Add batch 117
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1g37/1g37_ligand.mol2 +185 -0
- 1g37/1g37_ligand.sdf +175 -0
- 1g37/1g37_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g37/1g37_protein_processed_fix.pdb +0 -0
- 1ghy/1ghy_ligand.mol2 +80 -0
- 1ghy/1ghy_ligand.sdf +66 -0
- 1ghy/1ghy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ghy/1ghy_protein_processed_fix.pdb +0 -0
- 1jmg/1jmg_ligand.mol2 +79 -0
- 1jmg/1jmg_ligand.sdf +73 -0
- 1jmg/1jmg_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jmg/1jmg_protein_processed_fix.pdb +0 -0
- 1jq9/1jq9_ligand.mol2 +209 -0
- 1jq9/1jq9_ligand.sdf +201 -0
- 1jq9/1jq9_protein_esmfold_aligned_tr_fix.pdb +961 -0
- 1jq9/1jq9_protein_processed_fix.pdb +0 -0
- 1nax/1nax_ligand.mol2 +93 -0
- 1nax/1nax_ligand.sdf +85 -0
- 1nax/1nax_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nax/1nax_protein_processed_fix.pdb +0 -0
- 1y3p/1y3p_ligand.mol2 +171 -0
- 1y3p/1y3p_ligand.sdf +169 -0
- 1y3p/1y3p_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1y3p/1y3p_protein_processed_fix.pdb +0 -0
- 2fv5/2fv5_ligand.mol2 +137 -0
- 2fv5/2fv5_ligand.sdf +127 -0
- 2fv5/2fv5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2fv5/2fv5_protein_processed_fix.pdb +0 -0
- 2i6b/2i6b_ligand.mol2 +127 -0
- 2i6b/2i6b_ligand.sdf +117 -0
- 2i6b/2i6b_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2i6b/2i6b_protein_processed_fix.pdb +0 -0
- 2jle/2jle_ligand.mol2 +80 -0
- 2jle/2jle_ligand.sdf +68 -0
- 2jle/2jle_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2jle/2jle_protein_processed_fix.pdb +0 -0
- 2lpr/2lpr_ligand.mol2 +126 -0
- 2lpr/2lpr_ligand.sdf +116 -0
- 2lpr/2lpr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2lpr/2lpr_protein_processed_fix.pdb +0 -0
- 2y76/2y76_ligand.mol2 +128 -0
- 2y76/2y76_ligand.sdf +120 -0
- 2y76/2y76_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2y76/2y76_protein_processed_fix.pdb +0 -0
- 2yi0/2yi0_ligand.mol2 +84 -0
- 2yi0/2yi0_ligand.sdf +74 -0
- 2yi0/2yi0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2yi0/2yi0_protein_processed_fix.pdb +0 -0
- 3c5u/3c5u_ligand.mol2 +101 -0
- 3c5u/3c5u_ligand.sdf +91 -0
1g37/1g37_ligand.mol2
ADDED
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@@ -0,0 +1,185 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g37_ligand
|
| 7 |
+
83 86 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 16.0210 18.4310 20.0150 N.am 1 110 -0.2768
|
| 14 |
+
2 C1 14.7580 18.3600 19.2090 C.3 1 110 0.0892
|
| 15 |
+
3 O3 15.1760 18.4440 16.0870 O.3 1 110 -0.2748
|
| 16 |
+
4 C10 14.4860 19.0730 14.9610 C.3 1 110 0.0769
|
| 17 |
+
5 C11 14.1900 18.1930 13.7360 C.3 1 110 -0.0252
|
| 18 |
+
6 C9 15.5880 19.2470 17.1070 C.2 1 110 0.2652
|
| 19 |
+
7 O2 16.7200 19.6940 17.2110 O.2 1 110 -0.3674
|
| 20 |
+
8 C14 16.8810 17.3630 20.1200 C.2 1 110 0.2023
|
| 21 |
+
9 O4 16.7540 16.3050 19.5070 O.2 1 110 -0.3945
|
| 22 |
+
10 C17 20.2980 16.5300 21.0110 C.3 1 110 -0.0237
|
| 23 |
+
11 C18 19.3970 15.4820 21.6280 C.3 1 110 0.0651
|
| 24 |
+
12 N3 18.1720 16.2910 21.8980 N.am 1 110 -0.2458
|
| 25 |
+
13 C15 18.0410 17.5100 21.0870 C.3 1 110 0.1340
|
| 26 |
+
14 C16 19.3980 17.5540 20.3790 C.3 1 110 -0.0100
|
| 27 |
+
15 C21 17.3820 14.7160 23.6320 C.3 1 110 0.1188
|
| 28 |
+
16 C20 17.2250 15.9600 22.7880 C.2 1 110 0.2000
|
| 29 |
+
17 S1 19.0400 12.6850 24.2360 S.o2 1 110 0.0532
|
| 30 |
+
18 O6 17.8020 11.9510 24.3410 O.2 1 110 -0.1530
|
| 31 |
+
19 O7 20.1800 12.1080 23.5450 O.2 1 110 -0.1530
|
| 32 |
+
20 C24 21.8750 13.8860 25.6030 C.ar 1 110 -0.0587
|
| 33 |
+
21 C23 20.5830 14.1980 26.0280 C.ar 1 110 -0.0204
|
| 34 |
+
22 C22 19.4980 13.1740 25.9540 C.3 1 110 0.1183
|
| 35 |
+
23 C26 20.2990 15.4910 26.4360 C.ar 1 110 -0.0587
|
| 36 |
+
24 C27 21.2850 16.4620 26.4110 C.ar 1 110 -0.0685
|
| 37 |
+
25 C28 22.5640 16.1410 25.9790 C.ar 1 110 -0.0687
|
| 38 |
+
26 C29 22.8570 14.8490 25.5780 C.ar 1 110 -0.0685
|
| 39 |
+
27 O5 16.2280 16.6520 22.9480 O.2 1 110 -0.3949
|
| 40 |
+
28 C19 19.8110 14.9910 22.9910 C.3 1 110 0.0553
|
| 41 |
+
29 N4 18.7180 14.1570 23.4830 N.am 1 110 -0.2157
|
| 42 |
+
30 C12 13.5250 18.9730 12.5980 C.3 1 110 -0.0535
|
| 43 |
+
31 C13 12.3370 18.2540 11.9660 C.3 1 110 -0.0652
|
| 44 |
+
32 C2 13.4960 18.2500 20.0950 C.3 1 110 -0.0129
|
| 45 |
+
33 C4 13.3300 16.7980 20.6550 C.3 1 110 -0.0428
|
| 46 |
+
34 C5 11.9690 16.6810 21.3770 C.3 1 110 -0.0095
|
| 47 |
+
35 C6 11.9170 17.7220 22.5360 C.3 1 110 -0.0244
|
| 48 |
+
36 N2 10.6560 17.5970 23.2900 N.4 1 110 0.2207
|
| 49 |
+
37 C7 12.1120 19.1710 21.9750 C.3 1 110 -0.0095
|
| 50 |
+
38 C8 13.4740 19.2800 21.2530 C.3 1 110 -0.0428
|
| 51 |
+
39 C3 14.6250 19.5520 18.2000 C.3 1 110 0.1778
|
| 52 |
+
40 O1 13.3100 19.6690 17.5310 O.3 1 110 -0.3677
|
| 53 |
+
41 H1 16.2447 19.2816 20.4909 H 1 110 0.1857
|
| 54 |
+
42 H2 14.8147 17.4374 18.6128 H 1 110 0.0611
|
| 55 |
+
43 H3 15.1073 19.9146 14.6210 H 1 110 0.0613
|
| 56 |
+
44 H4 13.5241 19.4545 15.3341 H 1 110 0.0613
|
| 57 |
+
45 H5 13.5196 17.3765 14.0423 H 1 110 0.0291
|
| 58 |
+
46 H6 15.1369 17.7714 13.3679 H 1 110 0.0291
|
| 59 |
+
47 H7 20.9456 16.0722 20.2487 H 1 110 0.0290
|
| 60 |
+
48 H8 20.9204 16.9995 21.7870 H 1 110 0.0290
|
| 61 |
+
49 H9 19.2326 14.6386 20.9413 H 1 110 0.0576
|
| 62 |
+
50 H10 17.8893 18.4024 21.7120 H 1 110 0.0802
|
| 63 |
+
51 H11 19.2671 17.3247 19.3112 H 1 110 0.0313
|
| 64 |
+
52 H12 19.8409 18.5550 20.4875 H 1 110 0.0313
|
| 65 |
+
53 H13 16.6405 13.9683 23.3142 H 1 110 0.0720
|
| 66 |
+
54 H14 17.2141 14.9730 24.6883 H 1 110 0.0720
|
| 67 |
+
55 H15 22.1071 12.8746 25.2894 H 1 110 0.0557
|
| 68 |
+
56 H16 19.8345 12.2749 26.4910 H 1 110 0.0682
|
| 69 |
+
57 H17 18.6035 13.5824 26.4470 H 1 110 0.0682
|
| 70 |
+
58 H18 19.3011 15.7432 26.7760 H 1 110 0.0557
|
| 71 |
+
59 H19 21.0581 17.4732 26.7289 H 1 110 0.0599
|
| 72 |
+
60 H20 23.3346 16.9030 25.9555 H 1 110 0.0559
|
| 73 |
+
61 H21 23.8574 14.5968 25.2452 H 1 110 0.0599
|
| 74 |
+
62 H22 19.9732 15.8425 23.6682 H 1 110 0.0503
|
| 75 |
+
63 H23 20.7358 14.4000 22.9169 H 1 110 0.0503
|
| 76 |
+
64 H24 14.2771 19.1524 11.8156 H 1 110 0.0263
|
| 77 |
+
65 H25 13.1742 19.9361 12.9972 H 1 110 0.0263
|
| 78 |
+
66 H26 11.9174 18.8762 11.1617 H 1 110 0.0230
|
| 79 |
+
67 H27 11.5671 18.0756 12.7311 H 1 110 0.0230
|
| 80 |
+
68 H28 12.6699 17.2919 11.5494 H 1 110 0.0230
|
| 81 |
+
69 H29 12.6287 18.4621 19.4525 H 1 110 0.0325
|
| 82 |
+
70 H30 14.1421 16.5830 21.3651 H 1 110 0.0271
|
| 83 |
+
71 H31 13.3685 16.0774 19.8248 H 1 110 0.0271
|
| 84 |
+
72 H32 11.8553 15.6667 21.7872 H 1 110 0.0320
|
| 85 |
+
73 H33 11.1553 16.8817 20.6645 H 1 110 0.0320
|
| 86 |
+
74 H34 12.7471 17.5099 23.2259 H 1 110 0.0850
|
| 87 |
+
75 H35 10.6406 18.2770 24.0340 H 1 110 0.1997
|
| 88 |
+
76 H36 10.5884 16.6702 23.6805 H 1 110 0.1997
|
| 89 |
+
77 H37 9.8770 17.7585 22.6711 H 1 110 0.1997
|
| 90 |
+
78 H38 12.0820 19.8905 22.8065 H 1 110 0.0320
|
| 91 |
+
79 H39 11.3039 19.3981 21.2642 H 1 110 0.0320
|
| 92 |
+
80 H40 13.6007 20.2955 20.8497 H 1 110 0.0271
|
| 93 |
+
81 H41 14.2880 19.0620 21.9600 H 1 110 0.0271
|
| 94 |
+
82 H42 14.8687 20.4968 18.7078 H 1 110 0.0878
|
| 95 |
+
83 H43 13.1019 18.8492 17.0986 H 1 110 0.2136
|
| 96 |
+
@<TRIPOS>BOND
|
| 97 |
+
1 1 2 1
|
| 98 |
+
2 8 1 am
|
| 99 |
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3 1 41 1
|
| 100 |
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4 2 32 1
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| 101 |
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5 2 39 1
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| 102 |
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6 3 4 1
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| 103 |
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7 6 3 1
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| 104 |
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8 4 5 1
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| 105 |
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9 5 30 1
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| 106 |
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10 6 7 2
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11 39 6 1
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12 8 9 2
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13 13 8 1
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14 11 10 1
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15 14 10 1
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16 12 11 1
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17 11 28 1
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18 12 13 1
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19 16 12 am
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20 13 14 1
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| 117 |
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21 15 16 1
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| 118 |
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22 29 15 1
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| 119 |
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23 16 27 2
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24 17 18 2
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25 17 19 2
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26 22 17 1
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| 123 |
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27 17 29 am
|
| 124 |
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28 21 20 ar
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| 125 |
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29 20 26 ar
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| 126 |
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30 21 22 1
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| 127 |
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31 21 23 ar
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| 128 |
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32 23 24 ar
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| 129 |
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33 24 25 ar
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| 130 |
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34 25 26 ar
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| 131 |
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35 28 29 1
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| 132 |
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36 30 31 1
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| 133 |
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37 32 33 1
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38 32 38 1
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39 33 34 1
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40 34 35 1
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41 35 36 1
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42 35 37 1
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43 2 42 1
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44 4 43 1
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45 37 38 1
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46 39 40 1
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47 4 44 1
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48 5 45 1
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49 5 46 1
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50 10 47 1
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51 10 48 1
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52 11 49 1
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59 22 56 1
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62 24 59 1
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63 25 60 1
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64 26 61 1
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65 28 62 1
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66 28 63 1
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67 30 64 1
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68 30 65 1
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69 31 66 1
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70 31 67 1
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71 31 68 1
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72 32 69 1
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73 33 70 1
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74 33 71 1
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75 34 72 1
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76 34 73 1
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77 35 74 1
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78 36 75 1
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79 36 76 1
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80 36 77 1
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81 37 78 1
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82 37 79 1
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83 38 80 1
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84 38 81 1
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85 39 82 1
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86 40 83 1
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@<TRIPOS>SUBSTRUCTURE
|
| 184 |
+
1 110 1
|
| 185 |
+
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1g37/1g37_ligand.sdf
ADDED
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@@ -0,0 +1,175 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1g37_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
83 86 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.0210 18.4310 20.0150 N 0 0 0 0 0
|
| 6 |
+
14.7580 18.3600 19.2090 C 0 0 0 0 0
|
| 7 |
+
15.1760 18.4440 16.0870 O 0 0 0 0 0
|
| 8 |
+
14.4860 19.0730 14.9610 C 0 0 0 0 0
|
| 9 |
+
14.1900 18.1930 13.7360 C 0 0 0 0 0
|
| 10 |
+
15.5880 19.2470 17.1070 C 0 0 0 0 0
|
| 11 |
+
16.7200 19.6940 17.2110 O 0 0 0 0 0
|
| 12 |
+
16.8810 17.3630 20.1200 C 0 0 0 0 0
|
| 13 |
+
16.7540 16.3050 19.5070 O 0 0 0 0 0
|
| 14 |
+
20.2980 16.5300 21.0110 C 0 0 0 0 0
|
| 15 |
+
19.3970 15.4820 21.6280 C 0 0 0 0 0
|
| 16 |
+
18.1720 16.2910 21.8980 N 0 0 0 0 0
|
| 17 |
+
18.0410 17.5100 21.0870 C 0 0 0 0 0
|
| 18 |
+
19.3980 17.5540 20.3790 C 0 0 0 0 0
|
| 19 |
+
17.3820 14.7160 23.6320 C 0 0 0 0 0
|
| 20 |
+
17.2250 15.9600 22.7880 C 0 0 0 0 0
|
| 21 |
+
19.0400 12.6850 24.2360 S 0 0 0 0 0
|
| 22 |
+
17.8020 11.9510 24.3410 O 0 0 0 0 0
|
| 23 |
+
20.1800 12.1080 23.5450 O 0 0 0 0 0
|
| 24 |
+
21.8750 13.8860 25.6030 C 0 0 0 0 0
|
| 25 |
+
20.5830 14.1980 26.0280 C 0 0 0 0 0
|
| 26 |
+
19.4980 13.1740 25.9540 C 0 0 0 0 0
|
| 27 |
+
20.2990 15.4910 26.4360 C 0 0 0 0 0
|
| 28 |
+
21.2850 16.4620 26.4110 C 0 0 0 0 0
|
| 29 |
+
22.5640 16.1410 25.9790 C 0 0 0 0 0
|
| 30 |
+
22.8570 14.8490 25.5780 C 0 0 0 0 0
|
| 31 |
+
16.2280 16.6520 22.9480 O 0 0 0 0 0
|
| 32 |
+
19.8110 14.9910 22.9910 C 0 0 0 0 0
|
| 33 |
+
18.7180 14.1570 23.4830 N 0 0 0 0 0
|
| 34 |
+
13.5250 18.9730 12.5980 C 0 0 0 0 0
|
| 35 |
+
12.3370 18.2540 11.9660 C 0 0 0 0 0
|
| 36 |
+
13.4960 18.2500 20.0950 C 0 0 0 0 0
|
| 37 |
+
13.3300 16.7980 20.6550 C 0 0 0 0 0
|
| 38 |
+
11.9690 16.6810 21.3770 C 0 0 0 0 0
|
| 39 |
+
11.9170 17.7220 22.5360 C 0 0 0 0 0
|
| 40 |
+
10.6560 17.5970 23.2900 N 0 3 0 0 0
|
| 41 |
+
12.1120 19.1710 21.9750 C 0 0 0 0 0
|
| 42 |
+
13.4740 19.2800 21.2530 C 0 0 0 0 0
|
| 43 |
+
14.6250 19.5520 18.2000 C 0 0 0 0 0
|
| 44 |
+
13.3100 19.6690 17.5310 O 0 0 0 0 0
|
| 45 |
+
16.2492 19.2986 20.5004 H 0 0 0 0 0
|
| 46 |
+
14.8318 17.4414 18.6270 H 0 0 0 0 0
|
| 47 |
+
15.1541 19.8578 14.6063 H 0 0 0 0 0
|
| 48 |
+
13.5136 19.3810 15.3453 H 0 0 0 0 0
|
| 49 |
+
13.5052 17.4041 14.0471 H 0 0 0 0 0
|
| 50 |
+
15.1382 17.8028 13.3661 H 0 0 0 0 0
|
| 51 |
+
20.9611 16.0846 20.2693 H 0 0 0 0 0
|
| 52 |
+
20.9366 16.9873 21.7668 H 0 0 0 0 0
|
| 53 |
+
19.3496 14.6092 20.9768 H 0 0 0 0 0
|
| 54 |
+
17.8267 18.4221 21.6440 H 0 0 0 0 0
|
| 55 |
+
19.2720 17.3353 19.3186 H 0 0 0 0 0
|
| 56 |
+
19.8371 18.5468 20.4769 H 0 0 0 0 0
|
| 57 |
+
16.6521 13.9750 23.3060 H 0 0 0 0 0
|
| 58 |
+
17.2249 14.9784 24.6782 H 0 0 0 0 0
|
| 59 |
+
22.1084 12.8691 25.2877 H 0 0 0 0 0
|
| 60 |
+
19.8643 12.2791 26.4572 H 0 0 0 0 0
|
| 61 |
+
18.6107 13.6107 26.4124 H 0 0 0 0 0
|
| 62 |
+
19.2956 15.7446 26.7779 H 0 0 0 0 0
|
| 63 |
+
21.0568 17.4788 26.7306 H 0 0 0 0 0
|
| 64 |
+
23.3389 16.9072 25.9554 H 0 0 0 0 0
|
| 65 |
+
23.8629 14.5954 25.2434 H 0 0 0 0 0
|
| 66 |
+
19.9978 15.8264 23.6658 H 0 0 0 0 0
|
| 67 |
+
20.7396 14.4230 22.9349 H 0 0 0 0 0
|
| 68 |
+
14.2738 19.1087 11.8177 H 0 0 0 0 0
|
| 69 |
+
13.1516 19.9061 13.0200 H 0 0 0 0 0
|
| 70 |
+
12.6682 17.3009 11.5537 H 0 0 0 0 0
|
| 71 |
+
11.5749 18.0778 12.7251 H 0 0 0 0 0
|
| 72 |
+
11.9222 18.8715 11.1693 H 0 0 0 0 0
|
| 73 |
+
12.6499 18.4834 19.4486 H 0 0 0 0 0
|
| 74 |
+
14.1352 16.5839 21.3578 H 0 0 0 0 0
|
| 75 |
+
13.3693 16.0834 19.8329 H 0 0 0 0 0
|
| 76 |
+
11.8530 15.6754 21.7812 H 0 0 0 0 0
|
| 77 |
+
11.1612 16.8761 20.6717 H 0 0 0 0 0
|
| 78 |
+
12.7344 17.5196 23.2281 H 0 0 0 0 0
|
| 79 |
+
10.6415 18.2855 24.0425 H 0 0 0 0 0
|
| 80 |
+
9.8685 17.7606 22.6627 H 0 0 0 0 0
|
| 81 |
+
10.5888 16.6588 23.6846 H 0 0 0 0 0
|
| 82 |
+
12.0864 19.8816 22.8011 H 0 0 0 0 0
|
| 83 |
+
11.3127 19.3921 21.2677 H 0 0 0 0 0
|
| 84 |
+
13.6085 20.2875 20.8593 H 0 0 0 0 0
|
| 85 |
+
14.2847 19.0737 21.9518 H 0 0 0 0 0
|
| 86 |
+
14.7874 20.4712 18.7628 H 0 0 0 0 0
|
| 87 |
+
12.6359 19.8671 18.1852 H 0 0 0 0 0
|
| 88 |
+
1 2 1 0 0 0
|
| 89 |
+
8 1 1 0 0 0
|
| 90 |
+
2 32 1 0 0 0
|
| 91 |
+
2 39 1 0 0 0
|
| 92 |
+
3 4 1 0 0 0
|
| 93 |
+
6 3 1 0 0 0
|
| 94 |
+
4 5 1 0 0 0
|
| 95 |
+
5 30 1 0 0 0
|
| 96 |
+
6 7 2 0 0 0
|
| 97 |
+
39 6 1 0 0 0
|
| 98 |
+
8 9 2 0 0 0
|
| 99 |
+
13 8 1 0 0 0
|
| 100 |
+
11 10 1 0 0 0
|
| 101 |
+
14 10 1 0 0 0
|
| 102 |
+
12 11 1 0 0 0
|
| 103 |
+
11 28 1 0 0 0
|
| 104 |
+
12 13 1 0 0 0
|
| 105 |
+
16 12 1 0 0 0
|
| 106 |
+
13 14 1 0 0 0
|
| 107 |
+
15 16 1 0 0 0
|
| 108 |
+
29 15 1 0 0 0
|
| 109 |
+
16 27 2 0 0 0
|
| 110 |
+
17 18 2 0 0 0
|
| 111 |
+
17 19 2 0 0 0
|
| 112 |
+
22 17 1 0 0 0
|
| 113 |
+
17 29 1 0 0 0
|
| 114 |
+
21 20 4 0 0 0
|
| 115 |
+
20 26 4 0 0 0
|
| 116 |
+
21 22 1 0 0 0
|
| 117 |
+
21 23 4 0 0 0
|
| 118 |
+
23 24 4 0 0 0
|
| 119 |
+
24 25 4 0 0 0
|
| 120 |
+
25 26 4 0 0 0
|
| 121 |
+
28 29 1 0 0 0
|
| 122 |
+
30 31 1 0 0 0
|
| 123 |
+
32 33 1 0 0 0
|
| 124 |
+
32 38 1 0 0 0
|
| 125 |
+
33 34 1 0 0 0
|
| 126 |
+
34 35 1 0 0 0
|
| 127 |
+
35 36 1 0 0 0
|
| 128 |
+
35 37 1 0 0 0
|
| 129 |
+
37 38 1 0 0 0
|
| 130 |
+
39 40 1 0 0 0
|
| 131 |
+
1 41 1 0 0 0
|
| 132 |
+
2 42 1 0 0 0
|
| 133 |
+
4 43 1 0 0 0
|
| 134 |
+
4 44 1 0 0 0
|
| 135 |
+
5 45 1 0 0 0
|
| 136 |
+
5 46 1 0 0 0
|
| 137 |
+
10 47 1 0 0 0
|
| 138 |
+
10 48 1 0 0 0
|
| 139 |
+
11 49 1 0 0 0
|
| 140 |
+
13 50 1 0 0 0
|
| 141 |
+
14 51 1 0 0 0
|
| 142 |
+
14 52 1 0 0 0
|
| 143 |
+
15 53 1 0 0 0
|
| 144 |
+
15 54 1 0 0 0
|
| 145 |
+
20 55 1 0 0 0
|
| 146 |
+
22 56 1 0 0 0
|
| 147 |
+
22 57 1 0 0 0
|
| 148 |
+
23 58 1 0 0 0
|
| 149 |
+
24 59 1 0 0 0
|
| 150 |
+
25 60 1 0 0 0
|
| 151 |
+
26 61 1 0 0 0
|
| 152 |
+
28 62 1 0 0 0
|
| 153 |
+
28 63 1 0 0 0
|
| 154 |
+
30 64 1 0 0 0
|
| 155 |
+
30 65 1 0 0 0
|
| 156 |
+
31 66 1 0 0 0
|
| 157 |
+
31 67 1 0 0 0
|
| 158 |
+
31 68 1 0 0 0
|
| 159 |
+
32 69 1 0 0 0
|
| 160 |
+
33 70 1 0 0 0
|
| 161 |
+
33 71 1 0 0 0
|
| 162 |
+
34 72 1 0 0 0
|
| 163 |
+
34 73 1 0 0 0
|
| 164 |
+
35 74 1 0 0 0
|
| 165 |
+
36 75 1 0 0 0
|
| 166 |
+
36 76 1 0 0 0
|
| 167 |
+
36 77 1 0 0 0
|
| 168 |
+
37 78 1 0 0 0
|
| 169 |
+
37 79 1 0 0 0
|
| 170 |
+
38 80 1 0 0 0
|
| 171 |
+
38 81 1 0 0 0
|
| 172 |
+
39 82 1 0 0 0
|
| 173 |
+
40 83 1 0 0 0
|
| 174 |
+
M END
|
| 175 |
+
$$$$
|
1g37/1g37_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g37/1g37_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ghy/1ghy_ligand.mol2
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ghy_ligand
|
| 7 |
+
31 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 12.1290 -11.7940 22.8500 C.ar 1 121 0.0135
|
| 14 |
+
2 C2 12.1340 -10.7030 21.9600 C.ar 1 121 -0.0706
|
| 15 |
+
3 C3 13.0630 -10.6080 20.9460 C.ar 1 121 -0.0607
|
| 16 |
+
4 C4 13.9750 -11.6260 20.8300 C.ar 1 121 0.0333
|
| 17 |
+
5 C5 13.9850 -12.6930 21.6780 C.ar 1 121 0.0823
|
| 18 |
+
6 C6 13.0700 -12.8160 22.7070 C.ar 1 121 -0.0338
|
| 19 |
+
7 C7 11.2050 -11.8130 23.8750 C.cat 1 121 0.2305
|
| 20 |
+
8 N1 10.5580 -12.8920 24.1770 N.pl3 1 121 -0.2728
|
| 21 |
+
9 N2 11.0250 -10.6920 24.5390 N.pl3 1 121 -0.2728
|
| 22 |
+
10 N3 14.9670 -11.7520 20.0020 N.2 1 121 -0.3040
|
| 23 |
+
11 N4 14.9880 -13.4550 21.3550 N.pl3 1 121 -0.2489
|
| 24 |
+
12 C8 15.5810 -12.8680 20.3340 C.2 1 121 0.1548
|
| 25 |
+
13 C1' 16.7500 -13.3560 19.7150 C.ar 1 121 0.1348
|
| 26 |
+
14 N2' 17.5630 -14.0260 20.5190 N.ar 1 121 -0.2910
|
| 27 |
+
15 C3' 18.7250 -14.5340 20.1550 C.ar 1 121 0.0036
|
| 28 |
+
16 C4' 19.1630 -14.3720 18.8460 C.ar 1 121 -0.0391
|
| 29 |
+
17 C5' 18.3540 -13.6700 17.9400 C.ar 1 121 -0.0077
|
| 30 |
+
18 C6' 17.1250 -13.1490 18.3620 C.ar 1 121 0.1359
|
| 31 |
+
19 O6' 16.3480 -12.4580 17.4410 O.3 1 121 -0.3190
|
| 32 |
+
20 H1 11.3917 -9.9213 22.0746 H 1 121 0.0525
|
| 33 |
+
21 H2 13.0724 -9.7627 20.2675 H 1 121 0.0554
|
| 34 |
+
22 H3 13.0824 -13.6698 23.3748 H 1 121 0.0547
|
| 35 |
+
23 H4 9.8728 -12.8834 24.9460 H 1 121 0.3180
|
| 36 |
+
24 H5 10.7282 -13.7595 23.6485 H 1 121 0.3180
|
| 37 |
+
25 H6 11.5536 -9.8477 24.2770 H 1 121 0.3180
|
| 38 |
+
26 H7 10.3554 -10.6584 25.3209 H 1 121 0.3180
|
| 39 |
+
27 H8 15.2637 -14.3391 21.8059 H 1 121 0.2302
|
| 40 |
+
28 H9 19.3335 -15.0737 20.8716 H 1 121 0.0749
