 259 |
+
ATOM 258 CD ARG A 32 66.756 21.523 24.372 1.00 0.00 C
|
| 260 |
+
ATOM 259 NE ARG A 32 66.347 22.610 25.258 1.00 0.00 N
|
| 261 |
+
ATOM 260 NH1 ARG A 32 68.154 22.406 26.682 1.00 0.00 N
|
| 262 |
+
ATOM 261 NH2 ARG A 32 66.559 24.006 27.070 1.00 0.00 N
|
| 263 |
+
ATOM 262 CZ ARG A 32 67.021 23.004 26.335 1.00 0.00 C
|
| 264 |
+
ATOM 263 N GLU A 33 68.382 16.950 25.631 1.00 0.00 N
|
| 265 |
+
ATOM 264 CA GLU A 33 69.236 16.736 26.794 1.00 0.00 C
|
| 266 |
+
ATOM 265 C GLU A 33 69.530 18.050 27.512 1.00 0.00 C
|
| 267 |
+
ATOM 266 CB GLU A 33 70.545 16.058 26.383 1.00 0.00 C
|
| 268 |
+
ATOM 267 O GLU A 33 69.697 19.090 26.872 1.00 0.00 O
|
| 269 |
+
ATOM 268 CG GLU A 33 70.374 14.614 25.932 1.00 0.00 C
|
| 270 |
+
ATOM 269 CD GLU A 33 71.687 13.939 25.568 1.00 0.00 C
|
| 271 |
+
ATOM 270 OE1 GLU A 33 72.732 14.628 25.522 1.00 0.00 O
|
| 272 |
+
ATOM 271 OE2 GLU A 33 71.672 12.712 25.326 1.00 0.00 O
|
| 273 |
+
ATOM 272 N SER A 34 69.457 17.962 28.770 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA SER A 34 69.790 19.145 29.556 1.00 0.00 C
|
| 275 |
+
ATOM 274 C SER A 34 71.276 19.472 29.461 1.00 0.00 C
|
| 276 |
+
ATOM 275 CB SER A 34 69.396 18.944 31.020 1.00 0.00 C
|
| 277 |
+
ATOM 276 O SER A 34 72.121 18.577 29.551 1.00 0.00 O
|
| 278 |
+
ATOM 277 OG SER A 34 69.831 20.036 31.812 1.00 0.00 O
|
| 279 |
+
ATOM 278 N GLU A 35 71.554 20.731 29.289 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA GLU A 35 72.951 21.156 29.276 1.00 0.00 C
|
| 281 |
+
ATOM 280 C GLU A 35 73.487 21.336 30.693 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB GLU A 35 73.112 22.456 28.483 1.00 0.00 C
|
| 283 |
+
ATOM 282 O GLU A 35 74.689 21.209 30.929 1.00 0.00 O
|
| 284 |
+
ATOM 283 CG GLU A 35 72.780 22.319 27.004 1.00 0.00 C
|
| 285 |
+
ATOM 284 CD GLU A 35 72.885 23.630 26.241 1.00 0.00 C
|
| 286 |
+
ATOM 285 OE1 GLU A 35 72.034 24.524 26.450 1.00 0.00 O
|
| 287 |
+
ATOM 286 OE2 GLU A 35 73.827 23.765 25.428 1.00 0.00 O
|
| 288 |
+
ATOM 287 N SER A 36 72.630 21.537 31.615 1.00 0.00 N
|
| 289 |
+
ATOM 288 CA SER A 36 73.078 21.910 32.953 1.00 0.00 C
|
| 290 |
+
ATOM 289 C SER A 36 73.177 20.691 33.863 1.00 0.00 C
|
| 291 |
+
ATOM 290 CB SER A 36 72.130 22.941 33.566 1.00 0.00 C
|
| 292 |
+
ATOM 291 O SER A 36 73.933 20.697 34.836 1.00 0.00 O
|
| 293 |
+
ATOM 292 OG SER A 36 70.829 22.399 33.721 1.00 0.00 O
|
| 294 |
+
ATOM 293 N THR A 37 72.336 19.733 33.564 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA THR A 37 72.275 18.539 34.399 1.00 0.00 C
|
| 296 |
+
ATOM 295 C THR A 37 72.477 17.280 33.561 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB THR A 37 70.932 18.450 35.148 1.00 0.00 C
|
| 298 |
+
ATOM 297 O THR A 37 71.640 16.949 32.718 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG2 THR A 37 70.957 17.339 36.192 1.00 0.00 C
|
| 300 |
+
ATOM 299 OG1 THR A 37 70.671 19.698 35.801 1.00 0.00 O
|
| 301 |
+
ATOM 300 N ALA A 38 73.566 16.621 33.782 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA ALA A 38 73.885 15.396 33.053 1.00 0.00 C
|
| 303 |
+
ATOM 302 C ALA A 38 72.827 14.323 33.295 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB ALA A 38 75.263 14.880 33.457 1.00 0.00 C
|
| 305 |
+
ATOM 304 O ALA A 38 72.415 14.093 34.434 1.00 0.00 O
|
| 306 |
+
ATOM 305 N GLY A 39 72.411 13.780 32.219 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA GLY A 39 71.473 12.672 32.313 1.00 0.00 C
|
| 308 |
+
ATOM 307 C GLY A 39 70.026 13.120 32.388 1.00 0.00 C
|
| 309 |
+
ATOM 308 O GLY A 39 69.113 12.290 32.393 1.00 0.00 O
|
| 310 |
+
ATOM 309 N SER A 40 69.806 14.425 32.577 1.00 0.00 N
|
| 311 |
+
ATOM 310 CA SER A 40 68.452 14.965 32.624 1.00 0.00 C
|
| 312 |
+
ATOM 311 C SER A 40 68.023 15.502 31.263 1.00 0.00 C
|
| 313 |
+
ATOM 312 CB SER A 40 68.353 16.074 33.673 1.00 0.00 C
|
| 314 |
+
ATOM 313 O SER A 40 68.848 15.644 30.358 1.00 0.00 O
|
| 315 |
+
ATOM 314 OG SER A 40 68.628 15.567 34.968 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PHE A 41 66.795 15.745 31.082 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PHE A 41 66.228 16.252 29.839 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PHE A 41 65.479 17.558 30.078 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PHE A 41 65.288 15.216 29.212 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PHE A 41 65.233 17.938 31.225 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PHE A 41 65.947 13.893 28.927 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD1 PHE A 41 66.748 13.728 27.804 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD2 PHE A 41 65.766 12.815 29.784 1.00 0.00 C
|
| 324 |
+
ATOM 323 CE1 PHE A 41 67.359 12.504 27.537 1.00 0.00 C
|
| 325 |
+
ATOM 324 CE2 PHE A 41 66.374 11.590 29.524 1.00 0.00 C
|
| 326 |
+
ATOM 325 CZ PHE A 41 67.169 11.437 28.400 1.00 0.00 C
|
| 327 |
+
ATOM 326 N CYS A 42 65.127 18.233 29.059 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA CYS A 42 64.311 19.442 29.085 1.00 0.00 C
|
| 329 |
+
ATOM 328 C CYS A 42 63.220 19.386 28.022 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB CYS A 42 65.180 20.681 28.872 1.00 0.00 C
|
| 331 |
+
ATOM 330 O CYS A 42 63.460 18.932 26.903 1.00 0.00 O
|
| 332 |
+
ATOM 331 SG CYS A 42 66.339 20.997 30.221 1.00 0.00 S
|
| 333 |
+
ATOM 332 N LEU A 43 62.090 19.728 28.415 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA LEU A 43 60.973 19.967 27.507 1.00 0.00 C
|
| 335 |
+
ATOM 334 C LEU A 43 60.918 21.433 27.088 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB LEU A 43 59.651 19.563 28.164 1.00 0.00 C
|
| 337 |
+
ATOM 336 O LEU A 43 60.887 22.324 27.938 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG LEU A 43 58.374 19.966 27.425 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD1 LEU A 43 58.249 19.189 26.119 1.00 0.00 C
|
| 340 |
+
ATOM 339 CD2 LEU A 43 57.151 19.741 28.307 1.00 0.00 C
|
| 341 |
+
ATOM 340 N SER A 44 60.950 21.718 25.833 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA SER A 44 60.770 23.052 25.271 1.00 0.00 C
|
| 343 |
+
ATOM 342 C SER A 44 59.498 23.131 24.432 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB SER A 44 61.977 23.442 24.418 1.00 0.00 C
|
| 345 |
+
ATOM 344 O SER A 44 59.278 22.300 23.549 1.00 0.00 O
|
| 346 |
+
ATOM 345 OG SER A 44 63.166 23.426 25.191 1.00 0.00 O
|
| 347 |
+
ATOM 346 N VAL A 45 58.699 24.094 24.701 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA VAL A 45 57.417 24.177 24.009 1.00 0.00 C
|
| 349 |
+
ATOM 348 C VAL A 45 57.117 25.631 23.651 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB VAL A 45 56.271 23.591 24.862 1.00 0.00 C
|
| 351 |
+
ATOM 350 O VAL A 45 57.374 26.538 24.445 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG1 VAL A 45 56.164 24.323 26.199 1.00 0.00 C
|
| 353 |
+
ATOM 352 CG2 VAL A 45 54.948 23.664 24.102 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ARG A 46 56.591 25.835 22.418 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ARG A 46 56.189 27.156 21.945 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ARG A 46 54.846 27.566 22.541 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ARG A 46 56.113 27.182 20.417 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ARG A 46 53.874 26.810 22.473 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ARG A 46 55.782 28.548 19.839 1.00 0.00 C
|
| 360 |
+
ATOM 359 CD ARG A 46 55.952 28.577 18.327 1.00 0.00 C
|
| 361 |
+
ATOM 360 NE ARG A 46 55.561 29.866 17.765 1.00 0.00 N
|
| 362 |
+
ATOM 361 NH1 ARG A 46 56.267 29.380 15.620 1.00 0.00 N
|
| 363 |
+
ATOM 362 NH2 ARG A 46 55.329 31.417 16.088 1.00 0.00 N
|
| 364 |
+
ATOM 363 CZ ARG A 46 55.719 30.218 16.492 1.00 0.00 C
|
| 365 |
+
ATOM 364 N ASP A 47 54.884 28.711 23.193 1.00 0.00 N
|
| 366 |
+
ATOM 365 CA ASP A 47 53.690 29.273 23.816 1.00 0.00 C
|
| 367 |
+
ATOM 366 C ASP A 47 53.478 30.724 23.391 1.00 0.00 C
|
| 368 |
+
ATOM 367 CB ASP A 47 53.786 29.180 25.340 1.00 0.00 C
|
| 369 |
+
ATOM 368 O ASP A 47 54.339 31.316 22.736 1.00 0.00 O
|
| 370 |
+
ATOM 369 CG ASP A 47 52.440 29.329 26.030 1.00 0.00 C
|
| 371 |
+
ATOM 370 OD1 ASP A 47 51.395 29.252 25.350 1.00 0.00 O
|
| 372 |
+
ATOM 371 OD2 ASP A 47 52.426 29.529 27.263 1.00 0.00 O
|
| 373 |
+
ATOM 372 N PHE A 48 52.335 31.209 23.636 1.00 0.00 N
|
| 374 |
+
ATOM 373 CA PHE A 48 52.022 32.612 23.391 1.00 0.00 C
|
| 375 |
+
ATOM 374 C PHE A 48 51.799 33.355 24.702 1.00 0.00 C
|
| 376 |
+
ATOM 375 CB PHE A 48 50.784 32.741 22.498 1.00 0.00 C
|
| 377 |
+
ATOM 376 O PHE A 48 51.018 32.914 25.547 1.00 0.00 O
|
| 378 |
+
ATOM 377 CG PHE A 48 50.455 34.158 22.115 1.00 0.00 C
|
| 379 |
+
ATOM 378 CD1 PHE A 48 51.152 34.796 21.095 1.00 0.00 C
|
| 380 |
+
ATOM 379 CD2 PHE A 48 49.450 34.853 22.774 1.00 0.00 C
|
| 381 |
+
ATOM 380 CE1 PHE A 48 50.850 36.108 20.738 1.00 0.00 C
|
| 382 |
+
ATOM 381 CE2 PHE A 48 49.144 36.165 22.424 1.00 0.00 C
|
| 383 |
+
ATOM 382 CZ PHE A 48 49.844 36.790 21.406 1.00 0.00 C
|
| 384 |
+
ATOM 383 N ASP A 49 52.683 34.343 24.966 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA ASP A 49 52.581 35.232 26.120 1.00 0.00 C
|
| 386 |
+
ATOM 385 C ASP A 49 51.975 36.577 25.725 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB ASP A 49 53.957 35.443 26.758 1.00 0.00 C
|
| 388 |
+
ATOM 387 O ASP A 49 52.394 37.188 24.740 1.00 0.00 O
|
| 389 |
+
ATOM 388 CG ASP A 49 53.907 36.318 27.997 1.00 0.00 C
|
| 390 |
+
ATOM 389 OD1 ASP A 49 54.066 37.553 27.879 1.00 0.00 O
|
| 391 |
+
ATOM 390 OD2 ASP A 49 53.710 35.770 29.102 1.00 0.00 O
|
| 392 |
+
ATOM 391 N GLN A 50 50.908 37.046 26.420 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA GLN A 50 50.177 38.258 26.063 1.00 0.00 C
|
| 394 |
+
ATOM 393 C GLN A 50 51.105 39.467 26.009 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB GLN A 50 49.042 38.512 27.057 1.00 0.00 C
|
| 396 |
+
ATOM 395 O GLN A 50 50.914 40.368 25.190 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG GLN A 50 47.885 37.530 26.934 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD GLN A 50 46.714 37.888 27.830 1.00 0.00 C
|
| 399 |
+
ATOM 398 NE2 GLN A 50 45.599 37.184 27.658 1.00 0.00 N
|
| 400 |
+
ATOM 399 OE1 GLN A 50 46.810 38.788 28.669 1.00 0.00 O
|
| 401 |
+
ATOM 400 N ASN A 51 52.096 39.446 26.772 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA ASN A 51 52.990 40.595 26.869 1.00 0.00 C
|
| 403 |
+