|
| 41 |
+
29 H10 20.1154 -14.7819 18.5298 H 1 121 0.0707
|
| 42 |
+
30 H11 18.6798 -13.5313 16.9155 H 1 121 0.0671
|
| 43 |
+
31 H12 15.5484 -12.1632 17.8608 H 1 121 0.2544
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 7 1 1
|
| 46 |
+
2 1 6 ar
|
| 47 |
+
3 1 2 ar
|
| 48 |
+
4 2 3 ar
|
| 49 |
+
5 3 4 ar
|
| 50 |
+
6 4 10 1
|
| 51 |
+
7 4 5 ar
|
| 52 |
+
8 5 11 1
|
| 53 |
+
9 6 5 ar
|
| 54 |
+
10 11 12 1
|
| 55 |
+
11 12 13 1
|
| 56 |
+
12 10 12 2
|
| 57 |
+
13 13 18 ar
|
| 58 |
+
14 13 14 ar
|
| 59 |
+
15 14 15 ar
|
| 60 |
+
16 15 16 ar
|
| 61 |
+
17 16 17 ar
|
| 62 |
+
18 18 17 ar
|
| 63 |
+
19 18 19 1
|
| 64 |
+
20 7 9 ar
|
| 65 |
+
21 7 8 ar
|
| 66 |
+
22 2 20 1
|
| 67 |
+
23 3 21 1
|
| 68 |
+
24 6 22 1
|
| 69 |
+
25 8 23 1
|
| 70 |
+
26 8 24 1
|
| 71 |
+
27 9 25 1
|
| 72 |
+
28 9 26 1
|
| 73 |
+
29 11 27 1
|
| 74 |
+
30 15 28 1
|
| 75 |
+
31 16 29 1
|
| 76 |
+
32 17 30 1
|
| 77 |
+
33 19 31 1
|
| 78 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 79 |
+
1 121 1
|
| 80 |
+
|
1ghy/1ghy_ligand.sdf
ADDED
|
@@ -0,0 +1,66 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ghy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.1290 -11.7940 22.8500 C 0 0 0 0 0
|
| 6 |
+
12.1340 -10.7030 21.9600 C 0 0 0 0 0
|
| 7 |
+
13.0630 -10.6080 20.9460 C 0 0 0 0 0
|
| 8 |
+
13.9750 -11.6260 20.8300 C 0 0 0 0 0
|
| 9 |
+
13.9850 -12.6930 21.6780 C 0 0 0 0 0
|
| 10 |
+
13.0700 -12.8160 22.7070 C 0 0 0 0 0
|
| 11 |
+
11.2050 -11.8130 23.8750 C 0 0 0 0 0
|
| 12 |
+
10.5580 -12.8920 24.1770 N 0 0 0 0 0
|
| 13 |
+
11.0250 -10.6920 24.5390 N 0 0 0 0 0
|
| 14 |
+
14.9670 -11.7520 20.0020 N 0 0 0 0 0
|
| 15 |
+
14.9880 -13.4550 21.3550 N 0 0 0 0 0
|
| 16 |
+
15.5810 -12.8680 20.3340 C 0 0 0 0 0
|
| 17 |
+
16.7500 -13.3560 19.7150 C 0 0 0 0 0
|
| 18 |
+
17.5630 -14.0260 20.5190 N 0 0 0 0 0
|
| 19 |
+
18.7250 -14.5340 20.1550 C 0 0 0 0 0
|
| 20 |
+
19.1630 -14.3720 18.8460 C 0 0 0 0 0
|
| 21 |
+
18.3540 -13.6700 17.9400 C 0 0 0 0 0
|
| 22 |
+
17.1250 -13.1490 18.3620 C 0 0 0 0 0
|
| 23 |
+
16.3480 -12.4580 17.4410 O 0 0 0 0 0
|
| 24 |
+
11.3876 -9.9170 22.0752 H 0 0 0 0 0
|
| 25 |
+
13.0725 -9.7580 20.2637 H 0 0 0 0 0
|
| 26 |
+
13.0825 -13.6745 23.3785 H 0 0 0 0 0
|
| 27 |
+
9.8889 -12.8869 24.9468 H 0 0 0 0 0
|
| 28 |
+
10.3619 -10.6588 25.3134 H 0 0 0 0 0
|
| 29 |
+
11.5485 -9.8559 24.2796 H 0 0 0 0 0
|
| 30 |
+
19.3369 -15.0767 20.8755 H 0 0 0 0 0
|
| 31 |
+
20.1207 -14.7842 18.5281 H 0 0 0 0 0
|
| 32 |
+
18.6816 -13.5305 16.9098 H 0 0 0 0 0
|
| 33 |
+
16.7973 -12.4424 16.5928 H 0 0 0 0 0
|
| 34 |
+
7 1 1 0 0 0
|
| 35 |
+
1 6 4 0 0 0
|
| 36 |
+
1 2 4 0 0 0
|
| 37 |
+
2 3 4 0 0 0
|
| 38 |
+
3 4 4 0 0 0
|
| 39 |
+
4 10 4 0 0 0
|
| 40 |
+
4 5 4 0 0 0
|
| 41 |
+
5 11 4 0 0 0
|
| 42 |
+
6 5 4 0 0 0
|
| 43 |
+
11 12 4 0 0 0
|
| 44 |
+
12 13 1 0 0 0
|
| 45 |
+
10 12 4 0 0 0
|
| 46 |
+
13 18 4 0 0 0
|
| 47 |
+
13 14 4 0 0 0
|
| 48 |
+
14 15 4 0 0 0
|
| 49 |
+
15 16 4 0 0 0
|
| 50 |
+
16 17 4 0 0 0
|
| 51 |
+
18 17 4 0 0 0
|
| 52 |
+
18 19 1 0 0 0
|
| 53 |
+
7 9 1 0 0 0
|
| 54 |
+
7 8 2 0 0 0
|
| 55 |
+
2 20 1 0 0 0
|
| 56 |
+
3 21 1 0 0 0
|
| 57 |
+
6 22 1 0 0 0
|
| 58 |
+
8 23 1 0 0 0
|
| 59 |
+
9 24 1 0 0 0
|
| 60 |
+
9 25 1 0 0 0
|
| 61 |
+
15 26 1 0 0 0
|
| 62 |
+
16 27 1 0 0 0
|
| 63 |
+
17 28 1 0 0 0
|
| 64 |
+
19 29 1 0 0 0
|
| 65 |
+
M END
|
| 66 |
+
$$$$
|
1ghy/1ghy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ghy/1ghy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jmg/1jmg_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jmg_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 14.5260 46.3470 -51.8600 N.am 1 UMP -0.1618
|
| 14 |
+
2 C2 14.3340 45.0180 -51.4840 C.2 1 UMP 0.3327
|
| 15 |
+
3 N3 13.3750 44.6470 -50.6000 N.am 1 UMP -0.1865
|
| 16 |
+
4 C4 12.5410 45.5310 -49.9970 C.2 1 UMP 0.1822
|
| 17 |
+
5 C5 12.7810 46.9450 -50.3880 C.2 1 UMP 0.0062
|
| 18 |
+
6 C6 13.7920 47.3070 -51.3240 C.2 1 UMP 0.0590
|
| 19 |
+
7 O2 15.0320 44.1060 -51.8570 O.2 1 UMP -0.3815
|
| 20 |
+
8 O4 11.6890 45.0810 -49.2300 O.2 1 UMP -0.4124
|
| 21 |
+
9 C1 15.4420 46.5660 -53.0430 C.3 1 UMP 0.1800
|
| 22 |
+
10 C2 14.7730 46.4380 -54.4170 C.3 1 UMP 0.0316
|
| 23 |
+
11 C3 15.9640 46.5030 -55.3650 C.3 1 UMP 0.0890
|
| 24 |
+
12 C4 16.8710 47.6390 -54.8440 C.3 1 UMP 0.1156
|
| 25 |
+
13 O3 16.6440 45.2030 -55.2310 O.3 1 UMP -0.3890
|
| 26 |
+
14 O4 16.3720 47.7110 -53.3790 O.3 1 UMP -0.3387
|
| 27 |
+
15 C5 16.5920 48.9570 -55.5900 C.3 1 UMP 0.1071
|
| 28 |
+
16 O5 16.9690 48.9830 -57.0440 O.3 1 UMP -0.2734
|
| 29 |
+
17 P 15.8090 49.3410 -58.1310 P.3 1 UMP 0.2008
|
| 30 |
+
18 O1P 16.2060 49.3070 -59.5510 O.co2 1 UMP -0.5537
|
| 31 |
+
19 O2P 14.8070 48.2890 -57.8960 O.co2 1 UMP -0.5537
|
| 32 |
+
20 O3P 15.2750 50.6750 -57.8100 O.co2 1 UMP -0.5537
|
| 33 |
+
21 H1 13.2779 43.6758 -50.3822 H 1 UMP 0.2259
|
| 34 |
+
22 H2 12.1658 47.7272 -49.9458 H 1 UMP 0.0258
|
| 35 |
+
23 H3 13.9563 48.3497 -51.5916 H 1 UMP 0.1178
|
| 36 |
+
24 H4 16.1195 45.7062 -52.9345 H 1 UMP 0.0970
|
| 37 |
+
25 H5 14.0737 47.2674 -54.5985 H 1 UMP 0.0345
|
| 38 |
+
26 H6 14.2394 45.4809 -54.5127 H 1 UMP 0.0345
|
| 39 |
+
27 H7 15.6560 46.6871 -56.4048 H 1 UMP 0.0622
|
| 40 |
+
28 H8 17.9394 47.3861 -54.9107 H 1 UMP 0.0649
|
| 41 |
+
29 H9 16.0752 44.5145 -55.5549 H 1 UMP 0.2099
|
| 42 |
+
30 H10 17.1524 49.7561 -55.0827 H 1 UMP 0.0639
|
| 43 |
+
31 H11 15.5138 49.1627 -55.5182 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 |
+
|
1jmg/1jmg_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jmg_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.5260 46.3470 -51.8600 N 0 0 0 0 0
|
| 6 |
+
14.3340 45.0180 -51.4840 C 0 0 0 0 0
|
| 7 |
+
13.3750 44.6470 -50.6000 N 0 0 0 0 0
|
| 8 |
+
12.5410 45.5310 -49.9970 C 0 0 0 0 0
|
| 9 |
+
12.7810 46.9450 -50.3880 C 0 0 0 0 0
|
| 10 |
+
13.7920 47.3070 -51.3240 C 0 0 0 0 0
|
| 11 |
+
15.0320 44.1060 -51.8570 O 0 0 0 0 0
|
| 12 |
+
11.6890 45.0810 -49.2300 O 0 0 0 0 0
|
| 13 |
+
15.4420 46.5660 -53.0430 C 0 0 0 0 0
|
| 14 |
+
14.7730 46.4380 -54.4170 C 0 0 0 0 0
|
| 15 |
+
15.9640 46.5030 -55.3650 C 0 0 0 0 0
|
| 16 |
+
16.8710 47.6390 -54.8440 C 0 0 0 0 0
|
| 17 |
+
16.6440 45.2030 -55.2310 O 0 0 0 0 0
|
| 18 |
+
16.3720 47.7110 -53.3790 O 0 0 0 0 0
|
| 19 |
+
16.5920 48.9570 -55.5900 C 0 0 0 0 0
|
| 20 |
+
16.9690 48.9830 -57.0440 O 0 0 0 0 0
|
| 21 |
+
15.8090 49.3410 -58.1310 P 0 0 0 0 0
|
| 22 |
+
16.2060 49.3070 -59.5510 O 0 0 0 0 0
|
| 23 |
+
14.8070 48.2890 -57.8960 O 0 0 0 0 0
|
| 24 |
+
15.2750 50.6750 -57.8100 O 0 0 0 0 0
|
| 25 |
+
13.2760 43.6564 -50.3779 H 0 0 0 0 0
|
| 26 |
+
12.1652 47.7279 -49.9454 H 0 0 0 0 0
|
| 27 |
+
13.9565 48.3507 -51.5919 H 0 0 0 0 0
|
| 28 |
+
16.0564 45.8060 -52.5603 H 0 0 0 0 0
|
| 29 |
+
14.0309 47.2135 -54.6067 H 0 0 0 0 0
|
| 30 |
+
14.1876 45.5250 -54.5257 H 0 0 0 0 0
|
| 31 |
+
15.6993 46.6906 -56.4056 H 0 0 0 0 0
|
| 32 |
+
17.9418 47.4753 -54.9655 H 0 0 0 0 0
|
| 33 |
+
17.4100 45.1827 -55.8093 H 0 0 0 0 0
|
| 34 |
+
17.1997 49.7193 -55.1025 H 0 0 0 0 0
|
| 35 |
+
15.5133 49.1087 -55.5506 H 0 0 0 0 0
|
| 36 |
+
16.8602 49.9900 -59.7156 H 0 0 0 0 0
|
| 37 |
+
15.9509 51.3368 -57.9735 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 1 0 0 0
|
| 57 |
+
17 19 2 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 |
+
18 32 1 0 0 0
|
| 71 |
+
20 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1jmg/1jmg_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jmg/1jmg_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jq9/1jq9_ligand.mol2
ADDED
|
@@ -0,0 +1,209 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
|
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|
|
|
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|
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|
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|
|
|
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|
|
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|
|
|
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|
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|
|
|
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|
|
|
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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 |
+
1jq9_ligand
|
| 7 |
+
96 97 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 8.5750 15.7090 38.3060 N.4 1 PHE 0.2394
|
| 14 |
+
2 CA 9.6020 15.8610 37.2350 C.3 1 PHE 0.0744
|
| 15 |
+
3 C 9.8300 17.3450 36.9780 C.2 1 PHE 0.2288
|
| 16 |
+
4 O 9.8030 17.7720 35.8240 O.2 1 PHE -0.3905
|
| 17 |
+
5 CB 9.1170 15.2150 35.9330 C.3 1 PHE 0.0416
|
| 18 |
+
6 CG 8.0920 14.1340 36.1310 C.ar 1 PHE -0.0353
|
| 19 |
+
7 CD1 8.4280 12.9400 36.7600 C.ar 1 PHE -0.0600
|
| 20 |
+
8 CD2 6.7800 14.3170 35.7000 C.ar 1 PHE -0.0600
|
| 21 |
+
9 CE1 7.4730 11.9440 36.9590 C.ar 1 PHE -0.0686
|
| 22 |
+
10 CE2 5.8180 13.3280 35.8960 C.ar 1 PHE -0.0686
|
| 23 |
+
11 CZ 6.1640 12.1390 36.5260 C.ar 1 PHE -0.0687
|
| 24 |
+
12 N 10.1140 17.7640 38.5350 N.am 1 LEU -0.2609
|
| 25 |
+
13 CA 10.3180 19.2050 38.4100 C.3 1 LEU 0.1313
|
| 26 |
+
14 C 10.7950 20.0580 39.5860 C.2 1 LEU 0.2040
|
| 27 |
+
15 O 10.3390 21.1900 39.7310 O.2 1 LEU -0.3944
|
| 28 |
+
16 CB 9.0340 19.8430 37.8730 C.3 1 LEU -0.0101
|
| 29 |
+
17 CG 7.6400 19.5000 38.4290 C.3 1 LEU -0.0425
|
| 30 |
+
18 CD1 7.2160 18.1030 38.0040 C.3 1 LEU -0.0625
|
| 31 |
+
19 CD2 7.6400 19.6160 39.9250 C.3 1 LEU -0.0625
|
| 32 |
+
20 N 11.7100 19.5640 40.4120 N.am 1 SER -0.2616
|
| 33 |
+
21 CA 12.1740 20.3780 41.5350 C.3 1 SER 0.1539
|
| 34 |
+
22 C 13.6800 20.6050 41.5720 C.2 1 SER 0.2063
|
| 35 |
+
23 O 14.4560 19.6990 41.2890 O.2 1 SER -0.3943
|
| 36 |
+
24 CB 11.7240 19.7650 42.8580 C.3 1 SER 0.0843
|
| 37 |
+
25 OG 12.1760 20.5610 43.9390 O.3 1 SER -0.3903
|
| 38 |
+
26 N 14.0810 21.8210 41.9330 N.am 1 TYR -0.2621
|
| 39 |
+
27 CA 15.4940 22.1830 42.0050 C.3 1 TYR 0.1390
|
| 40 |
+
28 C 15.9400 22.1160 43.4620 C.2 1 TYR 0.2052
|
| 41 |
+
29 O 15.3160 21.4330 44.2750 O.2 1 TYR -0.3943
|
| 42 |
+
30 CB 15.6850 23.6030 41.4590 C.3 1 TYR 0.0163
|
| 43 |
+
31 CG 17.0160 23.8740 40.7800 C.ar 1 TYR -0.0493
|
| 44 |
+
32 CD1 18.0890 24.4260 41.4820 C.ar 1 TYR -0.0685
|
| 45 |
+
33 CD2 17.1870 23.6100 39.4210 C.ar 1 TYR -0.0685
|
| 46 |
+
34 CE1 19.2980 24.7160 40.8420 C.ar 1 TYR -0.0398
|
| 47 |
+
35 CE2 18.3870 23.8930 38.7750 C.ar 1 TYR -0.0398
|
| 48 |
+
36 CZ 19.4360 24.4480 39.4880 C.ar 1 TYR 0.0805
|
| 49 |
+
37 OH 20.6120 24.7520 38.8410 O.3 1 TYR -0.3376
|
| 50 |
+
38 N 17.0230 22.8160 43.7850 N.am 1 LYS -0.2694
|
| 51 |
+
39 CA 17.4770 22.8520 45.1510 C.3 1 LYS 0.0944
|
| 52 |
+
40 C 18.0450 21.5090 45.6040 C.2 1 LYS 0.0601
|
| 53 |
+
41 O 17.9440 21.1520 46.7730 O.co2 1 LYS -0.5666
|
| 54 |
+
42 CB 16.3280 23.2500 46.0730 C.3 1 LYS -0.0177
|
| 55 |
+
43 CG 16.6650 24.4650 46.8830 C.3 1 LYS -0.0446
|
| 56 |
+
44 CD 18.0620 24.4670 47.2200 C.3 1 LYS -0.0125
|
| 57 |
+
45 CE 18.8530 25.1120 46.5700 C.3 1 LYS -0.0354
|
| 58 |
+
46 NZ 19.9650 25.8140 47.2620 N.4 1 LYS 0.2185
|
| 59 |
+
47 OXT 18.9400 20.9320 44.9460 O.co2 1 LYS -0.5666
|
| 60 |
+
48 H1 8.4170 14.7294 38.4834 H 1 PHE 0.2017
|
| 61 |
+
49 H2 7.7135 16.1398 38.0090 H 1 PHE 0.2017
|
| 62 |
+
50 H3 8.9004 16.1550 39.1494 H 1 PHE 0.2017
|
| 63 |
+
51 H4 10.5412 15.3867 37.5558 H 1 PHE 0.1122
|
| 64 |
+
52 H5 9.9859 14.7777 35.4194 H 1 PHE 0.0507
|
| 65 |
+
53 H6 8.6745 15.9996 35.3017 H 1 PHE 0.0507
|
| 66 |
+
54 H7 9.4451 12.7818 37.0998 H 1 PHE 0.0557
|
| 67 |
+
55 H8 6.5036 15.2412 35.2055 H 1 PHE 0.0557
|
| 68 |
+
56 H9 7.7493 11.0182 37.4506 H 1 PHE 0.0599
|
| 69 |
+
57 H10 4.8005 13.4862 35.5572 H 1 PHE 0.0599
|
| 70 |
+
58 H11 5.4187 11.3670 36.6797 H 1 PHE 0.0559
|
| 71 |
+
59 H12 10.1407 17.1881 39.3521 H 1 LEU 0.1885
|
| 72 |
+
60 H13 11.0959 19.3149 37.6401 H 1 LEU 0.0800
|
| 73 |
+
61 H14 9.0010 19.6043 36.7997 H 1 LEU 0.0315
|
| 74 |
+
62 H15 9.1554 20.9284 38.0037 H 1 LEU 0.0315
|
| 75 |
+
63 H16 6.9157 20.2210 38.0223 H 1 LEU 0.0298
|
| 76 |
+
64 H17 6.2190 17.8821 38.4129 H 1 LEU 0.0232
|
| 77 |
+
65 H18 7.9399 17.3680 38.3858 H 1 LEU 0.0232
|
| 78 |
+
66 H19 7.1823 18.0482 36.9059 H 1 LEU 0.0232
|
| 79 |
+
67 H20 7.9487 20.6315 40.2140 H 1 LEU 0.0232
|
| 80 |
+
68 H21 8.3431 18.8843 40.3495 H 1 LEU 0.0232
|
| 81 |
+
69 H22 6.6282 19.4174 40.3082 H 1 LEU 0.0232
|
| 82 |
+
70 H23 12.0778 18.6453 40.2677 H 1 SER 0.1884
|
| 83 |
+
71 H24 11.6977 21.3646 41.4364 H 1 SER 0.0823
|
| 84 |
+
72 H25 12.1428 18.7521 42.9514 H 1 SER 0.0606
|
| 85 |
+
73 H26 10.6255 19.7111 42.8797 H 1 SER 0.0606
|
| 86 |
+
74 H27 13.1247 20.6071 43.9218 H 1 SER 0.2097
|
| 87 |
+
75 H28 13.3928 22.5093 42.1624 H 1 TYR 0.1885
|
| 88 |
+
76 H29 16.0884 21.4780 41.4052 H 1 TYR 0.0821
|
| 89 |
+
77 H30 15.5858 24.3047 42.3002 H 1 TYR 0.0453
|
| 90 |
+
78 H31 14.8869 23.7936 40.7264 H 1 TYR 0.0453
|
| 91 |
+
79 H32 17.9832 24.6332 42.5407 H 1 TYR 0.0530
|
| 92 |
+
80 H33 16.3693 23.1760 38.8570 H 1 TYR 0.0530
|
| 93 |
+
81 H34 20.1214 25.1471 41.3999 H 1 TYR 0.0525
|
| 94 |
+
82 H35 18.4997 23.6798 37.7182 H 1 TYR 0.0525
|
| 95 |
+
83 H36 21.3267 24.2730 39.2438 H 1 TYR 0.2458
|
| 96 |
+
84 H37 17.5226 23.3178 43.0789 H 1 LYS 0.1875
|
| 97 |
+
85 H38 18.2719 23.6083 45.2291 H 1 LYS 0.0726
|
| 98 |
+
86 H39 16.1124 22.4147 46.7555 H 1 LYS 0.0305
|
| 99 |
+
87 H40 15.4383 23.4637 45.4625 H 1 LYS 0.0305
|
| 100 |
+
88 H41 16.0686 24.4620 47.8073 H 1 LYS 0.0269
|
| 101 |
+
89 H42 16.4313 25.3672 46.2987 H 1 LYS 0.0269
|
| 102 |
+
90 H43 18.3977 23.4205 47.1750 H 1 LYS 0.0317
|
| 103 |
+
91 H44 18.1350 24.8313 48.2553 H 1 LYS 0.0317
|
| 104 |
+
92 H45 18.2760 25.8784 46.0317 H 1 LYS 0.0813
|
| 105 |
+
93 H46 19.3110 24.4220 45.8460 H 1 LYS 0.0813
|
| 106 |
+
94 H47 20.5288 26.3012 46.5832 H 1 LYS 0.1994
|
| 107 |
+
95 H48 20.5345 25.1412 47.7510 H 1 LYS 0.1994
|
| 108 |
+
96 H49 19.5861 26.4758 47.9212 H 1 LYS 0.1994
|
| 109 |
+
@<TRIPOS>BOND
|
| 110 |
+
1 3 2 1
|
| 111 |
+
2 2 5 1
|
| 112 |
+
3 2 1 1
|
| 113 |
+
4 5 6 1
|
| 114 |
+
5 6 8 ar
|
| 115 |
+
6 6 7 ar
|
| 116 |
+
7 7 9 ar
|
| 117 |
+
8 9 11 ar
|
| 118 |
+
9 10 11 ar
|
| 119 |
+
10 8 10 ar
|
| 120 |
+
11 3 4 2
|
| 121 |
+
12 14 13 1
|
| 122 |
+
13 13 16 1
|
| 123 |
+
14 13 12 1
|
| 124 |
+
15 16 17 1
|
| 125 |
+
16 17 19 1
|
| 126 |
+
17 17 18 1
|
| 127 |
+
18 14 15 2
|
| 128 |
+
19 22 21 1
|
| 129 |
+
20 21 24 1
|
| 130 |
+
21 21 20 1
|
| 131 |
+
22 24 25 1
|
| 132 |
+
23 22 23 2
|
| 133 |
+
24 28 27 1
|
| 134 |
+
25 27 30 1
|
| 135 |
+
26 27 26 1
|
| 136 |
+
27 30 31 1
|
| 137 |
+
28 31 33 ar
|
| 138 |
+
29 31 32 ar
|
| 139 |
+
30 32 34 ar
|
| 140 |
+
31 34 36 ar
|
| 141 |
+
32 36 37 1
|
| 142 |
+
33 35 36 ar
|
| 143 |
+
34 33 35 ar
|
| 144 |
+
35 28 29 2
|
| 145 |
+
36 39 40 1
|
| 146 |
+
37 39 42 1
|
| 147 |
+
38 38 39 1
|
| 148 |
+
39 42 43 1
|
| 149 |
+
40 43 44 1
|
| 150 |
+
41 44 45 1
|
| 151 |
+
42 45 46 1
|
| 152 |
+
43 40 47 ar
|
| 153 |
+
44 40 41 ar
|
| 154 |
+
45 12 3 am
|
| 155 |
+
46 20 14 am
|
| 156 |
+
47 26 22 am
|
| 157 |
+
48 28 38 am
|
| 158 |
+
49 1 48 1
|
| 159 |
+
50 1 49 1
|
| 160 |
+
51 1 50 1
|
| 161 |
+
52 2 51 1
|
| 162 |
+
53 5 52 1
|
| 163 |
+
54 5 53 1
|
| 164 |
+
55 7 54 1
|
| 165 |
+
56 8 55 1
|
| 166 |
+
57 9 56 1
|
| 167 |
+
58 10 57 1
|
| 168 |
+
59 11 58 1
|
| 169 |
+
60 12 59 1
|
| 170 |
+
61 13 60 1
|
| 171 |
+
62 16 61 1
|
| 172 |
+
63 16 62 1
|
| 173 |
+
64 17 63 1
|
| 174 |
+
65 18 64 1
|
| 175 |
+
66 18 65 1
|
| 176 |
+
67 18 66 1
|
| 177 |
+
68 19 67 1
|
| 178 |
+
69 19 68 1
|
| 179 |
+
70 19 69 1
|
| 180 |
+
71 20 70 1
|
| 181 |
+
72 21 71 1
|
| 182 |
+
73 24 72 1
|
| 183 |
+
74 24 73 1
|
| 184 |
+
75 25 74 1
|
| 185 |
+
76 26 75 1
|
| 186 |
+
77 27 76 1
|
| 187 |
+
78 30 77 1
|
| 188 |
+
79 30 78 1
|
| 189 |
+
80 32 79 1
|
| 190 |
+
81 33 80 1
|
| 191 |
+
82 34 81 1
|
| 192 |
+
83 35 82 1
|
| 193 |
+
84 37 83 1
|
| 194 |
+
85 38 84 1
|
| 195 |
+
86 39 85 1
|
| 196 |
+
87 42 86 1
|
| 197 |
+
88 42 87 1
|
| 198 |
+
89 43 88 1
|
| 199 |
+
90 43 89 1
|
| 200 |
+
91 44 90 1
|
| 201 |
+
92 44 91 1
|
| 202 |
+
93 45 92 1
|
| 203 |
+
94 45 93 1
|
| 204 |
+
95 46 94 1
|
| 205 |
+
96 46 95 1
|
| 206 |
+
97 46 96 1
|
| 207 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 208 |
+
1 PHE 1
|
| 209 |
+
|
1jq9/1jq9_ligand.sdf
ADDED
|
@@ -0,0 +1,201 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1jq9_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
97 98 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.5750 15.7090 38.3060 N 0 3 0 0 0
|
| 6 |
+
9.6020 15.8610 37.2350 C 0 0 0 0 0
|
| 7 |
+
9.8300 17.3450 36.9780 C 0 0 0 0 0
|
| 8 |
+
9.8030 17.7720 35.8240 O 0 0 0 0 0
|
| 9 |
+
9.1170 15.2150 35.9330 C 0 0 0 0 0
|
| 10 |
+
8.0920 14.1340 36.1310 C 0 0 0 0 0
|
| 11 |
+
8.4280 12.9400 36.7600 C 0 0 0 0 0
|
| 12 |
+
6.7800 14.3170 35.7000 C 0 0 0 0 0
|
| 13 |
+
7.4730 11.9440 36.9590 C 0 0 0 0 0
|
| 14 |
+
5.8180 13.3280 35.8960 C 0 0 0 0 0
|
| 15 |
+
6.1640 12.1390 36.5260 C 0 0 0 0 0
|
| 16 |
+
10.1140 17.7640 38.5350 N 0 0 0 0 0
|
| 17 |
+
10.3180 19.2050 38.4100 C 0 0 0 0 0
|
| 18 |
+
10.7950 20.0580 39.5860 C 0 0 0 0 0
|
| 19 |
+
10.3390 21.1900 39.7310 O 0 0 0 0 0
|
| 20 |
+
9.0340 19.8430 37.8730 C 0 0 0 0 0
|
| 21 |
+
7.6400 19.5000 38.4290 C 0 0 0 0 0
|
| 22 |
+
7.2160 18.1030 38.0040 C 0 0 0 0 0
|
| 23 |
+
7.6400 19.6160 39.9250 C 0 0 0 0 0
|
| 24 |
+
11.7100 19.5640 40.4120 N 0 0 0 0 0
|
| 25 |
+
12.1740 20.3780 41.5350 C 0 0 0 0 0
|
| 26 |
+
13.6800 20.6050 41.5720 C 0 0 0 0 0
|
| 27 |
+
14.4560 19.6990 41.2890 O 0 0 0 0 0
|
| 28 |
+
11.7240 19.7650 42.8580 C 0 0 0 0 0
|
| 29 |
+
12.1760 20.5610 43.9390 O 0 0 0 0 0
|
| 30 |
+
14.0810 21.8210 41.9330 N 0 0 0 0 0
|
| 31 |
+
15.4940 22.1830 42.0050 C 0 0 0 0 0
|
| 32 |
+
15.9400 22.1160 43.4620 C 0 0 0 0 0
|
| 33 |
+
15.3160 21.4330 44.2750 O 0 0 0 0 0
|
| 34 |
+
15.6850 23.6030 41.4590 C 0 0 0 0 0
|
| 35 |
+
17.0160 23.8740 40.7800 C 0 0 0 0 0
|
| 36 |
+
18.0890 24.4260 41.4820 C 0 0 0 0 0
|
| 37 |
+
17.1870 23.6100 39.4210 C 0 0 0 0 0
|
| 38 |
+
19.2980 24.7160 40.8420 C 0 0 0 0 0
|
| 39 |
+
18.3870 23.8930 38.7750 C 0 0 0 0 0
|
| 40 |
+
19.4360 24.4480 39.4880 C 0 0 0 0 0
|
| 41 |
+
20.6120 24.7520 38.8410 O 0 0 0 0 0
|
| 42 |
+
17.0230 22.8160 43.7850 N 0 0 0 0 0
|
| 43 |
+
17.4770 22.8520 45.1510 C 0 0 0 0 0
|
| 44 |
+
18.0450 21.5090 45.6040 C 0 0 0 0 0
|
| 45 |
+
17.9440 21.1520 46.7730 O 0 0 0 0 0
|
| 46 |
+
16.3280 23.2500 46.0730 C 0 0 0 0 0
|
| 47 |
+
16.6650 24.4650 46.8830 C 0 0 0 0 0
|
| 48 |
+
18.0620 24.4670 47.2200 C 0 0 0 0 0
|
| 49 |
+
18.8530 25.1120 46.5700 C 0 0 0 0 0
|
| 50 |
+
19.9650 25.8140 47.2620 N 0 3 0 0 0
|
| 51 |
+
18.9400 20.9320 44.9460 O 0 0 0 0 0
|
| 52 |
+
8.9136 16.1439 39.1643 H 0 0 0 0 0
|
| 53 |
+
7.7096 16.1621 38.0123 H 0 0 0 0 0
|
| 54 |
+
8.4020 14.7175 38.4712 H 0 0 0 0 0
|
| 55 |
+
10.5229 15.3758 37.5584 H 0 0 0 0 0
|
| 56 |
+
9.9837 14.7553 35.4580 H 0 0 0 0 0
|
| 57 |
+
8.6487 15.9992 35.3381 H 0 0 0 0 0
|
| 58 |
+
9.4508 12.7809 37.1017 H 0 0 0 0 0
|
| 59 |
+
6.5021 15.2463 35.2027 H 0 0 0 0 0
|
| 60 |
+
7.7509 11.0131 37.4533 H 0 0 0 0 0
|
| 61 |
+
4.7949 13.4871 35.5553 H 0 0 0 0 0
|
| 62 |
+
5.4146 11.3627 36.6805 H 0 0 0 0 0
|
| 63 |
+
10.1412 17.1766 39.3684 H 0 0 0 0 0
|
| 64 |
+
11.1873 19.2206 37.7526 H 0 0 0 0 0
|
| 65 |
+
8.9882 19.4865 36.8440 H 0 0 0 0 0
|
| 66 |
+
9.1526 20.8966 38.1261 H 0 0 0 0 0
|
| 67 |
+
6.9210 20.2099 38.0201 H 0 0 0 0 0
|
| 68 |
+
7.1830 18.0500 36.9158 H 0 0 0 0 0
|
| 69 |
+
7.9341 17.3757 38.3829 H 0 0 0 0 0
|
| 70 |
+
6.2280 17.8853 38.4098 H 0 0 0 0 0
|
| 71 |
+
8.3725 18.9247 40.3417 H 0 0 0 0 0
|
| 72 |
+
7.8985 20.6361 40.2090 H 0 0 0 0 0
|
| 73 |
+
6.6490 19.3711 40.3071 H 0 0 0 0 0
|
| 74 |
+
12.0851 18.6270 40.2648 H 0 0 0 0 0
|
| 75 |
+
11.7187 21.3570 41.3857 H 0 0 0 0 0
|
| 76 |
+
12.1435 18.7632 42.9502 H 0 0 0 0 0
|
| 77 |
+
10.6353 19.7164 42.8789 H 0 0 0 0 0
|
| 78 |
+
11.8885 20.1681 44.7664 H 0 0 0 0 0
|
| 79 |
+
13.3790 22.5231 42.1670 H 0 0 0 0 0
|
| 80 |
+
16.0918 21.4943 41.4080 H 0 0 0 0 0
|
| 81 |
+
15.6342 24.2731 42.3172 H 0 0 0 0 0
|
| 82 |
+
14.9162 23.7479 40.7000 H 0 0 0 0 0
|
| 83 |
+
17.9826 24.6344 42.5466 H 0 0 0 0 0
|
| 84 |
+
16.3648 23.1736 38.8539 H 0 0 0 0 0
|
| 85 |
+
20.1259 25.1495 41.4030 H 0 0 0 0 0
|
| 86 |
+
18.5004 23.6786 37.7123 H 0 0 0 0 0
|
| 87 |
+
20.5404 24.5044 37.9162 H 0 0 0 0 0
|
| 88 |
+
17.5326 23.3279 43.0648 H 0 0 0 0 0
|
| 89 |
+
18.2763 23.5910 45.2059 H 0 0 0 0 0
|
| 90 |
+
16.1335 22.4237 46.7568 H 0 0 0 0 0
|
| 91 |
+
15.4567 23.4769 45.4587 H 0 0 0 0 0
|
| 92 |
+
16.0772 24.4554 47.8009 H 0 0 0 0 0
|
| 93 |
+
16.4383 25.3568 46.2986 H 0 0 0 0 0
|
| 94 |
+
18.3740 23.4333 47.0709 H 0 0 0 0 0
|
| 95 |
+
18.0970 24.9212 48.2102 H 0 0 0 0 0
|
| 96 |
+
18.2592 25.9080 46.1207 H 0 0 0 0 0
|
| 97 |
+
19.3437 24.3820 45.9262 H 0 0 0 0 0
|
| 98 |
+
20.5348 26.3066 46.5742 H 0 0 0 0 0
|
| 99 |
+
19.5803 26.4833 47.9287 H 0 0 0 0 0
|
| 100 |
+
20.5405 25.1322 47.7564 H 0 0 0 0 0
|
| 101 |
+
18.9458 21.2727 44.0485 H 0 0 0 0 0
|
| 102 |
+
3 2 1 0 0 0
|
| 103 |
+
2 5 1 0 0 0
|
| 104 |
+
2 1 1 0 0 0
|
| 105 |
+
5 6 1 0 0 0
|
| 106 |
+
6 8 4 0 0 0
|
| 107 |
+
6 7 4 0 0 0
|
| 108 |
+
7 9 4 0 0 0
|
| 109 |
+
9 11 4 0 0 0
|
| 110 |
+
10 11 4 0 0 0
|
| 111 |
+
8 10 4 0 0 0
|
| 112 |
+
3 4 2 0 0 0
|
| 113 |
+
14 13 1 0 0 0
|
| 114 |
+
13 16 1 0 0 0
|
| 115 |
+
13 12 1 0 0 0
|
| 116 |
+
16 17 1 0 0 0
|
| 117 |
+
17 19 1 0 0 0
|
| 118 |
+
17 18 1 0 0 0
|
| 119 |
+
14 15 2 0 0 0
|
| 120 |
+
22 21 1 0 0 0
|
| 121 |
+
21 24 1 0 0 0
|
| 122 |
+
21 20 1 0 0 0
|
| 123 |
+
24 25 1 0 0 0
|
| 124 |
+
22 23 2 0 0 0
|
| 125 |
+
28 27 1 0 0 0
|
| 126 |
+
27 30 1 0 0 0
|
| 127 |
+
27 26 1 0 0 0
|
| 128 |
+
30 31 1 0 0 0
|
| 129 |
+
31 33 4 0 0 0
|
| 130 |
+
31 32 4 0 0 0
|
| 131 |
+
32 34 4 0 0 0
|
| 132 |
+
34 36 4 0 0 0
|
| 133 |
+
36 37 1 0 0 0
|
| 134 |
+
35 36 4 0 0 0
|
| 135 |
+
33 35 4 0 0 0
|
| 136 |
+
28 29 2 0 0 0
|
| 137 |
+
39 40 1 0 0 0
|
| 138 |
+
39 42 1 0 0 0
|
| 139 |
+
38 39 1 0 0 0
|
| 140 |
+
42 43 1 0 0 0
|
| 141 |
+
43 44 1 0 0 0
|
| 142 |
+
44 45 1 0 0 0
|
| 143 |
+
45 46 1 0 0 0
|
| 144 |
+
40 47 1 0 0 0
|
| 145 |
+
40 41 2 0 0 0
|
| 146 |
+
12 3 1 0 0 0
|
| 147 |
+
20 14 1 0 0 0
|
| 148 |
+
26 22 1 0 0 0
|
| 149 |
+
28 38 1 0 0 0
|
| 150 |
+
1 48 1 0 0 0
|
| 151 |
+
1 49 1 0 0 0
|
| 152 |
+
1 50 1 0 0 0
|
| 153 |
+
2 51 1 0 0 0
|
| 154 |
+
5 52 1 0 0 0
|
| 155 |
+
5 53 1 0 0 0
|
| 156 |
+
7 54 1 0 0 0
|
| 157 |
+
8 55 1 0 0 0
|
| 158 |
+
9 56 1 0 0 0
|
| 159 |
+
10 57 1 0 0 0
|
| 160 |
+
11 58 1 0 0 0
|
| 161 |
+
12 59 1 0 0 0
|
| 162 |
+
13 60 1 0 0 0
|
| 163 |
+
16 61 1 0 0 0
|
| 164 |
+
16 62 1 0 0 0
|
| 165 |
+
17 63 1 0 0 0
|
| 166 |
+
18 64 1 0 0 0
|
| 167 |
+
18 65 1 0 0 0
|
| 168 |
+
18 66 1 0 0 0
|
| 169 |
+
19 67 1 0 0 0
|
| 170 |
+
19 68 1 0 0 0
|
| 171 |
+
19 69 1 0 0 0
|
| 172 |
+
20 70 1 0 0 0
|
| 173 |
+
21 71 1 0 0 0
|
| 174 |
+
24 72 1 0 0 0
|
| 175 |
+
24 73 1 0 0 0
|
| 176 |
+
25 74 1 0 0 0
|
| 177 |
+
26 75 1 0 0 0
|
| 178 |
+
27 76 1 0 0 0
|
| 179 |
+
30 77 1 0 0 0
|
| 180 |
+
30 78 1 0 0 0
|
| 181 |
+
32 79 1 0 0 0
|
| 182 |
+
33 80 1 0 0 0
|
| 183 |
+
34 81 1 0 0 0
|
| 184 |
+
35 82 1 0 0 0
|
| 185 |
+
37 83 1 0 0 0
|
| 186 |
+
38 84 1 0 0 0
|
| 187 |
+
39 85 1 0 0 0
|
| 188 |
+
42 86 1 0 0 0
|
| 189 |
+
42 87 1 0 0 0
|
| 190 |
+
43 88 1 0 0 0
|
| 191 |
+
43 89 1 0 0 0
|
| 192 |
+
44 90 1 0 0 0
|
| 193 |
+
44 91 1 0 0 0
|
| 194 |
+
45 92 1 0 0 0
|
| 195 |
+
45 93 1 0 0 0
|
| 196 |
+
46 94 1 0 0 0
|
| 197 |
+
46 95 1 0 0 0
|
| 198 |
+
46 96 1 0 0 0
|
| 199 |
+
47 97 1 0 0 0
|
| 200 |
+
M END
|
| 201 |
+
$$$$
|
1jq9/1jq9_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,961 @@
|
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|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N SER A 1 16.817 12.420 42.287 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 17.031 13.430 41.255 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 16.035 14.577 41.390 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 16.917 12.807 39.864 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 15.013 14.443 42.067 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 15.558 12.649 39.493 1.00 0.00 O
|
| 8 |
+
ATOM 7 N LEU A 2 16.408 15.630 40.798 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA LEU A 2 15.502 16.772 40.830 1.00 0.00 C
|
| 10 |
+
ATOM 9 C LEU A 2 14.181 16.437 40.146 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB LEU A 2 16.145 17.987 40.156 1.00 0.00 C
|
| 12 |
+
ATOM 11 O LEU A 2 13.149 17.040 40.449 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG LEU A 2 17.277 18.670 40.926 1.00 0.00 C
|
| 14 |
+
ATOM 13 CD1 LEU A 2 17.917 19.760 40.071 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD2 LEU A 2 16.757 19.248 42.238 1.00 0.00 C
|
| 16 |
+
ATOM 15 N LEU A 3 14.207 15.369 39.317 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA LEU A 3 12.979 14.940 38.656 1.00 0.00 C
|
| 18 |
+
ATOM 17 C LEU A 3 12.019 14.302 39.653 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB LEU A 3 13.294 13.952 37.529 1.00 0.00 C
|
| 20 |
+
ATOM 19 O LEU A 3 10.832 14.636 39.680 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG LEU A 3 12.102 13.455 36.711 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD1 LEU A 3 11.475 14.608 35.934 1.00 0.00 C
|
| 23 |
+
ATOM 22 CD2 LEU A 3 12.530 12.337 35.766 1.00 0.00 C
|
| 24 |
+
ATOM 23 N GLU A 4 12.487 13.374 40.429 1.00 0.00 N
|
| 25 |
+
ATOM 24 CA GLU A 4 11.659 12.732 41.446 1.00 0.00 C
|
| 26 |
+
ATOM 25 C GLU A 4 11.204 13.737 42.501 1.00 0.00 C
|
| 27 |
+
ATOM 26 CB GLU A 4 12.418 11.580 42.109 1.00 0.00 C
|
| 28 |
+
ATOM 27 O GLU A 4 10.052 13.708 42.936 1.00 0.00 O
|
| 29 |
+
ATOM 28 CG GLU A 4 12.484 10.318 41.260 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD GLU A 4 13.505 10.403 40.137 1.00 0.00 C
|
| 31 |
+
ATOM 30 OE1 GLU A 4 14.372 11.307 40.172 1.00 0.00 O
|
| 32 |
+
ATOM 31 OE2 GLU A 4 13.437 9.560 39.214 1.00 0.00 O
|
| 33 |
+
ATOM 32 N PHE A 5 12.097 14.611 42.878 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA PHE A 5 11.758 15.661 43.833 1.00 0.00 C
|
| 35 |
+
ATOM 34 C PHE A 5 10.626 16.531 43.302 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB PHE A 5 12.985 16.526 44.141 1.00 0.00 C
|
| 37 |
+
ATOM 36 O PHE A 5 9.652 16.794 44.011 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG PHE A 5 12.760 17.527 45.241 1.00 0.00 C
|
| 39 |
+
ATOM 38 CD1 PHE A 5 11.763 17.328 46.188 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD2 PHE A 5 13.548 18.668 45.329 1.00 0.00 C
|
| 41 |
+
ATOM 40 CE1 PHE A 5 11.554 18.254 47.208 1.00 0.00 C
|
| 42 |
+
ATOM 41 CE2 PHE A 5 13.344 19.598 46.345 1.00 0.00 C
|
| 43 |
+
ATOM 42 CZ PHE A 5 12.346 19.390 47.283 1.00 0.00 C
|
| 44 |
+
ATOM 43 N GLY A 6 10.704 16.929 42.008 1.00 0.00 N
|
| 45 |
+
ATOM 44 CA GLY A 6 9.643 17.719 41.405 1.00 0.00 C
|
| 46 |
+
ATOM 45 C GLY A 6 8.297 17.018 41.419 1.00 0.00 C
|
| 47 |
+
ATOM 46 O GLY A 6 7.266 17.648 41.665 1.00 0.00 O
|
| 48 |
+
ATOM 47 N LYS A 7 8.294 15.739 41.200 1.00 0.00 N
|
| 49 |
+
ATOM 48 CA LYS A 7 7.058 14.963 41.229 1.00 0.00 C
|
| 50 |
+
ATOM 49 C LYS A 7 6.478 14.906 42.639 1.00 0.00 C
|
| 51 |
+
ATOM 50 CB LYS A 7 7.300 13.547 40.704 1.00 0.00 C
|
| 52 |
+
ATOM 51 O LYS A 7 5.265 15.023 42.823 1.00 0.00 O
|
| 53 |
+
ATOM 52 CG LYS A 7 7.538 13.476 39.203 1.00 0.00 C
|
| 54 |
+
ATOM 53 CD LYS A 7 7.780 12.044 38.742 1.00 0.00 C
|
| 55 |
+
ATOM 54 CE LYS A 7 8.094 11.980 37.253 1.00 0.00 C
|
| 56 |
+
ATOM 55 NZ LYS A 7 8.413 10.589 36.814 1.00 0.00 N
|
| 57 |
+
ATOM 56 N MET A 8 7.366 14.741 43.680 1.00 0.00 N
|
| 58 |
+
ATOM 57 CA MET A 8 6.917 14.714 45.069 1.00 0.00 C
|
| 59 |
+
ATOM 58 C MET A 8 6.279 16.043 45.460 1.00 0.00 C
|
| 60 |
+
ATOM 59 CB MET A 8 8.085 14.398 46.006 1.00 0.00 C
|
| 61 |
+
ATOM 60 O MET A 8 5.254 16.067 46.144 1.00 0.00 O
|
| 62 |
+
ATOM 61 CG MET A 8 8.539 12.948 45.952 1.00 0.00 C
|
| 63 |
+
ATOM 62 SD MET A 8 9.907 12.597 47.122 1.00 0.00 S
|
| 64 |
+
ATOM 63 CE MET A 8 10.299 10.889 46.652 1.00 0.00 C
|
| 65 |
+
ATOM 64 N ILE A 9 6.928 17.088 45.000 1.00 0.00 N
|
| 66 |
+
ATOM 65 CA ILE A 9 6.407 18.415 45.314 1.00 0.00 C
|
| 67 |
+
ATOM 66 C ILE A 9 5.004 18.569 44.730 1.00 0.00 C
|
| 68 |
+
ATOM 67 CB ILE A 9 7.335 19.528 44.780 1.00 0.00 C
|
| 69 |
+
ATOM 68 O ILE A 9 4.087 19.028 45.415 1.00 0.00 O
|
| 70 |
+
ATOM 69 CG1 ILE A 9 8.630 19.581 45.598 1.00 0.00 C
|
| 71 |
+
ATOM 70 CG2 ILE A 9 6.621 20.882 44.797 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD1 ILE A 9 9.708 20.471 44.995 1.00 0.00 C
|
| 73 |
+
ATOM 72 N LEU A 10 4.857 18.142 43.441 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA LEU A 10 3.555 18.242 42.792 1.00 0.00 C
|
| 75 |
+
ATOM 74 C LEU A 10 2.512 17.413 43.535 1.00 0.00 C
|
| 76 |
+
ATOM 75 CB LEU A 10 3.645 17.780 41.334 1.00 0.00 C
|
| 77 |
+
ATOM 76 O LEU A 10 1.397 17.883 43.778 1.00 0.00 O
|
| 78 |
+
ATOM 77 CG LEU A 10 2.341 17.799 40.535 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD1 LEU A 10 1.796 19.221 40.445 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD2 LEU A 10 2.559 17.216 39.142 1.00 0.00 C
|
| 81 |
+
ATOM 80 N GLU A 11 2.830 16.296 43.952 1.00 0.00 N
|
| 82 |
+
ATOM 81 CA GLU A 11 1.912 15.379 44.623 1.00 0.00 C
|
| 83 |
+
ATOM 82 C GLU A 11 1.526 15.900 46.005 1.00 0.00 C
|
| 84 |
+
ATOM 83 CB GLU A 11 2.534 13.986 44.741 1.00 0.00 C
|
| 85 |
+
ATOM 84 O GLU A 11 0.388 15.723 46.445 1.00 0.00 O
|
| 86 |
+
ATOM 85 CG GLU A 11 2.635 13.243 43.416 1.00 0.00 C
|
| 87 |
+
ATOM 86 CD GLU A 11 3.430 11.950 43.512 1.00 0.00 C
|
| 88 |
+
ATOM 87 OE1 GLU A 11 4.001 11.668 44.590 1.00 0.00 O
|
| 89 |
+
ATOM 88 OE2 GLU A 11 3.483 11.216 42.501 1.00 0.00 O
|
| 90 |
+
ATOM 89 N GLU A 12 2.456 16.535 46.669 1.00 0.00 N
|
| 91 |
+
ATOM 90 CA GLU A 12 2.203 16.984 48.035 1.00 0.00 C
|
| 92 |
+
ATOM 91 C GLU A 12 1.501 18.338 48.051 1.00 0.00 C
|
| 93 |
+
ATOM 92 CB GLU A 12 3.514 17.062 48.825 1.00 0.00 C
|
| 94 |
+
ATOM 93 O GLU A 12 0.630 18.581 48.889 1.00 0.00 O
|
| 95 |
+
ATOM 94 CG GLU A 12 4.058 15.704 49.247 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD GLU A 12 3.127 14.948 50.183 1.00 0.00 C
|
| 97 |
+
ATOM 96 OE1 GLU A 12 2.504 15.584 51.062 1.00 0.00 O
|
| 98 |
+
ATOM 97 OE2 GLU A 12 3.021 13.710 50.033 1.00 0.00 O
|
| 99 |
+
ATOM 98 N THR A 13 1.807 19.173 47.111 1.00 0.00 N
|
| 100 |
+
ATOM 99 CA THR A 13 1.370 20.558 47.247 1.00 0.00 C
|
| 101 |
+
ATOM 100 C THR A 13 0.362 20.916 46.158 1.00 0.00 C
|
| 102 |
+
ATOM 101 CB THR A 13 2.563 21.529 47.184 1.00 0.00 C
|
| 103 |
+
ATOM 102 O THR A 13 -0.350 21.916 46.268 1.00 0.00 O
|
| 104 |
+
ATOM 103 CG2 THR A 13 3.641 21.141 48.192 1.00 0.00 C
|
| 105 |
+
ATOM 104 OG1 THR A 13 3.125 21.503 45.866 1.00 0.00 O
|
| 106 |
+
ATOM 105 N GLY A 14 0.405 20.178 45.066 1.00 0.00 N
|
| 107 |
+
ATOM 106 CA GLY A 14 -0.405 20.519 43.908 1.00 0.00 C
|
| 108 |
+
ATOM 107 C GLY A 14 0.237 21.567 43.019 1.00 0.00 C
|
| 109 |
+
ATOM 108 O GLY A 14 -0.359 21.999 42.030 1.00 0.00 O
|
| 110 |
+
ATOM 109 N LYS A 15 1.411 22.008 43.336 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA LYS A 15 2.124 23.029 42.574 1.00 0.00 C
|
| 112 |
+
ATOM 111 C LYS A 15 3.333 22.435 41.856 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB LYS A 15 2.569 24.171 43.490 1.00 0.00 C
|
| 114 |
+
ATOM 113 O LYS A 15 3.974 21.514 42.366 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG LYS A 15 1.419 24.925 44.142 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD LYS A 15 1.921 26.096 44.975 1.00 0.00 C
|
| 117 |
+
ATOM 116 CE LYS A 15 0.768 26.880 45.589 1.00 0.00 C
|
| 118 |
+
ATOM 117 NZ LYS A 15 0.089 27.749 44.582 1.00 0.00 N
|
| 119 |
+
ATOM 118 N LEU A 16 3.628 22.973 40.674 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA LEU A 16 4.851 22.596 39.973 1.00 0.00 C
|
| 121 |
+
ATOM 120 C LEU A 16 6.077 23.180 40.667 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB LEU A 16 4.800 23.069 38.517 1.00 0.00 C
|
| 123 |
+
ATOM 122 O LEU A 16 6.037 24.307 41.164 1.00 0.00 O
|
| 124 |
+
ATOM 123 CG LEU A 16 3.757 22.398 37.623 1.00 0.00 C
|
| 125 |
+
ATOM 124 CD1 LEU A 16 3.652 23.131 36.290 1.00 0.00 C
|
| 126 |
+
ATOM 125 CD2 LEU A 16 4.103 20.929 37.406 1.00 0.00 C
|
| 127 |
+
ATOM 126 N ALA A 17 7.108 22.314 40.759 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA ALA A 17 8.351 22.773 41.373 1.00 0.00 C
|
| 129 |
+
ATOM 128 C ALA A 17 8.865 24.039 40.692 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB ALA A 17 9.410 21.675 41.315 1.00 0.00 C
|
| 131 |
+
ATOM 130 O ALA A 17 9.265 24.994 41.364 1.00 0.00 O
|
| 132 |
+
ATOM 131 N ILE A 18 8.874 23.973 39.379 1.00 0.00 N
|
| 133 |
+
ATOM 132 CA ILE A 18 9.157 25.158 38.576 1.00 0.00 C
|
| 134 |
+
ATOM 133 C ILE A 18 7.847 25.814 38.146 1.00 0.00 C
|
| 135 |
+
ATOM 134 CB ILE A 18 10.015 24.812 37.339 1.00 0.00 C
|
| 136 |
+
ATOM 135 O ILE A 18 7.000 25.170 37.521 1.00 0.00 O
|
| 137 |
+
ATOM 136 CG1 ILE A 18 11.346 24.185 37.771 1.00 0.00 C
|
| 138 |
+
ATOM 137 CG2 ILE A 18 10.250 26.057 36.479 1.00 0.00 C
|
| 139 |
+
ATOM 138 CD1 ILE A 18 12.157 23.603 36.622 1.00 0.00 C
|
| 140 |
+
ATOM 139 N PRO A 19 7.580 27.001 38.351 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA PRO A 19 8.480 28.003 38.927 1.00 0.00 C
|
| 142 |
+
ATOM 141 C PRO A 19 8.300 28.160 40.436 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB PRO A 19 8.091 29.289 38.194 1.00 0.00 C
|
| 144 |
+
ATOM 143 O PRO A 19 8.930 29.025 41.049 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG PRO A 19 6.616 29.174 37.977 1.00 0.00 C
|
| 146 |
+
ATOM 145 CD PRO A 19 6.286 27.735 37.706 1.00 0.00 C
|
| 147 |
+
ATOM 146 N SER A 20 7.414 27.458 41.058 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA SER A 20 6.908 27.799 42.384 1.00 0.00 C
|
| 149 |
+
ATOM 148 C SER A 20 8.016 27.739 43.430 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB SER A 20 5.768 26.860 42.781 1.00 0.00 C
|
| 151 |
+
ATOM 150 O SER A 20 8.017 28.517 44.387 1.00 0.00 O
|
| 152 |
+
ATOM 151 OG SER A 20 4.681 26.979 41.881 1.00 0.00 O
|
| 153 |
+
ATOM 152 N TYR A 21 9.056 26.822 43.188 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA TYR A 21 10.004 26.611 44.276 1.00 0.00 C
|
| 155 |
+
ATOM 154 C TYR A 21 11.437 26.809 43.796 1.00 0.00 C
|
| 156 |
+
ATOM 155 CB TYR A 21 9.842 25.208 44.867 1.00 0.00 C
|
| 157 |
+
ATOM 156 O TYR A 21 12.354 26.966 44.606 1.00 0.00 O
|
| 158 |
+
ATOM 157 CG TYR A 21 8.537 25.005 45.599 1.00 0.00 C
|
| 159 |
+
ATOM 158 CD1 TYR A 21 8.396 25.389 46.930 1.00 0.00 C
|
| 160 |
+
ATOM 159 CD2 TYR A 21 7.443 24.429 44.961 1.00 0.00 C
|
| 161 |
+
ATOM 160 CE1 TYR A 21 7.196 25.202 47.609 1.00 0.00 C
|
| 162 |
+
ATOM 161 CE2 TYR A 21 6.239 24.238 45.630 1.00 0.00 C
|
| 163 |
+
ATOM 162 OH TYR A 21 4.935 24.440 47.619 1.00 0.00 O
|
| 164 |
+
ATOM 163 CZ TYR A 21 6.126 24.627 46.952 1.00 0.00 C
|
| 165 |
+
ATOM 164 N SER A 22 11.690 26.794 42.506 1.00 0.00 N
|
| 166 |
+
ATOM 165 CA SER A 22 13.039 26.729 41.953 1.00 0.00 C
|
| 167 |
+
ATOM 166 C SER A 22 13.795 28.032 42.185 1.00 0.00 C
|
| 168 |
+
ATOM 167 CB SER A 22 12.991 26.418 40.456 1.00 0.00 C
|
| 169 |
+
ATOM 168 O SER A 22 15.022 28.074 42.069 1.00 0.00 O
|
| 170 |
+
ATOM 169 OG SER A 22 12.230 27.394 39.764 1.00 0.00 O
|
| 171 |
+
ATOM 170 N SER A 23 13.196 29.122 42.487 1.00 0.00 N
|
| 172 |
+
ATOM 171 CA SER A 23 13.815 30.404 42.807 1.00 0.00 C
|
| 173 |
+
ATOM 172 C SER A 23 13.052 31.125 43.912 1.00 0.00 C
|
| 174 |
+
ATOM 173 CB SER A 23 13.886 31.291 41.562 1.00 0.00 C
|
| 175 |
+
ATOM 174 O SER A 23 12.805 32.329 43.819 1.00 0.00 O
|
| 176 |
+
ATOM 175 OG SER A 23 14.676 30.683 40.556 1.00 0.00 O
|
| 177 |
+
ATOM 176 N TYR A 24 12.669 30.324 44.932 1.00 0.00 N
|
| 178 |
+
ATOM 177 CA TYR A 24 11.865 30.825 46.041 1.00 0.00 C
|
| 179 |
+
ATOM 178 C TYR A 24 12.741 31.152 47.244 1.00 0.00 C
|
| 180 |
+
ATOM 179 CB TYR A 24 10.797 29.801 46.436 1.00 0.00 C
|
| 181 |
+
ATOM 180 O TYR A 24 13.502 30.304 47.715 1.00 0.00 O
|
| 182 |
+
ATOM 181 CG TYR A 24 9.849 30.293 47.502 1.00 0.00 C
|
| 183 |
+
ATOM 182 CD1 TYR A 24 10.204 30.257 48.849 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD2 TYR A 24 8.597 30.797 47.166 1.00 0.00 C
|
| 185 |
+
ATOM 184 CE1 TYR A 24 9.334 30.708 49.835 1.00 0.00 C
|
| 186 |
+
ATOM 185 CE2 TYR A 24 7.718 31.250 48.144 1.00 0.00 C
|
| 187 |
+
ATOM 186 OH TYR A 24 7.228 31.650 50.446 1.00 0.00 O
|
| 188 |
+
ATOM 187 CZ TYR A 24 8.095 31.202 49.474 1.00 0.00 C
|
| 189 |
+
ATOM 188 N GLY A 25 12.622 32.387 47.715 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA GLY A 25 13.388 32.835 48.868 1.00 0.00 C
|
| 191 |
+
ATOM 190 C GLY A 25 14.888 32.751 48.658 1.00 0.00 C
|
| 192 |
+
ATOM 191 O GLY A 25 15.373 32.920 47.537 1.00 0.00 O
|
| 193 |
+
ATOM 192 N CYS A 26 15.563 32.525 49.681 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA CYS A 26 17.020 32.565 49.691 1.00 0.00 C
|
| 195 |
+
ATOM 194 C CYS A 26 17.606 31.170 49.506 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB CYS A 26 17.531 33.174 50.996 1.00 0.00 C
|
| 197 |
+
ATOM 196 O CYS A 26 18.761 31.026 49.100 1.00 0.00 O
|
| 198 |
+
ATOM 197 SG CYS A 26 17.210 34.944 51.149 1.00 0.00 S
|
| 199 |
+
ATOM 198 N TYR A 27 16.764 30.131 49.692 1.00 0.00 N
|
| 200 |
+
ATOM 199 CA TYR A 27 17.368 28.806 49.767 1.00 0.00 C
|
| 201 |
+
ATOM 200 C TYR A 27 16.769 27.873 48.721 1.00 0.00 C
|
| 202 |
+
ATOM 201 CB TYR A 27 17.184 28.209 51.166 1.00 0.00 C
|
| 203 |
+
ATOM 202 O TYR A 27 17.384 26.871 48.349 1.00 0.00 O
|
| 204 |
+
ATOM 203 CG TYR A 27 18.192 28.704 52.175 1.00 0.00 C
|
| 205 |
+
ATOM 204 CD1 TYR A 27 19.462 28.136 52.256 1.00 0.00 C
|
| 206 |
+
ATOM 205 CD2 TYR A 27 17.877 29.738 53.048 1.00 0.00 C
|
| 207 |
+
ATOM 206 CE1 TYR A 27 20.394 28.588 53.185 1.00 0.00 C
|
| 208 |
+
ATOM 207 CE2 TYR A 27 18.801 30.198 53.981 1.00 0.00 C
|
| 209 |
+
ATOM 208 OH TYR A 27 20.973 30.069 54.964 1.00 0.00 O
|
| 210 |
+
ATOM 209 CZ TYR A 27 20.054 29.618 54.042 1.00 0.00 C
|
| 211 |
+
ATOM 210 N CYS A 28 15.557 28.121 48.263 1.00 0.00 N
|
| 212 |
+
ATOM 211 CA CYS A 28 14.998 27.223 47.258 1.00 0.00 C
|
| 213 |
+
ATOM 212 C CYS A 28 15.631 27.467 45.894 1.00 0.00 C
|
| 214 |
+
ATOM 213 CB CYS A 28 13.483 27.399 47.166 1.00 0.00 C
|
| 215 |
+
ATOM 214 O CYS A 28 15.590 28.585 45.376 1.00 0.00 O
|
| 216 |
+
ATOM 215 SG CYS A 28 12.622 27.140 48.733 1.00 0.00 S
|
| 217 |
+
ATOM 216 N GLY A 29 16.246 26.383 45.259 1.00 0.00 N
|
| 218 |
+
ATOM 217 CA GLY A 29 16.916 26.513 43.976 1.00 0.00 C
|
| 219 |
+
ATOM 218 C GLY A 29 18.428 26.520 44.091 1.00 0.00 C
|
| 220 |
+
ATOM 219 O GLY A 29 18.995 25.815 44.928 1.00 0.00 O
|
| 221 |
+
ATOM 220 N TRP A 30 19.179 27.098 43.108 1.00 0.00 N
|
| 222 |
+
ATOM 221 CA TRP A 30 20.629 27.005 42.978 1.00 0.00 C
|
| 223 |
+
ATOM 222 C TRP A 30 21.326 27.892 44.004 1.00 0.00 C
|
| 224 |
+
ATOM 223 CB TRP A 30 21.069 27.394 41.564 1.00 0.00 C
|
| 225 |
+
ATOM 224 O TRP A 30 22.522 27.735 44.260 1.00 0.00 O
|
| 226 |
+
ATOM 225 CG TRP A 30 20.629 26.432 40.503 1.00 0.00 C
|
| 227 |
+
ATOM 226 CD1 TRP A 30 19.606 26.597 39.612 1.00 0.00 C
|
| 228 |
+
ATOM 227 CD2 TRP A 30 21.200 25.149 40.224 1.00 0.00 C
|
| 229 |
+
ATOM 228 CE2 TRP A 30 20.471 24.591 39.150 1.00 0.00 C
|
| 230 |
+
ATOM 229 CE3 TRP A 30 22.257 24.416 40.779 1.00 0.00 C
|
| 231 |
+
ATOM 230 NE1 TRP A 30 19.505 25.495 38.795 1.00 0.00 N
|
| 232 |
+
ATOM 231 CH2 TRP A 30 21.807 22.638 39.181 1.00 0.00 C
|
| 233 |
+
ATOM 232 CZ2 TRP A 30 20.768 23.334 38.620 1.00 0.00 C
|
| 234 |
+
ATOM 233 CZ3 TRP A 30 22.550 23.165 40.250 1.00 0.00 C
|
| 235 |
+
ATOM 234 N GLY A 31 20.533 28.599 44.713 1.00 0.00 N
|
| 236 |
+
ATOM 235 CA GLY A 31 21.120 29.447 45.738 1.00 0.00 C
|
| 237 |
+
ATOM 236 C GLY A 31 21.128 28.805 47.112 1.00 0.00 C
|
| 238 |
+
ATOM 237 O GLY A 31 21.114 27.578 47.229 1.00 0.00 O
|
| 239 |
+
ATOM 238 N GLY A 32 21.395 29.551 48.236 1.00 0.00 N
|
| 240 |
+
ATOM 239 CA GLY A 32 21.305 29.132 49.625 1.00 0.00 C
|
| 241 |
+
ATOM 240 C GLY A 32 22.209 29.926 50.549 1.00 0.00 C
|
| 242 |
+
ATOM 241 O GLY A 32 23.295 29.466 50.911 1.00 0.00 O
|
| 243 |
+
ATOM 242 N LYS A 33 22.037 31.062 50.634 1.00 0.00 N
|
| 244 |
+
ATOM 243 CA LYS A 33 22.656 31.913 51.645 1.00 0.00 C
|
| 245 |
+
ATOM 244 C LYS A 33 21.628 32.842 52.285 1.00 0.00 C
|
| 246 |
+
ATOM 245 CB LYS A 33 23.795 32.731 51.035 1.00 0.00 C
|
| 247 |
+
ATOM 246 O LYS A 33 20.487 32.926 51.825 1.00 0.00 O
|
| 248 |
+
ATOM 247 CG LYS A 33 23.348 33.704 49.954 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD LYS A 33 24.524 34.485 49.384 1.00 0.00 C
|
| 250 |
+
ATOM 249 CE LYS A 33 24.077 35.463 48.306 1.00 0.00 C
|
| 251 |
+
ATOM 250 NZ LYS A 33 25.223 36.254 47.765 1.00 0.00 N
|
| 252 |
+
ATOM 251 N GLY A 34 21.936 33.314 53.463 1.00 0.00 N
|
| 253 |
+
ATOM 252 CA GLY A 34 21.129 34.307 54.153 1.00 0.00 C
|
| 254 |
+
ATOM 253 C GLY A 34 20.115 33.697 55.102 1.00 0.00 C
|
| 255 |
+
ATOM 254 O GLY A 34 20.215 32.520 55.454 1.00 0.00 O
|
| 256 |
+
ATOM 255 N THR A 35 19.195 34.557 55.584 1.00 0.00 N
|
| 257 |
+
ATOM 256 CA THR A 35 18.106 34.151 56.465 1.00 0.00 C
|
| 258 |
+
ATOM 257 C THR A 35 16.875 33.749 55.657 1.00 0.00 C
|
| 259 |
+
ATOM 258 CB THR A 35 17.732 35.275 57.449 1.00 0.00 C
|
| 260 |
+
ATOM 259 O THR A 35 16.446 34.485 54.766 1.00 0.00 O
|
| 261 |
+
ATOM 260 CG2 THR A 35 16.649 34.820 58.421 1.00 0.00 C
|
| 262 |
+
ATOM 261 OG1 THR A 35 18.896 35.657 58.193 1.00 0.00 O
|
| 263 |
+
ATOM 262 N PRO A 36 16.407 32.526 55.863 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA PRO A 36 15.184 32.159 55.144 1.00 0.00 C
|
| 265 |
+
ATOM 264 C PRO A 36 14.092 33.221 55.258 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB PRO A 36 14.753 30.857 55.824 1.00 0.00 C
|
| 267 |
+
ATOM 266 O PRO A 36 13.934 33.839 56.313 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG PRO A 36 16.015 30.277 56.374 1.00 0.00 C
|
| 269 |
+
ATOM 268 CD PRO A 36 16.901 31.402 56.824 1.00 0.00 C
|
| 270 |
+
ATOM 269 N LYS A 37 13.303 33.414 54.221 1.00 0.00 N
|
| 271 |
+
ATOM 270 CA LYS A 37 12.331 34.501 54.136 1.00 0.00 C
|
| 272 |
+
ATOM 271 C LYS A 37 10.994 34.092 54.747 1.00 0.00 C
|
| 273 |
+
ATOM 272 CB LYS A 37 12.134 34.932 52.682 1.00 0.00 C
|
| 274 |
+
ATOM 273 O LYS A 37 10.184 34.948 55.110 1.00 0.00 O
|
| 275 |
+
ATOM 274 CG LYS A 37 13.372 35.543 52.044 1.00 0.00 C
|
| 276 |
+
ATOM 275 CD LYS A 37 13.800 36.817 52.760 1.00 0.00 C
|
| 277 |
+
ATOM 276 CE LYS A 37 15.086 37.384 52.174 1.00 0.00 C
|
| 278 |
+
ATOM 277 NZ LYS A 37 15.616 38.515 52.992 1.00 0.00 N
|
| 279 |
+
ATOM 278 N ASP A 38 10.668 32.856 54.810 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA ASP A 38 9.486 32.292 55.453 1.00 0.00 C
|
| 281 |
+
ATOM 280 C ASP A 38 9.656 30.794 55.700 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB ASP A 38 8.239 32.546 54.603 1.00 0.00 C
|
| 283 |
+
ATOM 282 O ASP A 38 10.735 30.242 55.473 1.00 0.00 O
|
| 284 |
+
ATOM 283 CG ASP A 38 8.264 31.804 53.279 1.00 0.00 C
|
| 285 |
+
ATOM 284 OD1 ASP A 38 9.201 31.013 53.040 1.00 0.00 O
|
| 286 |
+
ATOM 285 OD2 ASP A 38 7.338 32.015 52.465 1.00 0.00 O
|
| 287 |
+
ATOM 286 N ALA A 39 8.608 30.161 56.184 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA ALA A 39 8.675 28.755 56.574 1.00 0.00 C
|
| 289 |
+
ATOM 288 C ALA A 39 8.948 27.863 55.366 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB ALA A 39 7.379 28.332 57.261 1.00 0.00 C
|
| 291 |
+
ATOM 290 O ALA A 39 9.656 26.859 55.475 1.00 0.00 O
|
| 292 |
+
ATOM 291 N THR A 40 8.439 28.237 54.179 1.00 0.00 N
|
| 293 |
+
ATOM 292 CA THR A 40 8.687 27.498 52.947 1.00 0.00 C
|
| 294 |
+
ATOM 293 C THR A 40 10.162 27.571 52.560 1.00 0.00 C
|
| 295 |
+
ATOM 294 CB THR A 40 7.823 28.033 51.790 1.00 0.00 C
|
| 296 |
+
ATOM 295 O THR A 40 10.760 26.562 52.180 1.00 0.00 O