ATOM 402 C ASN A 51 54.180 40.460 25.924 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB ASN A 51 53.473 40.778 28.309 1.00 0.00 C
|
| 405 |
+
ATOM 404 O ASN A 51 54.706 41.461 25.435 1.00 0.00 O
|
| 406 |
+
ATOM 405 CG ASN A 51 52.351 41.151 29.258 1.00 0.00 C
|
| 407 |
+
ATOM 406 ND2 ASN A 51 52.416 40.641 30.482 1.00 0.00 N
|
| 408 |
+
ATOM 407 OD1 ASN A 51 51.434 41.892 28.894 1.00 0.00 O
|
| 409 |
+
ATOM 408 N GLN A 52 54.628 39.282 25.631 1.00 0.00 N
|
| 410 |
+
ATOM 409 CA GLN A 52 55.877 39.051 24.915 1.00 0.00 C
|
| 411 |
+
ATOM 410 C GLN A 52 55.616 38.473 23.526 1.00 0.00 C
|
| 412 |
+
ATOM 411 CB GLN A 52 56.788 38.114 25.710 1.00 0.00 C
|
| 413 |
+
ATOM 412 O GLN A 52 56.504 38.473 22.671 1.00 0.00 O
|
| 414 |
+
ATOM 413 CG GLN A 52 57.267 38.699 27.031 1.00 0.00 C
|
| 415 |
+
ATOM 414 CD GLN A 52 58.147 37.740 27.813 1.00 0.00 C
|
| 416 |
+
ATOM 415 NE2 GLN A 52 59.140 38.281 28.510 1.00 0.00 N
|
| 417 |
+
ATOM 416 OE1 GLN A 52 57.934 36.524 27.791 1.00 0.00 O
|
| 418 |
+
ATOM 417 N GLY A 53 54.319 38.091 23.325 1.00 0.00 N
|
| 419 |
+
ATOM 418 CA GLY A 53 54.062 37.364 22.091 1.00 0.00 C
|
| 420 |
+
ATOM 419 C GLY A 53 54.525 35.920 22.143 1.00 0.00 C
|
| 421 |
+
ATOM 420 O GLY A 53 54.427 35.267 23.183 1.00 0.00 O
|
| 422 |
+
ATOM 421 N GLU A 54 54.987 35.440 21.020 1.00 0.00 N
|
| 423 |
+
ATOM 422 CA GLU A 54 55.454 34.060 20.941 1.00 0.00 C
|
| 424 |
+
ATOM 423 C GLU A 54 56.717 33.856 21.772 1.00 0.00 C
|
| 425 |
+
ATOM 424 CB GLU A 54 55.711 33.662 19.486 1.00 0.00 C
|
| 426 |
+
ATOM 425 O GLU A 54 57.662 34.641 21.678 1.00 0.00 O
|
| 427 |
+
ATOM 426 CG GLU A 54 54.472 33.718 18.604 1.00 0.00 C
|
| 428 |
+
ATOM 427 CD GLU A 54 53.468 32.619 18.910 1.00 0.00 C
|
| 429 |
+
ATOM 428 OE1 GLU A 54 53.819 31.659 19.633 1.00 0.00 O
|
| 430 |
+
ATOM 429 OE2 GLU A 54 52.319 32.718 18.422 1.00 0.00 O
|
| 431 |
+
ATOM 430 N VAL A 55 56.667 32.811 22.587 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA VAL A 55 57.807 32.513 23.446 1.00 0.00 C
|
| 433 |
+
ATOM 432 C VAL A 55 57.989 31.001 23.558 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB VAL A 55 57.640 33.136 24.850 1.00 0.00 C
|
| 435 |
+
ATOM 434 O VAL A 55 57.093 30.233 23.199 1.00 0.00 O
|
| 436 |
+
ATOM 435 CG1 VAL A 55 57.573 34.660 24.760 1.00 0.00 C
|
| 437 |
+
ATOM 436 CG2 VAL A 55 56.392 32.581 25.534 1.00 0.00 C
|
| 438 |
+
ATOM 437 N VAL A 56 59.103 30.618 23.935 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA VAL A 56 59.367 29.213 24.225 1.00 0.00 C
|
| 440 |
+
ATOM 439 C VAL A 56 59.562 29.022 25.727 1.00 0.00 C
|
| 441 |
+
ATOM 440 CB VAL A 56 60.606 28.699 23.457 1.00 0.00 C
|
| 442 |
+
ATOM 441 O VAL A 56 60.364 29.723 26.350 1.00 0.00 O
|
| 443 |
+
ATOM 442 CG1 VAL A 56 60.897 27.243 23.815 1.00 0.00 C
|
| 444 |
+
ATOM 443 CG2 VAL A 56 60.402 28.852 21.951 1.00 0.00 C
|
| 445 |
+
ATOM 444 N LYS A 57 58.849 28.158 26.333 1.00 0.00 N
|
| 446 |
+
ATOM 445 CA LYS A 57 58.995 27.791 27.738 1.00 0.00 C
|
| 447 |
+
ATOM 446 C LYS A 57 59.802 26.504 27.890 1.00 0.00 C
|
| 448 |
+
ATOM 447 CB LYS A 57 57.625 27.629 28.398 1.00 0.00 C
|
| 449 |
+
ATOM 448 O LYS A 57 59.641 25.568 27.104 1.00 0.00 O
|
| 450 |
+
ATOM 449 CG LYS A 57 56.741 28.865 28.300 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD LYS A 57 57.287 30.010 29.143 1.00 0.00 C
|
| 452 |
+
ATOM 451 CE LYS A 57 56.366 31.221 29.105 1.00 0.00 C
|
| 453 |
+
ATOM 452 NZ LYS A 57 56.861 32.323 29.985 1.00 0.00 N
|
| 454 |
+
ATOM 453 N HIS A 58 60.615 26.468 28.852 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA HIS A 58 61.472 25.319 29.123 1.00 0.00 C
|
| 456 |
+
ATOM 455 C HIS A 58 61.145 24.695 30.475 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB HIS A 58 62.945 25.727 29.076 1.00 0.00 C
|
| 458 |
+
ATOM 457 O HIS A 58 61.034 25.402 31.479 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG HIS A 58 63.330 26.442 27.820 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD2 HIS A 58 63.423 27.763 27.542 1.00 0.00 C
|
| 461 |
+
ATOM 460 ND1 HIS A 58 63.674 25.778 26.662 1.00 0.00 N
|
| 462 |
+
ATOM 461 CE1 HIS A 58 63.962 26.665 25.723 1.00 0.00 C
|
| 463 |
+
ATOM 462 NE2 HIS A 58 63.818 27.877 26.232 1.00 0.00 N
|
| 464 |
+
ATOM 463 N TYR A 59 60.955 23.447 30.447 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA TYR A 59 60.678 22.700 31.669 1.00 0.00 C
|
| 466 |
+
ATOM 465 C TYR A 59 61.712 21.600 31.882 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB TYR A 59 59.273 22.093 31.623 1.00 0.00 C
|
| 468 |
+
ATOM 467 O TYR A 59 61.911 20.750 31.011 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG TYR A 59 58.174 23.120 31.484 1.00 0.00 C
|
| 470 |
+
ATOM 469 CD1 TYR A 59 57.619 23.730 32.607 1.00 0.00 C
|
| 471 |
+
ATOM 470 CD2 TYR A 59 57.687 23.478 30.232 1.00 0.00 C
|
| 472 |
+
ATOM 471 CE1 TYR A 59 56.605 24.673 32.485 1.00 0.00 C
|
| 473 |
+
ATOM 472 CE2 TYR A 59 56.674 24.422 30.098 1.00 0.00 C
|
| 474 |
+
ATOM 473 OH TYR A 59 55.136 25.947 31.102 1.00 0.00 O
|
| 475 |
+
ATOM 474 CZ TYR A 59 56.140 25.013 31.228 1.00 0.00 C
|
| 476 |
+
ATOM 475 N LYS A 60 62.321 21.598 33.003 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA LYS A 60 63.249 20.518 33.326 1.00 0.00 C
|
| 478 |
+
ATOM 477 C LYS A 60 62.507 19.204 33.554 1.00 0.00 C
|
| 479 |
+
ATOM 478 CB LYS A 60 64.078 20.874 34.561 1.00 0.00 C
|
| 480 |
+
ATOM 479 O LYS A 60 61.523 19.162 34.297 1.00 0.00 O
|
| 481 |
+
ATOM 480 CG LYS A 60 65.223 19.910 34.837 1.00 0.00 C
|
| 482 |
+
ATOM 481 CD LYS A 60 66.143 20.435 35.932 1.00 0.00 C
|
| 483 |
+
ATOM 482 CE LYS A 60 67.341 19.519 36.142 1.00 0.00 C
|
| 484 |
+
ATOM 483 NZ LYS A 60 68.302 20.083 37.137 1.00 0.00 N
|
| 485 |
+
ATOM 484 N ILE A 61 62.974 18.126 32.874 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA ILE A 61 62.518 16.765 33.135 1.00 0.00 C
|
| 487 |
+
ATOM 486 C ILE A 61 63.532 16.042 34.019 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB ILE A 61 62.298 15.981 31.822 1.00 0.00 C
|
| 489 |
+
ATOM 488 O ILE A 61 64.669 15.807 33.606 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG1 ILE A 61 61.287 16.709 30.929 1.00 0.00 C
|
| 491 |
+
ATOM 490 CG2 ILE A 61 61.836 14.551 32.117 1.00 0.00 C
|
| 492 |
+
ATOM 491 CD1 ILE A 61 61.265 16.216 29.488 1.00 0.00 C
|
| 493 |
+
ATOM 492 N ARG A 62 63.083 15.720 35.182 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA ARG A 62 63.964 15.064 36.144 1.00 0.00 C
|
| 495 |
+
ATOM 494 C ARG A 62 63.732 13.556 36.160 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB ARG A 62 63.753 15.640 37.546 1.00 0.00 C
|
| 497 |
+
ATOM 496 O ARG A 62 62.649 13.086 35.804 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG ARG A 62 64.052 17.128 37.651 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD ARG A 62 63.782 17.659 39.051 1.00 0.00 C
|
| 500 |
+
ATOM 499 NE ARG A 62 64.067 19.088 39.151 1.00 0.00 N
|
| 501 |
+
ATOM 500 NH1 ARG A 62 63.222 19.319 41.288 1.00 0.00 N
|
| 502 |
+
ATOM 501 NH2 ARG A 62 64.098 21.133 40.194 1.00 0.00 N
|
| 503 |
+
ATOM 502 CZ ARG A 62 63.795 19.844 40.211 1.00 0.00 C
|
| 504 |
+
ATOM 503 N ASN A 63 64.771 12.844 36.537 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA ASN A 63 64.726 11.392 36.675 1.00 0.00 C
|
| 506 |
+
ATOM 505 C ASN A 63 64.463 10.975 38.119 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB ASN A 63 66.025 10.764 36.169 1.00 0.00 C
|
| 508 |
+
ATOM 507 O ASN A 63 64.952 11.612 39.053 1.00 0.00 O
|
| 509 |
+
ATOM 508 CG ASN A 63 66.343 11.152 34.738 1.00 0.00 C
|
| 510 |
+
ATOM 509 ND2 ASN A 63 67.617 11.407 34.463 1.00 0.00 N
|
| 511 |
+
ATOM 510 OD1 ASN A 63 65.451 11.223 33.888 1.00 0.00 O
|
| 512 |
+
ATOM 511 N LEU A 64 63.637 9.984 38.249 1.00 0.00 N
|
| 513 |
+
ATOM 512 CA LEU A 64 63.495 9.348 39.555 1.00 0.00 C
|
| 514 |
+
ATOM 513 C LEU A 64 64.651 8.390 39.821 1.00 0.00 C
|
| 515 |
+
ATOM 514 CB LEU A 64 62.163 8.597 39.642 1.00 0.00 C
|
| 516 |
+
ATOM 515 O LEU A 64 65.216 7.817 38.887 1.00 0.00 O
|
| 517 |
+
ATOM 516 CG LEU A 64 60.898 9.455 39.619 1.00 0.00 C
|
| 518 |
+
ATOM 517 CD1 LEU A 64 59.670 8.583 39.381 1.00 0.00 C
|
| 519 |
+
ATOM 518 CD2 LEU A 64 60.760 10.240 40.919 1.00 0.00 C
|
| 520 |
+
ATOM 519 N ASP A 65 65.070 8.217 41.081 1.00 0.00 N
|
| 521 |
+
ATOM 520 CA ASP A 65 66.155 7.308 41.437 1.00 0.00 C
|
| 522 |
+
ATOM 521 C ASP A 65 65.855 5.886 40.971 1.00 0.00 C
|
| 523 |
+
ATOM 522 CB ASP A 65 66.395 7.327 42.948 1.00 0.00 C
|
| 524 |
+
ATOM 523 O ASP A 65 66.753 5.174 40.517 1.00 0.00 O
|
| 525 |
+
ATOM 524 CG ASP A 65 66.993 8.635 43.438 1.00 0.00 C
|
| 526 |
+
ATOM 525 OD1 ASP A 65 67.615 9.361 42.632 1.00 0.00 O
|
| 527 |
+
ATOM 526 OD2 ASP A 65 66.842 8.941 44.640 1.00 0.00 O
|
| 528 |
+
ATOM 527 N ASN A 66 64.561 5.488 41.096 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA ASN A 66 64.168 4.124 40.759 1.00 0.00 C
|
| 530 |
+
ATOM 529 C ASN A 66 63.720 4.012 39.305 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB ASN A 66 63.060 3.637 41.696 1.00 0.00 C
|
| 532 |
+
ATOM 531 O ASN A 66 63.122 3.010 38.911 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG ASN A 66 61.831 4.524 41.654 1.00 0.00 C
|
| 534 |
+
ATOM 533 ND2 ASN A 66 60.772 4.101 42.337 1.00 0.00 N
|
| 535 |
+
ATOM 534 OD1 ASN A 66 61.831 5.577 41.014 1.00 0.00 O
|
| 536 |
+
ATOM 535 N GLY A 67 64.086 4.929 38.550 1.00 0.00 N
|
| 537 |
+
ATOM 536 CA GLY A 67 63.608 4.902 37.176 1.00 0.00 C
|
| 538 |
+
ATOM 537 C GLY A 67 62.301 5.648 36.983 1.00 0.00 C
|
| 539 |
+
ATOM 538 O GLY A 67 61.463 5.686 37.887 1.00 0.00 O
|
| 540 |
+
ATOM 539 N GLY A 68 62.180 6.429 35.953 1.00 0.00 N
|
| 541 |
+
ATOM 540 CA GLY A 68 61.036 7.263 35.621 1.00 0.00 C
|
| 542 |
+
ATOM 541 C GLY A 68 61.379 8.737 35.523 1.00 0.00 C
|
| 543 |
+
ATOM 542 O GLY A 68 62.491 9.145 35.866 1.00 0.00 O
|
| 544 |
+
ATOM 543 N PHE A 69 60.394 9.485 35.085 1.00 0.00 N
|
| 545 |
+
ATOM 544 CA PHE A 69 60.635 10.890 34.780 1.00 0.00 C
|
| 546 |
+
ATOM 545 C PHE A 69 59.504 11.762 35.312 1.00 0.00 C
|
| 547 |
+
ATOM 546 CB PHE A 69 60.790 11.095 33.269 1.00 0.00 C
|
| 548 |
+
ATOM 547 O PHE A 69 58.376 11.294 35.472 1.00 0.00 O
|
| 549 |
+
ATOM 548 CG PHE A 69 61.960 10.358 32.674 1.00 0.00 C
|
| 550 |
+
ATOM 549 CD1 PHE A 69 63.219 10.942 32.634 1.00 0.00 C
|
| 551 |
+
ATOM 550 CD2 PHE A 69 61.798 9.080 32.154 1.00 0.00 C
|
| 552 |
+
ATOM 551 CE1 PHE A 69 64.304 10.262 32.084 1.00 0.00 C
|
| 553 |
+
ATOM 552 CE2 PHE A 69 62.877 8.396 31.602 1.00 0.00 C
|
| 554 |
+
ATOM 553 CZ PHE A 69 64.128 8.988 31.567 1.00 0.00 C
|
| 555 |
+
ATOM 554 N TYR A 70 59.848 12.982 35.560 1.00 0.00 N
|
| 556 |
+
ATOM 555 CA TYR A 70 58.804 13.916 35.972 1.00 0.00 C
|
| 557 |
+
ATOM 556 C TYR A 70 59.233 15.357 35.721 1.00 0.00 C
|
| 558 |
+
ATOM 557 CB TYR A 70 58.463 13.722 37.452 1.00 0.00 C
|
| 559 |
+
ATOM 558 O TYR A 70 60.428 15.657 35.677 1.00 0.00 O
|
| 560 |
+
ATOM 559 CG TYR A 70 59.614 14.014 38.384 1.00 0.00 C
|
| 561 |
+
ATOM 560 CD1 TYR A 70 60.573 13.044 38.663 1.00 0.00 C
|
| 562 |
+
ATOM 561 CD2 TYR A 70 59.744 15.261 38.987 1.00 0.00 C
|
| 563 |
+
ATOM 562 CE1 TYR A 70 61.635 13.308 39.523 1.00 0.00 C
|
| 564 |
+
ATOM 563 CE2 TYR A 70 60.801 15.535 39.849 1.00 0.00 C
|
| 565 |
+
ATOM 564 OH TYR A 70 62.789 14.822 40.962 1.00 0.00 O
|
| 566 |
+
ATOM 565 CZ TYR A 70 61.740 14.555 40.109 1.00 0.00 C
|
| 567 |
+
ATOM 566 N ILE A 71 58.198 16.174 35.444 1.00 0.00 N
|
| 568 |
+
ATOM 567 CA ILE A 71 58.357 17.625 35.459 1.00 0.00 C
|
| 569 |
+
ATOM 568 C ILE A 71 57.887 18.181 36.801 1.00 0.00 C
|
| 570 |
+
ATOM 569 CB ILE A 71 57.581 18.290 34.301 1.00 0.00 C
|
| 571 |
+
ATOM 570 O ILE A 71 58.570 19.008 37.411 1.00 0.00 O
|
| 572 |
+
ATOM 571 CG1 ILE A 71 58.213 17.925 32.953 1.00 0.00 C
|
| 573 |
+
ATOM 572 CG2 ILE A 71 57.531 19.810 34.488 1.00 0.00 C
|
| 574 |
+
ATOM 573 CD1 ILE A 71 57.415 18.397 31.746 1.00 0.00 C
|
| 575 |
+
ATOM 574 N SER A 72 56.732 17.771 37.268 1.00 0.00 N
|
| 576 |
+
ATOM 575 CA SER A 72 56.215 17.972 38.617 1.00 0.00 C
|
| 577 |
+
ATOM 576 C SER A 72 56.247 16.676 39.421 1.00 0.00 C
|
| 578 |
+
ATOM 577 CB SER A 72 54.786 18.514 38.567 1.00 0.00 C
|
| 579 |
+
ATOM 578 O SER A 72 55.806 15.630 38.941 1.00 0.00 O
|
| 580 |
+
ATOM 579 OG SER A 72 54.220 18.558 39.866 1.00 0.00 O
|
| 581 |
+
ATOM 580 N PRO A 73 56.722 16.722 40.586 1.00 0.00 N
|
| 582 |
+
ATOM 581 CA PRO A 73 56.837 15.486 41.362 1.00 0.00 C
|
| 583 |
+
ATOM 582 C PRO A 73 55.482 14.837 41.643 1.00 0.00 C
|
| 584 |
+
ATOM 583 CB PRO A 73 57.501 15.944 42.662 1.00 0.00 C
|
| 585 |
+
ATOM 584 O PRO A 73 55.421 13.659 42.007 1.00 0.00 O
|
| 586 |
+
ATOM 585 CG PRO A 73 57.283 17.423 42.701 1.00 0.00 C
|
| 587 |
+
ATOM 586 CD PRO A 73 57.061 17.909 41.298 1.00 0.00 C
|
| 588 |
+
ATOM 587 N ARG A 74 54.429 15.496 41.433 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA ARG A 74 53.105 14.965 41.736 1.00 0.00 C
|
| 590 |
+
ATOM 589 C ARG A 74 52.670 13.947 40.687 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB ARG A 74 52.079 16.097 41.824 1.00 0.00 C
|
| 592 |
+
ATOM 591 O ARG A 74 51.812 13.102 40.953 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG ARG A 74 52.304 17.044 42.991 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD ARG A 74 51.224 18.115 43.067 1.00 0.00 C
|
| 595 |
+
ATOM 594 NE ARG A 74 51.488 19.073 44.135 1.00 0.00 N
|
| 596 |
+
ATOM 595 NH1 ARG A 74 49.643 20.391 43.693 1.00 0.00 N
|
| 597 |
+
ATOM 596 NH2 ARG A 74 51.064 20.940 45.405 1.00 0.00 N
|
| 598 |
+
ATOM 597 CZ ARG A 74 50.731 20.132 44.409 1.00 0.00 C
|
| 599 |
+
ATOM 598 N ILE A 75 53.327 14.061 39.621 1.00 0.00 N
|
| 600 |
+
ATOM 599 CA ILE A 75 52.992 13.136 38.543 1.00 0.00 C
|
| 601 |
+
ATOM 600 C ILE A 75 54.272 12.576 37.927 1.00 0.00 C
|
| 602 |
+
ATOM 601 CB ILE A 75 52.132 13.821 37.458 1.00 0.00 C
|
| 603 |
+
ATOM 602 O ILE A 75 55.126 13.332 37.459 1.00 0.00 O
|
| 604 |
+
ATOM 603 CG1 ILE A 75 50.918 14.510 38.094 1.00 0.00 C
|
| 605 |
+
ATOM 604 CG2 ILE A 75 51.692 12.808 36.397 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 ILE A 75 50.147 15.412 37.140 1.00 0.00 C
|
| 607 |
+
ATOM 606 N THR A 76 54.428 11.343 38.039 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA THR A 76 55.619 10.702 37.495 1.00 0.00 C
|
| 609 |
+
ATOM 608 C THR A 76 55.253 9.761 36.352 1.00 0.00 C
|
| 610 |
+
ATOM 609 CB THR A 76 56.379 9.921 38.583 1.00 0.00 C
|
| 611 |
+
ATOM 610 O THR A 76 54.123 9.272 36.281 1.00 0.00 O
|
| 612 |
+
ATOM 611 CG2 THR A 76 56.694 10.811 39.781 1.00 0.00 C
|
| 613 |
+
ATOM 612 OG1 THR A 76 55.575 8.819 39.021 1.00 0.00 O
|
| 614 |
+
ATOM 613 N PHE A 77 56.242 9.487 35.519 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA PHE A 77 56.017 8.668 34.335 1.00 0.00 C
|
| 616 |
+
ATOM 615 C PHE A 77 57.138 7.651 34.158 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB PHE A 77 55.903 9.547 33.086 1.00 0.00 C
|
| 618 |
+
ATOM 617 O PHE A 77 58.299 7.943 34.451 1.00 0.00 O
|
| 619 |
+
ATOM 618 CG PHE A 77 54.860 10.626 33.195 1.00 0.00 C
|
| 620 |
+
ATOM 619 CD1 PHE A 77 53.536 10.369 32.861 1.00 0.00 C
|
| 621 |
+
ATOM 620 CD2 PHE A 77 55.204 11.899 33.631 1.00 0.00 C
|
| 622 |
+
ATOM 621 CE1 PHE A 77 52.568 11.365 32.961 1.00 0.00 C
|
| 623 |
+
ATOM 622 CE2 PHE A 77 54.242 12.900 33.734 1.00 0.00 C
|
| 624 |
+
ATOM 623 CZ PHE A 77 52.925 12.632 33.397 1.00 0.00 C
|
| 625 |
+
ATOM 624 N PRO A 78 56.809 6.464 33.695 1.00 0.00 N
|
| 626 |
+
ATOM 625 CA PRO A 78 57.858 5.461 33.498 1.00 0.00 C
|
| 627 |
+
ATOM 626 C PRO A 78 58.814 5.821 32.362 1.00 0.00 C
|
| 628 |
+
ATOM 627 CB PRO A 78 57.073 4.190 33.168 1.00 0.00 C
|
| 629 |
+
ATOM 628 O PRO A 78 59.946 5.332 32.325 1.00 0.00 O
|
| 630 |
+
ATOM 629 CG PRO A 78 55.744 4.675 32.687 1.00 0.00 C
|
| 631 |
+
ATOM 630 CD PRO A 78 55.417 5.955 33.401 1.00 0.00 C
|
| 632 |
+
ATOM 631 N GLY A 79 58.415 6.588 31.415 1.00 0.00 N
|
| 633 |
+
ATOM 632 CA GLY A 79 59.234 6.978 30.279 1.00 0.00 C
|
| 634 |
+
ATOM 633 C GLY A 79 58.822 8.307 29.674 1.00 0.00 C
|
| 635 |
+
ATOM 634 O GLY A 79 57.811 8.889 30.073 1.00 0.00 O
|
| 636 |
+
ATOM 635 N LEU A 80 59.699 8.743 28.726 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA LEU A 80 59.446 10.032 28.087 1.00 0.00 C
|
| 638 |
+
ATOM 637 C LEU A 80 58.200 9.969 27.211 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB LEU A 80 60.654 10.460 27.248 1.00 0.00 C
|
| 640 |
+
ATOM 639 O LEU A 80 57.493 10.968 27.057 1.00 0.00 O
|
| 641 |
+
ATOM 640 CG LEU A 80 61.933 10.786 28.019 1.00 0.00 C
|
| 642 |
+
ATOM 641 CD1 LEU A 80 63.086 11.035 27.052 1.00 0.00 C
|
| 643 |
+
ATOM 642 CD2 LEU A 80 61.719 11.994 28.925 1.00 0.00 C
|
| 644 |
+
ATOM 643 N HIS A 81 57.842 8.746 26.637 1.00 0.00 N
|
| 645 |
+
ATOM 644 CA HIS A 81 56.648 8.598 25.812 1.00 0.00 C
|
| 646 |
+
ATOM 645 C HIS A 81 55.383 8.856 26.623 1.00 0.00 C
|
| 647 |
+
ATOM 646 CB HIS A 81 56.597 7.202 25.189 1.00 0.00 C
|
| 648 |
+
ATOM 647 O HIS A 81 54.485 9.570 26.170 1.00 0.00 O
|
| 649 |
+
ATOM 648 CG HIS A 81 57.564 7.011 24.064 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 HIS A 81 57.412 7.159 22.726 1.00 0.00 C
|
| 651 |
+
ATOM 650 ND1 HIS A 81 58.870 6.618 24.263 1.00 0.00 N
|
| 652 |
+
ATOM 651 CE1 HIS A 81 59.480 6.532 23.093 1.00 0.00 C
|
| 653 |
+
ATOM 652 NE2 HIS A 81 58.618 6.855 22.144 1.00 0.00 N
|
| 654 |
+
ATOM 653 N GLU A 82 55.400 8.242 27.766 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA GLU A 82 54.230 8.408 28.623 1.00 0.00 C
|
| 656 |
+
ATOM 655 C GLU A 82 54.101 9.850 29.107 1.00 0.00 C
|
| 657 |
+
ATOM 656 CB GLU A 82 54.300 7.455 29.819 1.00 0.00 C
|
| 658 |
+
ATOM 657 O GLU A 82 52.990 10.349 29.295 1.00 0.00 O
|
| 659 |
+
ATOM 658 CG GLU A 82 54.015 6.003 29.466 1.00 0.00 C
|
| 660 |
+
ATOM 659 CD GLU A 82 55.172 5.319 28.757 1.00 0.00 C
|
| 661 |
+
ATOM 660 OE1 GLU A 82 56.302 5.858 28.781 1.00 0.00 O
|
| 662 |
+
ATOM 661 OE2 GLU A 82 54.948 4.235 28.172 1.00 0.00 O
|
| 663 |
+
ATOM 662 N LEU A 83 55.233 10.473 29.332 1.00 0.00 N
|
| 664 |
+
ATOM 663 CA LEU A 83 55.224 11.876 29.726 1.00 0.00 C
|
| 665 |
+
ATOM 664 C LEU A 83 54.636 12.748 28.621 1.00 0.00 C
|
| 666 |
+
ATOM 665 CB LEU A 83 56.642 12.348 30.063 1.00 0.00 C
|
| 667 |
+
ATOM 666 O LEU A 83 53.736 13.552 28.872 1.00 0.00 O
|
| 668 |
+
ATOM 667 CG LEU A 83 56.781 13.795 30.538 1.00 0.00 C
|
| 669 |
+
ATOM 668 CD1 LEU A 83 57.906 13.911 31.560 1.00 0.00 C
|
| 670 |
+
ATOM 669 CD2 LEU A 83 57.028 14.724 29.355 1.00 0.00 C
|
| 671 |
+
ATOM 670 N VAL A 84 55.095 12.561 27.391 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA VAL A 84 54.619 13.335 26.251 1.00 0.00 C
|
| 673 |
+
ATOM 672 C VAL A 84 53.133 13.065 26.027 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB VAL A 84 55.419 13.008 24.969 1.00 0.00 C
|
| 675 |
+
ATOM 674 O VAL A 84 52.357 13.992 25.785 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG1 VAL A 84 54.706 13.556 23.733 1.00 0.00 C
|
| 677 |
+
ATOM 676 CG2 VAL A 84 56.835 13.572 25.067 1.00 0.00 C
|
| 678 |
+
ATOM 677 N ARG A 85 52.747 11.811 26.099 1.00 0.00 N
|
| 679 |
+
ATOM 678 CA ARG A 85 51.342 11.461 25.918 1.00 0.00 C
|
| 680 |
+
ATOM 679 C ARG A 85 50.464 12.171 26.942 1.00 0.00 C
|
| 681 |
+
ATOM 680 CB ARG A 85 51.147 9.947 26.020 1.00 0.00 C
|
| 682 |
+
ATOM 681 O ARG A 85 49.405 12.700 26.600 1.00 0.00 O
|
| 683 |
+
ATOM 682 CG ARG A 85 49.733 9.486 25.702 1.00 0.00 C
|
| 684 |
+
ATOM 683 CD ARG A 85 49.584 7.978 25.856 1.00 0.00 C
|
| 685 |
+
ATOM 684 NE ARG A 85 50.507 7.254 24.989 1.00 0.00 N
|
| 686 |
+
ATOM 685 NH1 ARG A 85 49.950 5.162 25.797 1.00 0.00 N
|
| 687 |
+
ATOM 686 NH2 ARG A 85 51.529 5.376 24.148 1.00 0.00 N
|
| 688 |
+
ATOM 687 CZ ARG A 85 50.660 5.932 24.980 1.00 0.00 C
|
| 689 |
+
ATOM 688 N HIS A 86 50.898 12.199 28.153 1.00 0.00 N
|
| 690 |
+
ATOM 689 CA HIS A 86 50.133 12.861 29.204 1.00 0.00 C
|
| 691 |
+
ATOM 690 C HIS A 86 49.949 14.344 28.901 1.00 0.00 C
|
| 692 |
+
ATOM 691 CB HIS A 86 50.818 12.682 30.560 1.00 0.00 C
|
| 693 |
+
ATOM 692 O HIS A 86 48.834 14.865 28.979 1.00 0.00 O
|
| 694 |
+
ATOM 693 CG HIS A 86 50.159 13.439 31.670 1.00 0.00 C
|
| 695 |
+
ATOM 694 CD2 HIS A 86 50.455 14.635 32.230 1.00 0.00 C
|
| 696 |
+
ATOM 695 ND1 HIS A 86 49.050 12.964 32.337 1.00 0.00 N
|
| 697 |
+
ATOM 696 CE1 HIS A 86 48.693 13.840 33.261 1.00 0.00 C
|
| 698 |
+
ATOM 697 NE2 HIS A 86 49.529 14.862 33.217 1.00 0.00 N
|
| 699 |
+
ATOM 698 N TYR A 87 51.010 15.041 28.524 1.00 0.00 N
|
| 700 |
+
ATOM 699 CA TYR A 87 50.946 16.489 28.357 1.00 0.00 C
|
| 701 |
+
ATOM 700 C TYR A 87 50.369 16.855 26.994 1.00 0.00 C
|
| 702 |
+
ATOM 701 CB TYR A 87 52.336 17.111 28.518 1.00 0.00 C
|
| 703 |
+
ATOM 702 O TYR A 87 50.119 18.030 26.715 1.00 0.00 O
|
| 704 |
+
ATOM 703 CG TYR A 87 52.780 17.239 29.955 1.00 0.00 C