|
| 297 |
+
ATOM 296 CG2 THR A 40 8.117 27.286 50.494 1.00 0.00 C
|
| 298 |
+
ATOM 297 OG1 THR A 40 6.438 27.868 52.120 1.00 0.00 O
|
| 299 |
+
ATOM 298 N ASP A 41 10.732 28.808 52.682 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA ASP A 41 12.154 28.994 52.409 1.00 0.00 C
|
| 301 |
+
ATOM 300 C ASP A 41 13.010 28.206 53.399 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB ASP A 41 12.522 30.478 52.460 1.00 0.00 C
|
| 303 |
+
ATOM 302 O ASP A 41 14.068 27.688 53.037 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG ASP A 41 13.868 30.778 51.827 1.00 0.00 C
|
| 305 |
+
ATOM 304 OD1 ASP A 41 14.322 29.999 50.961 1.00 0.00 O
|
| 306 |
+
ATOM 305 OD2 ASP A 41 14.484 31.801 52.199 1.00 0.00 O
|
| 307 |
+
ATOM 306 N ARG A 42 12.530 28.094 54.656 1.00 0.00 N
|
| 308 |
+
ATOM 307 CA ARG A 42 13.251 27.336 55.674 1.00 0.00 C
|
| 309 |
+
ATOM 308 C ARG A 42 13.265 25.848 55.341 1.00 0.00 C
|
| 310 |
+
ATOM 309 CB ARG A 42 12.628 27.558 57.053 1.00 0.00 C
|
| 311 |
+
ATOM 310 O ARG A 42 14.226 25.144 55.656 1.00 0.00 O
|
| 312 |
+
ATOM 311 CG ARG A 42 13.398 26.904 58.190 1.00 0.00 C
|
| 313 |
+
ATOM 312 CD ARG A 42 12.907 27.380 59.550 1.00 0.00 C
|
| 314 |
+
ATOM 313 NE ARG A 42 13.261 28.775 59.794 1.00 0.00 N
|
| 315 |
+
ATOM 314 NH1 ARG A 42 15.447 28.331 60.394 1.00 0.00 N
|
| 316 |
+
ATOM 315 NH2 ARG A 42 14.673 30.488 60.380 1.00 0.00 N
|
| 317 |
+
ATOM 316 CZ ARG A 42 14.460 29.195 60.189 1.00 0.00 C
|
| 318 |
+
ATOM 317 N CYS A 43 12.155 25.359 54.719 1.00 0.00 N
|
| 319 |
+
ATOM 318 CA CYS A 43 12.144 23.976 54.253 1.00 0.00 C
|
| 320 |
+
ATOM 319 C CYS A 43 13.293 23.717 53.287 1.00 0.00 C
|
| 321 |
+
ATOM 320 CB CYS A 43 10.813 23.649 53.578 1.00 0.00 C
|
| 322 |
+
ATOM 321 O CYS A 43 13.934 22.666 53.346 1.00 0.00 O
|
| 323 |
+
ATOM 322 SG CYS A 43 9.393 23.724 54.691 1.00 0.00 S
|
| 324 |
+
ATOM 323 N CYS A 44 13.583 24.688 52.460 1.00 0.00 N
|
| 325 |
+
ATOM 324 CA CYS A 44 14.648 24.552 51.474 1.00 0.00 C
|
| 326 |
+
ATOM 325 C CYS A 44 16.017 24.580 52.142 1.00 0.00 C
|
| 327 |
+
ATOM 326 CB CYS A 44 14.557 25.664 50.429 1.00 0.00 C
|
| 328 |
+
ATOM 327 O CYS A 44 16.940 23.888 51.706 1.00 0.00 O
|
| 329 |
+
ATOM 328 SG CYS A 44 13.097 25.554 49.373 1.00 0.00 S
|
| 330 |
+
ATOM 329 N PHE A 45 16.153 25.428 53.170 1.00 0.00 N
|
| 331 |
+
ATOM 330 CA PHE A 45 17.378 25.431 53.961 1.00 0.00 C
|
| 332 |
+
ATOM 331 C PHE A 45 17.651 24.048 54.540 1.00 0.00 C
|
| 333 |
+
ATOM 332 CB PHE A 45 17.290 26.464 55.088 1.00 0.00 C
|
| 334 |
+
ATOM 333 O PHE A 45 18.756 23.519 54.406 1.00 0.00 O
|
| 335 |
+
ATOM 334 CG PHE A 45 18.406 26.365 56.092 1.00 0.00 C
|
| 336 |
+
ATOM 335 CD1 PHE A 45 19.678 26.832 55.786 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD2 PHE A 45 18.183 25.805 57.344 1.00 0.00 C
|
| 338 |
+
ATOM 337 CE1 PHE A 45 20.714 26.741 56.713 1.00 0.00 C
|
| 339 |
+
ATOM 338 CE2 PHE A 45 19.213 25.711 58.275 1.00 0.00 C
|
| 340 |
+
ATOM 339 CZ PHE A 45 20.478 26.179 57.957 1.00 0.00 C
|
| 341 |
+
ATOM 340 N VAL A 46 16.634 23.455 55.168 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA VAL A 46 16.775 22.139 55.783 1.00 0.00 C
|
| 343 |
+
ATOM 342 C VAL A 46 17.075 21.097 54.707 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB VAL A 46 15.508 21.741 56.571 1.00 0.00 C
|
| 345 |
+
ATOM 344 O VAL A 46 17.903 20.205 54.912 1.00 0.00 O
|
| 346 |
+
ATOM 345 CG1 VAL A 46 15.594 20.289 57.037 1.00 0.00 C
|
| 347 |
+
ATOM 346 CG2 VAL A 46 15.306 22.677 57.762 1.00 0.00 C
|
| 348 |
+
ATOM 347 N HIS A 47 16.464 21.233 53.538 1.00 0.00 N
|
| 349 |
+
ATOM 348 CA HIS A 47 16.683 20.316 52.425 1.00 0.00 C
|
| 350 |
+
ATOM 349 C HIS A 47 18.114 20.413 51.905 1.00 0.00 C
|
| 351 |
+
ATOM 350 CB HIS A 47 15.694 20.602 51.293 1.00 0.00 C
|
| 352 |
+
ATOM 351 O HIS A 47 18.735 19.394 51.592 1.00 0.00 O
|
| 353 |
+
ATOM 352 CG HIS A 47 15.875 19.718 50.100 1.00 0.00 C
|
| 354 |
+
ATOM 353 CD2 HIS A 47 15.613 18.402 49.921 1.00 0.00 C
|
| 355 |
+
ATOM 354 ND1 HIS A 47 16.390 20.176 48.906 1.00 0.00 N
|
| 356 |
+
ATOM 355 CE1 HIS A 47 16.433 19.176 48.041 1.00 0.00 C
|
| 357 |
+
ATOM 356 NE2 HIS A 47 15.968 18.089 48.632 1.00 0.00 N
|
| 358 |
+
ATOM 357 N ASP A 48 18.659 21.669 51.764 1.00 0.00 N
|
| 359 |
+
ATOM 358 CA ASP A 48 20.028 21.879 51.307 1.00 0.00 C
|
| 360 |
+
ATOM 359 C ASP A 48 21.033 21.284 52.291 1.00 0.00 C
|
| 361 |
+
ATOM 360 CB ASP A 48 20.307 23.370 51.108 1.00 0.00 C
|
| 362 |
+
ATOM 361 O ASP A 48 22.054 20.725 51.883 1.00 0.00 O
|
| 363 |
+
ATOM 362 CG ASP A 48 19.612 23.945 49.886 1.00 0.00 C
|
| 364 |
+
ATOM 363 OD1 ASP A 48 19.076 23.168 49.068 1.00 0.00 O
|
| 365 |
+
ATOM 364 OD2 ASP A 48 19.605 25.186 49.739 1.00 0.00 O
|
| 366 |
+
ATOM 365 N CYS A 49 20.688 21.419 53.592 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA CYS A 49 21.531 20.830 54.627 1.00 0.00 C
|
| 368 |
+
ATOM 367 C CYS A 49 21.518 19.308 54.541 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB CYS A 49 21.067 21.275 56.014 1.00 0.00 C
|
| 370 |
+
ATOM 369 O CYS A 49 22.550 18.663 54.727 1.00 0.00 O
|
| 371 |
+
ATOM 370 SG CYS A 49 21.297 23.039 56.328 1.00 0.00 S
|
| 372 |
+
ATOM 371 N CYS A 50 20.391 18.797 54.294 1.00 0.00 N
|
| 373 |
+
ATOM 372 CA CYS A 50 20.274 17.353 54.118 1.00 0.00 C
|
| 374 |
+
ATOM 373 C CYS A 50 21.137 16.875 52.956 1.00 0.00 C
|
| 375 |
+
ATOM 374 CB CYS A 50 18.817 16.959 53.878 1.00 0.00 C
|
| 376 |
+
ATOM 375 O CYS A 50 21.898 15.916 53.097 1.00 0.00 O
|
| 377 |
+
ATOM 376 SG CYS A 50 18.549 15.174 53.803 1.00 0.00 S
|
| 378 |
+
ATOM 377 N TYR A 51 21.078 17.539 51.805 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA TYR A 51 21.905 17.212 50.648 1.00 0.00 C
|
| 380 |
+
ATOM 379 C TYR A 51 23.386 17.349 50.981 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB TYR A 51 21.551 18.114 49.462 1.00 0.00 C
|
| 382 |
+
ATOM 381 O TYR A 51 24.200 16.515 50.575 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG TYR A 51 20.362 17.632 48.667 1.00 0.00 C
|
| 384 |
+
ATOM 383 CD1 TYR A 51 19.559 16.596 49.137 1.00 0.00 C
|
| 385 |
+
ATOM 384 CD2 TYR A 51 20.041 18.211 47.444 1.00 0.00 C
|
| 386 |
+
ATOM 385 CE1 TYR A 51 18.463 16.148 48.407 1.00 0.00 C
|
| 387 |
+
ATOM 386 CE2 TYR A 51 18.947 17.770 46.705 1.00 0.00 C
|
| 388 |
+
ATOM 387 OH TYR A 51 17.083 16.300 46.467 1.00 0.00 O
|
| 389 |
+
ATOM 388 CZ TYR A 51 18.166 16.740 47.194 1.00 0.00 C
|
| 390 |
+
ATOM 389 N GLY A 52 23.736 18.431 51.781 1.00 0.00 N
|
| 391 |
+
ATOM 390 CA GLY A 52 25.121 18.670 52.157 1.00 0.00 C
|
| 392 |
+
ATOM 391 C GLY A 52 25.707 17.563 53.013 1.00 0.00 C
|
| 393 |
+
ATOM 392 O GLY A 52 26.924 17.375 53.047 1.00 0.00 O
|
| 394 |
+
ATOM 393 N ASN A 53 24.762 16.792 53.605 1.00 0.00 N
|
| 395 |
+
ATOM 394 CA ASN A 53 25.196 15.720 54.494 1.00 0.00 C
|
| 396 |
+
ATOM 395 C ASN A 53 25.231 14.374 53.776 1.00 0.00 C
|
| 397 |
+
ATOM 396 CB ASN A 53 24.290 15.642 55.724 1.00 0.00 C
|
| 398 |
+
ATOM 397 O ASN A 53 25.311 13.325 54.418 1.00 0.00 O
|
| 399 |
+
ATOM 398 CG ASN A 53 24.544 16.767 56.709 1.00 0.00 C
|
| 400 |
+
ATOM 399 ND2 ASN A 53 23.490 17.213 57.384 1.00 0.00 N
|
| 401 |
+
ATOM 400 OD1 ASN A 53 25.677 17.231 56.861 1.00 0.00 O
|
| 402 |
+
ATOM 401 N LEU A 54 25.231 14.462 52.497 1.00 0.00 N
|
| 403 |
+
ATOM 402 CA LEU A 54 25.340 13.258 51.680 1.00 0.00 C
|
| 404 |
+
ATOM 403 C LEU A 54 26.587 13.304 50.805 1.00 0.00 C
|
| 405 |
+
ATOM 404 CB LEU A 54 24.095 13.090 50.805 1.00 0.00 C
|
| 406 |
+
ATOM 405 O LEU A 54 26.489 13.414 49.581 1.00 0.00 O
|
| 407 |
+
ATOM 406 CG LEU A 54 22.747 13.137 51.527 1.00 0.00 C
|
| 408 |
+
ATOM 407 CD1 LEU A 54 21.604 13.007 50.526 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD2 LEU A 54 22.667 12.041 52.584 1.00 0.00 C
|
| 410 |
+
ATOM 409 N PRO A 55 27.852 13.348 51.417 1.00 0.00 N
|
| 411 |
+
ATOM 410 CA PRO A 55 29.083 13.622 50.672 1.00 0.00 C
|
| 412 |
+
ATOM 411 C PRO A 55 29.361 12.582 49.588 1.00 0.00 C
|
| 413 |
+
ATOM 412 CB PRO A 55 30.165 13.585 51.755 1.00 0.00 C
|
| 414 |
+
ATOM 413 O PRO A 55 30.025 12.883 48.595 1.00 0.00 O
|
| 415 |
+
ATOM 414 CG PRO A 55 29.588 12.741 52.844 1.00 0.00 C
|
| 416 |
+
ATOM 415 CD PRO A 55 28.104 12.964 52.885 1.00 0.00 C
|
| 417 |
+
ATOM 416 N ASP A 56 28.877 11.518 49.536 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA ASP A 56 29.190 10.472 48.568 1.00 0.00 C
|
| 419 |
+
ATOM 418 C ASP A 56 28.047 10.282 47.574 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB ASP A 56 29.490 9.152 49.283 1.00 0.00 C
|
| 421 |
+
ATOM 420 O ASP A 56 28.033 9.312 46.813 1.00 0.00 O
|
| 422 |
+
ATOM 421 CG ASP A 56 30.669 9.248 50.235 1.00 0.00 C
|
| 423 |
+
ATOM 422 OD1 ASP A 56 31.694 9.866 49.876 1.00 0.00 O
|
| 424 |
+
ATOM 423 OD2 ASP A 56 30.573 8.698 51.353 1.00 0.00 O
|
| 425 |
+
ATOM 424 N CYS A 57 27.137 11.154 47.526 1.00 0.00 N
|
| 426 |
+
ATOM 425 CA CYS A 57 25.950 11.037 46.686 1.00 0.00 C
|
| 427 |
+
ATOM 426 C CYS A 57 25.824 12.233 45.750 1.00 0.00 C
|
| 428 |
+
ATOM 427 CB CYS A 57 24.693 10.917 47.548 1.00 0.00 C
|
| 429 |
+
ATOM 428 O CYS A 57 26.438 13.275 45.982 1.00 0.00 O
|
| 430 |
+
ATOM 429 SG CYS A 57 24.739 9.539 48.714 1.00 0.00 S
|
| 431 |
+
ATOM 430 N ASN A 58 25.191 12.048 44.638 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA ASN A 58 24.835 13.114 43.709 1.00 0.00 C
|
| 433 |
+
ATOM 432 C ASN A 58 23.335 13.392 43.722 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB ASN A 58 25.297 12.769 42.292 1.00 0.00 C
|
| 435 |
+
ATOM 434 O ASN A 58 22.608 12.953 42.829 1.00 0.00 O
|
| 436 |
+
ATOM 435 CG ASN A 58 26.805 12.652 42.182 1.00 0.00 C
|
| 437 |
+
ATOM 436 ND2 ASN A 58 27.277 11.525 41.659 1.00 0.00 N
|
| 438 |
+
ATOM 437 OD1 ASN A 58 27.540 13.566 42.565 1.00 0.00 O
|
| 439 |
+
ATOM 438 N PRO A 59 22.918 14.197 44.734 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA PRO A 59 21.479 14.292 44.987 1.00 0.00 C
|
| 441 |
+
ATOM 440 C PRO A 59 20.721 14.960 43.842 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB PRO A 59 21.400 15.138 46.261 1.00 0.00 C
|
| 443 |
+
ATOM 442 O PRO A 59 19.532 14.697 43.648 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG PRO A 59 22.756 15.027 46.878 1.00 0.00 C
|
| 445 |
+
ATOM 444 CD PRO A 59 23.750 14.722 45.794 1.00 0.00 C
|
| 446 |
+
ATOM 445 N LYS A 60 21.316 15.744 43.066 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA LYS A 60 20.648 16.466 41.988 1.00 0.00 C
|
| 448 |
+
ATOM 447 C LYS A 60 20.401 15.556 40.788 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB LYS A 60 21.474 17.682 41.564 1.00 0.00 C
|
| 450 |
+
ATOM 449 O LYS A 60 19.524 15.829 39.966 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG LYS A 60 21.597 18.753 42.637 1.00 0.00 C
|
| 452 |
+
ATOM 451 CD LYS A 60 22.454 19.920 42.166 1.00 0.00 C
|
| 453 |
+
ATOM 452 CE LYS A 60 22.672 20.938 43.278 1.00 0.00 C
|
| 454 |
+
ATOM 453 NZ LYS A 60 23.614 22.019 42.860 1.00 0.00 N
|
| 455 |
+
ATOM 454 N SER A 61 21.173 14.478 40.694 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA SER A 61 21.084 13.675 39.480 1.00 0.00 C
|
| 457 |
+
ATOM 456 C SER A 61 20.814 12.210 39.805 1.00 0.00 C
|
| 458 |
+
ATOM 457 CB SER A 61 22.369 13.796 38.661 1.00 0.00 C
|
| 459 |
+
ATOM 458 O SER A 61 20.311 11.464 38.961 1.00 0.00 O
|
| 460 |
+
ATOM 459 OG SER A 61 23.489 13.364 39.415 1.00 0.00 O
|
| 461 |
+
ATOM 460 N ASP A 62 21.243 11.708 41.000 1.00 0.00 N
|
| 462 |
+
ATOM 461 CA ASP A 62 21.022 10.312 41.362 1.00 0.00 C
|
| 463 |
+
ATOM 462 C ASP A 62 19.531 9.996 41.446 1.00 0.00 C
|
| 464 |
+
ATOM 463 CB ASP A 62 21.704 9.989 42.694 1.00 0.00 C
|
| 465 |
+
ATOM 464 O ASP A 62 18.818 10.558 42.280 1.00 0.00 O
|
| 466 |
+
ATOM 465 CG ASP A 62 23.217 9.935 42.586 1.00 0.00 C
|
| 467 |
+
ATOM 466 OD1 ASP A 62 23.750 9.952 41.456 1.00 0.00 O
|
| 468 |
+
ATOM 467 OD2 ASP A 62 23.884 9.871 43.642 1.00 0.00 O
|
| 469 |
+
ATOM 468 N ARG A 63 19.113 9.045 40.538 1.00 0.00 N
|
| 470 |
+
ATOM 469 CA ARG A 63 17.710 8.645 40.492 1.00 0.00 C
|
| 471 |
+
ATOM 470 C ARG A 63 17.360 7.741 41.669 1.00 0.00 C
|
| 472 |
+
ATOM 471 CB ARG A 63 17.397 7.935 39.174 1.00 0.00 C
|
| 473 |
+
ATOM 472 O ARG A 63 18.220 7.023 42.185 1.00 0.00 O
|
| 474 |
+
ATOM 473 CG ARG A 63 17.777 8.734 37.937 1.00 0.00 C
|
| 475 |
+
ATOM 474 CD ARG A 63 16.901 9.968 37.773 1.00 0.00 C
|
| 476 |
+
ATOM 475 NE ARG A 63 15.504 9.612 37.545 1.00 0.00 N
|
| 477 |
+
ATOM 476 NH1 ARG A 63 15.711 9.425 35.252 1.00 0.00 N
|
| 478 |
+
ATOM 477 NH2 ARG A 63 13.687 9.046 36.260 1.00 0.00 N
|
| 479 |
+
ATOM 478 CZ ARG A 63 14.970 9.361 36.353 1.00 0.00 C
|
| 480 |
+
ATOM 479 N TYR A 64 16.141 7.766 42.127 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA TYR A 64 15.621 6.890 43.171 1.00 0.00 C
|
| 482 |
+
ATOM 481 C TYR A 64 14.157 6.551 42.919 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB TYR A 64 15.775 7.544 44.548 1.00 0.00 C
|
| 484 |
+
ATOM 483 O TYR A 64 13.500 7.185 42.089 1.00 0.00 O
|
| 485 |
+
ATOM 484 CG TYR A 64 15.083 8.881 44.665 1.00 0.00 C
|
| 486 |
+
ATOM 485 CD1 TYR A 64 15.782 10.069 44.463 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD2 TYR A 64 13.731 8.959 44.979 1.00 0.00 C
|
| 488 |
+
ATOM 487 CE1 TYR A 64 15.150 11.303 44.572 1.00 0.00 C
|
| 489 |
+
ATOM 488 CE2 TYR A 64 13.088 10.188 45.091 1.00 0.00 C
|
| 490 |
+
ATOM 489 OH TYR A 64 13.173 12.570 44.996 1.00 0.00 O
|
| 491 |
+
ATOM 490 CZ TYR A 64 13.805 11.352 44.885 1.00 0.00 C
|
| 492 |
+
ATOM 491 N LYS A 65 13.659 5.576 43.556 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA LYS A 65 12.277 5.126 43.424 1.00 0.00 C
|
| 494 |
+
ATOM 493 C LYS A 65 11.484 5.400 44.698 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB LYS A 65 12.228 3.634 43.088 1.00 0.00 C
|
| 496 |
+
ATOM 495 O LYS A 65 12.009 5.258 45.805 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG LYS A 65 12.821 3.285 41.731 1.00 0.00 C
|
| 498 |
+
ATOM 497 CD LYS A 65 12.722 1.792 41.445 1.00 0.00 C
|
| 499 |
+
ATOM 498 CE LYS A 65 13.396 1.429 40.129 1.00 0.00 C
|
| 500 |
+
ATOM 499 NZ LYS A 65 13.334 -0.040 39.862 1.00 0.00 N
|
| 501 |
+
ATOM 500 N TYR A 66 10.318 5.818 44.579 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA TYR A 66 9.389 5.972 45.693 1.00 0.00 C
|
| 503 |
+
ATOM 502 C TYR A 66 7.958 5.688 45.254 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB TYR A 66 9.483 7.385 46.281 1.00 0.00 C
|
| 505 |
+
ATOM 504 O TYR A 66 7.669 5.637 44.056 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG TYR A 66 8.805 8.438 45.439 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD1 TYR A 66 9.465 9.032 44.366 1.00 0.00 C
|
| 508 |
+
ATOM 507 CD2 TYR A 66 7.504 8.844 45.718 1.00 0.00 C
|
| 509 |
+
ATOM 508 CE1 TYR A 66 8.844 10.004 43.589 1.00 0.00 C
|
| 510 |
+
ATOM 509 CE2 TYR A 66 6.873 9.816 44.949 1.00 0.00 C
|
| 511 |
+
ATOM 510 OH TYR A 66 6.930 11.352 43.123 1.00 0.00 O
|
| 512 |
+
ATOM 511 CZ TYR A 66 7.549 10.389 43.888 1.00 0.00 C
|
| 513 |
+
ATOM 512 N LYS A 67 7.061 5.490 46.104 1.00 0.00 N
|
| 514 |
+
ATOM 513 CA LYS A 67 5.646 5.246 45.835 1.00 0.00 C
|
| 515 |
+
ATOM 514 C LYS A 67 4.763 5.922 46.880 1.00 0.00 C
|
| 516 |
+
ATOM 515 CB LYS A 67 5.358 3.745 45.799 1.00 0.00 C
|
| 517 |
+
ATOM 516 O LYS A 67 5.253 6.365 47.922 1.00 0.00 O
|
| 518 |
+
ATOM 517 CG LYS A 67 5.657 3.024 47.105 1.00 0.00 C
|
| 519 |
+
ATOM 518 CD LYS A 67 5.482 1.517 46.966 1.00 0.00 C
|
| 520 |
+
ATOM 519 CE LYS A 67 5.856 0.789 48.249 1.00 0.00 C
|
| 521 |
+
ATOM 520 NZ LYS A 67 5.777 -0.694 48.088 1.00 0.00 N
|
| 522 |
+
ATOM 521 N ARG A 68 3.568 6.009 46.526 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA ARG A 68 2.557 6.463 47.476 1.00 0.00 C
|
| 524 |
+
ATOM 523 C ARG A 68 1.768 5.287 48.040 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB ARG A 68 1.607 7.463 46.813 1.00 0.00 C
|
| 526 |
+
ATOM 525 O ARG A 68 1.253 4.459 47.285 1.00 0.00 O
|
| 527 |
+
ATOM 526 CG ARG A 68 2.220 8.835 46.583 1.00 0.00 C
|
| 528 |
+
ATOM 527 CD ARG A 68 1.154 9.900 46.368 1.00 0.00 C
|
| 529 |
+
ATOM 528 NE ARG A 68 1.714 11.246 46.440 1.00 0.00 N
|
| 530 |
+
ATOM 529 NH1 ARG A 68 0.984 11.657 48.594 1.00 0.00 N
|
| 531 |
+
ATOM 530 NH2 ARG A 68 2.168 13.257 47.455 1.00 0.00 N
|
| 532 |
+
ATOM 531 CZ ARG A 68 1.621 12.050 47.496 1.00 0.00 C
|
| 533 |
+
ATOM 532 N VAL A 69 1.813 5.201 49.232 1.00 0.00 N
|
| 534 |
+
ATOM 533 CA VAL A 69 1.047 4.187 49.948 1.00 0.00 C
|
| 535 |
+
ATOM 534 C VAL A 69 0.087 4.859 50.927 1.00 0.00 C
|
| 536 |
+
ATOM 535 CB VAL A 69 1.971 3.203 50.700 1.00 0.00 C
|
| 537 |
+
ATOM 536 O VAL A 69 0.518 5.515 51.878 1.00 0.00 O
|
| 538 |
+
ATOM 537 CG1 VAL A 69 1.153 2.112 51.388 1.00 0.00 C
|
| 539 |
+
ATOM 538 CG2 VAL A 69 2.987 2.587 49.739 1.00 0.00 C
|
| 540 |
+
ATOM 539 N ASN A 70 -1.221 4.757 50.634 1.00 0.00 N
|
| 541 |
+
ATOM 540 CA ASN A 70 -2.242 5.395 51.457 1.00 0.00 C
|
| 542 |
+
ATOM 541 C ASN A 70 -1.977 6.889 51.623 1.00 0.00 C
|
| 543 |
+
ATOM 542 CB ASN A 70 -2.330 4.716 52.825 1.00 0.00 C
|
| 544 |
+
ATOM 543 O ASN A 70 -2.056 7.418 52.732 1.00 0.00 O
|
| 545 |
+
ATOM 544 CG ASN A 70 -2.756 3.264 52.731 1.00 0.00 C
|
| 546 |
+
ATOM 545 ND2 ASN A 70 -2.225 2.433 53.620 1.00 0.00 N
|
| 547 |
+
ATOM 546 OD1 ASN A 70 -3.553 2.894 51.867 1.00 0.00 O
|
| 548 |
+
ATOM 547 N GLY A 71 -1.574 7.585 50.681 1.00 0.00 N
|
| 549 |
+
ATOM 548 CA GLY A 71 -1.394 9.028 50.662 1.00 0.00 C
|
| 550 |
+
ATOM 549 C GLY A 71 -0.026 9.465 51.148 1.00 0.00 C
|
| 551 |
+
ATOM 550 O GLY A 71 0.350 10.629 50.996 1.00 0.00 O
|
| 552 |
+
ATOM 551 N ALA A 72 0.751 8.538 51.700 1.00 0.00 N
|
| 553 |
+
ATOM 552 CA ALA A 72 2.075 8.865 52.222 1.00 0.00 C
|
| 554 |
+
ATOM 553 C ALA A 72 3.162 8.537 51.202 1.00 0.00 C
|
| 555 |
+
ATOM 554 CB ALA A 72 2.333 8.118 53.528 1.00 0.00 C
|
| 556 |
+
ATOM 555 O ALA A 72 3.043 7.569 50.448 1.00 0.00 O
|
| 557 |
+
ATOM 556 N ILE A 73 4.198 9.314 51.135 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA ILE A 73 5.376 9.031 50.319 1.00 0.00 C
|
| 559 |
+
ATOM 558 C ILE A 73 6.238 7.976 51.006 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB ILE A 73 6.201 10.311 50.057 1.00 0.00 C
|
| 561 |
+
ATOM 560 O ILE A 73 6.575 8.112 52.185 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG1 ILE A 73 5.362 11.340 49.290 1.00 0.00 C
|
| 563 |
+
ATOM 562 CG2 ILE A 73 7.487 9.977 49.297 1.00 0.00 C
|
| 564 |
+
ATOM 563 CD1 ILE A 73 5.995 12.722 49.216 1.00 0.00 C
|
| 565 |
+
ATOM 564 N VAL A 74 6.533 6.921 50.307 1.00 0.00 N
|
| 566 |
+
ATOM 565 CA VAL A 74 7.390 5.857 50.817 1.00 0.00 C
|
| 567 |
+
ATOM 566 C VAL A 74 8.580 5.657 49.882 1.00 0.00 C
|
| 568 |
+
ATOM 567 CB VAL A 74 6.612 4.532 50.980 1.00 0.00 C
|
| 569 |
+
ATOM 568 O VAL A 74 8.404 5.345 48.702 1.00 0.00 O
|
| 570 |
+
ATOM 569 CG1 VAL A 74 7.534 3.422 51.481 1.00 0.00 C
|
| 571 |
+
ATOM 570 CG2 VAL A 74 5.432 4.719 51.931 1.00 0.00 C
|
| 572 |
+
ATOM 571 N CYS A 75 9.788 5.847 50.404 1.00 0.00 N
|
| 573 |
+
ATOM 572 CA CYS A 75 11.027 5.611 49.671 1.00 0.00 C
|
| 574 |
+
ATOM 573 C CYS A 75 11.303 4.119 49.533 1.00 0.00 C
|
| 575 |
+
ATOM 574 CB CYS A 75 12.202 6.294 50.370 1.00 0.00 C
|
| 576 |
+
ATOM 575 O CYS A 75 11.357 3.398 50.531 1.00 0.00 O
|
| 577 |
+
ATOM 576 SG CYS A 75 12.067 8.093 50.431 1.00 0.00 S
|
| 578 |
+
ATOM 577 N GLU A 76 11.441 3.707 48.302 1.00 0.00 N
|
| 579 |
+
ATOM 578 CA GLU A 76 11.644 2.279 48.074 1.00 0.00 C
|
| 580 |
+
ATOM 579 C GLU A 76 13.098 1.884 48.318 1.00 0.00 C
|
| 581 |
+
ATOM 580 CB GLU A 76 11.228 1.898 46.651 1.00 0.00 C
|
| 582 |
+
ATOM 581 O GLU A 76 13.989 2.736 48.308 1.00 0.00 O
|
| 583 |
+
ATOM 582 CG GLU A 76 9.734 2.019 46.394 1.00 0.00 C
|
| 584 |
+
ATOM 583 CD GLU A 76 9.291 1.353 45.100 1.00 0.00 C
|
| 585 |
+
ATOM 584 OE1 GLU A 76 10.145 1.116 44.216 1.00 0.00 O
|
| 586 |
+
ATOM 585 OE2 GLU A 76 8.080 1.066 44.970 1.00 0.00 O
|
| 587 |
+
ATOM 586 N LYS A 77 13.299 0.636 48.571 1.00 0.00 N
|
| 588 |
+
ATOM 587 CA LYS A 77 14.643 0.109 48.791 1.00 0.00 C
|
| 589 |
+
ATOM 588 C LYS A 77 15.551 0.406 47.600 1.00 0.00 C
|
| 590 |
+
ATOM 589 CB LYS A 77 14.593 -1.398 49.049 1.00 0.00 C
|
| 591 |
+
ATOM 590 O LYS A 77 15.131 0.286 46.448 1.00 0.00 O
|
| 592 |
+
ATOM 591 CG LYS A 77 15.867 -1.963 49.660 1.00 0.00 C
|
| 593 |
+
ATOM 592 CD LYS A 77 15.735 -3.453 49.950 1.00 0.00 C
|
| 594 |
+
ATOM 593 CE LYS A 77 17.034 -4.037 50.485 1.00 0.00 C
|
| 595 |
+
ATOM 594 NZ LYS A 77 16.906 -5.495 50.782 1.00 0.00 N
|
| 596 |
+
ATOM 595 N GLY A 78 16.724 0.827 47.864 1.00 0.00 N
|
| 597 |
+
ATOM 596 CA GLY A 78 17.773 1.155 46.913 1.00 0.00 C
|
| 598 |
+
ATOM 597 C GLY A 78 19.141 1.293 47.556 1.00 0.00 C
|
| 599 |
+
ATOM 598 O GLY A 78 19.377 0.762 48.643 1.00 0.00 O
|
| 600 |
+
ATOM 599 N THR A 79 20.080 1.767 46.766 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA THR A 79 21.393 2.020 47.350 1.00 0.00 C
|
| 602 |
+
ATOM 601 C THR A 79 21.284 2.978 48.531 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB THR A 79 22.367 2.596 46.305 1.00 0.00 C
|
| 604 |
+
ATOM 603 O THR A 79 20.238 3.594 48.745 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG2 THR A 79 22.414 1.723 45.055 1.00 0.00 C
|
| 606 |
+
ATOM 605 OG1 THR A 79 21.941 3.914 45.939 1.00 0.00 O
|
| 607 |
+
ATOM 606 N SER A 80 22.327 3.071 49.265 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA SER A 80 22.371 4.017 50.375 1.00 0.00 C
|
| 609 |
+
ATOM 608 C SER A 80 22.108 5.442 49.898 1.00 0.00 C
|
| 610 |
+
ATOM 609 CB SER A 80 23.726 3.950 51.083 1.00 0.00 C
|
| 611 |
+
ATOM 610 O SER A 80 21.321 6.170 50.506 1.00 0.00 O
|
| 612 |
+
ATOM 611 OG SER A 80 23.789 4.894 52.139 1.00 0.00 O
|
| 613 |
+
ATOM 612 N CYS A 81 22.671 5.837 48.837 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA CYS A 81 22.476 7.179 48.298 1.00 0.00 C
|
| 615 |
+
ATOM 614 C CYS A 81 21.040 7.374 47.828 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB CYS A 81 23.441 7.437 47.142 1.00 0.00 C
|
| 617 |
+