|
| 705 |
+
ATOM 704 CD1 TYR A 87 52.071 18.031 30.856 1.00 0.00 C
|
| 706 |
+
ATOM 705 CD2 TYR A 87 53.909 16.570 30.415 1.00 0.00 C
|
| 707 |
+
ATOM 706 CE1 TYR A 87 52.478 18.154 32.180 1.00 0.00 C
|
| 708 |
+
ATOM 707 CE2 TYR A 87 54.325 16.685 31.738 1.00 0.00 C
|
| 709 |
+
ATOM 708 OH TYR A 87 54.010 17.595 33.921 1.00 0.00 O
|
| 710 |
+
ATOM 709 CZ TYR A 87 53.604 17.477 32.611 1.00 0.00 C
|
| 711 |
+
ATOM 710 N THR A 88 50.192 15.885 26.168 1.00 0.00 N
|
| 712 |
+
ATOM 711 CA THR A 88 49.383 16.063 24.967 1.00 0.00 C
|
| 713 |
+
ATOM 712 C THR A 88 47.897 16.075 25.312 1.00 0.00 C
|
| 714 |
+
ATOM 713 CB THR A 88 49.664 14.955 23.935 1.00 0.00 C
|
| 715 |
+
ATOM 714 O THR A 88 47.115 16.796 24.689 1.00 0.00 O
|
| 716 |
+
ATOM 715 CG2 THR A 88 48.772 15.107 22.707 1.00 0.00 C
|
| 717 |
+
ATOM 716 OG1 THR A 88 51.036 15.026 23.527 1.00 0.00 O
|
| 718 |
+
ATOM 717 N ASN A 89 47.496 15.396 26.350 1.00 0.00 N
|
| 719 |
+
ATOM 718 CA ASN A 89 46.093 15.249 26.723 1.00 0.00 C
|
| 720 |
+
ATOM 719 C ASN A 89 45.668 16.309 27.736 1.00 0.00 C
|
| 721 |
+
ATOM 720 CB ASN A 89 45.828 13.848 27.278 1.00 0.00 C
|
| 722 |
+
ATOM 721 O ASN A 89 44.499 16.694 27.785 1.00 0.00 O
|
| 723 |
+
ATOM 722 CG ASN A 89 45.881 12.776 26.208 1.00 0.00 C
|
| 724 |
+
ATOM 723 ND2 ASN A 89 46.347 11.589 26.580 1.00 0.00 N
|
| 725 |
+
ATOM 724 OD1 ASN A 89 45.509 13.012 25.056 1.00 0.00 O
|
| 726 |
+
ATOM 725 N ALA A 90 46.665 16.747 28.562 1.00 0.00 N
|
| 727 |
+
ATOM 726 CA ALA A 90 46.414 17.730 29.612 1.00 0.00 C
|
| 728 |
+
ATOM 727 C ALA A 90 47.635 18.618 29.836 1.00 0.00 C
|
| 729 |
+
ATOM 728 CB ALA A 90 46.022 17.032 30.913 1.00 0.00 C
|
| 730 |
+
ATOM 729 O ALA A 90 48.774 18.165 29.693 1.00 0.00 O
|
| 731 |
+
ATOM 730 N SER A 91 47.407 19.894 30.179 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA SER A 91 48.540 20.777 30.433 1.00 0.00 C
|
| 733 |
+
ATOM 732 C SER A 91 49.140 20.524 31.811 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB SER A 91 48.115 22.242 30.314 1.00 0.00 C
|
| 735 |
+
ATOM 734 O SER A 91 50.358 20.592 31.986 1.00 0.00 O
|
| 736 |
+
ATOM 735 OG SER A 91 47.102 22.550 31.255 1.00 0.00 O
|
| 737 |
+
ATOM 736 N ASP A 92 48.419 20.222 32.909 1.00 0.00 N
|
| 738 |
+
ATOM 737 CA ASP A 92 48.772 19.850 34.277 1.00 0.00 C
|
| 739 |
+
ATOM 738 C ASP A 92 49.943 20.686 34.788 1.00 0.00 C
|
| 740 |
+
ATOM 739 CB ASP A 92 49.114 18.361 34.358 1.00 0.00 C
|
| 741 |
+
ATOM 740 O ASP A 92 50.916 20.143 35.314 1.00 0.00 O
|
| 742 |
+
ATOM 741 CG ASP A 92 47.883 17.474 34.441 1.00 0.00 C
|
| 743 |
+
ATOM 742 OD1 ASP A 92 46.772 17.993 34.684 1.00 0.00 O
|
| 744 |
+
ATOM 743 OD2 ASP A 92 48.027 16.245 34.268 1.00 0.00 O
|
| 745 |
+
ATOM 744 N GLY A 93 49.939 21.935 34.683 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA GLY A 93 50.959 22.835 35.195 1.00 0.00 C
|
| 747 |
+
ATOM 746 C GLY A 93 51.822 23.440 34.104 1.00 0.00 C
|
| 748 |
+
ATOM 747 O GLY A 93 52.568 24.391 34.351 1.00 0.00 O
|
| 749 |
+
ATOM 748 N LEU A 94 51.818 22.863 32.914 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA LEU A 94 52.526 23.486 31.800 1.00 0.00 C
|
| 751 |
+
ATOM 750 C LEU A 94 51.762 24.700 31.283 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB LEU A 94 52.736 22.478 30.667 1.00 0.00 C
|
| 753 |
+
ATOM 752 O LEU A 94 50.559 24.829 31.519 1.00 0.00 O
|
| 754 |
+
ATOM 753 CG LEU A 94 53.572 21.243 31.005 1.00 0.00 C
|
| 755 |
+
ATOM 754 CD1 LEU A 94 53.873 20.445 29.741 1.00 0.00 C
|
| 756 |
+
ATOM 755 CD2 LEU A 94 54.862 21.646 31.709 1.00 0.00 C
|
| 757 |
+
ATOM 756 N CYS A 95 52.430 25.497 30.539 1.00 0.00 N
|
| 758 |
+
ATOM 757 CA CYS A 95 51.828 26.706 29.985 1.00 0.00 C
|
| 759 |
+
ATOM 758 C CYS A 95 50.809 26.361 28.906 1.00 0.00 C
|
| 760 |
+
ATOM 759 CB CYS A 95 52.905 27.624 29.407 1.00 0.00 C
|
| 761 |
+
ATOM 760 O CYS A 95 49.880 27.132 28.654 1.00 0.00 O
|
| 762 |
+
ATOM 761 SG CYS A 95 53.875 26.868 28.084 1.00 0.00 S
|
| 763 |
+
ATOM 762 N THR A 96 51.029 25.300 28.212 1.00 0.00 N
|
| 764 |
+
ATOM 763 CA THR A 96 50.138 24.824 27.160 1.00 0.00 C
|
| 765 |
+
ATOM 764 C THR A 96 50.233 23.308 27.017 1.00 0.00 C
|
| 766 |
+
ATOM 765 CB THR A 96 50.461 25.491 25.811 1.00 0.00 C
|
| 767 |
+
ATOM 766 O THR A 96 51.211 22.697 27.453 1.00 0.00 O
|
| 768 |
+
ATOM 767 CG2 THR A 96 51.796 25.000 25.260 1.00 0.00 C
|
| 769 |
+
ATOM 768 OG1 THR A 96 49.425 25.179 24.870 1.00 0.00 O
|
| 770 |
+
ATOM 769 N ARG A 97 49.238 22.765 26.405 1.00 0.00 N
|
| 771 |
+
ATOM 770 CA ARG A 97 49.328 21.356 26.037 1.00 0.00 C
|
| 772 |
+
ATOM 771 C ARG A 97 50.269 21.157 24.854 1.00 0.00 C
|
| 773 |
+
ATOM 772 CB ARG A 97 47.943 20.797 25.705 1.00 0.00 C
|
| 774 |
+
ATOM 773 O ARG A 97 50.410 22.046 24.011 1.00 0.00 O
|
| 775 |
+
ATOM 774 CG ARG A 97 46.999 20.741 26.895 1.00 0.00 C
|
| 776 |
+
ATOM 775 CD ARG A 97 45.693 20.041 26.547 1.00 0.00 C
|
| 777 |
+
ATOM 776 NE ARG A 97 44.958 20.758 25.508 1.00 0.00 N
|
| 778 |
+
ATOM 777 NH1 ARG A 97 43.952 18.873 24.628 1.00 0.00 N
|
| 779 |
+
ATOM 778 NH2 ARG A 97 43.528 20.934 23.719 1.00 0.00 N
|
| 780 |
+
ATOM 779 CZ ARG A 97 44.148 20.187 24.621 1.00 0.00 C
|
| 781 |
+
ATOM 780 N LEU A 98 50.888 19.948 24.863 1.00 0.00 N
|
| 782 |
+
ATOM 781 CA LEU A 98 51.731 19.607 23.722 1.00 0.00 C
|
| 783 |
+
ATOM 782 C LEU A 98 50.883 19.232 22.512 1.00 0.00 C
|
| 784 |
+
ATOM 783 CB LEU A 98 52.673 18.454 24.077 1.00 0.00 C
|
| 785 |
+
ATOM 784 O LEU A 98 49.973 18.406 22.618 1.00 0.00 O
|
| 786 |
+
ATOM 785 CG LEU A 98 53.508 18.626 25.347 1.00 0.00 C
|
| 787 |
+
ATOM 786 CD1 LEU A 98 54.379 17.397 25.579 1.00 0.00 C
|
| 788 |
+
ATOM 787 CD2 LEU A 98 54.363 19.885 25.257 1.00 0.00 C
|
| 789 |
+
ATOM 788 N SER A 99 51.118 19.804 21.328 1.00 0.00 N
|
| 790 |
+
ATOM 789 CA SER A 99 50.264 19.590 20.165 1.00 0.00 C
|
| 791 |
+
ATOM 790 C SER A 99 50.979 18.772 19.096 1.00 0.00 C
|
| 792 |
+
ATOM 791 CB SER A 99 49.813 20.928 19.577 1.00 0.00 C
|
| 793 |
+
ATOM 792 O SER A 99 50.419 17.811 18.563 1.00 0.00 O
|
| 794 |
+
ATOM 793 OG SER A 99 50.921 21.655 19.075 1.00 0.00 O
|
| 795 |
+
ATOM 794 N ARG A 100 52.212 19.091 18.748 1.00 0.00 N
|
| 796 |
+
ATOM 795 CA ARG A 100 52.957 18.380 17.714 1.00 0.00 C
|
| 797 |
+
ATOM 796 C ARG A 100 54.461 18.512 17.936 1.00 0.00 C
|
| 798 |
+
ATOM 797 CB ARG A 100 52.584 18.904 16.326 1.00 0.00 C
|
| 799 |
+
ATOM 798 O ARG A 100 54.926 19.502 18.503 1.00 0.00 O
|
| 800 |
+
ATOM 799 CG ARG A 100 52.954 20.360 16.097 1.00 0.00 C
|
| 801 |
+
ATOM 800 CD ARG A 100 52.477 20.856 14.739 1.00 0.00 C
|
| 802 |
+
ATOM 801 NE ARG A 100 52.670 22.296 14.593 1.00 0.00 N
|
| 803 |
+
ATOM 802 NH1 ARG A 100 52.563 22.285 12.285 1.00 0.00 N
|
| 804 |
+
ATOM 803 NH2 ARG A 100 52.889 24.254 13.412 1.00 0.00 N
|
| 805 |
+
ATOM 804 CZ ARG A 100 52.707 22.942 13.430 1.00 0.00 C
|
| 806 |
+
ATOM 805 N PRO A 101 55.219 17.590 17.447 1.00 0.00 N
|
| 807 |
+
ATOM 806 CA PRO A 101 56.679 17.695 17.517 1.00 0.00 C
|
| 808 |
+
ATOM 807 C PRO A 101 57.227 18.857 16.691 1.00 0.00 C
|
| 809 |
+
ATOM 808 CB PRO A 101 57.156 16.353 16.955 1.00 0.00 C
|
| 810 |
+
ATOM 809 O PRO A 101 56.615 19.254 15.695 1.00 0.00 O
|
| 811 |
+
ATOM 810 CG PRO A 101 56.008 15.420 17.166 1.00 0.00 C
|
| 812 |
+
ATOM 811 CD PRO A 101 54.730 16.195 17.017 1.00 0.00 C
|
| 813 |
+
ATOM 812 N CYS A 102 58.259 19.411 17.123 1.00 0.00 N
|
| 814 |
+
ATOM 813 CA CYS A 102 58.966 20.503 16.464 1.00 0.00 C
|
| 815 |
+
ATOM 814 C CYS A 102 59.318 20.137 15.027 1.00 0.00 C
|
| 816 |
+
ATOM 815 CB CYS A 102 60.238 20.859 17.235 1.00 0.00 C
|
| 817 |
+
ATOM 816 O CYS A 102 59.872 19.066 14.773 1.00 0.00 O
|
| 818 |
+
ATOM 817 SG CYS A 102 61.147 22.254 16.534 1.00 0.00 S
|
| 819 |
+
ATOM 818 N GLN A 103 58.974 20.997 14.151 1.00 0.00 N
|
| 820 |
+
ATOM 819 CA GLN A 103 59.340 20.854 12.745 1.00 0.00 C
|
| 821 |
+
ATOM 820 C GLN A 103 60.658 21.563 12.446 1.00 0.00 C
|
| 822 |
+
ATOM 821 CB GLN A 103 58.234 21.401 11.843 1.00 0.00 C
|
| 823 |
+
ATOM 822 O GLN A 103 60.844 22.723 12.818 1.00 0.00 O
|
| 824 |
+
ATOM 823 CG GLN A 103 56.880 20.736 12.057 1.00 0.00 C
|
| 825 |
+
ATOM 824 CD GLN A 103 56.840 19.309 11.546 1.00 0.00 C
|
| 826 |
+
ATOM 825 NE2 GLN A 103 56.116 18.447 12.252 1.00 0.00 N
|
| 827 |
+
ATOM 826 OE1 GLN A 103 57.454 18.983 10.525 1.00 0.00 O
|
| 828 |
+
ATOM 827 N THR A 104 61.617 20.925 11.811 1.00 0.00 N
|
| 829 |
+
ATOM 828 CA THR A 104 62.903 21.526 11.476 1.00 0.00 C
|
| 830 |
+
ATOM 829 C THR A 104 62.970 21.866 9.990 1.00 0.00 C
|
| 831 |
+
ATOM 830 CB THR A 104 64.069 20.590 11.844 1.00 0.00 C
|
| 832 |
+
ATOM 831 O THR A 104 62.289 21.243 9.174 1.00 0.00 O
|
| 833 |
+
ATOM 832 CG2 THR A 104 64.090 20.300 13.341 1.00 0.00 C
|
| 834 |
+
ATOM 833 OG1 THR A 104 63.927 19.355 11.131 1.00 0.00 O
|
| 835 |
+
ATOM 834 OXT THR A 104 63.774 22.718 10.286 1.00 0.00 O
|
| 836 |
+
TER 835 THR A 104
|
| 837 |
+
END
|
1ijr/1ijr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1iq1/1iq1_ligand.mol2
ADDED
|
@@ -0,0 +1,281 @@
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|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1iq1_ligand
|
| 7 |
+
133 132 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 47.2970 50.6360 38.7170 N.4 1 MET 0.2377
|
| 14 |
+
2 CA 46.3070 51.0010 39.7800 C.3 1 MET 0.0621
|
| 15 |
+
3 C 45.0640 51.6560 39.1730 C.2 1 MET 0.2264
|
| 16 |
+
4 O 45.1080 52.8190 38.7640 O.2 1 MET -0.3907
|
| 17 |
+
5 CB 46.9600 51.9530 40.7930 C.3 1 MET -0.0040
|
| 18 |
+
6 N 43.9620 50.9080 39.1180 N.am 1 LEU -0.2610
|
| 19 |
+
7 CA 42.7100 51.4250 38.5680 C.3 1 LEU 0.1313
|
| 20 |
+
8 C 42.1580 52.5590 39.4400 C.2 1 LEU 0.2039
|
| 21 |
+
9 O 41.3890 53.4040 38.9620 O.2 1 LEU -0.3944
|
| 22 |
+
10 CB 41.6630 50.3090 38.4590 C.3 1 LEU -0.0101
|
| 23 |
+
11 CG 41.9310 49.1130 37.5420 C.3 1 LEU -0.0425
|
| 24 |
+
12 CD1 40.7110 48.2000 37.5860 C.3 1 LEU -0.0625
|
| 25 |
+
13 CD2 42.2110 49.5800 36.1040 C.3 1 LEU -0.0625
|
| 26 |
+
14 N 42.5620 52.5660 40.7140 N.am 1 LYS -0.2637
|
| 27 |
+
15 CA 42.1410 53.5850 41.6820 C.3 1 LYS 0.1310
|
| 28 |
+
16 C 42.7990 54.9120 41.3390 C.2 1 LYS 0.2039
|
| 29 |
+
17 O 43.9800 55.0930 41.6020 O.2 1 LYS -0.3944
|
| 30 |
+
18 CB 42.5710 53.2020 43.1020 C.3 1 LYS -0.0122
|
| 31 |
+
19 CG 41.9620 51.9310 43.6500 C.3 1 LYS -0.0440
|
| 32 |
+
20 CD 41.0570 52.2200 44.8320 C.3 1 LYS -0.0124
|
| 33 |
+
21 CE 40.5540 50.9320 45.4550 C.3 1 LYS -0.0354
|
| 34 |
+
22 NZ 39.5970 51.1750 46.5600 N.4 1 LYS 0.2185
|
| 35 |
+
23 N 42.0450 55.8380 40.7600 N.am 1 ARG -0.2637
|
| 36 |
+
24 CA 42.6110 57.1280 40.4070 C.3 1 ARG 0.1311
|
| 37 |
+
25 C 42.2220 58.2380 41.3690 C.2 1 ARG 0.2039
|
| 38 |
+
26 O 41.0390 58.5010 41.5910 O.2 1 ARG -0.3944
|
| 39 |
+
27 CB 42.2260 57.5060 38.9710 C.3 1 ARG -0.0092
|
| 40 |
+
28 CG 40.7450 57.5170 38.6780 C.3 1 ARG -0.0156
|
| 41 |
+
29 CD 40.4640 57.9800 37.2670 C.3 1 ARG 0.0627
|
| 42 |
+
30 NE 39.5150 59.0920 37.2200 N.pl3 1 ARG -0.2723
|
| 43 |
+
31 CZ 38.2730 59.0360 37.6970 C.cat 1 ARG 0.2882
|
| 44 |
+
32 NH1 37.8170 57.9170 38.2620 N.pl3 1 ARG -0.2849
|
| 45 |
+
33 NH2 37.4830 60.0980 37.6150 N.pl3 1 ARG -0.2849
|
| 46 |
+
34 N 43.2440 58.8820 41.9350 N.am 1 ARG -0.2637
|
| 47 |
+
35 CA 43.0620 59.9820 42.8760 C.3 1 ARG 0.1311
|
| 48 |
+
36 C 42.8360 61.3080 42.1490 C.2 1 ARG 0.2040
|
| 49 |
+
37 O 43.6990 62.1900 42.1490 O.2 1 ARG -0.3944
|
| 50 |
+
38 CB 44.2800 60.1050 43.8110 C.3 1 ARG -0.0092
|
| 51 |
+
39 CG 44.4000 58.9980 44.8500 C.3 1 ARG -0.0156
|
| 52 |
+
40 CD 45.6660 59.1200 45.6800 C.3 1 ARG 0.0627
|
| 53 |
+
41 NE 45.8100 58.0260 46.6470 N.pl3 1 ARG -0.2723
|
| 54 |
+
42 CZ 45.1360 57.9260 47.7920 C.cat 1 ARG 0.2882
|
| 55 |
+
43 NH1 44.2560 58.8590 48.1410 N.pl3 1 ARG -0.2849
|
| 56 |
+
44 NH2 45.3390 56.8850 48.5890 N.pl3 1 ARG -0.2849
|
| 57 |
+
45 N 41.6660 61.4390 41.5280 N.am 1 ASN -0.2616
|
| 58 |
+
46 CA 41.2860 62.6620 40.8250 C.3 1 ASN 0.1476
|
| 59 |
+
47 C 41.3970 63.7850 41.8620 C.2 1 ASN 0.2063
|
| 60 |
+
48 O 41.1840 64.9640 41.5610 O.2 1 ASN -0.3942
|
| 61 |
+
49 CB 39.8490 62.4930 40.2790 C.3 1 ASN 0.0773
|
| 62 |
+
50 CG 38.9440 63.7130 40.5250 C.2 1 ASN 0.1780
|
| 63 |
+
51 OD1 38.6350 64.0710 41.6740 O.2 1 ASN -0.3970
|
| 64 |
+
52 ND2 38.5010 64.3410 39.4370 N.am 1 ASN -0.3007
|
| 65 |
+
53 N 41.7820 63.3740 43.0740 N.am 1 VAL -0.2620
|
| 66 |
+
54 CA 41.9690 64.2240 44.2450 C.3 1 VAL 0.1443
|
| 67 |
+
55 C 40.8280 65.2180 44.4700 C.2 1 VAL 0.2573
|
| 68 |
+
56 O 40.0630 64.9780 45.4390 O.2 1 VAL -0.3680
|
| 69 |
+
57 CB 43.3530 64.9630 44.1990 C.3 1 VAL -0.0049
|
| 70 |
+
58 CG1 44.4680 63.9630 44.4460 C.3 1 VAL -0.0583
|
| 71 |
+
59 CG2 43.5670 65.6520 42.8500 C.3 1 VAL -0.0583
|
| 72 |
+
60 O1 40.6547 66.2772 43.6845 O.3 1 VAL -0.2910
|
| 73 |
+
61 H1 48.1041 50.2075 39.1424 H 1 MET 0.2015
|
| 74 |
+
62 H2 47.5798 51.4670 38.2215 H 1 MET 0.2015
|
| 75 |
+
63 H3 46.8735 49.9878 38.0717 H 1 MET 0.2015
|
| 76 |
+
64 H4 45.9992 50.0834 40.3028 H 1 MET 0.1095
|
| 77 |
+
65 H5 46.2290 52.2178 41.5712 H 1 MET 0.0310
|
| 78 |
+
66 H6 47.2928 52.8656 40.2768 H 1 MET 0.0310
|
| 79 |
+
67 H7 47.8257 51.4575 41.2566 H 1 MET 0.0310
|
| 80 |
+
68 H8 43.9925 49.9694 39.4617 H 1 LEU 0.1884
|
| 81 |
+
69 H9 42.9099 51.8205 37.5612 H 1 LEU 0.0800
|
| 82 |
+
70 H10 40.7308 50.7773 38.1102 H 1 LEU 0.0315
|
| 83 |
+
71 H11 41.5152 49.9084 39.4727 H 1 LEU 0.0315
|
| 84 |
+
72 H12 42.8089 48.5628 37.9113 H 1 LEU 0.0298
|
| 85 |
+
73 H13 40.8798 47.3309 36.9332 H 1 LEU 0.0232
|
| 86 |
+
74 H14 39.8262 48.7533 37.2383 H 1 LEU 0.0232
|
| 87 |
+
75 H15 40.5468 47.8569 38.6181 H 1 LEU 0.0232
|
| 88 |
+
76 H16 43.0938 50.2362 36.0970 H 1 LEU 0.0232
|
| 89 |
+
77 H17 41.3402 50.1329 35.7219 H 1 LEU 0.0232
|
| 90 |
+
78 H18 42.3994 48.7051 35.4644 H 1 LEU 0.0232
|
| 91 |
+
79 H19 43.1802 51.8428 41.0219 H 1 LYS 0.1883
|
| 92 |
+
80 H20 41.0467 53.6901 41.6445 H 1 LYS 0.0800
|
| 93 |
+
81 H21 42.2927 54.0273 43.7738 H 1 LYS 0.0312
|
| 94 |
+
82 H22 43.6643 53.0810 43.1032 H 1 LYS 0.0312
|
| 95 |
+
83 H23 42.7691 51.2569 43.9728 H 1 LYS 0.0269
|
| 96 |
+
84 H24 41.3732 51.4451 42.8581 H 1 LYS 0.0269
|
| 97 |
+
85 H25 40.1971 52.8148 44.4904 H 1 LYS 0.0317
|
| 98 |
+
86 H26 41.6201 52.7891 45.5863 H 1 LYS 0.0317
|
| 99 |
+
87 H27 41.4140 50.3710 45.8495 H 1 LYS 0.0813
|
| 100 |
+
88 H28 40.0526 50.3361 44.6782 H 1 LYS 0.0813
|
| 101 |
+
89 H29 39.2922 50.2928 46.9406 H 1 LYS 0.1994
|
| 102 |
+
90 H30 38.8001 51.6827 46.2089 H 1 LYS 0.1994
|
| 103 |
+
91 H31 40.0477 51.7147 47.2823 H 1 LYS 0.1994
|
| 104 |
+
92 H32 41.0829 55.6466 40.5659 H 1 ARG 0.1883
|
| 105 |
+
93 H33 43.7056 57.0277 40.4482 H 1 ARG 0.0800
|
| 106 |
+
94 H34 42.7008 56.7833 38.2911 H 1 ARG 0.0313
|
| 107 |
+
95 H35 42.6192 58.5131 38.7684 H 1 ARG 0.0313
|
| 108 |
+
96 H36 40.2459 58.1973 39.3837 H 1 ARG 0.0301
|
| 109 |
+
97 H37 40.3475 56.4994 38.8063 H 1 ARG 0.0301
|
| 110 |
+
98 H38 40.0480 57.1371 36.6956 H 1 ARG 0.0689
|
| 111 |
+
99 H39 41.4094 58.3037 36.8072 H 1 ARG 0.0689
|
| 112 |
+
100 H40 39.8273 59.9746 36.7906 H 1 ARG 0.2642
|
| 113 |
+
101 H41 36.8553 57.8803 38.6290 H 1 ARG 0.2615
|
| 114 |
+
102 H42 38.4266 57.0897 38.3313 H 1 ARG 0.2615
|
| 115 |
+
103 H43 37.8292 60.9650 37.1799 H 1 ARG 0.2615
|
| 116 |
+
104 H44 36.5232 60.0558 37.9864 H 1 ARG 0.2615
|
| 117 |
+
105 H45 44.1749 58.5986 41.7044 H 1 ARG 0.1883
|
| 118 |
+
106 H46 42.1732 59.7664 43.4872 H 1 ARG 0.0800
|
| 119 |
+
107 H47 44.2090 61.0661 44.3413 H 1 ARG 0.0313
|
| 120 |
+
108 H48 45.1893 60.0939 43.1922 H 1 ARG 0.0313
|
| 121 |
+
109 H49 44.4085 58.0272 44.3329 H 1 ARG 0.0301
|
| 122 |
+
110 H50 43.5306 59.0480 45.5220 H 1 ARG 0.0301
|
| 123 |
+
111 H51 45.6387 60.0737 46.2275 H 1 ARG 0.0689
|
| 124 |
+
112 H52 46.5337 59.1100 45.0040 H 1 ARG 0.0689
|
| 125 |
+
113 H53 46.4830 57.2788 46.4239 H 1 ARG 0.2642
|
| 126 |
+
114 H54 43.7394 58.7736 49.0280 H 1 ARG 0.2615
|
| 127 |
+
115 H55 44.0907 59.6674 47.5245 H 1 ARG 0.2615
|
| 128 |
+
116 H56 46.0196 56.1586 48.3242 H 1 ARG 0.2615
|
| 129 |
+
117 H57 44.8160 56.8032 49.4726 H 1 ARG 0.2615
|
| 130 |
+
118 H58 41.0239 60.6726 41.5432 H 1 ASN 0.1885
|
| 131 |
+
119 H59 41.9716 62.8579 39.9874 H 1 ASN 0.0826
|
| 132 |
+
120 H60 39.3931 61.6189 40.7670 H 1 ASN 0.0551
|
| 133 |
+
121 H61 39.9083 62.3182 39.1946 H 1 ASN 0.0551
|
| 134 |
+
122 H62 37.9086 65.1414 39.5281 H 1 ASN 0.1814
|
| 135 |
+
123 H63 38.7609 64.0120 38.5291 H 1 ASN 0.1814
|
| 136 |
+
124 H64 41.9577 62.3962 43.1886 H 1 VAL 0.1885
|
| 137 |
+
125 H65 41.9852 63.5569 45.1195 H 1 VAL 0.0819
|
| 138 |
+
126 H66 43.3731 65.7256 44.9914 H 1 VAL 0.0344
|
| 139 |
+
127 H67 45.4382 64.4803 44.4139 H 1 VAL 0.0235
|
| 140 |
+
128 H68 44.4415 63.1849 43.6689 H 1 VAL 0.0235
|
| 141 |
+
129 H69 44.3324 63.4992 45.4342 H 1 VAL 0.0235
|
| 142 |
+
130 H70 42.7570 66.3755 42.6753 H 1 VAL 0.0235
|
| 143 |
+
131 H71 43.5645 64.8983 42.0488 H 1 VAL 0.0235
|
| 144 |
+
132 H72 44.5332 66.1777 42.8559 H 1 VAL 0.0235
|
| 145 |
+
133 H73 41.3278 66.2864 43.0142 H 1 VAL 0.2540
|
| 146 |
+
@<TRIPOS>BOND
|
| 147 |
+
1 2 1 1
|
| 148 |
+
2 2 5 1
|
| 149 |
+
3 3 2 1
|
| 150 |
+
4 3 4 2
|
| 151 |
+
5 7 6 1
|
| 152 |
+
6 7 10 1
|
| 153 |
+
7 8 7 1
|
| 154 |
+
8 8 9 2
|
| 155 |
+
9 10 11 1
|
| 156 |
+
10 11 12 1
|
| 157 |
+
11 11 13 1
|
| 158 |
+
12 6 3 am
|
| 159 |
+
13 15 14 1
|
| 160 |
+
14 15 18 1
|
| 161 |
+
15 16 15 1
|
| 162 |
+
16 16 17 2
|
| 163 |
+
17 18 19 1
|
| 164 |
+
18 19 20 1
|
| 165 |
+
19 20 21 1
|
| 166 |
+
20 21 22 1
|
| 167 |
+
21 14 8 am
|
| 168 |
+
22 24 23 1
|
| 169 |
+
23 24 27 1
|
| 170 |
+
24 25 24 1
|
| 171 |
+
25 25 26 2
|
| 172 |
+
26 27 28 1
|
| 173 |
+
27 28 29 1
|
| 174 |
+
28 29 30 1
|
| 175 |
+
29 30 31 ar
|
| 176 |
+
30 31 33 ar
|
| 177 |
+
31 31 32 ar
|
| 178 |
+
32 23 16 am
|
| 179 |
+
33 35 34 1
|
| 180 |
+
34 35 38 1
|
| 181 |
+
35 36 35 1
|
| 182 |
+
36 36 37 2
|
| 183 |
+
37 38 39 1
|
| 184 |
+
38 39 40 1
|
| 185 |
+
39 40 41 1
|
| 186 |
+
40 41 42 ar
|
| 187 |
+
41 42 44 ar
|
| 188 |
+
42 42 43 ar
|
| 189 |
+
43 34 25 am
|
| 190 |
+
44 46 45 1
|
| 191 |
+
45 46 49 1
|
| 192 |
+
46 47 46 1
|
| 193 |
+
47 47 48 2
|
| 194 |
+
48 49 50 1
|
| 195 |
+
49 50 52 am
|
| 196 |
+
50 50 51 2
|
| 197 |
+
51 45 36 am
|
| 198 |
+
52 53 54 1
|
| 199 |
+
53 54 57 1
|
| 200 |
+
54 54 55 1
|
| 201 |
+
55 55 56 2
|
| 202 |
+
56 57 59 1
|
| 203 |
+
57 57 58 1
|
| 204 |
+
58 47 53 am
|
| 205 |
+
59 55 60 1
|
| 206 |
+
60 1 61 1
|
| 207 |
+
61 1 62 1
|
| 208 |
+
62 1 63 1
|
| 209 |
+
63 2 64 1
|
| 210 |
+
64 5 65 1
|
| 211 |
+
65 5 66 1
|
| 212 |
+
66 5 67 1
|
| 213 |
+
67 6 68 1
|
| 214 |
+
68 7 69 1
|
| 215 |
+
69 10 70 1
|
| 216 |
+
70 10 71 1
|
| 217 |
+
71 11 72 1
|
| 218 |
+
72 12 73 1
|
| 219 |
+
73 12 74 1
|
| 220 |
+
74 12 75 1
|
| 221 |
+
75 13 76 1
|
| 222 |
+
76 13 77 1
|
| 223 |
+
77 13 78 1
|
| 224 |
+
78 14 79 1
|
| 225 |
+
79 15 80 1
|
| 226 |
+
80 18 81 1
|
| 227 |
+
81 18 82 1
|
| 228 |
+
82 19 83 1
|
| 229 |
+
83 19 84 1
|
| 230 |
+
84 20 85 1
|
| 231 |
+
85 20 86 1
|
| 232 |
+
86 21 87 1
|
| 233 |
+
87 21 88 1
|
| 234 |
+
88 22 89 1
|
| 235 |
+
89 22 90 1
|
| 236 |
+
90 22 91 1
|
| 237 |
+
91 23 92 1
|
| 238 |
+
92 24 93 1
|
| 239 |
+
93 27 94 1
|
| 240 |
+
94 27 95 1
|
| 241 |
+
95 28 96 1
|
| 242 |
+
96 28 97 1
|
| 243 |
+
97 29 98 1
|
| 244 |
+
98 29 99 1
|
| 245 |
+
99 30 100 1
|
| 246 |
+
100 32 101 1
|
| 247 |
+
101 32 102 1
|
| 248 |
+
102 33 103 1
|
| 249 |
+
103 33 104 1
|
| 250 |
+
104 34 105 1
|
| 251 |
+
105 35 106 1
|
| 252 |
+
106 38 107 1
|
| 253 |
+
107 38 108 1
|
| 254 |
+
108 39 109 1
|
| 255 |
+
109 39 110 1
|
| 256 |
+
110 40 111 1
|
| 257 |
+
111 40 112 1
|
| 258 |
+
112 41 113 1
|
| 259 |
+
113 43 114 1
|
| 260 |
+
114 43 115 1
|
| 261 |
+
115 44 116 1
|
| 262 |
+
116 44 117 1
|
| 263 |
+
117 45 118 1
|
| 264 |
+
118 46 119 1
|
| 265 |
+
119 49 120 1
|
| 266 |
+
120 49 121 1
|
| 267 |
+
121 52 122 1
|
| 268 |
+
122 52 123 1
|
| 269 |
+
123 53 124 1
|
| 270 |
+
124 54 125 1
|
| 271 |
+
125 57 126 1
|
| 272 |
+
126 58 127 1
|
| 273 |
+
127 58 128 1
|
| 274 |
+
128 58 129 1
|
| 275 |
+
129 59 130 1
|
| 276 |
+
130 59 131 1
|
| 277 |
+
131 59 132 1
|
| 278 |
+
132 60 133 1
|
| 279 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 280 |
+
1 MET 1
|
| 281 |
+
|
1iq1/1iq1_ligand.sdf
ADDED
|
@@ -0,0 +1,267 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
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|
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|
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|
|
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|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1iq1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
131130 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