ATOM 616 O CYS A 81 20.411 8.385 48.145 1.00 0.00 O
|
| 618 |
+
ATOM 617 SG CYS A 81 25.128 7.804 47.668 1.00 0.00 S
|
| 619 |
+
ATOM 618 N GLU A 82 20.528 6.420 47.083 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA GLU A 82 19.152 6.513 46.604 1.00 0.00 C
|
| 621 |
+
ATOM 620 C GLU A 82 18.178 6.719 47.760 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB GLU A 82 18.771 5.259 45.812 1.00 0.00 C
|
| 623 |
+
ATOM 622 O GLU A 82 17.304 7.587 47.694 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG GLU A 82 19.433 5.170 44.445 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD GLU A 82 19.169 3.852 43.735 1.00 0.00 C
|
| 626 |
+
ATOM 625 OE1 GLU A 82 18.803 2.862 44.409 1.00 0.00 O
|
| 627 |
+
ATOM 626 OE2 GLU A 82 19.330 3.808 42.495 1.00 0.00 O
|
| 628 |
+
ATOM 627 N ASN A 83 18.346 5.947 48.812 1.00 0.00 N
|
| 629 |
+
ATOM 628 CA ASN A 83 17.437 6.019 49.952 1.00 0.00 C
|
| 630 |
+
ATOM 629 C ASN A 83 17.583 7.340 50.702 1.00 0.00 C
|
| 631 |
+
ATOM 630 CB ASN A 83 17.672 4.842 50.901 1.00 0.00 C
|
| 632 |
+
ATOM 631 O ASN A 83 16.586 7.955 51.084 1.00 0.00 O
|
| 633 |
+
ATOM 632 CG ASN A 83 17.153 3.530 50.345 1.00 0.00 C
|
| 634 |
+
ATOM 633 ND2 ASN A 83 17.730 2.424 50.797 1.00 0.00 N
|
| 635 |
+
ATOM 634 OD1 ASN A 83 16.240 3.512 49.514 1.00 0.00 O
|
| 636 |
+
ATOM 635 N ARG A 84 18.763 7.759 50.884 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA ARG A 84 19.004 8.967 51.665 1.00 0.00 C
|
| 638 |
+
ATOM 637 C ARG A 84 18.555 10.210 50.903 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB ARG A 84 20.484 9.085 52.033 1.00 0.00 C
|
| 640 |
+
ATOM 639 O ARG A 84 17.999 11.139 51.493 1.00 0.00 O
|
| 641 |
+
ATOM 640 CG ARG A 84 20.961 8.027 53.016 1.00 0.00 C
|
| 642 |
+
ATOM 641 CD ARG A 84 22.457 8.133 53.276 1.00 0.00 C
|
| 643 |
+
ATOM 642 NE ARG A 84 22.781 9.308 54.082 1.00 0.00 N
|
| 644 |
+
ATOM 643 NH1 ARG A 84 25.066 9.138 53.782 1.00 0.00 N
|
| 645 |
+
ATOM 644 NH2 ARG A 84 24.194 10.837 55.051 1.00 0.00 N
|
| 646 |
+
ATOM 645 CZ ARG A 84 24.013 9.759 54.303 1.00 0.00 C
|
| 647 |
+
ATOM 646 N ILE A 85 18.788 10.205 49.569 1.00 0.00 N
|
| 648 |
+
ATOM 647 CA ILE A 85 18.319 11.317 48.748 1.00 0.00 C
|
| 649 |
+
ATOM 648 C ILE A 85 16.791 11.354 48.754 1.00 0.00 C
|
| 650 |
+
ATOM 649 CB ILE A 85 18.846 11.210 47.299 1.00 0.00 C
|
| 651 |
+
ATOM 650 O ILE A 85 16.191 12.419 48.912 1.00 0.00 O
|
| 652 |
+
ATOM 651 CG1 ILE A 85 20.374 11.336 47.276 1.00 0.00 C
|
| 653 |
+
ATOM 652 CG2 ILE A 85 18.195 12.273 46.409 1.00 0.00 C
|
| 654 |
+
ATOM 653 CD1 ILE A 85 21.007 10.936 45.951 1.00 0.00 C
|
| 655 |
+
ATOM 654 N CYS A 86 16.174 10.153 48.573 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA CYS A 86 14.720 10.057 48.632 1.00 0.00 C
|
| 657 |
+
ATOM 656 C CYS A 86 14.190 10.616 49.946 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB CYS A 86 14.272 8.606 48.465 1.00 0.00 C
|
| 659 |
+
ATOM 658 O CYS A 86 13.224 11.380 49.957 1.00 0.00 O
|
| 660 |
+
ATOM 659 SG CYS A 86 12.478 8.393 48.468 1.00 0.00 S
|
| 661 |
+
ATOM 660 N GLU A 87 14.820 10.311 51.076 1.00 0.00 N
|
| 662 |
+
ATOM 661 CA GLU A 87 14.364 10.757 52.389 1.00 0.00 C
|
| 663 |
+
ATOM 662 C GLU A 87 14.488 12.272 52.531 1.00 0.00 C
|
| 664 |
+
ATOM 663 CB GLU A 87 15.155 10.058 53.498 1.00 0.00 C
|
| 665 |
+
ATOM 664 O GLU A 87 13.614 12.920 53.110 1.00 0.00 O
|
| 666 |
+
ATOM 665 CG GLU A 87 14.821 8.582 53.656 1.00 0.00 C
|
| 667 |
+
ATOM 666 CD GLU A 87 13.375 8.333 54.054 1.00 0.00 C
|
| 668 |
+
ATOM 667 OE1 GLU A 87 12.803 9.152 54.808 1.00 0.00 O
|
| 669 |
+
ATOM 668 OE2 GLU A 87 12.809 7.309 53.608 1.00 0.00 O
|
| 670 |
+
ATOM 669 N CYS A 88 15.560 12.852 52.023 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA CYS A 88 15.709 14.303 52.038 1.00 0.00 C
|
| 672 |
+
ATOM 671 C CYS A 88 14.595 14.974 51.243 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB CYS A 88 17.069 14.708 51.470 1.00 0.00 C
|
| 674 |
+
ATOM 673 O CYS A 88 14.002 15.952 51.701 1.00 0.00 O
|
| 675 |
+
ATOM 674 SG CYS A 88 18.458 14.314 52.554 1.00 0.00 S
|
| 676 |
+
ATOM 675 N ASP A 89 14.334 14.464 50.076 1.00 0.00 N
|
| 677 |
+
ATOM 676 CA ASP A 89 13.328 15.027 49.179 1.00 0.00 C
|
| 678 |
+
ATOM 677 C ASP A 89 11.922 14.847 49.747 1.00 0.00 C
|
| 679 |
+
ATOM 678 CB ASP A 89 13.423 14.382 47.794 1.00 0.00 C
|
| 680 |
+
ATOM 679 O ASP A 89 11.096 15.759 49.673 1.00 0.00 O
|
| 681 |
+
ATOM 680 CG ASP A 89 14.629 14.856 47.001 1.00 0.00 C
|
| 682 |
+
ATOM 681 OD1 ASP A 89 15.328 15.787 47.453 1.00 0.00 O
|
| 683 |
+
ATOM 682 OD2 ASP A 89 14.878 14.295 45.911 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LYS A 90 11.692 13.698 50.271 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LYS A 90 10.419 13.421 50.931 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LYS A 90 10.155 14.417 52.057 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LYS A 90 10.397 11.993 51.479 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LYS A 90 9.066 14.987 52.147 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LYS A 90 9.196 11.687 52.361 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD LYS A 90 9.237 10.255 52.882 1.00 0.00 C
|
| 691 |
+
ATOM 690 CE LYS A 90 8.116 9.991 53.880 1.00 0.00 C
|
| 692 |
+
ATOM 691 NZ LYS A 90 8.219 8.627 54.479 1.00 0.00 N
|
| 693 |
+
ATOM 692 N ALA A 91 11.135 14.631 52.900 1.00 0.00 N
|
| 694 |
+
ATOM 693 CA ALA A 91 10.997 15.565 54.014 1.00 0.00 C
|
| 695 |
+
ATOM 694 C ALA A 91 10.706 16.976 53.514 1.00 0.00 C
|
| 696 |
+
ATOM 695 CB ALA A 91 12.259 15.558 54.873 1.00 0.00 C
|
| 697 |
+
ATOM 696 O ALA A 91 9.871 17.684 54.082 1.00 0.00 O
|
| 698 |
+
ATOM 697 N ALA A 92 11.364 17.352 52.456 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA ALA A 92 11.161 18.689 51.905 1.00 0.00 C
|
| 700 |
+
ATOM 699 C ALA A 92 9.764 18.831 51.309 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB ALA A 92 12.221 18.995 50.849 1.00 0.00 C
|
| 702 |
+
ATOM 701 O ALA A 92 9.094 19.845 51.516 1.00 0.00 O
|
| 703 |
+
ATOM 702 N ALA A 93 9.290 17.838 50.516 1.00 0.00 N
|
| 704 |
+
ATOM 703 CA ALA A 93 7.967 17.880 49.899 1.00 0.00 C
|
| 705 |
+
ATOM 704 C ALA A 93 6.871 17.958 50.959 1.00 0.00 C
|
| 706 |
+
ATOM 705 CB ALA A 93 7.756 16.659 49.009 1.00 0.00 C
|
| 707 |
+
ATOM 706 O ALA A 93 5.907 18.712 50.809 1.00 0.00 O
|
| 708 |
+
ATOM 707 N ILE A 94 6.991 17.204 52.074 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA ILE A 94 6.033 17.223 53.174 1.00 0.00 C
|
| 710 |
+
ATOM 709 C ILE A 94 6.064 18.585 53.862 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB ILE A 94 6.323 16.099 54.195 1.00 0.00 C
|
| 712 |
+
ATOM 711 O ILE A 94 5.016 19.149 54.184 1.00 0.00 O
|
| 713 |
+
ATOM 712 CG1 ILE A 94 6.039 14.727 53.574 1.00 0.00 C
|
| 714 |
+
ATOM 713 CG2 ILE A 94 5.502 16.304 55.471 1.00 0.00 C
|
| 715 |
+
ATOM 714 CD1 ILE A 94 6.522 13.554 54.417 1.00 0.00 C
|
| 716 |
+
ATOM 715 N CYS A 95 7.283 19.118 54.018 1.00 0.00 N
|
| 717 |
+
ATOM 716 CA CYS A 95 7.439 20.439 54.617 1.00 0.00 C
|
| 718 |
+
ATOM 717 C CYS A 95 6.738 21.503 53.781 1.00 0.00 C
|
| 719 |
+
ATOM 718 CB CYS A 95 8.919 20.788 54.767 1.00 0.00 C
|
| 720 |
+
ATOM 719 O CYS A 95 6.052 22.371 54.322 1.00 0.00 O
|
| 721 |
+
ATOM 720 SG CYS A 95 9.214 22.360 55.606 1.00 0.00 S
|
| 722 |
+
ATOM 721 N PHE A 96 6.881 21.443 52.453 1.00 0.00 N
|
| 723 |
+
ATOM 722 CA PHE A 96 6.209 22.384 51.564 1.00 0.00 C
|
| 724 |
+
ATOM 723 C PHE A 96 4.696 22.297 51.728 1.00 0.00 C
|
| 725 |
+
ATOM 724 CB PHE A 96 6.596 22.118 50.106 1.00 0.00 C
|
| 726 |
+
ATOM 725 O PHE A 96 4.014 23.321 51.791 1.00 0.00 O
|
| 727 |
+
ATOM 726 CG PHE A 96 8.005 22.523 49.768 1.00 0.00 C
|
| 728 |
+
ATOM 727 CD1 PHE A 96 8.632 23.552 50.461 1.00 0.00 C
|
| 729 |
+
ATOM 728 CD2 PHE A 96 8.702 21.877 48.756 1.00 0.00 C
|
| 730 |
+
ATOM 729 CE1 PHE A 96 9.936 23.930 50.151 1.00 0.00 C
|
| 731 |
+
ATOM 730 CE2 PHE A 96 10.006 22.249 48.440 1.00 0.00 C
|
| 732 |
+
ATOM 731 CZ PHE A 96 10.620 23.277 49.137 1.00 0.00 C
|
| 733 |
+
ATOM 732 N ARG A 97 4.182 21.104 51.820 1.00 0.00 N
|
| 734 |
+
ATOM 733 CA ARG A 97 2.746 20.920 52.010 1.00 0.00 C
|
| 735 |
+
ATOM 734 C ARG A 97 2.286 21.534 53.328 1.00 0.00 C
|
| 736 |
+
ATOM 735 CB ARG A 97 2.385 19.434 51.969 1.00 0.00 C
|
| 737 |
+
ATOM 736 O ARG A 97 1.246 22.194 53.381 1.00 0.00 O
|
| 738 |
+
ATOM 737 CG ARG A 97 0.920 19.148 52.259 1.00 0.00 C
|
| 739 |
+
ATOM 738 CD ARG A 97 0.644 17.653 52.345 1.00 0.00 C
|
| 740 |
+
ATOM 739 NE ARG A 97 1.110 17.092 53.610 1.00 0.00 N
|
| 741 |
+
ATOM 740 NH1 ARG A 97 0.500 14.921 53.108 1.00 0.00 N
|
| 742 |
+
ATOM 741 NH2 ARG A 97 1.486 15.403 55.121 1.00 0.00 N
|
| 743 |
+
ATOM 742 CZ ARG A 97 1.031 15.806 53.944 1.00 0.00 C
|
| 744 |
+
ATOM 743 N GLN A 98 3.086 21.362 54.372 1.00 0.00 N
|
| 745 |
+
ATOM 744 CA GLN A 98 2.738 21.837 55.707 1.00 0.00 C
|
| 746 |
+
ATOM 745 C GLN A 98 2.793 23.361 55.780 1.00 0.00 C
|
| 747 |
+
ATOM 746 CB GLN A 98 3.673 21.228 56.754 1.00 0.00 C
|
| 748 |
+
ATOM 747 O GLN A 98 2.212 23.965 56.684 1.00 0.00 O
|
| 749 |
+
ATOM 748 CG GLN A 98 3.452 19.740 56.983 1.00 0.00 C
|
| 750 |
+
ATOM 749 CD GLN A 98 4.504 19.123 57.886 1.00 0.00 C
|
| 751 |
+
ATOM 750 NE2 GLN A 98 4.193 17.959 58.448 1.00 0.00 N
|
| 752 |
+
ATOM 751 OE1 GLN A 98 5.585 19.687 58.078 1.00 0.00 O
|
| 753 |
+
ATOM 752 N ASN A 99 3.438 23.955 54.815 1.00 0.00 N
|
| 754 |
+
ATOM 753 CA ASN A 99 3.594 25.404 54.871 1.00 0.00 C
|
| 755 |
+
ATOM 754 C ASN A 99 2.975 26.082 53.652 1.00 0.00 C
|
| 756 |
+
ATOM 755 CB ASN A 99 5.072 25.781 54.994 1.00 0.00 C
|
| 757 |
+
ATOM 756 O ASN A 99 3.343 27.206 53.307 1.00 0.00 O
|
| 758 |
+
ATOM 757 CG ASN A 99 5.654 25.422 56.347 1.00 0.00 C
|
| 759 |
+
ATOM 758 ND2 ASN A 99 6.504 24.402 56.376 1.00 0.00 N
|
| 760 |
+
ATOM 759 OD1 ASN A 99 5.343 26.056 57.359 1.00 0.00 O
|
| 761 |
+
ATOM 760 N LEU A 100 2.001 25.394 53.071 1.00 0.00 N
|
| 762 |
+
ATOM 761 CA LEU A 100 1.295 25.969 51.931 1.00 0.00 C
|
| 763 |
+
ATOM 762 C LEU A 100 0.667 27.309 52.300 1.00 0.00 C
|
| 764 |
+
ATOM 763 CB LEU A 100 0.216 25.007 51.429 1.00 0.00 C
|
| 765 |
+
ATOM 764 O LEU A 100 0.636 28.232 51.483 1.00 0.00 O
|
| 766 |
+
ATOM 765 CG LEU A 100 0.692 23.856 50.541 1.00 0.00 C
|
| 767 |
+
ATOM 766 CD1 LEU A 100 -0.442 22.864 50.304 1.00 0.00 C
|
| 768 |
+
ATOM 767 CD2 LEU A 100 1.228 24.389 49.217 1.00 0.00 C
|
| 769 |
+
ATOM 768 N ASN A 101 0.260 27.453 53.560 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA ASN A 101 -0.451 28.657 53.977 1.00 0.00 C
|
| 771 |
+
ATOM 770 C ASN A 101 0.510 29.819 54.214 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB ASN A 101 -1.277 28.386 55.235 1.00 0.00 C
|
| 773 |
+
ATOM 772 O ASN A 101 0.092 30.978 54.252 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG ASN A 101 -2.428 27.432 54.984 1.00 0.00 C
|
| 775 |
+
ATOM 774 ND2 ASN A 101 -2.855 26.731 56.027 1.00 0.00 N
|
| 776 |
+
ATOM 775 OD1 ASN A 101 -2.926 27.324 53.861 1.00 0.00 O
|
| 777 |
+
ATOM 776 N THR A 102 1.814 29.460 54.369 1.00 0.00 N
|
| 778 |
+
ATOM 777 CA THR A 102 2.783 30.527 54.598 1.00 0.00 C
|
| 779 |
+
ATOM 778 C THR A 102 3.542 30.851 53.315 1.00 0.00 C
|
| 780 |
+
ATOM 779 CB THR A 102 3.782 30.146 55.706 1.00 0.00 C
|
| 781 |
+
ATOM 780 O THR A 102 4.352 31.780 53.285 1.00 0.00 O
|
| 782 |
+
ATOM 781 CG2 THR A 102 3.059 29.811 57.007 1.00 0.00 C
|
| 783 |
+
ATOM 782 OG1 THR A 102 4.540 29.005 55.287 1.00 0.00 O
|
| 784 |
+
ATOM 783 N TYR A 103 3.323 30.044 52.301 1.00 0.00 N
|
| 785 |
+
ATOM 784 CA TYR A 103 3.917 30.304 50.993 1.00 0.00 C
|
| 786 |
+
ATOM 785 C TYR A 103 3.520 31.682 50.478 1.00 0.00 C
|
| 787 |
+
ATOM 786 CB TYR A 103 3.495 29.229 49.987 1.00 0.00 C
|
| 788 |
+
ATOM 787 O TYR A 103 2.331 31.995 50.379 1.00 0.00 O
|
| 789 |
+
ATOM 788 CG TYR A 103 4.041 29.451 48.598 1.00 0.00 C
|
| 790 |
+
ATOM 789 CD1 TYR A 103 3.365 30.256 47.684 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD2 TYR A 103 5.231 28.856 48.195 1.00 0.00 C
|
| 792 |
+
ATOM 791 CE1 TYR A 103 3.862 30.461 46.401 1.00 0.00 C
|
| 793 |
+
ATOM 792 CE2 TYR A 103 5.739 29.055 46.916 1.00 0.00 C
|
| 794 |
+
ATOM 793 OH TYR A 103 5.546 30.058 44.759 1.00 0.00 O
|
| 795 |
+
ATOM 794 CZ TYR A 103 5.048 29.859 46.027 1.00 0.00 C
|
| 796 |
+
ATOM 795 N SER A 104 4.493 32.510 50.196 1.00 0.00 N
|
| 797 |
+
ATOM 796 CA SER A 104 4.258 33.882 49.756 1.00 0.00 C
|
| 798 |
+
ATOM 797 C SER A 104 4.798 34.112 48.348 1.00 0.00 C
|
| 799 |
+
ATOM 798 CB SER A 104 4.900 34.875 50.726 1.00 0.00 C
|
| 800 |
+
ATOM 799 O SER A 104 5.998 33.960 48.106 1.00 0.00 O
|
| 801 |
+
ATOM 800 OG SER A 104 4.748 36.204 50.259 1.00 0.00 O
|
| 802 |
+
ATOM 801 N LYS A 105 3.986 34.578 47.473 1.00 0.00 N
|
| 803 |
+
ATOM 802 CA LYS A 105 4.378 34.829 46.089 1.00 0.00 C
|
| 804 |
+
ATOM 803 C LYS A 105 5.437 35.926 46.009 1.00 0.00 C
|
| 805 |
+
ATOM 804 CB LYS A 105 3.161 35.214 45.248 1.00 0.00 C
|
| 806 |
+
ATOM 805 O LYS A 105 6.161 36.025 45.016 1.00 0.00 O
|
| 807 |
+
ATOM 806 CG LYS A 105 2.227 34.052 44.944 1.00 0.00 C
|
| 808 |
+
ATOM 807 CD LYS A 105 1.109 34.467 43.994 1.00 0.00 C
|
| 809 |
+
ATOM 808 CE LYS A 105 0.170 33.307 43.694 1.00 0.00 C
|
| 810 |
+
ATOM 809 NZ LYS A 105 -0.934 33.711 42.773 1.00 0.00 N
|
| 811 |
+
ATOM 810 N LYS A 106 5.530 36.780 47.032 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA LYS A 106 6.510 37.861 47.019 1.00 0.00 C
|
| 813 |
+
ATOM 812 C LYS A 106 7.935 37.312 47.024 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB LYS A 106 6.302 38.788 48.217 1.00 0.00 C
|
| 815 |
+
ATOM 814 O LYS A 106 8.882 38.024 46.686 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG LYS A 106 6.871 38.250 49.523 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD LYS A 106 6.527 39.156 50.698 1.00 0.00 C
|
| 818 |
+
ATOM 817 CE LYS A 106 7.169 38.668 51.989 1.00 0.00 C
|
| 819 |
+
ATOM 818 NZ LYS A 106 7.007 39.656 53.097 1.00 0.00 N
|
| 820 |
+
ATOM 819 N TYR A 107 8.057 36.036 47.419 1.00 0.00 N
|
| 821 |
+
ATOM 820 CA TYR A 107 9.399 35.473 47.515 1.00 0.00 C
|
| 822 |
+
ATOM 821 C TYR A 107 9.697 34.567 46.327 1.00 0.00 C
|
| 823 |
+
ATOM 822 CB TYR A 107 9.563 34.692 48.822 1.00 0.00 C
|
| 824 |
+
ATOM 823 O TYR A 107 10.743 33.914 46.282 1.00 0.00 O
|
| 825 |
+
ATOM 824 CG TYR A 107 9.425 35.543 50.060 1.00 0.00 C
|
| 826 |
+
ATOM 825 CD1 TYR A 107 10.137 36.733 50.194 1.00 0.00 C
|
| 827 |
+
ATOM 826 CD2 TYR A 107 8.582 35.162 51.098 1.00 0.00 C
|
| 828 |
+
ATOM 827 CE1 TYR A 107 10.014 37.521 51.334 1.00 0.00 C
|
| 829 |
+
ATOM 828 CE2 TYR A 107 8.450 35.941 52.242 1.00 0.00 C
|
| 830 |
+
ATOM 829 OH TYR A 107 9.044 37.893 53.482 1.00 0.00 O
|
| 831 |
+
ATOM 830 CZ TYR A 107 9.169 37.118 52.351 1.00 0.00 C
|
| 832 |
+
ATOM 831 N MET A 108 8.729 34.525 45.380 1.00 0.00 N
|
| 833 |
+
ATOM 832 CA MET A 108 9.025 33.865 44.111 1.00 0.00 C
|
| 834 |
+
ATOM 833 C MET A 108 9.990 34.701 43.276 1.00 0.00 C
|
| 835 |
+
ATOM 834 CB MET A 108 7.738 33.610 43.325 1.00 0.00 C
|
| 836 |
+
ATOM 835 O MET A 108 9.842 35.921 43.185 1.00 0.00 O
|
| 837 |
+
ATOM 836 CG MET A 108 6.847 32.543 43.939 1.00 0.00 C
|
| 838 |
+
ATOM 837 SD MET A 108 5.323 32.250 42.958 1.00 0.00 S
|
| 839 |
+
ATOM 838 CE MET A 108 6.035 31.449 41.494 1.00 0.00 C
|
| 840 |
+
ATOM 839 N LEU A 109 10.959 34.084 42.702 1.00 0.00 N
|
| 841 |
+
ATOM 840 CA LEU A 109 12.006 34.752 41.938 1.00 0.00 C
|
| 842 |
+
ATOM 841 C LEU A 109 12.694 35.823 42.778 1.00 0.00 C
|
| 843 |
+
ATOM 842 CB LEU A 109 11.425 35.378 40.666 1.00 0.00 C
|
| 844 |
+
ATOM 843 O LEU A 109 12.989 36.912 42.281 1.00 0.00 O
|
| 845 |
+
ATOM 844 CG LEU A 109 10.748 34.419 39.686 1.00 0.00 C
|
| 846 |
+
ATOM 845 CD1 LEU A 109 10.102 35.197 38.545 1.00 0.00 C
|
| 847 |
+
ATOM 846 CD2 LEU A 109 11.754 33.406 39.148 1.00 0.00 C
|
| 848 |
+
ATOM 847 N TYR A 110 12.926 35.494 44.061 1.00 0.00 N
|
| 849 |
+
ATOM 848 CA TYR A 110 13.558 36.414 44.999 1.00 0.00 C
|
| 850 |
+
ATOM 849 C TYR A 110 15.034 36.604 44.667 1.00 0.00 C
|
| 851 |
+
ATOM 850 CB TYR A 110 13.408 35.905 46.436 1.00 0.00 C
|
| 852 |
+
ATOM 851 O TYR A 110 15.778 35.629 44.544 1.00 0.00 O
|
| 853 |
+
ATOM 852 CG TYR A 110 13.727 36.943 47.484 1.00 0.00 C
|
| 854 |
+
ATOM 853 CD1 TYR A 110 12.826 37.963 47.779 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD2 TYR A 110 14.930 36.906 48.181 1.00 0.00 C
|
| 856 |
+
ATOM 855 CE1 TYR A 110 13.116 38.924 48.743 1.00 0.00 C
|
| 857 |
+
ATOM 856 CE2 TYR A 110 15.231 37.860 49.147 1.00 0.00 C
|
| 858 |
+
ATOM 857 OH TYR A 110 14.612 39.810 50.376 1.00 0.00 O
|
| 859 |
+
ATOM 858 CZ TYR A 110 14.319 38.863 49.421 1.00 0.00 C
|
| 860 |
+
ATOM 859 N PRO A 111 15.490 37.822 44.518 1.00 0.00 N
|
| 861 |
+
ATOM 860 CA PRO A 111 16.878 38.053 44.109 1.00 0.00 C
|
| 862 |
+
ATOM 861 C PRO A 111 17.885 37.649 45.184 1.00 0.00 C
|
| 863 |
+
ATOM 862 CB PRO A 111 16.924 39.562 43.857 1.00 0.00 C
|
| 864 |
+
ATOM 863 O PRO A 111 17.738 38.031 46.348 1.00 0.00 O
|
| 865 |
+
ATOM 864 CG PRO A 111 15.495 39.968 43.699 1.00 0.00 C
|
| 866 |
+
ATOM 865 CD PRO A 111 14.642 39.033 44.508 1.00 0.00 C
|
| 867 |
+
ATOM 866 N ASP A 112 18.933 37.038 44.823 1.00 0.00 N
|
| 868 |
+
ATOM 867 CA ASP A 112 19.930 36.487 45.736 1.00 0.00 C
|
| 869 |
+
ATOM 868 C ASP A 112 20.666 37.598 46.481 1.00 0.00 C
|
| 870 |
+
ATOM 869 CB ASP A 112 20.929 35.612 44.975 1.00 0.00 C
|
| 871 |
+
ATOM 870 O ASP A 112 21.115 37.402 47.612 1.00 0.00 O
|
| 872 |
+
ATOM 871 CG ASP A 112 20.382 34.234 44.649 1.00 0.00 C
|
| 873 |
+
ATOM 872 OD1 ASP A 112 19.304 33.868 45.164 1.00 0.00 O
|
| 874 |
+
ATOM 873 OD2 ASP A 112 21.037 33.505 43.872 1.00 0.00 O
|
| 875 |
+
ATOM 874 N PHE A 113 20.888 38.751 45.793 1.00 0.00 N
|
| 876 |
+
ATOM 875 CA PHE A 113 21.677 39.820 46.395 1.00 0.00 C
|
| 877 |
+
ATOM 876 C PHE A 113 20.940 40.434 47.579 1.00 0.00 C
|
| 878 |
+
ATOM 877 CB PHE A 113 21.998 40.901 45.359 1.00 0.00 C
|
| 879 |
+
ATOM 878 O PHE A 113 21.534 41.164 48.375 1.00 0.00 O
|
| 880 |
+
ATOM 879 CG PHE A 113 20.809 41.731 44.958 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD1 PHE A 113 20.060 41.400 43.836 1.00 0.00 C
|
| 882 |
+
ATOM 881 CD2 PHE A 113 20.440 42.842 45.704 1.00 0.00 C
|
| 883 |
+
ATOM 882 CE1 PHE A 113 18.959 42.166 43.462 1.00 0.00 C
|
| 884 |
+
ATOM 883 CE2 PHE A 113 19.340 43.613 45.337 1.00 0.00 C
|
| 885 |
+
ATOM 884 CZ PHE A 113 18.601 43.274 44.214 1.00 0.00 C
|
| 886 |
+
ATOM 885 N LEU A 114 19.628 40.081 47.704 1.00 0.00 N
|
| 887 |
+
ATOM 886 CA LEU A 114 18.866 40.582 48.844 1.00 0.00 C
|
| 888 |
+
ATOM 887 C LEU A 114 18.972 39.627 50.029 1.00 0.00 C
|
| 889 |
+
ATOM 888 CB LEU A 114 17.397 40.778 48.462 1.00 0.00 C
|
| 890 |
+
ATOM 889 O LEU A 114 18.401 39.884 51.090 1.00 0.00 O
|
| 891 |
+
ATOM 890 CG LEU A 114 17.106 41.861 47.420 1.00 0.00 C
|
| 892 |
+
ATOM 891 CD1 LEU A 114 15.611 41.927 47.128 1.00 0.00 C
|
| 893 |
+
ATOM 892 CD2 LEU A 114 17.624 43.214 47.897 1.00 0.00 C
|
| 894 |
+
ATOM 893 N CYS A 115 19.580 38.464 49.836 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA CYS A 115 19.743 37.480 50.900 1.00 0.00 C
|
| 896 |
+
ATOM 895 C CYS A 115 20.958 37.804 51.763 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB CYS A 115 19.885 36.075 50.313 1.00 0.00 C
|
| 898 |
+
ATOM 897 O CYS A 115 22.085 37.839 51.267 1.00 0.00 O
|
| 899 |
+
ATOM 898 SG CYS A 115 18.402 35.489 49.466 1.00 0.00 S
|
| 900 |
+
ATOM 899 N LYS A 116 20.652 38.285 52.974 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA LYS A 116 21.703 38.689 53.905 1.00 0.00 C
|
| 902 |
+
ATOM 901 C LYS A 116 21.738 37.773 55.126 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB LYS A 116 21.503 40.140 54.342 1.00 0.00 C
|
| 904 |
+
ATOM 903 O LYS A 116 20.727 37.162 55.477 1.00 0.00 O
|
| 905 |
+
ATOM 904 CG LYS A 116 21.505 41.139 53.195 1.00 0.00 C
|
| 906 |
+
ATOM 905 CD LYS A 116 21.291 42.563 53.692 1.00 0.00 C
|
| 907 |
+
ATOM 906 CE LYS A 116 21.262 43.560 52.541 1.00 0.00 C
|
| 908 |
+
ATOM 907 NZ LYS A 116 21.157 44.967 53.031 1.00 0.00 N
|
| 909 |
+
ATOM 908 N GLY A 117 22.850 37.712 55.654 1.00 0.00 N
|
| 910 |
+
ATOM 909 CA GLY A 117 23.049 36.873 56.826 1.00 0.00 C
|
| 911 |
+
ATOM 910 C GLY A 117 23.558 35.485 56.485 1.00 0.00 C
|
| 912 |
+
ATOM 911 O GLY A 117 23.967 35.228 55.350 1.00 0.00 O
|
| 913 |
+
ATOM 912 N GLU A 118 23.717 34.657 57.456 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA GLU A 118 24.174 33.282 57.270 1.00 0.00 C
|
| 915 |
+
ATOM 914 C GLU A 118 23.505 32.340 58.266 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB GLU A 118 25.696 33.198 57.407 1.00 0.00 C
|
| 917 |
+
ATOM 916 O GLU A 118 23.271 32.710 59.419 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG GLU A 118 26.286 31.883 56.918 1.00 0.00 C
|
| 919 |
+
ATOM 918 CD GLU A 118 27.799 31.822 57.042 1.00 0.00 C
|
| 920 |
+
ATOM 919 OE1 GLU A 118 28.409 32.801 57.529 1.00 0.00 O
|
| 921 |
+
ATOM 920 OE2 GLU A 118 28.381 30.786 56.649 1.00 0.00 O
|
| 922 |
+
ATOM 921 N LEU A 119 23.127 31.313 57.720 1.00 0.00 N
|
| 923 |
+
ATOM 922 CA LEU A 119 22.676 30.175 58.515 1.00 0.00 C
|
| 924 |
+
ATOM 923 C LEU A 119 23.533 28.944 58.236 1.00 0.00 C
|
| 925 |
+
ATOM 924 CB LEU A 119 21.206 29.865 58.222 1.00 0.00 C
|
| 926 |
+
ATOM 925 O LEU A 119 23.882 28.673 57.086 1.00 0.00 O
|
| 927 |
+
ATOM 926 CG LEU A 119 20.482 28.987 59.244 1.00 0.00 C
|
| 928 |
+
ATOM 927 CD1 LEU A 119 20.293 29.745 60.554 1.00 0.00 C
|
| 929 |
+
ATOM 928 CD2 LEU A 119 19.138 28.521 58.692 1.00 0.00 C
|
| 930 |
+
ATOM 929 N LYS A 120 23.986 28.399 59.246 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA LYS A 120 24.818 27.206 59.124 1.00 0.00 C
|
| 932 |
+
ATOM 931 C LYS A 120 23.991 25.937 59.307 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB LYS A 120 25.957 27.240 60.144 1.00 0.00 C
|
| 934 |
+
ATOM 933 O LYS A 120 23.068 25.904 60.124 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG LYS A 120 26.986 28.332 59.887 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD LYS A 120 28.148 28.248 60.868 1.00 0.00 C
|
| 937 |
+
ATOM 936 CE LYS A 120 29.167 29.352 60.626 1.00 0.00 C
|
| 938 |
+
ATOM 937 NZ LYS A 120 30.291 29.295 61.609 1.00 0.00 N
|
| 939 |
+
ATOM 938 N CYS A 121 24.237 25.067 58.457 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA CYS A 121 23.614 23.766 58.671 1.00 0.00 C
|
| 941 |
+
ATOM 940 C CYS A 121 24.082 23.146 59.982 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB CYS A 121 23.929 22.824 57.509 1.00 0.00 C
|
| 943 |
+
ATOM 942 O CYS A 121 25.246 23.290 60.361 1.00 0.00 O
|
| 944 |
+
ATOM 943 SG CYS A 121 23.207 23.340 55.936 1.00 0.00 S
|
| 945 |
+
ATOM 944 OXT CYS A 121 27.190 24.087 60.044 1.00 0.00 O
|
| 946 |
+
TER 945 CYS A 121
|
| 947 |
+
CONECT 197 898
|
| 948 |
+
CONECT 215 328
|
| 949 |
+
CONECT 322 720
|
| 950 |
+
CONECT 328 215
|
| 951 |
+
CONECT 370 943
|
| 952 |
+
CONECT 376 674
|
| 953 |
+
CONECT 429 617
|
| 954 |
+
CONECT 576 659
|
| 955 |
+
CONECT 617 429
|
| 956 |
+
CONECT 659 576
|
| 957 |
+
CONECT 674 376
|
| 958 |
+
CONECT 720 322
|
| 959 |
+
CONECT 898 197
|
| 960 |
+
CONECT 943 370
|
| 961 |
+
END
|
1jq9/1jq9_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nax/1nax_ligand.mol2
ADDED
|
@@ -0,0 +1,93 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nax_ligand
|
| 7 |
+
38 39 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O3 8.2580 16.3210 33.8390 O.co2 1 IH5 -0.5667
|
| 14 |
+
2 C15 8.9500 17.3480 33.2920 C.2 1 IH5 0.0447
|
| 15 |
+
3 O4 10.0930 17.6900 33.6300 O.co2 1 IH5 -0.5667
|
| 16 |
+
4 C13 8.2520 18.0970 32.1980 C.3 1 IH5 0.0288
|
| 17 |
+
5 C01 6.8560 18.7450 32.3280 C.ar 1 IH5 -0.0393
|
| 18 |
+
6 C11 5.9550 18.4020 31.2500 C.ar 1 IH5 -0.0521
|
| 19 |
+
7 C09 4.6380 18.9230 31.2540 C.ar 1 IH5 0.0667
|
| 20 |
+
8 C07 4.1690 19.8260 32.3280 C.ar 1 IH5 0.1351
|
| 21 |
+
9 O2 2.8870 20.2670 32.2250 O.3 1 IH5 -0.2691
|
| 22 |
+
10 C2 2.5960 21.5540 31.5360 C.ar 1 IH5 0.0974
|
| 23 |
+
11 C12 3.3160 22.0000 30.3140 C.ar 1 IH5 -0.0440
|
| 24 |
+
12 C10 3.0070 23.2200 29.6950 C.ar 1 IH5 -0.0472
|
| 25 |
+
13 C8 1.9860 24.0590 30.2110 C.ar 1 IH5 0.0789
|
| 26 |
+
14 O1 1.7370 25.2190 29.5600 O.3 1 IH5 -0.3436
|
| 27 |
+
15 C6 1.2170 23.6990 31.4260 C.ar 1 IH5 -0.0186
|
| 28 |
+
16 C4 1.5420 22.4120 32.0850 C.ar 1 IH5 -0.0351
|
| 29 |
+
17 C14 0.1000 24.6810 31.9310 C.3 1 IH5 -0.0170
|
| 30 |
+
18 C16 0.7080 25.4970 33.0900 C.3 1 IH5 -0.0545
|
| 31 |
+
19 C18 -1.1790 23.9030 32.4340 C.3 1 IH5 -0.0545
|
| 32 |
+
20 C05 5.0540 20.1650 33.3680 C.ar 1 IH5 0.0667
|
| 33 |
+
21 C03 6.3950 19.6370 33.3930 C.ar 1 IH5 -0.0521
|
| 34 |
+
22 CL5 4.5760 21.2190 34.6190 Cl 1 IH5 -0.0795
|
| 35 |
+
23 CL6 3.5950 18.4660 29.9590 Cl 1 IH5 -0.0795
|
| 36 |
+
24 H1 8.1710 17.3882 31.3607 H 1 IH5 0.0568
|
| 37 |
+
25 H2 8.9323 18.9158 31.9209 H 1 IH5 0.0568
|
| 38 |
+
26 H3 6.2844 17.7526 30.4469 H 1 IH5 0.0541
|
| 39 |
+
27 H4 4.0931 21.3715 29.8943 H 1 IH5 0.0468
|
| 40 |
+
28 H5 3.5552 23.5257 28.8112 H 1 IH5 0.0497
|
| 41 |
+
29 H6 1.4773 25.0297 28.6660 H 1 IH5 0.2422
|
| 42 |
+
30 H7 1.0005 22.1053 32.9726 H 1 IH5 0.0463
|
| 43 |
+
31 H8 -0.1924 25.3555 31.1128 H 1 IH5 0.0432
|
| 44 |
+
32 H9 -0.0435 26.2014 33.4762 H 1 IH5 0.0252
|
| 45 |
+
33 H10 1.5820 26.0567 32.7254 H 1 IH5 0.0252
|
| 46 |
+
34 H11 1.0190 24.8150 33.8950 H 1 IH5 0.0252
|
| 47 |
+
35 H12 -1.6065 23.3239 31.6023 H 1 IH5 0.0252
|
| 48 |
+
36 H13 -1.9253 24.6229 32.8012 H 1 IH5 0.0252
|
| 49 |
+
37 H14 -0.8961 23.2203 33.2488 H 1 IH5 0.0252
|
| 50 |
+
38 H15 7.0645 19.9015 34.2035 H 1 IH5 0.0541
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 1 2 ar
|
| 53 |
+
2 2 3 ar
|
| 54 |
+
3 2 4 1
|
| 55 |
+
4 4 5 1
|
| 56 |
+
5 5 6 ar
|
| 57 |
+
6 5 21 ar
|
| 58 |
+
7 6 7 ar
|
| 59 |
+
8 7 8 ar
|
| 60 |
+
9 7 23 1
|
| 61 |
+
10 8 9 1
|
| 62 |
+
11 8 20 ar
|
| 63 |
+
12 9 10 1
|
| 64 |
+
13 10 11 ar
|
| 65 |
+
14 10 16 ar
|
| 66 |
+
15 11 12 ar
|
| 67 |
+
16 12 13 ar
|
| 68 |
+
17 13 14 1
|
| 69 |
+
18 13 15 ar
|
| 70 |
+
19 15 16 ar
|
| 71 |
+
20 15 17 1
|
| 72 |
+
21 17 18 1
|
| 73 |
+
22 17 19 1
|
| 74 |
+
23 20 21 ar
|
| 75 |
+
24 20 22 1
|
| 76 |
+
25 4 24 1
|
| 77 |
+
26 4 25 1
|
| 78 |
+
27 6 26 1
|
| 79 |
+
28 11 27 1
|
| 80 |
+
29 12 28 1
|
| 81 |
+
30 14 29 1
|
| 82 |
+
31 16 30 1
|
| 83 |
+
32 17 31 1
|
| 84 |
+
33 18 32 1
|
| 85 |
+
34 18 33 1
|
| 86 |
+
35 18 34 1
|
| 87 |
+
36 19 35 1
|
| 88 |
+
37 19 36 1
|
| 89 |
+
38 19 37 1
|
| 90 |
+
39 21 38 1
|
| 91 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 92 |
+
1 IH5 1
|
| 93 |
+
|
1nax/1nax_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nax_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.2580 16.3210 33.8390 O 0 0 0 0 0
|
| 6 |
+
8.9500 17.3480 33.2920 C 0 0 0 0 0
|
| 7 |
+
10.0930 17.6900 33.6300 O 0 0 0 0 0
|
| 8 |
+
8.2520 18.0970 32.1980 C 0 0 0 0 0
|
| 9 |
+
6.8560 18.7450 32.3280 C 0 0 0 0 0
|
| 10 |
+
5.9550 18.4020 31.2500 C 0 0 0 0 0
|
| 11 |
+
4.6380 18.9230 31.2540 C 0 0 0 0 0
|
| 12 |
+
4.1690 19.8260 32.3280 C 0 0 0 0 0
|
| 13 |
+
2.8870 20.2670 32.2250 O 0 0 0 0 0
|
| 14 |
+
2.5960 21.5540 31.5360 C 0 0 0 0 0
|
| 15 |
+
3.3160 22.0000 30.3140 C 0 0 0 0 0
|
| 16 |
+
3.0070 23.2200 29.6950 C 0 0 0 0 0
|
| 17 |
+
1.9860 24.0590 30.2110 C 0 0 0 0 0
|
| 18 |
+
1.7370 25.2190 29.5600 O 0 0 0 0 0
|
| 19 |
+
1.2170 23.6990 31.4260 C 0 0 0 0 0
|
| 20 |
+
1.5420 22.4120 32.0850 C 0 0 0 0 0
|
| 21 |
+
0.1000 24.6810 31.9310 C 0 0 0 0 0
|
| 22 |
+
0.7080 25.4970 33.0900 C 0 0 0 0 0
|
| 23 |
+
-1.1790 23.9030 32.4340 C 0 0 0 0 0
|
| 24 |
+
5.0540 20.1650 33.3680 C 0 0 0 0 0
|
| 25 |
+
6.3950 19.6370 33.3930 C 0 0 0 0 0
|
| 26 |
+
4.5760 21.2190 34.6190 Cl 0 0 0 0 0
|
| 27 |
+
3.5950 18.4660 29.9590 Cl 0 0 0 0 0
|
| 28 |
+
7.4003 16.2519 33.4134 H 0 0 0 0 0
|
| 29 |
+
8.0815 17.3197 31.4531 H 0 0 0 0 0
|
| 30 |
+
8.8999 18.9619 32.0553 H 0 0 0 0 0
|
| 31 |
+
6.2862 17.7490 30.4425 H 0 0 0 0 0
|
| 32 |
+
4.0974 21.3680 29.8920 H 0 0 0 0 0
|
| 33 |
+
3.5582 23.5274 28.8063 H 0 0 0 0 0
|
| 34 |
+
1.0299 25.6900 30.0069 H 0 0 0 0 0
|
| 35 |
+
0.9975 22.1036 32.9775 H 0 0 0 0 0
|
| 36 |
+
-0.2230 25.3246 31.1128 H 0 0 0 0 0
|
| 37 |
+
1.0158 24.8201 33.8869 H 0 0 0 0 0
|
| 38 |
+
1.5739 26.0511 32.7275 H 0 0 0 0 0
|
| 39 |
+
-0.0375 26.1945 33.4718 H 0 0 0 0 0
|
| 40 |
+
-1.5873 23.3102 31.6155 H 0 0 0 0 0
|
| 41 |
+
-0.9019 23.2452 33.2578 H 0 0 0 0 0
|
| 42 |
+
-1.9274 24.6186 32.7746 H 0 0 0 0 0
|
| 43 |
+
7.0682 19.9030 34.2080 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
2 3 2 0 0 0
|
| 46 |
+
2 4 1 0 0 0
|
| 47 |
+
4 5 1 0 0 0
|
| 48 |
+
5 6 4 0 0 0
|
| 49 |
+
5 21 4 0 0 0
|
| 50 |
+
6 7 4 0 0 0
|
| 51 |
+
7 8 4 0 0 0
|
| 52 |
+
7 23 1 0 0 0
|
| 53 |
+
8 9 1 0 0 0
|
| 54 |
+
8 20 4 0 0 0
|
| 55 |
+
9 10 1 0 0 0
|
| 56 |
+
10 11 4 0 0 0
|
| 57 |
+
10 16 4 0 0 0
|
| 58 |
+
11 12 4 0 0 0
|
| 59 |
+
12 13 4 0 0 0
|
| 60 |
+
13 14 1 0 0 0
|
| 61 |
+
13 15 4 0 0 0
|
| 62 |
+
15 16 4 0 0 0
|
| 63 |
+
15 17 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
17 19 1 0 0 0
|
| 66 |
+
20 21 4 0 0 0
|
| 67 |
+
20 22 1 0 0 0
|
| 68 |
+
1 24 1 0 0 0
|
| 69 |
+
4 25 1 0 0 0
|
| 70 |
+
4 26 1 0 0 0
|
| 71 |
+
6 27 1 0 0 0
|
| 72 |
+
11 28 1 0 0 0
|
| 73 |
+
12 29 1 0 0 0
|
| 74 |
+
14 30 1 0 0 0
|
| 75 |
+
16 31 1 0 0 0
|
| 76 |
+
17 32 1 0 0 0
|
| 77 |
+
18 33 1 0 0 0
|
| 78 |
+
18 34 1 0 0 0
|
| 79 |
+
18 35 1 0 0 0
|
| 80 |
+
19 36 1 0 0 0
|
| 81 |
+
19 37 1 0 0 0
|
| 82 |
+
19 38 1 0 0 0
|
| 83 |
+
21 39 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
1nax/1nax_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nax/1nax_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y3p/1y3p_ligand.mol2
ADDED
|
@@ -0,0 +1,171 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1y3p_ligand
|
| 7 |
+
76 79 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -11.8890 -9.3790 -6.1680 C.3 1 BEM 0.2076
|
| 14 |
+
2 C2 -10.3480 -9.3550 -6.2280 C.3 1 BEM 0.1417
|
| 15 |
+
3 O2 -9.9030 -8.0540 -5.8990 O.3 1 BEM -0.3820
|
| 16 |
+
4 C3 -9.8100 -10.3360 -5.2230 C.3 1 BEM 0.1056
|
| 17 |
+
5 O3 -8.3880 -10.4310 -5.2180 O.3 1 BEM -0.3804
|
| 18 |
+
6 C4 -10.4920 -10.4130 -3.9040 C.2 1 BEM -0.0271
|
| 19 |
+
7 C5 -11.8890 -10.1160 -3.8520 C.2 1 BEM 0.1115
|
| 20 |
+
8 O5 -12.3630 -9.1730 -4.8200 O.3 1 BEM -0.2949
|
| 21 |
+
9 C6 -12.4940 -10.0040 -2.5570 C.2 1 BEM 0.0810
|
| 22 |
+
10 O6A -13.3820 -9.1420 -2.4080 O.co2 1 BEM -0.5623
|
| 23 |
+
11 O6B -12.1110 -10.7620 -1.6450 O.co2 1 BEM -0.5623
|
| 24 |
+
12 C1 -15.7150 -6.8220 -8.8210 C.3 1 MAV 0.1904
|
| 25 |
+
13 C2 -15.9840 -7.3680 -7.4120 C.3 1 MAV 0.1344
|
| 26 |
+
14 O2 -16.6880 -8.5970 -7.5000 O.3 1 MAV -0.3841
|
| 27 |
+
15 C3 -14.6550 -7.5760 -6.6660 C.3 1 MAV 0.1160
|
| 28 |
+
16 O3 -14.8850 -8.2530 -5.4410 O.3 1 MAV -0.3863
|
| 29 |
+
17 C4 -13.6430 -8.3750 -7.5100 C.3 1 MAV 0.1282
|
| 30 |
+
18 O4 -12.3460 -8.3010 -6.8990 O.3 1 MAV -0.3350
|
| 31 |
+
19 C5 -13.5290 -7.7730 -8.9020 C.3 1 MAV 0.1424
|
| 32 |
+
20 O5 -14.8300 -7.7000 -9.5100 O.3 1 MAV -0.3285
|
| 33 |
+
21 C6 -12.5630 -8.5400 -9.7800 C.2 1 MAV 0.0664
|
| 34 |
+
22 O6A -13.0140 -9.4090 -10.5570 O.co2 1 MAV -0.5662
|
| 35 |
+
23 O6B -11.3460 -8.2720 -9.6730 O.co2 1 MAV -0.5662
|
| 36 |
+
24 C1 -19.1050 -6.3900 -12.3870 C.3 1 LGU 0.1904
|
| 37 |
+
25 C2 -17.9380 -7.3750 -12.3110 C.3 1 LGU 0.1344
|
| 38 |
+
26 O2 -17.7800 -8.0210 -13.5640 O.3 1 LGU -0.3841
|
| 39 |
+
27 C3 -16.6430 -6.6460 -11.9390 C.3 1 LGU 0.1159
|
| 40 |
+
28 O3 -16.2340 -5.8110 -13.0140 O.3 1 LGU -0.3863
|
| 41 |
+
29 C4 -16.8310 -5.7980 -10.6760 C.3 1 LGU 0.1279
|
| 42 |
+
30 O4 -16.9180 -6.6360 -9.5060 O.3 1 LGU -0.3383
|
| 43 |
+
31 C5 -18.0780 -4.9070 -10.7700 C.3 1 LGU 0.1424
|
| 44 |
+
32 O5 -19.2440 -5.6910 -11.1360 O.3 1 LGU -0.3285
|
| 45 |
+
33 C6 -18.3370 -4.2160 -9.4410 C.2 1 LGU 0.0664
|
| 46 |
+
34 O6A -19.4960 -4.2360 -8.9750 O.co2 1 LGU -0.5662
|
| 47 |
+
35 O6B -17.3730 -3.6760 -8.8540 O.co2 1 LGU -0.5662
|
| 48 |
+
36 C1 -21.0680 -3.1610 -16.1010 C.3 1 MAV 0.1873
|
| 49 |
+
37 C2 -20.8450 -2.5420 -14.7250 C.3 1 MAV 0.1342
|
| 50 |
+
38 O2 -22.0340 -2.6980 -13.9590 O.3 1 MAV -0.3841
|
| 51 |
+
39 C3 -19.6940 -3.2770 -14.0380 C.3 1 MAV 0.1159
|
| 52 |
+
40 O3 -19.4720 -2.7370 -12.7430 O.3 1 MAV -0.3863
|
| 53 |
+
41 C4 -20.0290 -4.7660 -13.9290 C.3 1 MAV 0.1279
|
| 54 |
+
42 O4 -18.8820 -5.4680 -13.4040 O.3 1 MAV -0.3383
|
| 55 |
+
43 C5 -20.3920 -5.3280 -15.3200 C.3 1 MAV 0.1424
|
| 56 |
+
44 O5 -21.4340 -4.5350 -15.9410 O.3 1 MAV -0.3287
|
| 57 |
+
45 C6 -20.8530 -6.7680 -15.2580 C.2 1 MAV 0.0664
|
| 58 |
+
46 O6A -22.0840 -6.9820 -15.2070 O.co2 1 MAV -0.5662
|
| 59 |
+
47 O6B -19.9920 -7.6750 -15.2740 O.co2 1 MAV -0.5662
|
| 60 |
+
48 O1 -19.8960 -3.1080 -16.8420 O.3 1 MAV -0.3648
|
| 61 |
+
49 H1 -12.2718 -10.3280 -6.5715 H 1 BEM 0.0990
|
| 62 |
+
50 H2 -10.0046 -9.6255 -7.2374 H 1 BEM 0.0694
|
| 63 |
+
51 H3 -10.2608 -7.4314 -6.5210 H 1 BEM 0.2103
|
| 64 |
+
52 H4 -10.1006 -11.2980 -5.6702 H 1 BEM 0.0743
|
| 65 |
+
53 H5 -8.1164 -11.0643 -4.5641 H 1 BEM 0.2127
|
| 66 |
+
54 H6 -9.9433 -10.6876 -3.0043 H 1 BEM 0.0480
|
| 67 |
+
55 H7 -15.2223 -5.8429 -8.7285 H 1 BEM 0.0939
|
| 68 |
+
56 H8 -16.5965 -6.6424 -6.8568 H 1 BEM 0.0671
|
| 69 |
+
57 H9 -16.8517 -8.9302 -6.6256 H 1 BEM 0.2101
|
| 70 |
+
58 H10 -14.2229 -6.5880 -6.4487 H 1 BEM 0.0649
|
| 71 |
+
59 H11 -14.0588 -8.3763 -4.9886 H 1 BEM 0.2100
|
| 72 |
+
60 H12 -13.9684 -9.4234 -7.5801 H 1 BEM 0.0669
|
| 73 |
+
61 H13 -13.1425 -6.7486 -8.7964 H 1 BEM 0.0794
|
| 74 |
+
62 H14 -20.0312 -6.9450 -12.5970 H 1 BEM 0.0939
|
| 75 |
+
63 H15 -18.1566 -8.1297 -11.5412 H 1 BEM 0.0671
|
| 76 |
+
64 H16 -18.5772 -8.4906 -13.7797 H 1 BEM 0.2101
|
| 77 |
+
65 H17 -15.8596 -7.3944 -11.7488 H 1 BEM 0.0649
|
| 78 |
+
66 H18 -16.9139 -5.1723 -13.1938 H 1 BEM 0.2100
|
| 79 |
+
67 H19 -15.9511 -5.1463 -10.5707 H 1 BEM 0.0669
|
| 80 |
+
68 H20 -17.9065 -4.1427 -11.5423 H 1 BEM 0.0794
|
| 81 |
+
69 H21 -21.8666 -2.6170 -16.6266 H 1 BEM 0.0937
|
| 82 |
+
70 H22 -20.6009 -1.4742 -14.8256 H 1 BEM 0.0671
|
| 83 |
+
71 H23 -21.9074 -2.3158 -13.0985 H 1 BEM 0.2101
|
| 84 |
+
72 H24 -18.7805 -3.1558 -14.6386 H 1 BEM 0.0649
|
| 85 |
+
73 H25 -20.2599 -2.8344 -12.2212 H 1 BEM 0.2100
|
| 86 |
+
74 H26 -20.8834 -4.8998 -13.2493 H 1 BEM 0.0669
|
| 87 |
+
75 H27 -19.4912 -5.2800 -15.9495 H 1 BEM 0.0794
|
| 88 |
+
76 H28 -19.6371 -2.2014 -16.9586 H 1 BEM 0.2126
|
| 89 |
+
@<TRIPOS>BOND
|
| 90 |
+
1 1 2 1
|
| 91 |
+
2 1 8 1
|
| 92 |
+
3 18 1 1
|
| 93 |
+
4 2 3 1
|
| 94 |
+
5 2 4 1
|
| 95 |
+
6 4 5 1
|
| 96 |
+
7 4 6 1
|
| 97 |
+
8 7 6 2
|
| 98 |
+
9 8 7 1
|
| 99 |
+
10 7 9 1
|
| 100 |
+
11 9 10 ar
|
| 101 |
+
12 9 11 ar
|
| 102 |
+
13 12 13 1
|
| 103 |
+
14 12 20 1
|
| 104 |
+
15 30 12 1
|
| 105 |
+
16 13 14 1
|
| 106 |
+
17 13 15 1
|
| 107 |
+
18 15 16 1
|
| 108 |
+
19 15 17 1
|
| 109 |
+
20 17 18 1
|
| 110 |
+
21 19 17 1
|
| 111 |
+
22 20 19 1
|
| 112 |
+
23 19 21 1
|
| 113 |
+
24 21 22 ar
|
| 114 |
+
25 21 23 ar
|
| 115 |
+
26 24 25 1
|
| 116 |
+
27 24 32 1
|
| 117 |
+
28 42 24 1
|
| 118 |
+
29 25 26 1
|
| 119 |
+
30 25 27 1
|
| 120 |
+
31 27 28 1
|
| 121 |
+
32 27 29 1
|
| 122 |
+
33 29 30 1
|
| 123 |
+
34 31 29 1
|
| 124 |
+
35 32 31 1
|
| 125 |
+
36 31 33 1
|
| 126 |
+
37 33 34 ar
|
| 127 |
+
38 33 35 ar
|
| 128 |
+
39 37 36 1
|
| 129 |
+
40 36 44 1
|
| 130 |
+
41 36 48 1
|
| 131 |
+
42 37 38 1
|
| 132 |
+
43 39 37 1
|
| 133 |
+
44 39 40 1
|
| 134 |
+
45 41 39 1
|
| 135 |
+
46 41 42 1
|
| 136 |
+
47 41 43 1
|
| 137 |
+
48 43 44 1
|
| 138 |
+
49 43 45 1
|
| 139 |
+
50 45 46 ar
|
| 140 |
+
51 45 47 ar
|
| 141 |
+
52 1 49 1
|
| 142 |
+
53 2 50 1
|
| 143 |
+
54 3 51 1
|
| 144 |
+
55 4 52 1
|
| 145 |
+
56 5 53 1
|
| 146 |
+
57 6 54 1
|
| 147 |
+
58 12 55 1
|
| 148 |
+
59 13 56 1
|
| 149 |
+
60 14 57 1
|
| 150 |
+
61 15 58 1
|
| 151 |
+
62 16 59 1
|
| 152 |
+
63 17 60 1
|
| 153 |
+
64 19 61 1
|
| 154 |
+
65 24 62 1
|
| 155 |
+
66 25 63 1
|
| 156 |
+
67 26 64 1
|
| 157 |
+
68 27 65 1
|
| 158 |
+
69 28 66 1
|
| 159 |
+
70 29 67 1
|
| 160 |
+
71 31 68 1
|
| 161 |
+
72 36 69 1
|
| 162 |
+
73 37 70 1
|
| 163 |
+
74 38 71 1
|
| 164 |
+
75 39 72 1
|
| 165 |
+
76 40 73 1
|
| 166 |
+
77 41 74 1
|
| 167 |
+
78 43 75 1
|
| 168 |
+
79 48 76 1
|
| 169 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 170 |
+
1 BEM 1
|
| 171 |
+
|
1y3p/1y3p_ligand.sdf
ADDED
|
@@ -0,0 +1,169 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1y3p_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
80 83 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-11.8890 -9.3790 -6.1680 C 0 0 0 0 0
|
| 6 |
+
-10.3480 -9.3550 -6.2280 C 0 0 0 0 0
|
| 7 |
+
-9.9030 -8.0540 -5.8990 O 0 0 0 0 0
|
| 8 |
+
-9.8100 -10.3360 -5.2230 C 0 0 0 0 0
|
| 9 |
+
-8.3880 -10.4310 -5.2180 O 0 0 0 0 0
|
| 10 |
+
-10.4920 -10.4130 -3.9040 C 0 0 0 0 0
|
| 11 |
+
-11.8890 -10.1160 -3.8520 C 0 0 0 0 0
|
| 12 |
+
-12.3630 -9.1730 -4.8200 O 0 0 0 0 0
|
| 13 |
+
-12.4940 -10.0040 -2.5570 C 0 0 0 0 0
|
| 14 |
+
-13.3820 -9.1420 -2.4080 O 0 0 0 0 0
|
| 15 |
+
-12.1110 -10.7620 -1.6450 O 0 0 0 0 0
|
| 16 |
+
-15.7150 -6.8220 -8.8210 C 0 0 0 0 0
|
| 17 |
+
-15.9840 -7.3680 -7.4120 C 0 0 0 0 0
|
| 18 |
+
-16.6880 -8.5970 -7.5000 O 0 0 0 0 0
|
| 19 |
+
-14.6550 -7.5760 -6.6660 C 0 0 0 0 0
|
| 20 |
+
-14.8850 -8.2530 -5.4410 O 0 0 0 0 0
|
| 21 |
+
-13.6430 -8.3750 -7.5100 C 0 0 0 0 0
|
| 22 |
+
-12.3460 -8.3010 -6.8990 O 0 0 0 0 0
|
| 23 |
+
-13.5290 -7.7730 -8.9020 C 0 0 0 0 0
|
| 24 |
+
-14.8300 -7.7000 -9.5100 O 0 0 0 0 0
|
| 25 |
+
-12.5630 -8.5400 -9.7800 C 0 0 0 0 0
|
| 26 |
+
-13.0140 -9.4090 -10.5570 O 0 0 0 0 0
|
| 27 |
+
-11.3460 -8.2720 -9.6730 O 0 0 0 0 0
|
| 28 |
+
-19.1050 -6.3900 -12.3870 C 0 0 0 0 0
|
| 29 |
+
-17.9380 -7.3750 -12.3110 C 0 0 0 0 0
|
| 30 |
+
-17.7800 -8.0210 -13.5640 O 0 0 0 0 0
|
| 31 |
+
-16.6430 -6.6460 -11.9390 C 0 0 0 0 0
|
| 32 |
+
-16.2340 -5.8110 -13.0140 O 0 0 0 0 0
|
| 33 |
+
-16.8310 -5.7980 -10.6760 C 0 0 0 0 0
|
| 34 |
+
-16.9180 -6.6360 -9.5060 O 0 0 0 0 0
|
| 35 |
+
-18.0780 -4.9070 -10.7700 C 0 0 0 0 0
|
| 36 |
+
-19.2440 -5.6910 -11.1360 O 0 0 0 0 0
|
| 37 |
+
-18.3370 -4.2160 -9.4410 C 0 0 0 0 0
|
| 38 |
+
-19.4960 -4.2360 -8.9750 O 0 0 0 0 0
|
| 39 |
+
-17.3730 -3.6760 -8.8540 O 0 0 0 0 0
|
| 40 |
+
-21.0680 -3.1610 -16.1010 C 0 0 0 0 0
|
| 41 |
+
-20.8450 -2.5420 -14.7250 C 0 0 0 0 0
|
| 42 |
+
-22.0340 -2.6980 -13.9590 O 0 0 0 0 0
|
| 43 |
+
-19.6940 -3.2770 -14.0380 C 0 0 0 0 0
|
| 44 |
+
-19.4720 -2.7370 -12.7430 O 0 0 0 0 0
|
| 45 |
+
-20.0290 -4.7660 -13.9290 C 0 0 0 0 0
|
| 46 |
+
-18.8820 -5.4680 -13.4040 O 0 0 0 0 0
|
| 47 |
+
-20.3920 -5.3280 -15.3200 C 0 0 0 0 0
|
| 48 |
+
-21.4340 -4.5350 -15.9410 O 0 0 0 0 0
|
| 49 |
+
-20.8530 -6.7680 -15.2580 C 0 0 0 0 0
|
| 50 |
+
-22.0840 -6.9820 -15.2070 O 0 0 0 0 0
|
| 51 |
+
-19.9920 -7.6750 -15.2740 O 0 0 0 0 0
|
| 52 |
+
-19.8960 -3.1080 -16.8420 O 0 0 0 0 0
|
| 53 |
+
-12.2372 -10.3417 -6.5424 H 0 0 0 0 0
|
| 54 |
+
-10.0012 -9.6230 -7.2260 H 0 0 0 0 0
|
| 55 |
+
-10.2464 -7.4278 -6.5405 H 0 0 0 0 0
|
| 56 |
+
-10.1362 -11.2961 -5.6229 H 0 0 0 0 0
|
| 57 |
+
-8.0611 -10.3692 -6.1185 H 0 0 0 0 0
|
| 58 |
+
-9.9428 -10.6878 -3.0035 H 0 0 0 0 0
|
| 59 |
+
-13.5158 -8.6755 -3.2363 H 0 0 0 0 0
|
| 60 |
+
-15.2324 -5.8468 -8.7558 H 0 0 0 0 0
|
| 61 |
+
-16.5893 -6.6487 -6.8604 H 0 0 0 0 0
|
| 62 |
+
-16.8534 -8.9337 -6.6163 H 0 0 0 0 0
|
| 63 |
+
-14.2318 -6.5903 -6.4724 H 0 0 0 0 0
|
| 64 |
+
-14.0501 -8.3776 -4.9839 H 0 0 0 0 0
|
| 65 |
+
-13.9869 -9.4075 -7.5720 H 0 0 0 0 0
|
| 66 |
+
-13.1249 -6.7660 -8.7986 H 0 0 0 0 0
|
| 67 |
+
-11.2287 -7.5768 -9.0214 H 0 0 0 0 0
|
| 68 |
+
-20.0187 -6.9471 -12.5940 H 0 0 0 0 0
|
| 69 |
+
-18.1537 -8.1162 -11.5414 H 0 0 0 0 0
|
| 70 |
+
-17.0469 -8.6388 -13.5140 H 0 0 0 0 0
|
| 71 |
+
-15.8764 -7.3953 -11.7415 H 0 0 0 0 0
|
| 72 |
+
-15.4225 -5.3574 -12.7745 H 0 0 0 0 0
|
| 73 |
+
-15.9572 -5.1522 -10.5901 H 0 0 0 0 0
|
| 74 |
+
-17.8963 -4.1571 -11.5399 H 0 0 0 0 0
|
| 75 |
+
-16.5796 -3.7762 -9.3851 H 0 0 0 0 0
|
| 76 |
+
-21.8547 -2.6085 -16.6147 H 0 0 0 0 0
|
| 77 |
+
-20.6018 -1.4834 -14.8159 H 0 0 0 0 0
|
| 78 |
+
-21.9061 -2.3118 -13.0895 H 0 0 0 0 0
|
| 79 |
+
-18.7878 -3.1523 -14.6308 H 0 0 0 0 0
|
| 80 |
+
-18.7479 -3.2059 -12.3218 H 0 0 0 0 0
|
| 81 |
+
-20.8810 -4.9004 -13.2626 H 0 0 0 0 0
|
| 82 |
+
-19.4795 -5.2814 -15.9144 H 0 0 0 0 0
|
| 83 |
+
-19.1166 -7.2830 -15.3147 H 0 0 0 0 0
|
| 84 |
+
-20.0467 -3.4996 -17.7054 H 0 0 0 0 0
|
| 85 |
+
1 2 1 0 0 0
|
| 86 |
+
1 8 1 0 0 0
|
| 87 |
+
18 1 1 0 0 0
|
| 88 |
+
2 3 1 0 0 0
|
| 89 |
+
2 4 1 0 0 0
|
| 90 |
+
4 5 1 0 0 0
|
| 91 |
+
4 6 1 0 0 0
|
| 92 |
+
7 6 2 0 0 0
|
| 93 |
+
8 7 1 0 0 0
|
| 94 |
+
7 9 1 0 0 0
|
| 95 |
+
9 10 1 0 0 0
|
| 96 |
+
9 11 2 0 0 0
|
| 97 |
+
12 13 1 0 0 0
|
| 98 |
+
12 20 1 0 0 0
|
| 99 |
+
30 12 1 0 0 0
|
| 100 |
+
13 14 1 0 0 0
|
| 101 |
+
13 15 1 0 0 0
|
| 102 |
+
15 16 1 0 0 0
|
| 103 |
+
15 17 1 0 0 0
|
| 104 |
+
17 18 1 0 0 0
|
| 105 |
+
19 17 1 0 0 0
|
| 106 |
+
20 19 1 0 0 0
|
| 107 |
+
19 21 1 0 0 0
|
| 108 |
+
21 22 2 0 0 0
|
| 109 |
+
21 23 1 0 0 0
|
| 110 |
+
24 25 1 0 0 0
|
| 111 |
+
24 32 1 0 0 0
|
| 112 |
+
42 24 1 0 0 0
|
| 113 |
+
25 26 1 0 0 0
|
| 114 |
+
25 27 1 0 0 0
|
| 115 |
+
27 28 1 0 0 0
|
| 116 |
+
27 29 1 0 0 0
|
| 117 |
+
29 30 1 0 0 0
|
| 118 |
+
31 29 1 0 0 0
|
| 119 |
+
32 31 1 0 0 0
|
| 120 |
+
31 33 1 0 0 0
|
| 121 |
+
33 34 2 0 0 0
|
| 122 |
+
33 35 1 0 0 0
|
| 123 |
+
37 36 1 0 0 0
|
| 124 |
+
36 44 1 0 0 0
|
| 125 |
+
36 48 1 0 0 0
|
| 126 |
+
37 38 1 0 0 0
|
| 127 |
+
39 37 1 0 0 0
|
| 128 |
+
39 40 1 0 0 0
|
| 129 |
+
41 39 1 0 0 0
|
| 130 |
+
41 42 1 0 0 0
|
| 131 |
+
41 43 1 0 0 0
|
| 132 |
+
43 44 1 0 0 0
|
| 133 |
+
43 45 1 0 0 0
|
| 134 |
+
45 46 2 0 0 0
|
| 135 |
+
45 47 1 0 0 0
|
| 136 |
+
1 49 1 0 0 0
|
| 137 |
+
2 50 1 0 0 0
|
| 138 |
+
3 51 1 0 0 0
|
| 139 |
+
4 52 1 0 0 0
|
| 140 |
+
5 53 1 0 0 0
|
| 141 |
+
6 54 1 0 0 0
|
| 142 |
+
10 55 1 0 0 0
|
| 143 |
+
12 56 1 0 0 0
|
| 144 |
+
13 57 1 0 0 0
|
| 145 |
+
14 58 1 0 0 0
|
| 146 |
+
15 59 1 0 0 0
|
| 147 |
+
16 60 1 0 0 0
|
| 148 |
+
17 61 1 0 0 0
|
| 149 |
+
19 62 1 0 0 0
|
| 150 |
+
23 63 1 0 0 0
|
| 151 |
+
24 64 1 0 0 0
|
| 152 |
+
25 65 1 0 0 0
|
| 153 |
+
26 66 1 0 0 0
|
| 154 |
+
27 67 1 0 0 0
|
| 155 |
+
28 68 1 0 0 0
|
| 156 |
+
29 69 1 0 0 0
|
| 157 |
+
31 70 1 0 0 0
|
| 158 |
+
35 71 1 0 0 0
|
| 159 |
+
36 72 1 0 0 0
|
| 160 |
+
37 73 1 0 0 0
|
| 161 |
+
38 74 1 0 0 0
|
| 162 |
+
39 75 1 0 0 0
|
| 163 |
+
40 76 1 0 0 0
|
| 164 |
+
41 77 1 0 0 0
|
| 165 |
+
43 78 1 0 0 0
|
| 166 |
+
47 79 1 0 0 0
|
| 167 |
+
48 80 1 0 0 0
|
| 168 |
+
M END
|
| 169 |
+
$$$$
|
1y3p/1y3p_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y3p/1y3p_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fv5/2fv5_ligand.mol2
ADDED
|
@@ -0,0 +1,137 @@
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
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|
|
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|
|
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|
|
|
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|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2fv5_ligand
|
| 7 |
+
59 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C20 12.1820 3.9980 31.8670 C.ar 1 541 -0.0466
|
| 14 |
+
2 C1 13.4570 4.4610 31.4350 C.ar 1 541 -0.0602
|
| 15 |
+
3 C2 13.5850 5.7120 30.7660 C.ar 1 541 -0.0595
|
| 16 |
+
4 C3 12.4340 6.5180 30.5220 C.ar 1 541 -0.0495
|
| 17 |
+
5 C21 11.1420 6.0780 30.9410 C.ar 1 541 0.0100
|
| 18 |
+
6 C22 11.0230 4.7940 31.6330 C.ar 1 541 0.0284
|
| 19 |
+
7 N1 9.7540 4.3720 32.0370 N.ar 1 541 -0.3135
|
| 20 |
+
8 C4 7.3200 4.6240 32.2720 C.3 1 541 -0.0163
|
| 21 |
+
9 C5 8.6270 5.1200 31.8210 C.ar 1 541 0.0122
|
| 22 |
+
10 C6 8.7060 6.3740 31.1540 C.ar 1 541 -0.0262
|
| 23 |
+
11 C7 9.9750 6.8730 30.7080 C.ar 1 541 0.0155
|
| 24 |
+
12 C8 10.0960 8.2300 29.9750 C.3 1 541 0.1234