47.2970 50.6360 38.7170 N 0 3 0 0 0
|
| 6 |
+
46.3070 51.0010 39.7800 C 0 0 0 0 0
|
| 7 |
+
45.0640 51.6560 39.1730 C 0 0 0 0 0
|
| 8 |
+
45.1080 52.8190 38.7640 O 0 0 0 0 0
|
| 9 |
+
46.9600 51.9530 40.7930 C 0 0 0 0 0
|
| 10 |
+
43.9620 50.9080 39.1180 N 0 0 0 0 0
|
| 11 |
+
42.7100 51.4250 38.5680 C 0 0 0 0 0
|
| 12 |
+
42.1580 52.5590 39.4400 C 0 0 0 0 0
|
| 13 |
+
41.3890 53.4040 38.9620 O 0 0 0 0 0
|
| 14 |
+
41.6630 50.3090 38.4590 C 0 0 0 0 0
|
| 15 |
+
41.9310 49.1130 37.5420 C 0 0 0 0 0
|
| 16 |
+
40.7110 48.2000 37.5860 C 0 0 0 0 0
|
| 17 |
+
42.2110 49.5800 36.1040 C 0 0 0 0 0
|
| 18 |
+
42.5620 52.5660 40.7140 N 0 0 0 0 0
|
| 19 |
+
42.1410 53.5850 41.6820 C 0 0 0 0 0
|
| 20 |
+
42.7990 54.9120 41.3390 C 0 0 0 0 0
|
| 21 |
+
43.9800 55.0930 41.6020 O 0 0 0 0 0
|
| 22 |
+
42.5710 53.2020 43.1020 C 0 0 0 0 0
|
| 23 |
+
41.9620 51.9310 43.6500 C 0 0 0 0 0
|
| 24 |
+
41.0570 52.2200 44.8320 C 0 0 0 0 0
|
| 25 |
+
40.5540 50.9320 45.4550 C 0 0 0 0 0
|
| 26 |
+
39.5970 51.1750 46.5600 N 0 3 0 0 0
|
| 27 |
+
42.0450 55.8380 40.7600 N 0 0 0 0 0
|
| 28 |
+
42.6110 57.1280 40.4070 C 0 0 0 0 0
|
| 29 |
+
42.2220 58.2380 41.3690 C 0 0 0 0 0
|
| 30 |
+
41.0390 58.5010 41.5910 O 0 0 0 0 0
|
| 31 |
+
42.2260 57.5060 38.9710 C 0 0 0 0 0
|
| 32 |
+
40.7450 57.5170 38.6780 C 0 0 0 0 0
|
| 33 |
+
40.4640 57.9800 37.2670 C 0 0 0 0 0
|
| 34 |
+
39.5150 59.0920 37.2200 N 0 0 0 0 0
|
| 35 |
+
38.2730 59.0360 37.6970 C 0 0 0 0 0
|
| 36 |
+
37.8170 57.9170 38.2620 N 0 0 0 0 0
|
| 37 |
+
37.4830 60.0980 37.6150 N 0 0 0 0 0
|
| 38 |
+
43.2440 58.8820 41.9350 N 0 0 0 0 0
|
| 39 |
+
43.0620 59.9820 42.8760 C 0 0 0 0 0
|
| 40 |
+
42.8360 61.3080 42.1490 C 0 0 0 0 0
|
| 41 |
+
43.6990 62.1900 42.1490 O 0 0 0 0 0
|
| 42 |
+
44.2800 60.1050 43.8110 C 0 0 0 0 0
|
| 43 |
+
44.4000 58.9980 44.8500 C 0 0 0 0 0
|
| 44 |
+
45.6660 59.1200 45.6800 C 0 0 0 0 0
|
| 45 |
+
45.8100 58.0260 46.6470 N 0 0 0 0 0
|
| 46 |
+
45.1360 57.9260 47.7920 C 0 0 0 0 0
|
| 47 |
+
44.2560 58.8590 48.1410 N 0 0 0 0 0
|
| 48 |
+
45.3390 56.8850 48.5890 N 0 0 0 0 0
|
| 49 |
+
41.6660 61.4390 41.5280 N 0 0 0 0 0
|
| 50 |
+
41.2860 62.6620 40.8250 C 0 0 0 0 0
|
| 51 |
+
41.3970 63.7850 41.8620 C 0 0 0 0 0
|
| 52 |
+
41.1840 64.9640 41.5610 O 0 0 0 0 0
|
| 53 |
+
39.8490 62.4930 40.2790 C 0 0 0 0 0
|
| 54 |
+
38.9440 63.7130 40.5250 C 0 0 0 0 0
|
| 55 |
+
38.6350 64.0710 41.6740 O 0 0 0 0 0
|
| 56 |
+
38.5010 64.3410 39.4370 N 0 0 0 0 0
|
| 57 |
+
41.7820 63.3740 43.0740 N 0 0 0 0 0
|
| 58 |
+
41.9690 64.2240 44.2450 C 0 0 0 0 0
|
| 59 |
+
40.8280 65.2180 44.4700 C 0 0 0 0 0
|
| 60 |
+
40.0630 64.9780 45.4390 O 0 0 0 0 0
|
| 61 |
+
43.3530 64.9630 44.1990 C 0 0 0 0 0
|
| 62 |
+
44.4680 63.9630 44.4460 C 0 0 0 0 0
|
| 63 |
+
43.5670 65.6520 42.8500 C 0 0 0 0 0
|
| 64 |
+
40.6547 66.2772 43.6845 O 0 0 0 0 0
|
| 65 |
+
48.1132 50.2025 39.1486 H 0 0 0 0 0
|
| 66 |
+
46.8673 49.9801 38.0646 H 0 0 0 0 0
|
| 67 |
+
47.5823 51.4776 38.2164 H 0 0 0 0 0
|
| 68 |
+
45.9958 50.0878 40.2873 H 0 0 0 0 0
|
| 69 |
+
47.2495 52.8750 40.2888 H 0 0 0 0 0
|
| 70 |
+
46.2489 52.1796 41.5874 H 0 0 0 0 0
|
| 71 |
+
47.8435 51.4776 41.2192 H 0 0 0 0 0
|
| 72 |
+
43.9931 49.9506 39.4685 H 0 0 0 0 0
|
| 73 |
+
42.9221 51.8142 37.5722 H 0 0 0 0 0
|
| 74 |
+
40.7846 50.7937 38.0328 H 0 0 0 0 0
|
| 75 |
+
41.6066 49.8830 39.4607 H 0 0 0 0 0
|
| 76 |
+
42.8135 48.5722 37.8838 H 0 0 0 0 0
|
| 77 |
+
40.5494 47.8608 38.6092 H 0 0 0 0 0
|
| 78 |
+
39.8350 48.7495 37.2413 H 0 0 0 0 0
|
| 79 |
+
40.8794 47.3392 36.9388 H 0 0 0 0 0
|
| 80 |
+
41.3470 50.1268 35.7262 H 0 0 0 0 0
|
| 81 |
+
43.0853 50.2309 36.0985 H 0 0 0 0 0
|
| 82 |
+
42.3984 48.7123 35.4715 H 0 0 0 0 0
|
| 83 |
+
43.1926 51.8283 41.0280 H 0 0 0 0 0
|
| 84 |
+
41.0547 53.6628 41.6371 H 0 0 0 0 0
|
| 85 |
+
42.2389 54.0099 43.7540 H 0 0 0 0 0
|
| 86 |
+
43.6479 53.0378 43.0651 H 0 0 0 0 0
|
| 87 |
+
42.7669 51.2748 43.9811 H 0 0 0 0 0
|
| 88 |
+
41.3686 51.4633 42.8644 H 0 0 0 0 0
|
| 89 |
+
40.2014 52.7995 44.4853 H 0 0 0 0 0
|
| 90 |
+
41.6236 52.7739 45.5805 H 0 0 0 0 0
|
| 91 |
+
41.4117 50.3974 45.8632 H 0 0 0 0 0
|
| 92 |
+
40.0387 50.3622 44.6818 H 0 0 0 0 0
|
| 93 |
+
39.2893 50.2817 46.9443 H 0 0 0 0 0
|
| 94 |
+
40.0541 51.7212 47.2901 H 0 0 0 0 0
|
| 95 |
+
38.7912 51.6888 46.2035 H 0 0 0 0 0
|
| 96 |
+
41.0636 55.6428 40.5620 H 0 0 0 0 0
|
| 97 |
+
43.6933 57.0210 40.4793 H 0 0 0 0 0
|
| 98 |
+
42.6657 56.7489 38.3218 H 0 0 0 0 0
|
| 99 |
+
42.5820 58.5238 38.8114 H 0 0 0 0 0
|
| 100 |
+
40.2607 58.2054 39.3706 H 0 0 0 0 0
|
| 101 |
+
40.3627 56.5026 38.7915 H 0 0 0 0 0
|
| 102 |
+
40.0292 57.1439 36.7193 H 0 0 0 0 0
|
| 103 |
+
41.4034 58.3214 36.8321 H 0 0 0 0 0
|
| 104 |
+
39.8242 59.9660 36.7948 H 0 0 0 0 0
|
| 105 |
+
36.8656 57.8815 38.6280 H 0 0 0 0 0
|
| 106 |
+
38.4197 57.0968 38.3281 H 0 0 0 0 0
|
| 107 |
+
37.8268 60.9575 37.1866 H 0 0 0 0 0
|
| 108 |
+
44.1935 58.5930 41.6998 H 0 0 0 0 0
|
| 109 |
+
42.1752 59.7589 43.4692 H 0 0 0 0 0
|
| 110 |
+
44.1670 61.0415 44.3572 H 0 0 0 0 0
|
| 111 |
+
45.1689 60.0478 43.1828 H 0 0 0 0 0
|
| 112 |
+
44.4312 58.0435 44.3246 H 0 0 0 0 0
|
| 113 |
+
43.5461 59.0726 45.5233 H 0 0 0 0 0
|
| 114 |
+
45.6153 60.0563 46.2358 H 0 0 0 0 0
|
| 115 |
+
46.5183 59.0840 45.0015 H 0 0 0 0 0
|
| 116 |
+
46.4764 57.2861 46.4260 H 0 0 0 0 0
|
| 117 |
+
43.7412 58.7722 49.0173 H 0 0 0 0 0
|
| 118 |
+
44.0955 59.6617 47.5325 H 0 0 0 0 0
|
| 119 |
+
46.0098 56.1635 48.3247 H 0 0 0 0 0
|
| 120 |
+
41.0110 60.6572 41.5435 H 0 0 0 0 0
|
| 121 |
+
41.9209 62.8894 39.9687 H 0 0 0 0 0
|
| 122 |
+
39.4012 61.6459 40.7987 H 0 0 0 0 0
|
| 123 |
+
39.9250 62.3568 39.2002 H 0 0 0 0 0
|
| 124 |
+
37.8841 65.1480 39.5296 H 0 0 0 0 0
|
| 125 |
+
38.7786 64.0148 38.5113 H 0 0 0 0 0
|
| 126 |
+
41.9612 62.3767 43.1908 H 0 0 0 0 0
|
| 127 |
+
41.9593 63.5507 45.1021 H 0 0 0 0 0
|
| 128 |
+
43.3612 65.7277 44.9757 H 0 0 0 0 0
|
| 129 |
+
44.3324 63.5041 45.4254 H 0 0 0 0 0
|
| 130 |
+
44.4406 63.1926 43.6754 H 0 0 0 0 0
|
| 131 |
+
45.4288 64.4768 44.4139 H 0 0 0 0 0
|
| 132 |
+
43.5432 64.9067 42.0550 H 0 0 0 0 0
|
| 133 |
+
42.7756 66.3837 42.6876 H 0 0 0 0 0
|
| 134 |
+
44.5341 66.1548 42.8496 H 0 0 0 0 0
|
| 135 |
+
41.3349 66.2865 43.0071 H 0 0 0 0 0
|
| 136 |
+
2 1 1 0 0 0
|
| 137 |
+
2 5 1 0 0 0
|
| 138 |
+
3 2 1 0 0 0
|
| 139 |
+
3 4 2 0 0 0
|
| 140 |
+
7 6 1 0 0 0
|
| 141 |
+
7 10 1 0 0 0
|
| 142 |
+
8 7 1 0 0 0
|
| 143 |
+
8 9 2 0 0 0
|
| 144 |
+
10 11 1 0 0 0
|
| 145 |
+
11 12 1 0 0 0
|
| 146 |
+
11 13 1 0 0 0
|
| 147 |
+
6 3 1 0 0 0
|
| 148 |
+
15 14 1 0 0 0
|
| 149 |
+
15 18 1 0 0 0
|
| 150 |
+
16 15 1 0 0 0
|
| 151 |
+
16 17 2 0 0 0
|
| 152 |
+
18 19 1 0 0 0
|
| 153 |
+
19 20 1 0 0 0
|
| 154 |
+
20 21 1 0 0 0
|
| 155 |
+
21 22 1 0 0 0
|
| 156 |
+
14 8 1 0 0 0
|
| 157 |
+
24 23 1 0 0 0
|
| 158 |
+
24 27 1 0 0 0
|
| 159 |
+
25 24 1 0 0 0
|
| 160 |
+
25 26 2 0 0 0
|
| 161 |
+
27 28 1 0 0 0
|
| 162 |
+
28 29 1 0 0 0
|
| 163 |
+
29 30 1 0 0 0
|
| 164 |
+
30 31 1 0 0 0
|
| 165 |
+
31 33 2 0 0 0
|
| 166 |
+
31 32 1 0 0 0
|
| 167 |
+
23 16 1 0 0 0
|
| 168 |
+
35 34 1 0 0 0
|
| 169 |
+
35 38 1 0 0 0
|
| 170 |
+
36 35 1 0 0 0
|
| 171 |
+
36 37 2 0 0 0
|
| 172 |
+
38 39 1 0 0 0
|
| 173 |
+
39 40 1 0 0 0
|
| 174 |
+
40 41 1 0 0 0
|
| 175 |
+
41 42 1 0 0 0
|
| 176 |
+
42 44 2 0 0 0
|
| 177 |
+
42 43 1 0 0 0
|
| 178 |
+
34 25 1 0 0 0
|
| 179 |
+
46 45 1 0 0 0
|
| 180 |
+
46 49 1 0 0 0
|
| 181 |
+
47 46 1 0 0 0
|
| 182 |
+
47 48 2 0 0 0
|
| 183 |
+
49 50 1 0 0 0
|
| 184 |
+
50 52 1 0 0 0
|
| 185 |
+
50 51 2 0 0 0
|
| 186 |
+
45 36 1 0 0 0
|
| 187 |
+
53 54 1 0 0 0
|
| 188 |
+
54 57 1 0 0 0
|
| 189 |
+
54 55 1 0 0 0
|
| 190 |
+
55 56 2 0 0 0
|
| 191 |
+
57 59 1 0 0 0
|
| 192 |
+
57 58 1 0 0 0
|
| 193 |
+
47 53 1 0 0 0
|
| 194 |
+
55 60 1 0 0 0
|
| 195 |
+
1 61 1 0 0 0
|
| 196 |
+
1 62 1 0 0 0
|
| 197 |
+
1 63 1 0 0 0
|
| 198 |
+
2 64 1 0 0 0
|
| 199 |
+
5 65 1 0 0 0
|
| 200 |
+
5 66 1 0 0 0
|
| 201 |
+
5 67 1 0 0 0
|
| 202 |
+
6 68 1 0 0 0
|
| 203 |
+
7 69 1 0 0 0
|
| 204 |
+
10 70 1 0 0 0
|
| 205 |
+
10 71 1 0 0 0
|
| 206 |
+
11 72 1 0 0 0
|
| 207 |
+
12 73 1 0 0 0
|
| 208 |
+
12 74 1 0 0 0
|
| 209 |
+
12 75 1 0 0 0
|
| 210 |
+
13 76 1 0 0 0
|
| 211 |
+
13 77 1 0 0 0
|
| 212 |
+
13 78 1 0 0 0
|
| 213 |
+
14 79 1 0 0 0
|
| 214 |
+
15 80 1 0 0 0
|
| 215 |
+
18 81 1 0 0 0
|
| 216 |
+
18 82 1 0 0 0
|
| 217 |
+
19 83 1 0 0 0
|
| 218 |
+
19 84 1 0 0 0
|
| 219 |
+
20 85 1 0 0 0
|
| 220 |
+
20 86 1 0 0 0
|
| 221 |
+
21 87 1 0 0 0
|
| 222 |
+
21 88 1 0 0 0
|
| 223 |
+
22 89 1 0 0 0
|
| 224 |
+
22 90 1 0 0 0
|
| 225 |
+
22 91 1 0 0 0
|
| 226 |
+
23 92 1 0 0 0
|
| 227 |
+
24 93 1 0 0 0
|
| 228 |
+
27 94 1 0 0 0
|
| 229 |
+
27 95 1 0 0 0
|
| 230 |
+
28 96 1 0 0 0
|
| 231 |
+
28 97 1 0 0 0
|
| 232 |
+
29 98 1 0 0 0
|
| 233 |
+
29 99 1 0 0 0
|
| 234 |
+
30100 1 0 0 0
|
| 235 |
+
32101 1 0 0 0
|
| 236 |
+
32102 1 0 0 0
|
| 237 |
+
33103 1 0 0 0
|
| 238 |
+
34104 1 0 0 0
|
| 239 |
+
35105 1 0 0 0
|
| 240 |
+
38106 1 0 0 0
|
| 241 |
+
38107 1 0 0 0
|
| 242 |
+
39108 1 0 0 0
|
| 243 |
+
39109 1 0 0 0
|
| 244 |
+
40110 1 0 0 0
|
| 245 |
+
40111 1 0 0 0
|
| 246 |
+
41112 1 0 0 0
|
| 247 |
+
43113 1 0 0 0
|
| 248 |
+
43114 1 0 0 0
|
| 249 |
+
44115 1 0 0 0
|
| 250 |
+
45116 1 0 0 0
|
| 251 |
+
46117 1 0 0 0
|
| 252 |
+
49118 1 0 0 0
|
| 253 |
+
49119 1 0 0 0
|
| 254 |
+
52120 1 0 0 0
|
| 255 |
+
52121 1 0 0 0
|
| 256 |
+
53122 1 0 0 0
|
| 257 |
+
54123 1 0 0 0
|
| 258 |
+
57124 1 0 0 0
|
| 259 |
+
58125 1 0 0 0
|
| 260 |
+
58126 1 0 0 0
|
| 261 |
+
58127 1 0 0 0
|
| 262 |
+
59128 1 0 0 0
|
| 263 |
+
59129 1 0 0 0
|
| 264 |
+
59130 1 0 0 0
|
| 265 |
+
60131 1 0 0 0
|
| 266 |
+
M END
|
| 267 |
+
$$$$
|
1iq1/1iq1_protein_esmfold_aligned_tr_fix.pdb
ADDED
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1iq1/1iq1_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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|
1lek/1lek_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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1lek/1lek_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m0q/1m0q_ligand.mol2
ADDED
|
@@ -0,0 +1,84 @@
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|
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|
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|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m0q_ligand
|
| 7 |
+