|
| 25 |
+
13 C9 8.2760 8.3720 28.3810 C.ar 1 541 0.1337
|
| 26 |
+
14 O2 8.8120 8.7940 29.6180 O.3 1 541 -0.2761
|
| 27 |
+
15 C10 6.9500 8.7630 28.0490 C.ar 1 541 0.0024
|
| 28 |
+
16 C11 6.3630 8.3480 26.8210 C.ar 1 541 -0.0454
|
| 29 |
+
17 C12 7.1000 7.5410 25.9000 C.ar 1 541 -0.0530
|
| 30 |
+
18 C13 8.4290 7.1440 26.2290 C.ar 1 541 -0.0454
|
| 31 |
+
19 C14 9.0150 7.5610 27.4560 C.ar 1 541 0.0024
|
| 32 |
+
20 C15 7.4850 7.2440 23.4020 C.3 1 541 -0.0491
|
| 33 |
+
21 C16 6.4720 7.1260 24.5820 C.3 1 541 0.0299
|
| 34 |
+
22 C17 5.8210 5.7640 24.7020 C.3 1 541 -0.0818
|
| 35 |
+
23 C18 5.3720 8.1150 24.2160 C.2 1 541 0.1606
|
| 36 |
+
24 O3 4.2370 8.1200 24.6690 O.2 1 541 -0.3706
|
| 37 |
+
25 C19 7.0480 8.4760 22.5840 C.3 1 541 0.0270
|
| 38 |
+
26 C23 5.3680 10.2910 23.1050 C.3 1 541 0.1315
|
| 39 |
+
27 C24 6.3540 11.2770 23.6950 C.2 1 541 0.2245
|
| 40 |
+
28 N2 5.7890 12.2200 24.4480 N.am 1 541 -0.1623
|
| 41 |
+
29 O1 6.5980 13.1710 25.0440 O.3 1 541 -0.2717
|
| 42 |
+
30 O4 7.5600 11.1720 23.4830 O.2 1 541 -0.3944
|
| 43 |
+
31 C25 5.1470 10.5480 21.6170 C.3 1 541 -0.0242
|
| 44 |
+
32 N3 5.8710 8.9460 23.2910 N.am 1 541 -0.2615
|
| 45 |
+
33 H1 12.0929 3.0431 32.3723 H 1 541 0.0608
|
| 46 |
+
34 H2 14.3381 3.8563 31.6168 H 1 541 0.0642
|
| 47 |
+
35 H3 14.5613 6.0528 30.4410 H 1 541 0.0606
|
| 48 |
+
36 H4 12.5407 7.4704 30.0154 H 1 541 0.0653
|
| 49 |
+
37 H5 6.5407 5.3556 32.0123 H 1 541 0.0432
|
| 50 |
+
38 H6 7.3388 4.4798 33.3623 H 1 541 0.0432
|
| 51 |
+
39 H7 7.1016 3.6652 31.7790 H 1 541 0.0432
|
| 52 |
+
40 H8 7.8060 6.9534 30.9825 H 1 541 0.0568
|
| 53 |
+
41 H9 10.6817 8.0814 29.0559 H 1 541 0.0847
|
| 54 |
+
42 H10 10.6199 8.9389 30.6331 H 1 541 0.0847
|
| 55 |
+
43 H11 6.3827 9.3810 28.7355 H 1 541 0.0655
|
| 56 |
+
44 H12 5.3486 8.6463 26.5821 H 1 541 0.0823
|
| 57 |
+
45 H13 8.9939 6.5233 25.5429 H 1 541 0.0823
|
| 58 |
+
46 H14 10.0296 7.2634 27.6948 H 1 541 0.0655
|
| 59 |
+
47 H15 7.4503 6.3393 22.7773 H 1 541 0.0167
|
| 60 |
+
48 H16 8.5055 7.3844 23.7877 H 1 541 0.0167
|
| 61 |
+
49 H17 5.1246 5.7642 25.5535 H 1 541 0.0111
|
| 62 |
+
50 H18 6.5960 5.0000 24.8623 H 1 541 0.0111
|
| 63 |
+
51 H19 5.2694 5.5385 23.7774 H 1 541 0.0111
|
| 64 |
+
52 H20 6.8002 8.1947 21.5499 H 1 541 0.0515
|
| 65 |
+
53 H21 7.8358 9.2437 22.5765 H 1 541 0.0515
|
| 66 |
+
54 H22 4.4063 10.3938 23.6290 H 1 541 0.0800
|
| 67 |
+
55 H23 4.7979 12.2400 24.5800 H 1 541 0.2217
|
| 68 |
+
56 H24 6.0607 13.7728 25.5455 H 1 541 0.2490
|
| 69 |
+
57 H25 4.7648 11.5695 21.4742 H 1 541 0.0277
|
| 70 |
+
58 H26 4.4167 9.8251 21.2245 H 1 541 0.0277
|
| 71 |
+
59 H27 6.1002 10.4347 21.0798 H 1 541 0.0277
|
| 72 |
+
@<TRIPOS>BOND
|
| 73 |
+
1 1 2 ar
|
| 74 |
+
2 6 1 ar
|
| 75 |
+
3 3 2 ar
|
| 76 |
+
4 4 3 ar
|
| 77 |
+
5 5 4 ar
|
| 78 |
+
6 5 6 ar
|
| 79 |
+
7 11 5 ar
|
| 80 |
+
8 6 7 ar
|
| 81 |
+
9 9 7 ar
|
| 82 |
+
10 9 8 1
|
| 83 |
+
11 10 9 ar
|
| 84 |
+
12 11 10 ar
|
| 85 |
+
13 12 11 1
|
| 86 |
+
14 14 12 1
|
| 87 |
+
15 13 14 1
|
| 88 |
+
16 15 13 ar
|
| 89 |
+
17 19 13 ar
|
| 90 |
+
18 16 15 ar
|
| 91 |
+
19 17 16 ar
|
| 92 |
+
20 17 18 ar
|
| 93 |
+
21 21 17 1
|
| 94 |
+
22 18 19 ar
|
| 95 |
+
23 20 21 1
|
| 96 |
+
24 25 20 1
|
| 97 |
+
25 21 22 1
|
| 98 |
+
26 23 21 1
|
| 99 |
+
27 23 24 2
|
| 100 |
+
28 32 23 am
|
| 101 |
+
29 32 25 1
|
| 102 |
+
30 26 27 1
|
| 103 |
+
31 26 31 1
|
| 104 |
+
32 26 32 1
|
| 105 |
+
33 27 28 am
|
| 106 |
+
34 27 30 2
|
| 107 |
+
35 28 29 1
|
| 108 |
+
36 1 33 1
|
| 109 |
+
37 2 34 1
|
| 110 |
+
38 3 35 1
|
| 111 |
+
39 4 36 1
|
| 112 |
+
40 8 37 1
|
| 113 |
+
41 8 38 1
|
| 114 |
+
42 8 39 1
|
| 115 |
+
43 10 40 1
|
| 116 |
+
44 12 41 1
|
| 117 |
+
45 12 42 1
|
| 118 |
+
46 15 43 1
|
| 119 |
+
47 16 44 1
|
| 120 |
+
48 18 45 1
|
| 121 |
+
49 19 46 1
|
| 122 |
+
50 20 47 1
|
| 123 |
+
51 20 48 1
|
| 124 |
+
52 22 49 1
|
| 125 |
+
53 22 50 1
|
| 126 |
+
54 22 51 1
|
| 127 |
+
55 25 52 1
|
| 128 |
+
56 25 53 1
|
| 129 |
+
57 26 54 1
|
| 130 |
+
58 28 55 1
|
| 131 |
+
59 29 56 1
|
| 132 |
+
60 31 57 1
|
| 133 |
+
61 31 58 1
|
| 134 |
+
62 31 59 1
|
| 135 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 136 |
+
1 541 1
|
| 137 |
+
|
2fv5/2fv5_ligand.sdf
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2fv5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.1820 3.9980 31.8670 C 0 0 0 0 0
|
| 6 |
+
13.4570 4.4610 31.4350 C 0 0 0 0 0
|
| 7 |
+
13.5850 5.7120 30.7660 C 0 0 0 0 0
|
| 8 |
+
12.4340 6.5180 30.5220 C 0 0 0 0 0
|
| 9 |
+
11.1420 6.0780 30.9410 C 0 0 0 0 0
|
| 10 |
+
11.0230 4.7940 31.6330 C 0 0 0 0 0
|
| 11 |
+
9.7540 4.3720 32.0370 N 0 0 0 0 0
|
| 12 |
+
7.3200 4.6240 32.2720 C 0 0 0 0 0
|
| 13 |
+
8.6270 5.1200 31.8210 C 0 0 0 0 0
|
| 14 |
+
8.7060 6.3740 31.1540 C 0 0 0 0 0
|
| 15 |
+
9.9750 6.8730 30.7080 C 0 0 0 0 0
|
| 16 |
+
10.0960 8.2300 29.9750 C 0 0 0 0 0
|
| 17 |
+
8.2760 8.3720 28.3810 C 0 0 0 0 0
|
| 18 |
+
8.8120 8.7940 29.6180 O 0 0 0 0 0
|
| 19 |
+
6.9500 8.7630 28.0490 C 0 0 0 0 0
|
| 20 |
+
6.3630 8.3480 26.8210 C 0 0 0 0 0
|
| 21 |
+
7.1000 7.5410 25.9000 C 0 0 0 0 0
|
| 22 |
+
8.4290 7.1440 26.2290 C 0 0 0 0 0
|
| 23 |
+
9.0150 7.5610 27.4560 C 0 0 0 0 0
|
| 24 |
+
7.4850 7.2440 23.4020 C 0 0 0 0 0
|
| 25 |
+
6.4720 7.1260 24.5820 C 0 0 0 0 0
|
| 26 |
+
5.8210 5.7640 24.7020 C 0 0 0 0 0
|
| 27 |
+
5.3720 8.1150 24.2160 C 0 0 0 0 0
|
| 28 |
+
4.2370 8.1200 24.6690 O 0 0 0 0 0
|
| 29 |
+
7.0480 8.4760 22.5840 C 0 0 0 0 0
|
| 30 |
+
5.3680 10.2910 23.1050 C 0 0 0 0 0
|
| 31 |
+
6.3540 11.2770 23.6950 C 0 0 0 0 0
|
| 32 |
+
5.7890 12.2200 24.4480 N 0 0 0 0 0
|
| 33 |
+
6.5980 13.1710 25.0440 O 0 0 0 0 0
|
| 34 |
+
7.5600 11.1720 23.4830 O 0 0 0 0 0
|
| 35 |
+
5.1470 10.5480 21.6170 C 0 0 0 0 0
|
| 36 |
+
5.8710 8.9460 23.2910 N 0 0 0 0 0
|
| 37 |
+
12.0924 3.0378 32.3751 H 0 0 0 0 0
|
| 38 |
+
14.3430 3.8529 31.6178 H 0 0 0 0 0
|
| 39 |
+
14.5667 6.0547 30.4392 H 0 0 0 0 0
|
| 40 |
+
12.5413 7.4756 30.0126 H 0 0 0 0 0
|
| 41 |
+
7.1048 3.6740 31.7829 H 0 0 0 0 0
|
| 42 |
+
7.3400 4.4815 33.3525 H 0 0 0 0 0
|
| 43 |
+
6.5487 5.3498 32.0142 H 0 0 0 0 0
|
| 44 |
+
7.8011 6.9566 30.9815 H 0 0 0 0 0
|
| 45 |
+
10.6535 8.0620 29.0535 H 0 0 0 0 0
|
| 46 |
+
10.5909 8.9293 30.6489 H 0 0 0 0 0
|
| 47 |
+
6.3796 9.3844 28.7393 H 0 0 0 0 0
|
| 48 |
+
5.3430 8.6480 26.5808 H 0 0 0 0 0
|
| 49 |
+
8.9970 6.5199 25.5391 H 0 0 0 0 0
|
| 50 |
+
10.0352 7.2617 27.6961 H 0 0 0 0 0
|
| 51 |
+
7.4816 6.3429 22.7887 H 0 0 0 0 0
|
| 52 |
+
8.5052 7.3567 23.7688 H 0 0 0 0 0
|
| 53 |
+
6.5734 5.0264 24.9812 H 0 0 0 0 0
|
| 54 |
+
5.0445 5.7999 25.4661 H 0 0 0 0 0
|
| 55 |
+
5.3782 5.4888 23.7448 H 0 0 0 0 0
|
| 56 |
+
6.8427 8.2357 21.5408 H 0 0 0 0 0
|
| 57 |
+
7.8284 9.2341 22.5180 H 0 0 0 0 0
|
| 58 |
+
4.4130 10.4132 23.6161 H 0 0 0 0 0
|
| 59 |
+
4.7781 12.2404 24.5826 H 0 0 0 0 0
|
| 60 |
+
6.0550 13.7792 25.5508 H 0 0 0 0 0
|
| 61 |
+
4.7551 11.5555 21.4779 H 0 0 0 0 0
|
| 62 |
+
6.0948 10.4492 21.0878 H 0 0 0 0 0
|
| 63 |
+
4.4339 9.8222 21.2262 H 0 0 0 0 0
|
| 64 |
+
1 2 4 0 0 0
|
| 65 |
+
6 1 4 0 0 0
|
| 66 |
+
3 2 4 0 0 0
|
| 67 |
+
4 3 4 0 0 0
|
| 68 |
+
5 4 4 0 0 0
|
| 69 |
+
5 6 4 0 0 0
|
| 70 |
+
11 5 4 0 0 0
|
| 71 |
+
6 7 4 0 0 0
|
| 72 |
+
9 7 4 0 0 0
|
| 73 |
+
9 8 1 0 0 0
|
| 74 |
+
10 9 4 0 0 0
|
| 75 |
+
11 10 4 0 0 0
|
| 76 |
+
12 11 1 0 0 0
|
| 77 |
+
14 12 1 0 0 0
|
| 78 |
+
13 14 1 0 0 0
|
| 79 |
+
15 13 4 0 0 0
|
| 80 |
+
19 13 4 0 0 0
|
| 81 |
+
16 15 4 0 0 0
|
| 82 |
+
17 16 4 0 0 0
|
| 83 |
+
17 18 4 0 0 0
|
| 84 |
+
21 17 1 0 0 0
|
| 85 |
+
18 19 4 0 0 0
|
| 86 |
+
20 21 1 0 0 0
|
| 87 |
+
25 20 1 0 0 0
|
| 88 |
+
21 22 1 0 0 0
|
| 89 |
+
23 21 1 0 0 0
|
| 90 |
+
23 24 2 0 0 0
|
| 91 |
+
32 23 1 0 0 0
|
| 92 |
+
32 25 1 0 0 0
|
| 93 |
+
26 27 1 0 0 0
|
| 94 |
+
26 31 1 0 0 0
|
| 95 |
+
26 32 1 0 0 0
|
| 96 |
+
27 28 1 0 0 0
|
| 97 |
+
27 30 2 0 0 0
|
| 98 |
+
28 29 1 0 0 0
|
| 99 |
+
1 33 1 0 0 0
|
| 100 |
+
2 34 1 0 0 0
|
| 101 |
+
3 35 1 0 0 0
|
| 102 |
+
4 36 1 0 0 0
|
| 103 |
+
8 37 1 0 0 0
|
| 104 |
+
8 38 1 0 0 0
|
| 105 |
+
8 39 1 0 0 0
|
| 106 |
+
10 40 1 0 0 0
|
| 107 |
+
12 41 1 0 0 0
|
| 108 |
+
12 42 1 0 0 0
|
| 109 |
+
15 43 1 0 0 0
|
| 110 |
+
16 44 1 0 0 0
|
| 111 |
+
18 45 1 0 0 0
|
| 112 |
+
19 46 1 0 0 0
|
| 113 |
+
20 47 1 0 0 0
|
| 114 |
+
20 48 1 0 0 0
|
| 115 |
+
22 49 1 0 0 0
|
| 116 |
+
22 50 1 0 0 0
|
| 117 |
+
22 51 1 0 0 0
|
| 118 |
+
25 52 1 0 0 0
|
| 119 |
+
25 53 1 0 0 0
|
| 120 |
+
26 54 1 0 0 0
|
| 121 |
+
28 55 1 0 0 0
|
| 122 |
+
29 56 1 0 0 0
|
| 123 |
+
31 57 1 0 0 0
|
| 124 |
+
31 58 1 0 0 0
|
| 125 |
+
31 59 1 0 0 0
|
| 126 |
+
M END
|
| 127 |
+
$$$$
|
2fv5/2fv5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2fv5/2fv5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2i6b/2i6b_ligand.mol2
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2i6b_ligand
|
| 7 |
+
54 57 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 5.4310 -2.7960 30.0430 C.ar 1 89I 0.0670
|
| 14 |
+
2 N2 4.4190 -3.0710 29.2520 N.ar 1 89I -0.2746
|
| 15 |
+
3 C3 4.7550 -3.0830 27.9580 C.ar 1 89I 0.0994
|
| 16 |
+
4 C4 5.9930 -2.8350 27.4290 C.ar 1 89I 0.0566
|
| 17 |
+
5 C5 6.9530 -2.5590 28.3860 C.ar 1 89I 0.1319
|
| 18 |
+
6 N6 6.6810 -2.5210 29.6860 N.ar 1 89I -0.2561
|
| 19 |
+
7 C8 6.2730 -2.9550 26.0070 C.ar 1 89I -0.0227
|
| 20 |
+
8 C9 6.2180 -4.2190 25.5030 C.ar 1 89I -0.0650
|
| 21 |
+
9 C10 6.4990 -4.4980 24.1820 C.ar 1 89I -0.0427
|
| 22 |
+
10 C11 6.8320 -3.5190 23.2900 C.ar 1 89I 0.0414
|
| 23 |
+
11 C12 6.8550 -2.2340 23.7990 C.ar 1 89I -0.0427
|
| 24 |
+
12 C13 6.5930 -1.9570 25.1290 C.ar 1 89I -0.0650
|
| 25 |
+
13 C18 0.7700 -3.2230 25.0930 C.ar 1 89I 0.0143
|
| 26 |
+
14 N19 -0.0470 -3.0390 24.0520 N.ar 1 89I -0.2811
|
| 27 |
+
15 C20 0.5830 -2.9290 22.8590 C.ar 1 89I 0.1162
|
| 28 |
+
16 C21 1.9640 -2.9820 22.7140 C.ar 1 89I -0.0132
|
| 29 |
+
17 C22 2.7630 -3.1410 23.8310 C.ar 1 89I -0.0366
|
| 30 |
+
18 C23 2.1300 -3.2900 25.0350 C.ar 1 89I 0.0442
|
| 31 |
+
19 C27 0.6130 -2.5050 20.4470 C.3 1 89I 0.0537
|
| 32 |
+
20 C28 -0.2360 -2.9250 19.2490 C.3 1 89I 0.0679
|
| 33 |
+
21 O29 -1.5580 -2.4180 19.4650 O.3 1 89I -0.3758
|
| 34 |
+
22 C30 -2.1700 -3.0110 20.5860 C.3 1 89I 0.0679
|
| 35 |
+
23 C31 -1.5180 -2.4170 21.8120 C.3 1 89I 0.0537
|
| 36 |
+
24 N32 -0.1540 -2.7770 21.6690 N.pl3 1 89I -0.2885
|
| 37 |
+
25 C41 3.7200 -3.3910 27.0540 C.1 1 89I -0.0417
|
| 38 |
+
26 C42 2.8540 -3.4130 26.1980 C.1 1 89I -0.0533
|
| 39 |
+
27 N43 7.1100 -3.9290 21.9500 N.pl3 1 89I -0.3141
|
| 40 |
+
28 C44 7.6530 -2.9050 21.0350 C.3 1 89I 0.0156
|
| 41 |
+
29 C48 8.0330 -5.0450 22.1150 C.3 1 89I 0.0156
|
| 42 |
+
30 N52 8.2440 -2.2920 27.9870 N.pl3 1 89I -0.3143
|
| 43 |
+
31 H1 5.2229 -2.7931 31.1068 H 1 89I 0.1053
|
| 44 |
+
32 H2 5.9439 -5.0340 26.1631 H 1 89I 0.0589
|
| 45 |
+
33 H3 6.4542 -5.5261 23.8412 H 1 89I 0.0521
|
| 46 |
+
34 H4 7.0870 -1.4124 23.1310 H 1 89I 0.0521
|
| 47 |
+
35 H5 6.6422 -0.9327 25.4804 H 1 89I 0.0589
|
| 48 |
+
36 H6 0.3109 -3.3282 26.0693 H 1 89I 0.0809
|
| 49 |
+
37 H7 2.4123 -2.8991 21.7305 H 1 89I 0.0616
|
| 50 |
+
38 H8 3.8444 -3.1474 23.7563 H 1 89I 0.0721
|
| 51 |
+
39 H9 0.8429 -1.4312 20.3827 H 1 89I 0.0544
|
| 52 |
+
40 H10 1.5503 -3.0806 20.4596 H 1 89I 0.0544
|
| 53 |
+
41 H11 -0.2616 -4.0220 19.1718 H 1 89I 0.0580
|
| 54 |
+
42 H12 0.1828 -2.5020 18.3240 H 1 89I 0.0580
|
| 55 |
+
43 H13 -2.0174 -4.1002 20.5675 H 1 89I 0.0580
|
| 56 |
+
44 H14 -3.2479 -2.7917 20.5879 H 1 89I 0.0580
|
| 57 |
+
45 H15 -1.9437 -2.8465 22.7308 H 1 89I 0.0544
|
| 58 |
+
46 H16 -1.6362 -1.3235 21.8294 H 1 89I 0.0544
|
| 59 |
+
47 H17 7.8201 -3.3509 20.0434 H 1 89I 0.0479
|
| 60 |
+
48 H18 8.6064 -2.5268 21.4323 H 1 89I 0.0479
|
| 61 |
+
49 H19 6.9369 -2.0746 20.9476 H 1 89I 0.0479
|
| 62 |
+
50 H20 7.5949 -5.7847 22.8012 H 1 89I 0.0479
|
| 63 |
+
51 H21 8.9828 -4.6770 22.5304 H 1 89I 0.0479
|
| 64 |
+
52 H22 8.2178 -5.5155 21.1381 H 1 89I 0.0479
|
| 65 |
+
53 H23 8.9679 -2.0850 28.6899 H 1 89I 0.1816
|
| 66 |
+
54 H24 8.4855 -2.2993 26.9857 H 1 89I 0.1816
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 2 1 ar
|
| 69 |
+
2 1 6 ar
|
| 70 |
+
3 3 2 ar
|
| 71 |
+
4 3 4 ar
|
| 72 |
+
5 25 3 1
|
| 73 |
+
6 4 5 ar
|
| 74 |
+
7 4 7 1
|
| 75 |
+
8 5 6 ar
|
| 76 |
+
9 5 30 1
|
| 77 |
+
10 7 8 ar
|
| 78 |
+
11 7 12 ar
|
| 79 |
+
12 8 9 ar
|
| 80 |
+
13 9 10 ar
|
| 81 |
+
14 11 10 ar
|
| 82 |
+
15 10 27 1
|
| 83 |
+
16 12 11 ar
|
| 84 |
+
17 13 14 ar
|
| 85 |
+
18 18 13 ar
|
| 86 |
+
19 14 15 ar
|
| 87 |
+
20 16 15 ar
|
| 88 |
+
21 15 24 1
|
| 89 |
+
22 17 16 ar
|
| 90 |
+
23 18 17 ar
|
| 91 |
+
24 26 18 1
|
| 92 |
+
25 19 20 1
|
| 93 |
+
26 24 19 1
|
| 94 |
+
27 20 21 1
|
| 95 |
+
28 22 21 1
|
| 96 |
+
29 23 22 1
|
| 97 |
+
30 24 23 1
|
| 98 |
+
31 25 26 3
|
| 99 |
+
32 27 28 1
|
| 100 |
+
33 27 29 1
|
| 101 |
+
34 1 31 1
|
| 102 |
+
35 8 32 1
|
| 103 |
+
36 9 33 1
|
| 104 |
+
37 11 34 1
|
| 105 |
+
38 12 35 1
|
| 106 |
+
39 13 36 1
|
| 107 |
+
40 16 37 1
|
| 108 |
+
41 17 38 1
|
| 109 |
+
42 19 39 1
|
| 110 |
+
43 19 40 1
|
| 111 |
+
44 20 41 1
|
| 112 |
+
45 20 42 1
|
| 113 |
+
46 22 43 1
|
| 114 |
+
47 22 44 1
|
| 115 |
+
48 23 45 1
|
| 116 |
+
49 23 46 1
|
| 117 |
+
50 28 47 1
|
| 118 |
+
51 28 48 1
|
| 119 |
+
52 28 49 1
|
| 120 |
+
53 29 50 1
|
| 121 |
+
54 29 51 1
|
| 122 |
+
55 29 52 1
|
| 123 |
+
56 30 53 1
|
| 124 |
+
57 30 54 1
|
| 125 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 126 |
+
1 89I 1
|
| 127 |
+
|
2i6b/2i6b_ligand.sdf
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2i6b_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
54 57 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.4310 -2.7960 30.0430 C 0 0 0 0 0
|
| 6 |
+
4.4190 -3.0710 29.2520 N 0 0 0 0 0
|
| 7 |
+
4.7550 -3.0830 27.9580 C 0 0 0 0 0
|
| 8 |
+
5.9930 -2.8350 27.4290 C 0 0 0 0 0
|
| 9 |
+
6.9530 -2.5590 28.3860 C 0 0 0 0 0
|
| 10 |
+
6.6810 -2.5210 29.6860 N 0 0 0 0 0
|
| 11 |
+
6.2730 -2.9550 26.0070 C 0 0 0 0 0
|
| 12 |
+
6.2180 -4.2190 25.5030 C 0 0 0 0 0
|
| 13 |
+
6.4990 -4.4980 24.1820 C 0 0 0 0 0
|
| 14 |
+
6.8320 -3.5190 23.2900 C 0 0 0 0 0
|
| 15 |
+
6.8550 -2.2340 23.7990 C 0 0 0 0 0
|
| 16 |
+
6.5930 -1.9570 25.1290 C 0 0 0 0 0
|
| 17 |
+
0.7700 -3.2230 25.0930 C 0 0 0 0 0
|
| 18 |
+
-0.0470 -3.0390 24.0520 N 0 0 0 0 0
|
| 19 |
+
0.5830 -2.9290 22.8590 C 0 0 0 0 0
|
| 20 |
+
1.9640 -2.9820 22.7140 C 0 0 0 0 0
|
| 21 |
+
2.7630 -3.1410 23.8310 C 0 0 0 0 0
|
| 22 |
+
2.1300 -3.2900 25.0350 C 0 0 0 0 0
|
| 23 |
+
0.6130 -2.5050 20.4470 C 0 0 0 0 0
|
| 24 |
+
-0.2360 -2.9250 19.2490 C 0 0 0 0 0
|
| 25 |
+
-1.5580 -2.4180 19.4650 O 0 0 0 0 0
|
| 26 |
+
-2.1700 -3.0110 20.5860 C 0 0 0 0 0
|
| 27 |
+
-1.5180 -2.4170 21.8120 C 0 0 0 0 0
|
| 28 |
+
-0.1540 -2.7770 21.6690 N 0 0 0 0 0
|
| 29 |
+
3.7200 -3.3910 27.0540 C 0 0 0 0 0
|
| 30 |
+
2.8540 -3.4130 26.1980 C 0 0 0 0 0
|
| 31 |
+
7.1100 -3.9290 21.9500 N 0 0 0 0 0
|
| 32 |
+
7.6530 -2.9050 21.0350 C 0 0 0 0 0
|
| 33 |
+
8.0330 -5.0450 22.1150 C 0 0 0 0 0
|
| 34 |
+
8.2440 -2.2920 27.9870 N 0 0 0 0 0
|
| 35 |
+
5.2218 -2.7931 31.1127 H 0 0 0 0 0
|
| 36 |
+
5.9423 -5.0385 26.1667 H 0 0 0 0 0
|
| 37 |
+
6.4539 -5.5317 23.8393 H 0 0 0 0 0
|
| 38 |
+
7.0883 -1.4079 23.1273 H 0 0 0 0 0
|
| 39 |
+
6.6425 -0.9270 25.4823 H 0 0 0 0 0
|
| 40 |
+
0.3084 -3.3288 26.0747 H 0 0 0 0 0
|
| 41 |
+
2.4148 -2.8987 21.7251 H 0 0 0 0 0
|
| 42 |
+
3.8504 -3.1474 23.7558 H 0 0 0 0 0
|
| 43 |
+
0.8531 -1.4437 20.3831 H 0 0 0 0 0
|
| 44 |
+
1.5483 -3.0646 20.4587 H 0 0 0 0 0
|
| 45 |
+
-0.2531 -4.0107 19.1537 H 0 0 0 0 0
|
| 46 |
+
0.1813 -2.5249 18.3249 H 0 0 0 0 0
|
| 47 |
+
-2.0418 -4.0933 20.5675 H 0 0 0 0 0
|
| 48 |
+
-3.2425 -2.8164 20.5874 H 0 0 0 0 0
|
| 49 |
+
-1.9535 -2.7901 22.7389 H 0 0 0 0 0
|
| 50 |
+
-1.6605 -1.3385 21.8798 H 0 0 0 0 0
|
| 51 |
+
6.9426 -2.0828 20.9493 H 0 0 0 0 0
|
| 52 |
+
8.5977 -2.5310 21.4298 H 0 0 0 0 0
|
| 53 |
+
7.8181 -3.3480 20.0529 H 0 0 0 0 0
|
| 54 |
+
8.9265 -4.7018 22.6364 H 0 0 0 0 0
|
| 55 |
+
7.5507 -5.8308 22.6964 H 0 0 0 0 0
|
| 56 |
+
8.3095 -5.4341 21.1351 H 0 0 0 0 0
|
| 57 |
+
8.4832 -2.2992 26.9955 H 0 0 0 0 0
|
| 58 |
+
8.9609 -2.0870 28.6831 H 0 0 0 0 0
|
| 59 |
+
2 1 4 0 0 0
|
| 60 |
+
1 6 4 0 0 0
|
| 61 |
+
3 2 4 0 0 0
|
| 62 |
+
3 4 4 0 0 0
|
| 63 |
+
25 3 1 0 0 0
|
| 64 |
+
4 5 4 0 0 0
|
| 65 |
+
4 7 1 0 0 0
|
| 66 |
+
5 6 4 0 0 0
|
| 67 |
+
5 30 1 0 0 0
|
| 68 |
+
7 8 4 0 0 0
|
| 69 |
+
7 12 4 0 0 0
|
| 70 |
+
8 9 4 0 0 0
|
| 71 |
+
9 10 4 0 0 0
|
| 72 |
+
11 10 4 0 0 0
|
| 73 |
+
10 27 1 0 0 0
|
| 74 |
+
12 11 4 0 0 0
|
| 75 |
+
13 14 4 0 0 0
|
| 76 |
+
18 13 4 0 0 0
|
| 77 |
+
14 15 4 0 0 0
|
| 78 |
+
16 15 4 0 0 0
|
| 79 |
+
15 24 1 0 0 0
|
| 80 |
+
17 16 4 0 0 0
|
| 81 |
+
18 17 4 0 0 0
|
| 82 |
+
26 18 1 0 0 0
|
| 83 |
+
19 20 1 0 0 0
|
| 84 |
+
24 19 1 0 0 0
|
| 85 |
+
20 21 1 0 0 0
|
| 86 |
+
22 21 1 0 0 0
|
| 87 |
+
23 22 1 0 0 0
|
| 88 |
+
24 23 1 0 0 0
|
| 89 |
+
25 26 3 0 0 0
|
| 90 |
+
27 28 1 0 0 0
|
| 91 |
+
27 29 1 0 0 0
|
| 92 |
+
1 31 1 0 0 0
|
| 93 |
+
8 32 1 0 0 0
|
| 94 |
+
9 33 1 0 0 0
|
| 95 |
+
11 34 1 0 0 0
|
| 96 |
+
12 35 1 0 0 0
|
| 97 |
+
13 36 1 0 0 0
|
| 98 |
+
16 37 1 0 0 0
|
| 99 |
+
17 38 1 0 0 0
|
| 100 |
+
19 39 1 0 0 0
|
| 101 |
+
19 40 1 0 0 0
|
| 102 |
+
20 41 1 0 0 0
|
| 103 |
+
20 42 1 0 0 0
|
| 104 |
+
22 43 1 0 0 0
|
| 105 |
+
22 44 1 0 0 0
|
| 106 |
+
23 45 1 0 0 0
|
| 107 |
+
23 46 1 0 0 0
|
| 108 |
+
28 47 1 0 0 0
|
| 109 |
+
28 48 1 0 0 0
|
| 110 |
+
28 49 1 0 0 0
|
| 111 |
+
29 50 1 0 0 0
|
| 112 |
+
29 51 1 0 0 0
|
| 113 |
+
29 52 1 0 0 0
|
| 114 |
+
30 53 1 0 0 0
|
| 115 |
+
30 54 1 0 0 0
|
| 116 |
+
M END
|
| 117 |
+
$$$$
|
2i6b/2i6b_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2i6b/2i6b_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2jle/2jle_ligand.mol2
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:02 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2jle_ligand
|
| 7 |
+
31 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -9.1510 -12.9180 15.6940 C.ar 1 I15 0.0800
|
| 14 |
+
2 C2 -8.6760 -12.3830 16.9040 C.ar 1 I15 0.1690
|
| 15 |
+
3 C3 -8.2530 -13.3660 14.7040 C.ar 1 I15 -0.0501
|
| 16 |
+
4 C4 -10.5140 -13.1580 15.1920 C.2 1 I15 0.1350
|
| 17 |
+
5 O5 -9.6080 -11.9700 17.8430 O.3 1 I15 -0.2520
|
| 18 |
+
6 C6 -7.2950 -12.2340 17.1940 C.ar 1 I15 0.1658
|
| 19 |
+
7 N7 -9.1120 -13.8540 13.6780 N.2 1 I15 -0.4010
|
| 20 |
+
8 C8 -6.9170 -13.2410 14.9470 C.ar 1 I15 -0.0757
|
| 21 |
+
9 N9 -10.4600 -13.7180 13.9460 N.pl3 1 I15 -0.2590
|
| 22 |
+
10 C10 -11.7130 -12.8660 15.9620 C.3 1 I15 0.0326
|
| 23 |
+
11 C11 -9.7030 -12.5490 19.1130 C.ar 1 I15 0.1361
|
| 24 |
+
12 C12 -6.3980 -12.6910 16.1630 C.ar 1 I15 -0.0360
|
| 25 |
+
13 C13 -10.1260 -13.8710 19.2030 C.ar 1 I15 0.0144
|
| 26 |
+
14 C14 -9.4440 -11.8010 20.2920 C.ar 1 I15 0.0144
|
| 27 |
+
15 C15 -10.2850 -14.4900 20.3850 C.ar 1 I15 0.0992
|
| 28 |
+
16 C16 -9.6220 -12.4960 21.4870 C.ar 1 I15 0.0992
|
| 29 |
+
17 C17 -9.9900 -13.8290 21.5660 C.ar 1 I15 -0.0022
|
| 30 |
+
18 C18 -10.6340 -15.8570 20.3480 C.1 1 I15 0.1004
|
| 31 |
+
19 C19 -9.4360 -11.7980 22.6850 C.1 1 I15 0.1004
|
| 32 |
+
20 N23 -9.2840 -11.2300 23.6610 N.1 1 I15 -0.3281
|
| 33 |
+
21 F1 -6.8700 -11.6620 18.4390 F 1 I15 -0.1890
|
| 34 |
+
22 N1 -10.9080 -16.9370 20.3200 N.1 1 I15 -0.3281
|
| 35 |
+
23 H1 -6.2182 -13.5721 14.1873 H 1 I15 0.0515
|
| 36 |
+
24 H2 -11.2507 -13.9807 13.3404 H 1 I15 0.2718
|
| 37 |
+
25 H3 -11.4297 -12.4178 16.9258 H 1 I15 0.0589
|
| 38 |
+
26 H4 -12.2701 -13.7975 16.1405 H 1 I15 0.0589
|
| 39 |
+
27 H5 -12.3459 -12.1618 15.4021 H 1 I15 0.0589
|
| 40 |
+
28 H6 -5.3263 -12.6182 16.3085 H 1 I15 0.0576
|
| 41 |
+
29 H7 -10.3339 -14.4190 18.2911 H 1 I15 0.0719
|
| 42 |
+
30 H8 -9.1303 -10.7637 20.2646 H 1 I15 0.0719
|
| 43 |
+
31 H9 -10.0454 -14.3385 22.5212 H 1 I15 0.0736
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 ar
|
| 46 |
+
2 1 3 ar
|
| 47 |
+
3 1 4 2
|
| 48 |
+
4 2 5 1
|
| 49 |
+
5 2 6 ar
|
| 50 |
+
6 3 7 2
|
| 51 |
+
7 3 8 ar
|
| 52 |
+
8 4 9 1
|
| 53 |
+
9 4 10 1
|
| 54 |
+
10 5 11 1
|
| 55 |
+
11 6 12 ar
|
| 56 |
+
12 6 21 1
|
| 57 |
+
13 7 9 1
|
| 58 |
+
14 8 12 ar
|
| 59 |
+
15 11 13 ar
|
| 60 |
+
16 11 14 ar
|
| 61 |
+
17 13 15 ar
|
| 62 |
+
18 14 16 ar
|
| 63 |
+
19 15 17 ar
|
| 64 |
+
20 15 18 1
|
| 65 |
+
21 16 17 ar
|
| 66 |
+
22 16 19 1
|
| 67 |
+
23 18 22 3
|
| 68 |
+
24 19 20 3
|
| 69 |
+
25 8 23 1
|
| 70 |
+
26 9 24 1
|
| 71 |
+
27 10 25 1
|
| 72 |
+
28 10 26 1
|
| 73 |
+
29 10 27 1
|
| 74 |
+
30 12 28 1
|
| 75 |
+
31 13 29 1
|
| 76 |
+
32 14 30 1
|
| 77 |
+
33 17 31 1
|
| 78 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 79 |
+
1 I15 1
|
| 80 |
+
|
2jle/2jle_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2jle_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-9.1510 -12.9180 15.6940 C 0 0 0 0 0
|
| 6 |
+
-8.6760 -12.3830 16.9040 C 0 0 0 0 0
|
| 7 |
+
-8.2530 -13.3660 14.7040 C 0 0 0 0 0
|
| 8 |
+
-10.5140 -13.1580 15.1920 C 0 0 0 0 0
|
| 9 |
+
-9.6080 -11.9700 17.8430 O 0 0 0 0 0
|
| 10 |
+
-7.2950 -12.2340 17.1940 C 0 0 0 0 0
|
| 11 |
+
-9.1120 -13.8540 13.6780 N 0 0 0 0 0
|
| 12 |
+
-6.9170 -13.2410 14.9470 C 0 0 0 0 0
|
| 13 |
+
-10.4600 -13.7180 13.9460 N 0 0 0 0 0
|
| 14 |
+
-11.7130 -12.8660 15.9620 C 0 0 0 0 0
|
| 15 |
+
-9.7030 -12.5490 19.1130 C 0 0 0 0 0
|
| 16 |
+
-6.3980 -12.6910 16.1630 C 0 0 0 0 0
|
| 17 |
+
-10.1260 -13.8710 19.2030 C 0 0 0 0 0
|
| 18 |
+
-9.4440 -11.8010 20.2920 C 0 0 0 0 0
|
| 19 |
+
-10.2850 -14.4900 20.3850 C 0 0 0 0 0
|
| 20 |
+
-9.6220 -12.4960 21.4870 C 0 0 0 0 0
|
| 21 |
+
-9.9900 -13.8290 21.5660 C 0 0 0 0 0
|
| 22 |
+
-10.6340 -15.8570 20.3480 C 0 0 0 0 0
|
| 23 |
+
-9.4360 -11.7980 22.6850 C 0 0 0 0 0
|
| 24 |
+
-9.2840 -11.2300 23.6610 N 0 0 0 0 0
|
| 25 |
+
-6.8700 -11.6620 18.4390 F 0 0 0 0 0
|
| 26 |
+
-10.9080 -16.9370 20.3200 N 0 0 0 0 0
|
| 27 |
+
-6.2143 -13.5739 14.1831 H 0 0 0 0 0
|
| 28 |
+
-11.7016 -13.4471 16.8841 H 0 0 0 0 0
|
| 29 |
+