34 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 15.8650 51.0490 19.8310 C.3 1 EPC 0.0846
|
| 14 |
+
2 N2 16.0090 51.2470 18.4280 N.2 1 EPC -0.3207
|
| 15 |
+
3 N1 17.1620 52.5670 13.6290 N.ar 1 EPC -0.3082
|
| 16 |
+
4 C2 16.0370 52.8770 14.4570 C.ar 1 EPC 0.0567
|
| 17 |
+
5 C2A 14.9410 53.8310 13.9430 C.3 1 EPC -0.0186
|
| 18 |
+
6 C3 15.9660 52.3420 15.7510 C.ar 1 EPC 0.1344
|
| 19 |
+
7 O1 14.8760 52.6630 16.5590 O.3 1 EPC -0.3217
|
| 20 |
+
8 C4 17.0930 51.4470 16.2780 C.ar 1 EPC 0.0602
|
| 21 |
+
9 C4A 17.0100 50.9300 17.7030 C.2 1 EPC 0.0185
|
| 22 |
+
10 C5 18.2030 51.1800 15.4230 C.ar 1 EPC 0.0196
|
| 23 |
+
11 C6 18.1880 51.7820 14.0290 C.ar 1 EPC 0.0031
|
| 24 |
+
12 C5A 19.4040 50.3410 15.8680 C.3 1 EPC 0.1176
|
| 25 |
+
13 O2 18.9320 49.0270 16.0370 O.3 1 EPC -0.2621
|
| 26 |
+
14 P1 20.0160 48.0930 16.6400 P.3 1 EPC 0.2042
|
| 27 |
+
15 O3 19.3910 46.7170 16.8530 O.co2 1 EPC -0.5536
|
| 28 |
+
16 O4 21.2570 47.9760 15.8240 O.co2 1 EPC -0.5536
|
| 29 |
+
17 O5 20.4740 48.7930 17.9260 O.co2 1 EPC -0.5536
|
| 30 |
+
18 P2 14.2540 51.0870 20.2920 P.3 1 EPC 0.0723
|
| 31 |
+
19 O7 13.5500 52.3430 19.6510 O.co2 1 EPC -0.5614
|
| 32 |
+
20 O8 13.6400 49.7540 19.8510 O.co2 1 EPC -0.5614
|
| 33 |
+
21 O6 14.1400 51.0740 21.8940 O.co2 1 EPC -0.5614
|
| 34 |
+
22 CA 16.6140 49.7340 20.3460 C.3 1 EPC -0.0365
|
| 35 |
+
23 H1 16.3559 51.9017 20.3228 H 1 EPC 0.0615
|
| 36 |
+
24 H2 15.1762 54.1388 12.9135 H 1 EPC 0.0386
|
| 37 |
+
25 H3 14.8953 54.7195 14.5899 H 1 EPC 0.0386
|
| 38 |
+
26 H4 13.9694 53.3156 13.9587 H 1 EPC 0.0386
|
| 39 |
+
27 H5 15.1814 53.1196 17.3341 H 1 EPC 0.2533
|
| 40 |
+
28 H6 17.7982 50.2939 18.1031 H 1 EPC 0.1083
|
| 41 |
+
29 H7 19.0072 51.5807 13.3483 H 1 EPC 0.0658
|
| 42 |
+
30 H8 19.8056 50.7256 16.8171 H 1 EPC 0.0800
|
| 43 |
+
31 H9 20.1909 50.3663 15.0998 H 1 EPC 0.0800
|
| 44 |
+
32 H10 17.6638 49.7579 20.0183 H 1 EPC 0.0255
|
| 45 |
+
33 H11 16.1200 48.8438 19.9295 H 1 EPC 0.0255
|
| 46 |
+
34 H12 16.5737 49.6955 21.4446 H 1 EPC 0.0255
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 22 1
|
| 49 |
+
2 1 18 1
|
| 50 |
+
3 1 2 1
|
| 51 |
+
4 2 9 2
|
| 52 |
+
5 9 8 1
|
| 53 |
+
6 8 10 ar
|
| 54 |
+
7 8 6 ar
|
| 55 |
+
8 6 7 1
|
| 56 |
+
9 6 4 ar
|
| 57 |
+
10 4 5 1
|
| 58 |
+
11 4 3 ar
|
| 59 |
+
12 3 11 ar
|
| 60 |
+
13 11 10 ar
|
| 61 |
+
14 10 12 1
|
| 62 |
+
15 12 13 1
|
| 63 |
+
16 13 14 1
|
| 64 |
+
17 14 17 ar
|
| 65 |
+
18 14 16 ar
|
| 66 |
+
19 14 15 ar
|
| 67 |
+
20 18 21 ar
|
| 68 |
+
21 18 20 ar
|
| 69 |
+
22 18 19 ar
|
| 70 |
+
23 1 23 1
|
| 71 |
+
24 5 24 1
|
| 72 |
+
25 5 25 1
|
| 73 |
+
26 5 26 1
|
| 74 |
+
27 7 27 1
|
| 75 |
+
28 9 28 1
|
| 76 |
+
29 11 29 1
|
| 77 |
+
30 12 30 1
|
| 78 |
+
31 12 31 1
|
| 79 |
+
32 22 32 1
|
| 80 |
+
33 22 33 1
|
| 81 |
+
34 22 34 1
|
| 82 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 83 |
+
1 EPC 1
|
| 84 |
+
|
1m0q/1m0q_ligand.sdf
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
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|
|
|
|
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|
|
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|
|
|
|
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|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m0q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
38 38 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.8650 51.0490 19.8310 C 0 0 0 0 0
|
| 6 |
+
16.0090 51.2470 18.4280 N 0 0 0 0 0
|
| 7 |
+
17.1620 52.5670 13.6290 N 0 0 0 0 0
|
| 8 |
+
16.0370 52.8770 14.4570 C 0 0 0 0 0
|
| 9 |
+
14.9410 53.8310 13.9430 C 0 0 0 0 0
|
| 10 |
+
15.9660 52.3420 15.7510 C 0 0 0 0 0
|
| 11 |
+
14.8760 52.6630 16.5590 O 0 0 0 0 0
|
| 12 |
+
17.0930 51.4470 16.2780 C 0 0 0 0 0
|
| 13 |
+
17.0100 50.9300 17.7030 C 0 0 0 0 0
|
| 14 |
+
18.2030 51.1800 15.4230 C 0 0 0 0 0
|
| 15 |
+
18.1880 51.7820 14.0290 C 0 0 0 0 0
|
| 16 |
+
19.4040 50.3410 15.8680 C 0 0 0 0 0
|
| 17 |
+
18.9320 49.0270 16.0370 O 0 0 0 0 0
|
| 18 |
+
20.0160 48.0930 16.6400 P 0 0 0 0 0
|
| 19 |
+
19.3910 46.7170 16.8530 O 0 0 0 0 0
|
| 20 |
+
21.2570 47.9760 15.8240 O 0 0 0 0 0
|
| 21 |
+
20.4740 48.7930 17.9260 O 0 0 0 0 0
|
| 22 |
+
14.2540 51.0870 20.2920 P 0 0 0 0 0
|
| 23 |
+
13.5500 52.3430 19.6510 O 0 0 0 0 0
|
| 24 |
+
13.6400 49.7540 19.8510 O 0 0 0 0 0
|
| 25 |
+
14.1400 51.0740 21.8940 O 0 0 0 0 0
|
| 26 |
+
16.6140 49.7340 20.3460 C 0 0 0 0 0
|
| 27 |
+
16.3609 51.8861 20.3223 H 0 0 0 0 0
|
| 28 |
+
13.9788 53.3192 13.9591 H 0 0 0 0 0
|
| 29 |
+
14.8967 54.7109 14.5848 H 0 0 0 0 0
|
| 30 |
+
15.1751 54.1353 12.9229 H 0 0 0 0 0
|
| 31 |
+
14.2724 53.2276 16.0706 H 0 0 0 0 0
|
| 32 |
+
17.7989 50.2933 18.1034 H 0 0 0 0 0
|
| 33 |
+
19.0117 51.5796 13.3445 H 0 0 0 0 0
|
| 34 |
+
19.8271 50.7262 16.7957 H 0 0 0 0 0
|
| 35 |
+
20.2017 50.3769 15.1261 H 0 0 0 0 0
|
| 36 |
+
18.5934 46.8071 17.3795 H 0 0 0 0 0
|
| 37 |
+
19.7223 48.9069 18.5121 H 0 0 0 0 0
|
| 38 |
+
13.9779 53.1431 19.9646 H 0 0 0 0 0
|
| 39 |
+
14.5089 51.8871 22.2465 H 0 0 0 0 0
|
| 40 |
+
16.5733 49.6970 21.4346 H 0 0 0 0 0
|
| 41 |
+
16.1236 48.8527 19.9327 H 0 0 0 0 0
|
| 42 |
+
17.6540 49.7588 20.0206 H 0 0 0 0 0
|
| 43 |
+
1 22 1 0 0 0
|
| 44 |
+
1 18 1 0 0 0
|
| 45 |
+
1 2 1 0 0 0
|
| 46 |
+
2 9 2 0 0 0
|
| 47 |
+
9 8 1 0 0 0
|
| 48 |
+
8 10 4 0 0 0
|
| 49 |
+
8 6 4 0 0 0
|
| 50 |
+
6 7 1 0 0 0
|
| 51 |
+
6 4 4 0 0 0
|
| 52 |
+
4 5 1 0 0 0
|
| 53 |
+
4 3 4 0 0 0
|
| 54 |
+
3 11 4 0 0 0
|
| 55 |
+
11 10 4 0 0 0
|
| 56 |
+
10 12 1 0 0 0
|
| 57 |
+
12 13 1 0 0 0
|
| 58 |
+
13 14 1 0 0 0
|
| 59 |
+
14 17 1 0 0 0
|
| 60 |
+
14 16 2 0 0 0
|
| 61 |
+
14 15 1 0 0 0
|
| 62 |
+
18 21 1 0 0 0
|
| 63 |
+
18 20 2 0 0 0
|
| 64 |
+
18 19 1 0 0 0
|
| 65 |
+
1 23 1 0 0 0
|
| 66 |
+
5 24 1 0 0 0
|
| 67 |
+
5 25 1 0 0 0
|
| 68 |
+
5 26 1 0 0 0
|
| 69 |
+
7 27 1 0 0 0
|
| 70 |
+
9 28 1 0 0 0
|
| 71 |
+
11 29 1 0 0 0
|
| 72 |
+
12 30 1 0 0 0
|
| 73 |
+
12 31 1 0 0 0
|
| 74 |
+
15 32 1 0 0 0
|
| 75 |
+
17 33 1 0 0 0
|
| 76 |
+
19 34 1 0 0 0
|
| 77 |
+
21 35 1 0 0 0
|
| 78 |
+
22 36 1 0 0 0
|
| 79 |
+
22 37 1 0 0 0
|
| 80 |
+
22 38 1 0 0 0
|
| 81 |
+
M END
|
| 82 |
+
$$$$
|
1m0q/1m0q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m0q/1m0q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mnc/1mnc_ligand.mol2
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mnc_ligand
|
| 7 |
+
52 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -1.3850 30.5520 22.4640 C.2 1 PLH 0.2013
|
| 14 |
+
2 C2 -2.4560 29.6990 22.9610 C.3 1 PLH 0.0585
|
| 15 |
+
3 C3 -2.8150 28.6040 21.9250 C.3 1 PLH 0.0657
|
| 16 |
+
4 C4 -1.6460 27.6780 21.5070 C.3 1 PLH -0.0288
|
| 17 |
+
5 C5 -1.7950 26.6720 20.3490 C.3 1 PLH -0.0443
|
| 18 |
+
6 C6 -1.8480 27.4200 18.9930 C.3 1 PLH -0.0625
|
| 19 |
+
7 C7 -0.5380 25.8050 20.2770 C.3 1 PLH -0.0625
|
| 20 |
+
8 C8 -3.9840 27.8500 22.3950 C.2 1 PLH 0.1837
|
| 21 |
+
9 C9 -6.3010 27.1380 22.0590 C.3 1 PLH 0.1402
|
| 22 |
+
10 C10 -6.4320 25.7800 21.5310 C.2 1 PLH 0.2035
|
| 23 |
+
11 C11 -6.9760 23.5280 22.0790 C.3 1 PLH 0.0196
|
| 24 |
+
12 C12 -7.5580 27.8650 21.5540 C.3 1 PLH 0.0214
|
| 25 |
+
13 C13 -7.7780 29.1720 22.1900 C.ar 1 PLH -0.0386
|
| 26 |
+
14 C14 -7.4810 30.3530 21.5530 C.ar 1 PLH -0.0601
|
| 27 |
+
15 C15 -7.6900 31.5700 22.1720 C.ar 1 PLH -0.0686
|
| 28 |
+
16 C16 -8.1990 31.5970 23.4700 C.ar 1 PLH -0.0687
|
| 29 |
+
17 C17 -8.4790 30.4520 24.1450 C.ar 1 PLH -0.0686
|
| 30 |
+
18 C18 -8.2810 29.2580 23.4830 C.ar 1 PLH -0.0601
|
| 31 |
+
19 N1 -0.1510 30.5060 22.9860 N.am 1 PLH -0.1641
|
| 32 |
+
20 N2 -5.1290 27.8230 21.6570 N.am 1 PLH -0.2635
|
| 33 |
+
21 N3 -6.7760 24.8860 22.4380 N.am 1 PLH -0.2880
|
| 34 |
+
22 O1 0.8610 31.1850 22.5810 O.3 1 PLH -0.2717
|
| 35 |
+
23 O2 -1.6560 31.3070 21.5320 O.2 1 PLH -0.3968
|
| 36 |
+
24 O3 -3.9210 27.2370 23.4660 O.2 1 PLH -0.3965
|
| 37 |
+
25 O4 -6.2180 25.5760 20.3170 O.2 1 PLH -0.3944
|
| 38 |
+
26 H1 -3.3459 30.3151 23.1571 H 1 PLH 0.0529
|
| 39 |
+
27 H2 -2.1298 29.2182 23.8950 H 1 PLH 0.0529
|
| 40 |
+
28 H3 -3.1208 29.1320 21.0097 H 1 PLH 0.0563
|
| 41 |
+
29 H4 -1.3812 27.0897 22.3980 H 1 PLH 0.0296
|
| 42 |
+
30 H5 -0.8069 28.3373 21.2402 H 1 PLH 0.0296
|
| 43 |
+
31 H6 -2.6950 26.0566 20.4944 H 1 PLH 0.0297
|
| 44 |
+
32 H7 -1.9543 26.6911 18.1761 H 1 PLH 0.0232
|
| 45 |
+
33 H8 -0.9197 27.9935 18.8541 H 1 PLH 0.0232
|
| 46 |
+
34 H9 -2.7076 28.1063 18.9861 H 1 PLH 0.0232
|
| 47 |
+
35 H10 -0.4301 25.2373 21.2130 H 1 PLH 0.0232
|
| 48 |
+
36 H11 0.3432 26.4478 20.1344 H 1 PLH 0.0232
|
| 49 |
+
37 H12 -0.6226 25.1060 19.4319 H 1 PLH 0.0232
|
| 50 |
+
38 H13 -6.3073 27.0983 23.1583 H 1 PLH 0.0823
|
| 51 |
+
39 H14 -7.2554 22.9500 22.9722 H 1 PLH 0.0484
|
| 52 |
+
40 H15 -6.0468 23.1203 21.6543 H 1 PLH 0.0484
|
| 53 |
+
41 H16 -7.7809 23.4608 21.3323 H 1 PLH 0.0484
|
| 54 |
+
42 H17 -8.4323 27.2287 21.7557 H 1 PLH 0.0474
|
| 55 |
+
43 H18 -7.4587 28.0186 20.4693 H 1 PLH 0.0474
|
| 56 |
+
44 H19 -7.0759 30.3290 20.5478 H 1 PLH 0.0557
|
| 57 |
+
45 H20 -7.4608 32.4944 21.6542 H 1 PLH 0.0599
|
| 58 |
+
46 H21 -8.3750 32.5525 23.9507 H 1 PLH 0.0559
|
| 59 |
+
47 H22 -8.8442 30.4756 25.1653 H 1 PLH 0.0599
|
| 60 |
+
48 H23 -8.5310 28.3378 23.9986 H 1 PLH 0.0557
|
| 61 |
+
49 H24 -0.0058 29.8884 23.7590 H 1 PLH 0.2216
|
| 62 |
+
50 H25 -5.1423 28.3129 20.7853 H 1 PLH 0.1884
|
| 63 |
+
51 H26 -6.8972 25.1687 23.3895 H 1 PLH 0.1848
|
| 64 |
+
52 H27 1.6175 30.9728 23.1149 H 1 PLH 0.2490
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 2 1 1
|
| 67 |
+
2 1 19 am
|
| 68 |
+
3 1 23 2
|
| 69 |
+
4 3 2 1
|
| 70 |
+
5 3 4 1
|
| 71 |
+
6 8 3 1
|
| 72 |
+
7 4 5 1
|
| 73 |
+
8 5 6 1
|
| 74 |
+
9 5 7 1
|
| 75 |
+
10 20 8 am
|
| 76 |
+
11 8 24 2
|
| 77 |
+
12 9 10 1
|
| 78 |
+
13 9 12 1
|
| 79 |
+
14 9 20 1
|
| 80 |
+
15 10 21 am
|
| 81 |
+
16 10 25 2
|
| 82 |
+
17 21 11 1
|
| 83 |
+
18 12 13 1
|
| 84 |
+
19 13 14 ar
|
| 85 |
+
20 13 18 ar
|
| 86 |
+
21 14 15 ar
|
| 87 |
+
22 15 16 ar
|
| 88 |
+
23 16 17 ar
|
| 89 |
+
24 17 18 ar
|
| 90 |
+
25 19 22 1
|
| 91 |
+
26 2 26 1
|
| 92 |
+
27 2 27 1
|
| 93 |
+
28 3 28 1
|
| 94 |
+
29 4 29 1
|
| 95 |
+
30 4 30 1
|
| 96 |
+
31 5 31 1
|
| 97 |
+
32 6 32 1
|
| 98 |
+
33 6 33 1
|
| 99 |
+
34 6 34 1
|
| 100 |
+
35 7 35 1
|
| 101 |
+
36 7 36 1
|
| 102 |
+
37 7 37 1
|
| 103 |
+
38 9 38 1
|
| 104 |
+
39 11 39 1
|
| 105 |
+
40 11 40 1
|
| 106 |
+
41 11 41 1
|
| 107 |
+
42 12 42 1
|
| 108 |
+
43 12 43 1
|
| 109 |
+
44 14 44 1
|
| 110 |
+
45 15 45 1
|
| 111 |
+
46 16 46 1
|
| 112 |
+
47 17 47 1
|
| 113 |
+
48 18 48 1
|
| 114 |
+
49 19 49 1
|
| 115 |
+
50 20 50 1
|
| 116 |
+
51 21 51 1
|
| 117 |
+
52 22 52 1
|
| 118 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 119 |
+
1 PLH 1
|
| 120 |
+
|
1mnc/1mnc_ligand.sdf
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1mnc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 52 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-1.3850 30.5520 22.4640 C 0 0 0 0 0
|
| 6 |
+
-2.4560 29.6990 22.9610 C 0 0 0 0 0
|
| 7 |
+
-2.8150 28.6040 21.9250 C 0 0 0 0 0
|
| 8 |
+
-1.6460 27.6780 21.5070 C 0 0 0 0 0
|
| 9 |
+
-1.7950 26.6720 20.3490 C 0 0 0 0 0
|
| 10 |
+
-1.8480 27.4200 18.9930 C 0 0 0 0 0
|
| 11 |
+
-0.5380 25.8050 20.2770 C 0 0 0 0 0
|
| 12 |
+
-3.9840 27.8500 22.3950 C 0 0 0 0 0
|
| 13 |
+
-6.3010 27.1380 22.0590 C 0 0 0 0 0
|
| 14 |
+
-6.4320 25.7800 21.5310 C 0 0 0 0 0
|
| 15 |
+
-6.9760 23.5280 22.0790 C 0 0 0 0 0
|
| 16 |
+
-7.5580 27.8650 21.5540 C 0 0 0 0 0
|
| 17 |
+
-7.7780 29.1720 22.1900 C 0 0 0 0 0
|
| 18 |
+
-7.4810 30.3530 21.5530 C 0 0 0 0 0
|
| 19 |
+
-7.6900 31.5700 22.1720 C 0 0 0 0 0
|
| 20 |
+
-8.1990 31.5970 23.4700 C 0 0 0 0 0
|
| 21 |
+
-8.4790 30.4520 24.1450 C 0 0 0 0 0
|
| 22 |
+
-8.2810 29.2580 23.4830 C 0 0 0 0 0
|
| 23 |
+
-0.1510 30.5060 22.9860 N 0 0 0 0 0
|
| 24 |
+
-5.1290 27.8230 21.6570 N 0 0 0 0 0
|
| 25 |
+
-6.7760 24.8860 22.4380 N 0 0 0 0 0
|
| 26 |
+
0.8610 31.1850 22.5810 O 0 0 0 0 0
|
| 27 |
+
-1.6560 31.3070 21.5320 O 0 0 0 0 0
|
| 28 |
+
-3.9210 27.2370 23.4660 O 0 0 0 0 0
|
| 29 |
+
-6.2180 25.5760 20.3170 O 0 0 0 0 0
|
| 30 |
+
-3.3381 30.3130 23.1426 H 0 0 0 0 0
|
| 31 |
+
-2.1228 29.2169 23.8801 H 0 0 0 0 0
|
| 32 |
+
-3.0600 29.1251 20.9995 H 0 0 0 0 0
|
| 33 |
+
-1.4858 27.0479 22.3819 H 0 0 0 0 0
|
| 34 |
+
-0.8781 28.3679 21.1570 H 0 0 0 0 0
|
| 35 |
+
-2.7002 26.0905 20.5238 H 0 0 0 0 0
|
| 36 |
+
-0.9486 28.0249 18.8778 H 0 0 0 0 0
|
| 37 |
+
-1.9060 26.6947 18.1814 H 0 0 0 0 0
|
| 38 |
+
-2.7265 28.0647 18.9693 H 0 0 0 0 0
|
| 39 |
+
-0.6231 25.1129 19.4393 H 0 0 0 0 0
|
| 40 |
+
0.3343 26.4431 20.1356 H 0 0 0 0 0
|
| 41 |
+
-0.4321 25.2430 21.2050 H 0 0 0 0 0
|
| 42 |
+
-6.2125 27.1063 23.1449 H 0 0 0 0 0
|
| 43 |
+
-7.7737 23.4628 21.3390 H 0 0 0 0 0
|
| 44 |
+
-6.0546 23.1253 21.6583 H 0 0 0 0 0
|
| 45 |
+
-7.2528 22.9563 22.9648 H 0 0 0 0 0
|
| 46 |
+
-8.4165 27.2371 21.7924 H 0 0 0 0 0
|
| 47 |
+
-7.4276 28.0393 20.4860 H 0 0 0 0 0
|
| 48 |
+
-7.0736 30.3289 20.5423 H 0 0 0 0 0
|
| 49 |
+
-7.4595 32.4995 21.6514 H 0 0 0 0 0
|
| 50 |
+
-8.3760 32.5578 23.9534 H 0 0 0 0 0
|
| 51 |
+
-8.8463 30.4757 25.1710 H 0 0 0 0 0
|
| 52 |
+
-8.5324 28.3327 24.0014 H 0 0 0 0 0
|
| 53 |
+
-0.0029 29.8761 23.7744 H 0 0 0 0 0
|
| 54 |
+
-5.1425 28.3227 20.7679 H 0 0 0 0 0
|
| 55 |
+
-6.8996 25.1743 23.4086 H 0 0 0 0 0
|
| 56 |
+
1.6255 30.9705 23.1206 H 0 0 0 0 0
|
| 57 |
+
2 1 1 0 0 0
|
| 58 |
+
1 19 1 0 0 0
|
| 59 |
+
1 23 2 0 0 0
|
| 60 |
+
3 2 1 0 0 0
|
| 61 |
+
3 4 1 0 0 0
|
| 62 |
+
8 3 1 0 0 0
|
| 63 |
+
4 5 1 0 0 0
|
| 64 |
+
5 6 1 0 0 0
|
| 65 |
+
5 7 1 0 0 0
|
| 66 |
+
20 8 1 0 0 0
|
| 67 |
+
8 24 2 0 0 0
|
| 68 |
+
9 10 1 0 0 0
|
| 69 |
+
9 12 1 0 0 0
|
| 70 |
+
9 20 1 0 0 0
|
| 71 |
+
10 21 1 0 0 0
|
| 72 |
+
10 25 2 0 0 0
|
| 73 |
+
21 11 1 0 0 0
|
| 74 |
+
12 13 1 0 0 0
|
| 75 |
+
13 14 4 0 0 0
|
| 76 |
+
13 18 4 0 0 0
|
| 77 |
+
14 15 4 0 0 0
|
| 78 |
+
15 16 4 0 0 0
|
| 79 |
+
16 17 4 0 0 0
|
| 80 |
+
17 18 4 0 0 0
|
| 81 |
+
19 22 1 0 0 0
|
| 82 |
+
2 26 1 0 0 0
|
| 83 |
+
2 27 1 0 0 0
|
| 84 |
+
3 28 1 0 0 0
|
| 85 |
+
4 29 1 0 0 0
|
| 86 |
+
4 30 1 0 0 0
|
| 87 |
+
5 31 1 0 0 0
|
| 88 |
+
6 32 1 0 0 0
|
| 89 |
+
6 33 1 0 0 0
|
| 90 |
+
6 34 1 0 0 0
|
| 91 |
+
7 35 1 0 0 0
|
| 92 |
+
7 36 1 0 0 0
|
| 93 |
+
7 37 1 0 0 0
|
| 94 |
+
9 38 1 0 0 0
|
| 95 |
+
11 39 1 0 0 0
|
| 96 |
+
11 40 1 0 0 0
|
| 97 |
+
11 41 1 0 0 0
|
| 98 |
+
12 42 1 0 0 0
|
| 99 |
+
12 43 1 0 0 0
|
| 100 |
+
14 44 1 0 0 0
|
| 101 |
+
15 45 1 0 0 0
|
| 102 |
+
16 46 1 0 0 0
|
| 103 |
+
17 47 1 0 0 0
|
| 104 |
+
18 48 1 0 0 0
|
| 105 |
+
19 49 1 0 0 0
|
| 106 |
+
20 50 1 0 0 0
|
| 107 |
+
21 51 1 0 0 0
|
| 108 |
+
22 52 1 0 0 0
|
| 109 |
+
M END
|
| 110 |
+
$$$$
|
1mnc/1mnc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mnc/1mnc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n3w/1n3w_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n3w/1n3w_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1njd/1njd_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
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|
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|
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|
|
|
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|
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|
|
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|
|
|
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|
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|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1njd_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 14.3370 48.9220 -53.7510 N.am 1 UMP -0.1618
|
| 14 |
+
2 C2 13.7210 47.7480 -53.2950 C.2 1 UMP 0.3327
|
| 15 |
+
3 N3 13.1870 47.7900 -52.0450 N.am 1 UMP -0.1865
|
| 16 |
+
4 C4 13.1950 48.8840 -51.2070 C.2 1 UMP 0.1822
|
| 17 |
+
5 C5 13.8270 50.0850 -51.7730 C.2 1 UMP 0.0062
|
| 18 |
+
6 C6 14.3800 50.0490 -53.0580 C.2 1 UMP 0.0590
|
| 19 |
+
7 O2 13.5560 46.7160 -53.9220 O.2 1 UMP -0.3815
|
| 20 |
+
8 O4 12.7370 48.7600 -50.0710 O.2 1 UMP -0.4124
|
| 21 |
+
9 C1 15.2860 48.8570 -54.8720 C.3 1 UMP 0.1800
|
| 22 |
+
10 C2 14.9090 48.3410 -56.2530 C.3 1 UMP 0.0316
|
| 23 |
+
11 C3 16.2430 48.4610 -56.9730 C.3 1 UMP 0.0890
|
| 24 |
+
12 C4 16.8010 49.8430 -56.6170 C.3 1 UMP 0.1156
|
| 25 |
+
13 O3 17.0720 47.4190 -56.4130 O.3 1 UMP -0.3890
|
| 26 |
+
14 O4 16.2780 49.9550 -55.1960 O.3 1 UMP -0.3387
|
| 27 |
+
15 C5 16.1420 50.9350 -57.4670 C.3 1 UMP 0.1071
|
| 28 |
+
16 O5 16.5150 50.8640 -58.8880 O.3 1 UMP -0.2734
|
| 29 |
+
17 P 15.7870 51.8270 -59.9230 P.3 1 UMP 0.2008
|
| 30 |
+
18 O1P 14.7100 51.0060 -60.4670 O.co2 1 UMP -0.5537
|
| 31 |
+
19 O2P 15.1840 53.0580 -59.4170 O.co2 1 UMP -0.5537
|
| 32 |
+
20 O3P 16.7390 52.1750 -60.9980 O.co2 1 UMP -0.5537
|
| 33 |
+
21 H1 12.7516 46.9564 -51.7051 H 1 UMP 0.2259
|
| 34 |
+
22 H2 13.8648 51.0046 -51.1909 H 1 UMP 0.0258
|
| 35 |
+
23 H3 14.8410 50.9391 -53.4835 H 1 UMP 0.1178
|
| 36 |
+
24 H4 15.9366 48.0570 -54.4889 H 1 UMP 0.0970
|
| 37 |
+
25 H5 14.1370 48.9679 -56.7231 H 1 UMP 0.0345
|
| 38 |
+
26 H6 14.5614 47.2981 -56.2150 H 1 UMP 0.0345
|
| 39 |
+
27 H7 16.1384 48.3455 -58.0619 H 1 UMP 0.0622
|
| 40 |
+
28 H8 17.8976 49.8945 -56.6862 H 1 UMP 0.0649
|
| 41 |
+
29 H9 16.7115 46.5709 -56.6435 H 1 UMP 0.2099
|
| 42 |
+
30 H10 16.4465 51.9162 -57.0738 H 1 UMP 0.0639
|
| 43 |
+
31 H11 15.0500 50.8303 -57.3861 H 1 UMP 0.0639
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 am
|
| 46 |
+
2 1 6 1
|
| 47 |
+
3 1 9 1
|
| 48 |
+
4 2 3 am
|
| 49 |
+
5 2 7 2
|
| 50 |
+
6 3 4 am
|
| 51 |
+
7 4 5 1
|
| 52 |
+
8 4 8 2
|
| 53 |
+
9 5 6 2
|
| 54 |
+
10 9 10 1
|
| 55 |
+
11 9 14 1
|
| 56 |
+
12 10 11 1
|
| 57 |
+
13 11 12 1
|
| 58 |
+
14 11 13 1
|
| 59 |
+
15 12 14 1
|
| 60 |
+
16 12 15 1
|
| 61 |
+
17 15 16 1
|
| 62 |
+
18 16 17 1
|
| 63 |
+
19 17 18 ar
|
| 64 |
+
20 17 19 ar
|
| 65 |
+
21 17 20 ar
|
| 66 |
+
22 3 21 1
|
| 67 |
+
23 5 22 1
|
| 68 |
+
24 6 23 1
|
| 69 |
+
25 9 24 1
|
| 70 |
+
26 10 25 1
|
| 71 |
+
27 10 26 1
|
| 72 |
+
28 11 27 1
|
| 73 |
+
29 12 28 1
|
| 74 |
+
30 13 29 1
|
| 75 |
+
31 15 30 1
|
| 76 |
+
32 15 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 UMP 1
|
| 79 |
+
|
1njd/1njd_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1njd_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.3370 48.9220 -53.7510 N 0 0 0 0 0
|
| 6 |
+
13.7210 47.7480 -53.2950 C 0 0 0 0 0
|
| 7 |
+
13.1870 47.7900 -52.0450 N 0 0 0 0 0
|
| 8 |
+
13.1950 48.8840 -51.2070 C 0 0 0 0 0
|
| 9 |
+
13.8270 50.0850 -51.7730 C 0 0 0 0 0
|
| 10 |
+
14.3800 50.0490 -53.0580 C 0 0 0 0 0
|
| 11 |
+
13.5560 46.7160 -53.9220 O 0 0 0 0 0
|
| 12 |
+
12.7370 48.7600 -50.0710 O 0 0 0 0 0
|
| 13 |
+
15.2860 48.8570 -54.8720 C 0 0 0 0 0
|
| 14 |
+
14.9090 48.3410 -56.2530 C 0 0 0 0 0
|
| 15 |
+
16.2430 48.4610 -56.9730 C 0 0 0 0 0
|
| 16 |
+
16.8010 49.8430 -56.6170 C 0 0 0 0 0
|
| 17 |
+
17.0720 47.4190 -56.4130 O 0 0 0 0 0
|
| 18 |
+
16.2780 49.9550 -55.1960 O 0 0 0 0 0
|
| 19 |
+
16.1420 50.9350 -57.4670 C 0 0 0 0 0
|
| 20 |
+
16.5150 50.8640 -58.8880 O 0 0 0 0 0
|
| 21 |
+
15.7870 51.8270 -59.9230 P 0 0 0 0 0
|
| 22 |
+
14.7100 51.0060 -60.4670 O 0 0 0 0 0
|
| 23 |
+
15.1840 53.0580 -59.4170 O 0 0 0 0 0
|
| 24 |
+
16.7390 52.1750 -60.9980 O 0 0 0 0 0
|
| 25 |
+
12.7429 46.9397 -51.6983 H 0 0 0 0 0
|
| 26 |
+
13.8648 51.0054 -51.1903 H 0 0 0 0 0
|
| 27 |
+
14.8415 50.9399 -53.4839 H 0 0 0 0 0
|
| 28 |
+
15.7129 48.0871 -54.2292 H 0 0 0 0 0
|
| 29 |
+
14.0976 48.8933 -56.7269 H 0 0 0 0 0
|
| 30 |
+
14.4942 47.3330 -56.2522 H 0 0 0 0 0
|
| 31 |
+
16.1828 48.3603 -58.0567 H 0 0 0 0 0
|
| 32 |
+
17.8763 49.9523 -56.7577 H 0 0 0 0 0
|
| 33 |
+
17.9367 47.4411 -56.8294 H 0 0 0 0 0
|
| 34 |
+
16.4765 51.8994 -57.0846 H 0 0 0 0 0
|
| 35 |
+
15.0624 50.7998 -57.4008 H 0 0 0 0 0
|
| 36 |
+
15.8694 53.6218 -59.0510 H 0 0 0 0 0
|
| 37 |
+
17.4455 52.7148 -60.6359 H 0 0 0 0 0
|
| 38 |
+
1 2 1 0 0 0
|
| 39 |
+
1 6 1 0 0 0
|
| 40 |
+
1 9 1 0 0 0
|
| 41 |
+
2 3 1 0 0 0
|
| 42 |
+
2 7 2 0 0 0
|
| 43 |
+
3 4 1 0 0 0
|
| 44 |
+
4 5 1 0 0 0
|
| 45 |
+
4 8 2 0 0 0
|
| 46 |
+
5 6 2 0 0 0
|
| 47 |
+
9 10 1 0 0 0
|
| 48 |
+
9 14 1 0 0 0
|
| 49 |
+
10 11 1 0 0 0
|
| 50 |
+
11 12 1 0 0 0
|
| 51 |
+
11 13 1 0 0 0
|
| 52 |
+
12 14 1 0 0 0
|
| 53 |
+
12 15 1 0 0 0
|
| 54 |
+
15 16 1 0 0 0
|
| 55 |
+
16 17 1 0 0 0
|
| 56 |
+
17 18 2 0 0 0
|
| 57 |
+
17 19 1 0 0 0
|
| 58 |
+
17 20 1 0 0 0
|
| 59 |
+
3 21 1 0 0 0
|
| 60 |
+
5 22 1 0 0 0
|
| 61 |
+
6 23 1 0 0 0
|
| 62 |
+
9 24 1 0 0 0
|
| 63 |
+
10 25 1 0 0 0
|
| 64 |
+
10 26 1 0 0 0
|
| 65 |
+
11 27 1 0 0 0
|
| 66 |
+
12 28 1 0 0 0
|
| 67 |
+
13 29 1 0 0 0
|
| 68 |
+
15 30 1 0 0 0
|
| 69 |
+
15 31 1 0 0 0
|
| 70 |
+
19 32 1 0 0 0
|
| 71 |
+
20 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|