-11.7396 -11.8029 16.2013 H 0 0 0 0 0
|
| 30 |
+
-12.5931 -13.1299 15.3756 H 0 0 0 0 0
|
| 31 |
+
-5.3203 -12.6178 16.3093 H 0 0 0 0 0
|
| 32 |
+
-10.3350 -14.4221 18.2861 H 0 0 0 0 0
|
| 33 |
+
-9.1286 -10.7580 20.2644 H 0 0 0 0 0
|
| 34 |
+
-10.0457 -14.3413 22.5265 H 0 0 0 0 0
|
| 35 |
+
1 2 4 0 0 0
|
| 36 |
+
1 3 4 0 0 0
|
| 37 |
+
1 4 4 0 0 0
|
| 38 |
+
2 5 1 0 0 0
|
| 39 |
+
2 6 4 0 0 0
|
| 40 |
+
3 7 4 0 0 0
|
| 41 |
+
3 8 4 0 0 0
|
| 42 |
+
4 9 4 0 0 0
|
| 43 |
+
4 10 1 0 0 0
|
| 44 |
+
5 11 1 0 0 0
|
| 45 |
+
6 12 4 0 0 0
|
| 46 |
+
6 21 1 0 0 0
|
| 47 |
+
7 9 4 0 0 0
|
| 48 |
+
8 12 4 0 0 0
|
| 49 |
+
11 13 4 0 0 0
|
| 50 |
+
11 14 4 0 0 0
|
| 51 |
+
13 15 4 0 0 0
|
| 52 |
+
14 16 4 0 0 0
|
| 53 |
+
15 17 4 0 0 0
|
| 54 |
+
15 18 1 0 0 0
|
| 55 |
+
16 17 4 0 0 0
|
| 56 |
+
16 19 1 0 0 0
|
| 57 |
+
18 22 3 0 0 0
|
| 58 |
+
19 20 3 0 0 0
|
| 59 |
+
8 23 1 0 0 0
|
| 60 |
+
10 24 1 0 0 0
|
| 61 |
+
10 25 1 0 0 0
|
| 62 |
+
10 26 1 0 0 0
|
| 63 |
+
12 27 1 0 0 0
|
| 64 |
+
13 28 1 0 0 0
|
| 65 |
+
14 29 1 0 0 0
|
| 66 |
+
17 30 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
2jle/2jle_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2jle/2jle_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2lpr/2lpr_ligand.mol2
ADDED
|
@@ -0,0 +1,126 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:44 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2lpr_ligand
|
| 7 |
+
55 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 13.8500 42.1190 18.2540 N.4 1 ALA 0.2377
|
| 14 |
+
2 CA 14.3830 40.7440 18.0810 C.3 1 ALA 0.0621
|
| 15 |
+
3 C 13.5040 39.5640 18.4510 C.2 1 ALA 0.2264
|
| 16 |
+
4 O 12.7700 39.5060 19.4720 O.2 1 ALA -0.3907
|
| 17 |
+
5 CB 15.6840 40.6310 18.8650 C.3 1 ALA -0.0040
|
| 18 |
+
6 N 13.5890 38.5620 17.5900 N.am 1 ALA -0.2613
|
| 19 |
+
7 CA 12.8050 37.3080 17.7720 C.3 1 ALA 0.1285
|
| 20 |
+
8 C 13.7030 36.1490 17.3620 C.2 1 ALA 0.2061
|
| 21 |
+
9 O 14.5170 36.3700 16.4740 O.2 1 ALA -0.3942
|
| 22 |
+
10 CB 11.5940 37.3810 16.8660 C.3 1 ALA -0.0244
|
| 23 |
+
11 N 13.4980 35.0050 17.9720 N.am 1 PRO -0.2498
|
| 24 |
+
12 CA 14.2260 33.7990 17.6290 C.3 1 PRO 0.1336
|
| 25 |
+
13 C 13.8980 33.3970 16.1940 C.2 1 PRO 0.2010
|
| 26 |
+
14 O 12.7440 33.5680 15.7620 O.2 1 PRO -0.3946
|
| 27 |
+
15 CB 13.5810 32.6990 18.4880 C.3 1 PRO -0.0104
|
| 28 |
+
16 CG 12.7760 33.3970 19.5080 C.3 1 PRO -0.0281
|
| 29 |
+
17 CD 12.4820 34.7900 19.0110 C.3 1 PRO 0.0369
|
| 30 |
+
18 N 14.8430 32.8070 15.4680 N.am 1 B2V -0.2915
|
| 31 |
+
19 CA 14.6410 32.3200 14.0880 C.3 1 B2V 0.0555
|
| 32 |
+
20 CB 15.4800 33.1350 13.0840 C.3 1 B2V -0.0325
|
| 33 |
+
21 CG1 14.9250 34.5250 12.9390 C.3 1 B2V -0.0617
|
| 34 |
+
22 CG2 16.9790 33.2090 13.3780 C.3 1 B2V -0.0617
|
| 35 |
+
23 B 14.9130 30.7900 14.0650 B 1 B2V 0.7166
|
| 36 |
+
24 O1 14.8860 30.1920 12.7180 O.3 1 B2V -0.4967
|
| 37 |
+
25 O2 14.0130 30.0760 15.0060 O.3 1 B2V -0.4967
|
| 38 |
+
26 H1 14.5471 42.7881 17.9671 H 1 ALA 0.2015
|
| 39 |
+
27 H2 13.6182 42.2700 19.2233 H 1 ALA 0.2015
|
| 40 |
+
28 H3 13.0229 42.2323 17.6890 H 1 ALA 0.2015
|
| 41 |
+
29 H4 14.6117 40.6349 17.0106 H 1 ALA 0.1095
|
| 42 |
+
30 H5 16.0951 39.6173 18.7490 H 1 ALA 0.0310
|
| 43 |
+
31 H6 15.4889 40.8279 19.9295 H 1 ALA 0.0310
|
| 44 |
+
32 H7 16.4075 41.3660 18.4827 H 1 ALA 0.0310
|
| 45 |
+
33 H8 14.1939 38.6488 16.7984 H 1 ALA 0.1884
|
| 46 |
+
34 H9 12.4889 37.1937 18.8194 H 1 ALA 0.0797
|
| 47 |
+
35 H10 10.9951 36.4654 16.9800 H 1 ALA 0.0277
|
| 48 |
+
36 H11 11.9232 37.4759 15.8207 H 1 ALA 0.0277
|
| 49 |
+
37 H12 10.9839 38.2546 17.1391 H 1 ALA 0.0277
|
| 50 |
+
38 H13 15.3081 33.9039 17.7963 H 1 PRO 0.0802
|
| 51 |
+
39 H14 14.3572 32.0852 18.9684 H 1 PRO 0.0313
|
| 52 |
+
40 H15 12.9381 32.0575 17.8674 H 1 PRO 0.0313
|
| 53 |
+
41 H16 13.3378 33.4503 20.4522 H 1 PRO 0.0287
|
| 54 |
+
42 H17 11.8333 32.8546 19.6724 H 1 PRO 0.0287
|
| 55 |
+
43 H18 11.4683 34.8508 18.5883 H 1 PRO 0.0524
|
| 56 |
+
44 H19 12.5862 35.5266 19.8212 H 1 PRO 0.0524
|
| 57 |
+
45 H20 15.7454 32.6856 15.8814 H 1 B2V 0.1840
|
| 58 |
+
46 H21 13.5847 32.4720 13.8213 H 1 B2V 0.0434
|
| 59 |
+
47 H22 15.3755 32.6318 12.1114 H 1 B2V 0.0305
|
| 60 |
+
48 H23 15.5357 35.0905 12.2198 H 1 B2V 0.0233
|
| 61 |
+
49 H24 14.9452 35.0316 13.9152 H 1 B2V 0.0233
|
| 62 |
+
50 H25 13.8882 34.4698 12.5759 H 1 B2V 0.0233
|
| 63 |
+
51 H26 17.3826 32.1912 13.4836 H 1 B2V 0.0233
|
| 64 |
+
52 H27 17.1424 33.7669 14.3118 H 1 B2V 0.0233
|
| 65 |
+
53 H28 17.4902 33.7220 12.5501 H 1 B2V 0.0233
|
| 66 |
+
54 H29 15.1667 29.2858 12.7693 H 1 B2V 0.1667
|
| 67 |
+
55 H30 14.0577 30.4892 15.8603 H 1 B2V 0.1667
|
| 68 |
+
@<TRIPOS>BOND
|
| 69 |
+
1 1 2 1
|
| 70 |
+
2 2 3 1
|
| 71 |
+
3 2 5 1
|
| 72 |
+
4 3 4 2
|
| 73 |
+
5 3 6 am
|
| 74 |
+
6 6 7 1
|
| 75 |
+
7 7 8 1
|
| 76 |
+
8 7 10 1
|
| 77 |
+
9 8 9 2
|
| 78 |
+
10 8 11 am
|
| 79 |
+
11 11 12 1
|
| 80 |
+
12 11 17 1
|
| 81 |
+
13 12 13 1
|
| 82 |
+
14 12 15 1
|
| 83 |
+
15 13 14 2
|
| 84 |
+
16 13 18 am
|
| 85 |
+
17 15 16 1
|
| 86 |
+
18 16 17 1
|
| 87 |
+
19 18 19 1
|
| 88 |
+
20 19 20 1
|
| 89 |
+
21 19 23 1
|
| 90 |
+
22 20 21 1
|
| 91 |
+
23 20 22 1
|
| 92 |
+
24 23 24 1
|
| 93 |
+
25 23 25 1
|
| 94 |
+
26 1 26 1
|
| 95 |
+
27 1 27 1
|
| 96 |
+
28 1 28 1
|
| 97 |
+
29 2 29 1
|
| 98 |
+
30 5 30 1
|
| 99 |
+
31 5 31 1
|
| 100 |
+
32 5 32 1
|
| 101 |
+
33 6 33 1
|
| 102 |
+
34 7 34 1
|
| 103 |
+
35 10 35 1
|
| 104 |
+
36 10 36 1
|
| 105 |
+
37 10 37 1
|
| 106 |
+
38 12 38 1
|
| 107 |
+
39 15 39 1
|
| 108 |
+
40 15 40 1
|
| 109 |
+
41 16 41 1
|
| 110 |
+
42 16 42 1
|
| 111 |
+
43 17 43 1
|
| 112 |
+
44 17 44 1
|
| 113 |
+
45 18 45 1
|
| 114 |
+
46 19 46 1
|
| 115 |
+
47 20 47 1
|
| 116 |
+
48 21 48 1
|
| 117 |
+
49 21 49 1
|
| 118 |
+
50 21 50 1
|
| 119 |
+
51 22 51 1
|
| 120 |
+
52 22 52 1
|
| 121 |
+
53 22 53 1
|
| 122 |
+
54 24 54 1
|
| 123 |
+
55 25 55 1
|
| 124 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 125 |
+
1 ALA 1
|
| 126 |
+
|
2lpr/2lpr_ligand.sdf
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2lpr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
55 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
13.8500 42.1190 18.2540 N 0 3 0 0 0
|
| 6 |
+
14.3830 40.7440 18.0810 C 0 0 0 0 0
|
| 7 |
+
13.5040 39.5640 18.4510 C 0 0 0 0 0
|
| 8 |
+
12.7700 39.5060 19.4720 O 0 0 0 0 0
|
| 9 |
+
15.6840 40.6310 18.8650 C 0 0 0 0 0
|
| 10 |
+
13.5890 38.5620 17.5900 N 0 0 0 0 0
|
| 11 |
+
12.8050 37.3080 17.7720 C 0 0 0 0 0
|
| 12 |
+
13.7030 36.1490 17.3620 C 0 0 0 0 0
|
| 13 |
+
14.5170 36.3700 16.4740 O 0 0 0 0 0
|
| 14 |
+
11.5940 37.3810 16.8660 C 0 0 0 0 0
|
| 15 |
+
13.4980 35.0050 17.9720 N 0 0 0 0 0
|
| 16 |
+
14.2260 33.7990 17.6290 C 0 0 0 0 0
|
| 17 |
+
13.8980 33.3970 16.1940 C 0 0 0 0 0
|
| 18 |
+
12.7440 33.5680 15.7620 O 0 0 0 0 0
|
| 19 |
+
13.5810 32.6990 18.4880 C 0 0 0 0 0
|
| 20 |
+
12.7760 33.3970 19.5080 C 0 0 0 0 0
|
| 21 |
+
12.4820 34.7900 19.0110 C 0 0 0 0 0
|
| 22 |
+
14.8430 32.8070 15.4680 N 0 0 0 0 0
|
| 23 |
+
14.6410 32.3200 14.0880 C 0 0 0 0 0
|
| 24 |
+
15.4800 33.1350 13.0840 C 0 0 0 0 0
|
| 25 |
+
14.9250 34.5250 12.9390 C 0 0 0 0 0
|
| 26 |
+
16.9790 33.2090 13.3780 C 0 0 0 0 0
|
| 27 |
+
14.9130 30.7900 14.0650 B 0 0 0 0 0
|
| 28 |
+
14.8860 30.1920 12.7180 O 0 0 0 0 0
|
| 29 |
+
14.0130 30.0760 15.0060 O 0 0 0 0 0
|
| 30 |
+
12.9772 42.2119 17.7344 H 0 0 0 0 0
|
| 31 |
+
13.6779 42.2936 19.2441 H 0 0 0 0 0
|
| 32 |
+
14.5301 42.7928 17.9019 H 0 0 0 0 0
|
| 33 |
+
14.4870 40.6524 16.9998 H 0 0 0 0 0
|
| 34 |
+
15.4657 40.6455 19.9328 H 0 0 0 0 0
|
| 35 |
+
16.1820 39.6963 18.6073 H 0 0 0 0 0
|
| 36 |
+
16.3321 41.4707 18.6139 H 0 0 0 0 0
|
| 37 |
+
14.2060 38.6505 16.7826 H 0 0 0 0 0
|
| 38 |
+
12.4758 37.1742 18.8025 H 0 0 0 0 0
|
| 39 |
+
11.9203 37.5299 15.8367 H 0 0 0 0 0
|
| 40 |
+
11.0307 36.4507 16.9389 H 0 0 0 0 0
|
| 41 |
+
10.9623 38.2147 17.1725 H 0 0 0 0 0
|
| 42 |
+
15.2984 33.9378 17.7660 H 0 0 0 0 0
|
| 43 |
+
14.3378 32.0646 18.9494 H 0 0 0 0 0
|
| 44 |
+
12.9618 32.0378 17.8818 H 0 0 0 0 0
|
| 45 |
+
13.3253 33.4446 20.4483 H 0 0 0 0 0
|
| 46 |
+
11.8443 32.8582 19.6807 H 0 0 0 0 0
|
| 47 |
+
11.4661 34.8916 18.6293 H 0 0 0 0 0
|
| 48 |
+
12.5315 35.5358 19.8044 H 0 0 0 0 0
|
| 49 |
+
15.7635 32.6831 15.8896 H 0 0 0 0 0
|
| 50 |
+
13.6109 32.4717 13.7655 H 0 0 0 0 0
|
| 51 |
+
15.3965 32.5797 12.1498 H 0 0 0 0 0
|
| 52 |
+
13.8976 34.4689 12.5792 H 0 0 0 0 0
|
| 53 |
+
14.9455 35.0258 13.9069 H 0 0 0 0 0
|
| 54 |
+
15.5310 35.0843 12.2262 H 0 0 0 0 0
|
| 55 |
+
17.1344 33.6711 14.3529 H 0 0 0 0 0
|
| 56 |
+
17.3975 32.2026 13.3807 H 0 0 0 0 0
|
| 57 |
+
17.4697 33.8059 12.6092 H 0 0 0 0 0
|
| 58 |
+
15.0613 29.2504 12.7836 H 0 0 0 0 0
|
| 59 |
+
14.1998 29.1349 14.9738 H 0 0 0 0 0
|
| 60 |
+
1 2 1 0 0 0
|
| 61 |
+
2 3 1 0 0 0
|
| 62 |
+
2 5 1 0 0 0
|
| 63 |
+
3 4 2 0 0 0
|
| 64 |
+
3 6 1 0 0 0
|
| 65 |
+
6 7 1 0 0 0
|
| 66 |
+
7 8 1 0 0 0
|
| 67 |
+
7 10 1 0 0 0
|
| 68 |
+
8 9 2 0 0 0
|
| 69 |
+
8 11 1 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
11 17 1 0 0 0
|
| 72 |
+
12 13 1 0 0 0
|
| 73 |
+
12 15 1 0 0 0
|
| 74 |
+
13 14 2 0 0 0
|
| 75 |
+
13 18 1 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
18 19 1 0 0 0
|
| 79 |
+
19 20 1 0 0 0
|
| 80 |
+
19 23 1 0 0 0
|
| 81 |
+
20 21 1 0 0 0
|
| 82 |
+
20 22 1 0 0 0
|
| 83 |
+
23 24 1 0 0 0
|
| 84 |
+
23 25 1 0 0 0
|
| 85 |
+
1 26 1 0 0 0
|
| 86 |
+
1 27 1 0 0 0
|
| 87 |
+
1 28 1 0 0 0
|
| 88 |
+
2 29 1 0 0 0
|
| 89 |
+
5 30 1 0 0 0
|
| 90 |
+
5 31 1 0 0 0
|
| 91 |
+
5 32 1 0 0 0
|
| 92 |
+
6 33 1 0 0 0
|
| 93 |
+
7 34 1 0 0 0
|
| 94 |
+
10 35 1 0 0 0
|
| 95 |
+
10 36 1 0 0 0
|
| 96 |
+
10 37 1 0 0 0
|
| 97 |
+
12 38 1 0 0 0
|
| 98 |
+
15 39 1 0 0 0
|
| 99 |
+
15 40 1 0 0 0
|
| 100 |
+
16 41 1 0 0 0
|
| 101 |
+
16 42 1 0 0 0
|
| 102 |
+
17 43 1 0 0 0
|
| 103 |
+
17 44 1 0 0 0
|
| 104 |
+
18 45 1 0 0 0
|
| 105 |
+
19 46 1 0 0 0
|
| 106 |
+
20 47 1 0 0 0
|
| 107 |
+
21 48 1 0 0 0
|
| 108 |
+
21 49 1 0 0 0
|
| 109 |
+
21 50 1 0 0 0
|
| 110 |
+
22 51 1 0 0 0
|
| 111 |
+
22 52 1 0 0 0
|
| 112 |
+
22 53 1 0 0 0
|
| 113 |
+
24 54 1 0 0 0
|
| 114 |
+
25 55 1 0 0 0
|
| 115 |
+
M END
|
| 116 |
+
$$$$
|
2lpr/2lpr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2lpr/2lpr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2y76/2y76_ligand.mol2
ADDED
|
@@ -0,0 +1,128 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:05 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2y76_ligand
|
| 7 |
+
54 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAO 5.1690 15.2480 28.8970 C.ar 1 CB7 -0.0643
|
| 14 |
+
2 CBB 4.6510 14.3430 29.8240 C.ar 1 CB7 -0.0321
|
| 15 |
+
3 CAK 4.4460 13.0150 29.6800 C.2 1 CB7 -0.0627
|
| 16 |
+
4 CAG 3.9260 12.3470 30.7200 C.2 1 CB7 -0.0043
|
| 17 |
+
5 SAU 3.6590 13.4770 31.9440 S.3 1 CB7 -0.0420
|
| 18 |
+
6 CBD 4.2500 14.8220 31.0880 C.ar 1 CB7 0.0317
|
| 19 |
+
7 CAM 4.3840 16.1690 31.4200 C.ar 1 CB7 -0.0548
|
| 20 |
+
8 CAI 4.9060 17.0580 30.4770 C.ar 1 CB7 -0.0661
|
| 21 |
+
9 CAZ 5.3140 16.5970 29.2200 C.ar 1 CB7 -0.0441
|
| 22 |
+
10 CAQ 5.8730 17.5650 28.1720 C.3 1 CB7 0.0024
|
| 23 |
+
11 CAW 7.1700 18.2480 28.5730 C.2 1 CB7 -0.0011
|
| 24 |
+
12 CBG 7.1020 19.7270 29.0020 C.3 1 CB7 0.0441
|
| 25 |
+
13 CAV 5.8770 20.0850 29.8470 C.2 1 CB7 -0.0115
|
| 26 |
+
14 OAB 6.0140 20.1240 31.0870 O.co2 1 CB7 -0.5786
|
| 27 |
+
15 OAA 4.8470 20.3900 29.2110 O.co2 1 CB7 -0.5786
|
| 28 |
+
16 OAE 7.0080 20.4830 27.7810 O.3 1 CB7 -0.4714
|
| 29 |
+
17 CAR 8.3610 20.1340 29.7780 C.3 1 CB7 -0.0478
|
| 30 |
+
18 CBE 9.5740 19.8260 28.9090 C.3 1 CB7 0.0966
|
| 31 |
+
19 OAC 10.7390 20.3920 29.5220 O.3 1 CB7 -0.3857
|
| 32 |
+
20 CBF 9.7390 18.3030 28.7530 C.3 1 CB7 0.1931
|
| 33 |
+
21 OAD 10.6040 17.9590 27.6630 O.3 1 CB7 -0.3540
|
| 34 |
+
22 CAX 8.4140 17.6370 28.4280 C.2 1 CB7 0.2017
|
| 35 |
+
23 OAS 8.5200 16.3540 28.0440 O.3 1 CB7 -0.2250
|
| 36 |
+
24 CAP 8.6700 15.6330 29.3450 C.3 1 CB7 0.1315
|
| 37 |
+
25 CAY 8.2970 14.2920 29.5510 C.ar 1 CB7 -0.0174
|
| 38 |
+
26 CAN 8.4450 13.6590 30.7850 C.ar 1 CB7 -0.0633
|
| 39 |
+
27 CBA 8.0720 12.3250 30.9730 C.ar 1 CB7 -0.0324
|
| 40 |
+
28 CAJ 8.1470 11.5600 32.0870 C.2 1 CB7 -0.0628
|
| 41 |
+
29 CAF 7.7090 10.2990 31.9840 C.2 1 CB7 -0.0044
|
| 42 |
+
30 SAT 7.1870 10.1180 30.3840 S.3 1 CB7 -0.0422
|
| 43 |
+
31 CBC 7.5420 11.6420 29.8820 C.ar 1 CB7 0.0314
|
| 44 |
+
32 CAL 7.3840 12.2610 28.6690 C.ar 1 CB7 -0.0551
|
| 45 |
+
33 CAH 7.7620 13.5800 28.5030 C.ar 1 CB7 -0.0651
|
| 46 |
+
34 H 5.4640 14.8964 27.9083 H 1 CB7 0.0501
|
| 47 |
+
35 H 4.6949 12.5041 28.7499 H 1 CB7 0.0419
|
| 48 |
+
36 H 3.7160 11.2784 30.7658 H 1 CB7 0.0797
|
| 49 |
+
37 H 4.0845 16.5254 32.4056 H 1 CB7 0.0557
|
| 50 |
+
38 H 4.9960 18.1164 30.7216 H 1 CB7 0.0521
|
| 51 |
+
39 H 5.1290 18.3495 28.0335 H 1 CB7 0.0549
|
| 52 |
+
40 H 6.0844 16.9792 27.2774 H 1 CB7 0.0549
|
| 53 |
+
41 H 6.1985 20.2477 27.3218 H 1 CB7 0.1783
|
| 54 |
+
42 H 8.4200 19.5800 30.7148 H 1 CB7 0.0103
|
| 55 |
+
43 H 8.3289 21.1976 30.0143 H 1 CB7 0.0103
|
| 56 |
+
44 H 9.4370 20.2590 27.9181 H 1 CB7 0.0659
|
| 57 |
+
45 H 11.5085 20.2023 28.9802 H 1 CB7 0.2103
|
| 58 |
+
46 H 10.1492 17.9648 29.7045 H 1 CB7 0.1076
|
| 59 |
+
47 H 10.6774 17.0037 27.6034 H 1 CB7 0.2175
|
| 60 |
+
48 H 7.9871 16.1748 29.9993 H 1 CB7 0.0830
|
| 61 |
+
49 H 9.7513 15.6043 29.4797 H 1 CB7 0.0830
|
| 62 |
+
50 H 8.8615 14.2180 31.6229 H 1 CB7 0.0498
|
| 63 |
+
51 H 8.5449 11.9517 33.0231 H 1 CB7 0.0419
|
| 64 |
+
52 H 7.6920 9.5436 32.7696 H 1 CB7 0.0797
|
| 65 |
+
53 H 6.9579 11.7098 27.8307 H 1 CB7 0.0557
|
| 66 |
+
54 H 7.6350 14.0603 27.5328 H 1 CB7 0.0518
|
| 67 |
+
@<TRIPOS>BOND
|
| 68 |
+
1 1 2 ar
|
| 69 |
+
2 1 9 ar
|
| 70 |
+
3 2 3 1
|
| 71 |
+
4 2 6 ar
|
| 72 |
+
5 3 4 2
|
| 73 |
+
6 4 5 1
|
| 74 |
+
7 5 6 1
|
| 75 |
+
8 6 7 ar
|
| 76 |
+
9 7 8 ar
|
| 77 |
+
10 8 9 ar
|
| 78 |
+
11 9 10 1
|
| 79 |
+
12 10 11 1
|
| 80 |
+
13 11 12 1
|
| 81 |
+
14 11 22 2
|
| 82 |
+
15 12 13 1
|
| 83 |
+
16 12 16 1
|
| 84 |
+
17 12 17 1
|
| 85 |
+
18 13 14 ar
|
| 86 |
+
19 13 15 ar
|
| 87 |
+
20 17 18 1
|
| 88 |
+
21 18 19 1
|
| 89 |
+
22 18 20 1
|
| 90 |
+
23 20 21 1
|
| 91 |
+
24 20 22 1
|
| 92 |
+
25 22 23 1
|
| 93 |
+
26 23 24 1
|
| 94 |
+
27 24 25 1
|
| 95 |
+
28 25 26 ar
|
| 96 |
+
29 25 33 ar
|
| 97 |
+
30 26 27 ar
|
| 98 |
+
31 27 28 1
|
| 99 |
+
32 27 31 ar
|
| 100 |
+
33 28 29 2
|
| 101 |
+
34 29 30 1
|
| 102 |
+
35 30 31 1
|
| 103 |
+
36 31 32 ar
|
| 104 |
+
37 32 33 ar
|
| 105 |
+
38 1 34 1
|
| 106 |
+
39 3 35 1
|
| 107 |
+
40 4 36 1
|
| 108 |
+
41 7 37 1
|
| 109 |
+
42 8 38 1
|
| 110 |
+
43 10 39 1
|
| 111 |
+
44 10 40 1
|
| 112 |
+
45 16 41 1
|
| 113 |
+
46 17 42 1
|
| 114 |
+
47 17 43 1
|
| 115 |
+
48 18 44 1
|
| 116 |
+
49 19 45 1
|
| 117 |
+
50 20 46 1
|
| 118 |
+
51 21 47 1
|
| 119 |
+
52 24 48 1
|
| 120 |
+
53 24 49 1
|
| 121 |
+
54 26 50 1
|
| 122 |
+
55 28 51 1
|
| 123 |
+
56 29 52 1
|
| 124 |
+
57 32 53 1
|
| 125 |
+
58 33 54 1
|
| 126 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 127 |
+
1 CB7 1
|
| 128 |
+
|
2y76/2y76_ligand.sdf
ADDED
|
@@ -0,0 +1,120 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2y76_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
55 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.1690 15.2480 28.8970 C 0 0 0 0 0
|
| 6 |
+
4.6510 14.3430 29.8240 C 0 0 0 0 0
|
| 7 |
+
4.4460 13.0150 29.6800 C 0 0 0 0 0
|
| 8 |
+
3.9260 12.3470 30.7200 C 0 0 0 0 0
|
| 9 |
+
3.6590 13.4770 31.9440 S 0 0 0 0 0
|
| 10 |
+
4.2500 14.8220 31.0880 C 0 0 0 0 0
|
| 11 |
+
4.3840 16.1690 31.4200 C 0 0 0 0 0
|
| 12 |
+
4.9060 17.0580 30.4770 C 0 0 0 0 0
|
| 13 |
+
5.3140 16.5970 29.2200 C 0 0 0 0 0
|
| 14 |
+
5.8730 17.5650 28.1720 C 0 0 0 0 0
|
| 15 |
+
7.1700 18.2480 28.5730 C 0 0 0 0 0
|
| 16 |
+
7.1020 19.7270 29.0020 C 0 0 0 0 0
|
| 17 |
+
5.8770 20.0850 29.8470 C 0 0 0 0 0
|
| 18 |
+
6.0140 20.1240 31.0870 O 0 0 0 0 0
|
| 19 |
+
4.8470 20.3900 29.2110 O 0 0 0 0 0
|
| 20 |
+
7.0080 20.4830 27.7810 O 0 0 0 0 0
|
| 21 |
+
8.3610 20.1340 29.7780 C 0 0 0 0 0
|
| 22 |
+
9.5740 19.8260 28.9090 C 0 0 0 0 0
|
| 23 |
+
10.7390 20.3920 29.5220 O 0 0 0 0 0
|
| 24 |
+
9.7390 18.3030 28.7530 C 0 0 0 0 0
|
| 25 |
+
10.6040 17.9590 27.6630 O 0 0 0 0 0
|
| 26 |
+
8.4140 17.6370 28.4280 C 0 0 0 0 0
|
| 27 |
+
8.5200 16.3540 28.0440 O 0 0 0 0 0
|
| 28 |
+
8.6700 15.6330 29.3450 C 0 0 0 0 0
|
| 29 |
+
8.2970 14.2920 29.5510 C 0 0 0 0 0
|
| 30 |
+
8.4450 13.6590 30.7850 C 0 0 0 0 0
|
| 31 |
+
8.0720 12.3250 30.9730 C 0 0 0 0 0
|
| 32 |
+
8.1470 11.5600 32.0870 C 0 0 0 0 0
|
| 33 |
+
7.7090 10.2990 31.9840 C 0 0 0 0 0
|
| 34 |
+
7.1870 10.1180 30.3840 S 0 0 0 0 0
|
| 35 |
+
7.5420 11.6420 29.8820 C 0 0 0 0 0
|
| 36 |
+
7.3840 12.2610 28.6690 C 0 0 0 0 0
|
| 37 |
+
7.7620 13.5800 28.5030 C 0 0 0 0 0
|
| 38 |
+
5.4640 14.8964 27.9083 H 0 0 0 0 0
|
| 39 |
+
4.6949 12.5041 28.7499 H 0 0 0 0 0
|
| 40 |
+
3.7160 11.2784 30.7658 H 0 0 0 0 0
|
| 41 |
+
4.0845 16.5254 32.4056 H 0 0 0 0 0
|
| 42 |
+
4.9960 18.1164 30.7216 H 0 0 0 0 0
|
| 43 |
+
5.1290 18.3495 28.0335 H 0 0 0 0 0
|
| 44 |
+
6.0844 16.9792 27.2774 H 0 0 0 0 0
|
| 45 |
+
5.0055 20.2716 28.2716 H 0 0 0 0 0
|
| 46 |
+
6.9623 21.4192 27.9883 H 0 0 0 0 0
|
| 47 |
+
8.4200 19.5800 30.7148 H 0 0 0 0 0
|
| 48 |
+
8.3289 21.1976 30.0143 H 0 0 0 0 0
|
| 49 |
+
9.4370 20.2590 27.9181 H 0 0 0 0 0
|
| 50 |
+
11.5085 20.2023 28.9802 H 0 0 0 0 0
|
| 51 |
+
10.1492 17.9648 29.7045 H 0 0 0 0 0
|
| 52 |
+
10.6774 17.0037 27.6034 H 0 0 0 0 0
|
| 53 |
+
7.9871 16.1748 29.9993 H 0 0 0 0 0
|
| 54 |
+
9.7513 15.6043 29.4797 H 0 0 0 0 0
|
| 55 |
+
8.8615 14.2180 31.6229 H 0 0 0 0 0
|
| 56 |
+
8.5449 11.9517 33.0231 H 0 0 0 0 0
|
| 57 |
+
7.6920 9.5436 32.7696 H 0 0 0 0 0
|
| 58 |
+
6.9579 11.7098 27.8307 H 0 0 0 0 0
|
| 59 |
+
7.6350 14.0603 27.5328 H 0 0 0 0 0
|
| 60 |
+
1 2 4 0 0 0
|
| 61 |
+
1 9 4 0 0 0
|
| 62 |
+
2 3 4 0 0 0
|
| 63 |
+
2 6 4 0 0 0
|
| 64 |
+
3 4 4 0 0 0
|
| 65 |
+
4 5 4 0 0 0
|
| 66 |
+
5 6 4 0 0 0
|
| 67 |
+
6 7 4 0 0 0
|
| 68 |
+
7 8 4 0 0 0
|
| 69 |
+
8 9 4 0 0 0
|
| 70 |
+
9 10 1 0 0 0
|
| 71 |
+
10 11 1 0 0 0
|
| 72 |
+
11 12 1 0 0 0
|
| 73 |
+
11 22 2 0 0 0
|
| 74 |
+
12 13 1 0 0 0
|
| 75 |
+
12 16 1 0 0 0
|
| 76 |
+
12 17 1 0 0 0
|
| 77 |
+
13 14 2 0 0 0
|
| 78 |
+
13 15 1 0 0 0
|
| 79 |
+
17 18 1 0 0 0
|
| 80 |
+
18 19 1 0 0 0
|
| 81 |
+
18 20 1 0 0 0
|
| 82 |
+
20 21 1 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 |
+
24 25 1 0 0 0
|
| 87 |
+
25 26 4 0 0 0
|
| 88 |
+
25 33 4 0 0 0
|
| 89 |
+
26 27 4 0 0 0
|
| 90 |
+
27 28 4 0 0 0
|
| 91 |
+
27 31 4 0 0 0
|
| 92 |
+
28 29 4 0 0 0
|
| 93 |
+
29 30 4 0 0 0
|
| 94 |
+
30 31 4 0 0 0
|
| 95 |
+
31 32 4 0 0 0
|
| 96 |
+
32 33 4 0 0 0
|
| 97 |
+
1 34 1 0 0 0
|
| 98 |
+
3 35 1 0 0 0
|
| 99 |
+
4 36 1 0 0 0
|
| 100 |
+
7 37 1 0 0 0
|
| 101 |
+
8 38 1 0 0 0
|
| 102 |
+
10 39 1 0 0 0
|
| 103 |
+
10 40 1 0 0 0
|
| 104 |
+
15 41 1 0 0 0
|
| 105 |
+
16 42 1 0 0 0
|
| 106 |
+
17 43 1 0 0 0
|
| 107 |
+
17 44 1 0 0 0
|
| 108 |
+
18 45 1 0 0 0
|
| 109 |
+
19 46 1 0 0 0
|
| 110 |
+
20 47 1 0 0 0
|
| 111 |
+
21 48 1 0 0 0
|
| 112 |
+
24 49 1 0 0 0
|
| 113 |
+
24 50 1 0 0 0
|
| 114 |
+
26 51 1 0 0 0
|
| 115 |
+
28 52 1 0 0 0
|
| 116 |
+
29 53 1 0 0 0
|
| 117 |
+
32 54 1 0 0 0
|
| 118 |
+
33 55 1 0 0 0
|
| 119 |
+
M END
|
| 120 |
+
$$$$
|
2y76/2y76_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2y76/2y76_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yi0/2yi0_ligand.mol2
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:13:10 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2yi0_ligand
|
| 7 |
+
33 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 30.1230 9.0240 28.0130 N.2 1 YI0 -0.1418
|
| 14 |
+
2 N2 30.0090 9.9180 27.0770 N.2 1 YI0 -0.1881
|
| 15 |
+
3 C3 30.8210 9.6080 26.0270 C.2 1 YI0 0.0871
|
| 16 |
+
4 C4 31.6090 8.4490 26.1710 C.2 1 YI0 0.0775
|
| 17 |
+
5 C6 30.8820 10.4360 24.8480 C.ar 1 YI0 0.0131
|
| 18 |
+
6 C7 32.5560 7.8240 25.3410 C.ar 1 YI0 -0.0025
|
| 19 |
+
7 C12 32.2050 7.4140 24.0780 C.ar 1 YI0 -0.0552
|
| 20 |
+
8 C13 33.0390 6.8120 23.1840 C.ar 1 YI0 -0.0270
|
| 21 |
+
9 C14 34.3760 6.6920 23.5110 C.ar 1 YI0 0.0970
|
| 22 |
+
10 C15 34.8020 7.0880 24.7700 C.ar 1 YI0 -0.0270
|
| 23 |
+
11 C16 33.8940 7.6470 25.6490 C.ar 1 YI0 -0.0552
|
| 24 |
+
12 C21 29.7440 10.8380 24.1780 C.ar 1 YI0 0.0884
|
| 25 |
+
13 C22 29.7380 11.5920 22.9570 C.ar 1 YI0 -0.0051
|
| 26 |
+
14 C23 31.0040 12.0830 22.5960 C.ar 1 YI0 0.0924
|
| 27 |
+
15 C24 32.1320 11.6890 23.3220 C.ar 1 YI0 0.0548
|
| 28 |
+
16 C25 32.1590 10.9080 24.4240 C.ar 1 YI0 -0.0582
|
| 29 |
+
17 O29 31.1400 12.7290 21.4090 O.3 1 YI0 -0.3355
|
| 30 |
+
18 O30 28.5370 10.4350 24.6060 O.3 1 YI0 -0.3342
|
| 31 |
+
19 O33 35.3390 6.1070 22.7550 O.3 1 YI0 -0.3171
|
| 32 |
+
20 S1 31.1670 7.8150 27.7500 S.3 1 YI0 0.0539
|
| 33 |
+
21 C34 34.9620 5.7450 21.4020 C.3 1 YI0 0.0610
|
| 34 |
+
22 CL 33.7210 12.3740 22.7910 Cl 1 YI0 -0.0884
|
| 35 |
+
23 H1 31.1805 7.5831 23.7668 H 1 YI0 0.0630
|
| 36 |
+
24 H2 32.6626 6.4365 22.2394 H 1 YI0 0.0561
|
| 37 |
+
25 H3 35.8381 6.9602 25.0620 H 1 YI0 0.0561
|
| 38 |
+
26 H4 34.2457 7.9615 26.6249 H 1 YI0 0.0630
|
| 39 |
+
27 H5 28.8434 11.7659 22.3701 H 1 YI0 0.0459
|
| 40 |
+
28 H6 33.0773 10.6602 24.9439 H 1 YI0 0.0545
|
| 41 |
+
29 H7 30.2800 12.9213 21.0541 H 1 YI0 0.2483
|
| 42 |
+
30 H8 27.9866 11.1942 24.7586 H 1 YI0 0.2491
|
| 43 |
+
31 H9 35.8208 5.2826 20.8934 H 1 YI0 0.0581
|
| 44 |
+
32 H10 34.6533 6.6471 20.8535 H 1 YI0 0.0581
|
| 45 |
+
33 H11 34.1261 5.0306 21.4329 H 1 YI0 0.0581
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 2 2
|
| 48 |
+
2 1 20 1
|
| 49 |
+
3 2 3 1
|
| 50 |
+
4 3 4 2
|
| 51 |
+
5 3 5 1
|
| 52 |
+
6 4 6 1
|
| 53 |
+
7 4 20 1
|
| 54 |
+
8 5 12 ar
|
| 55 |
+
9 5 16 ar
|
| 56 |
+
10 6 7 ar
|
| 57 |
+
11 6 11 ar
|
| 58 |
+
12 7 8 ar
|
| 59 |
+
13 8 9 ar
|
| 60 |
+
14 9 10 ar
|
| 61 |
+
15 9 19 1
|
| 62 |
+
16 10 11 ar
|
| 63 |
+
17 12 13 ar
|
| 64 |
+
18 12 18 1
|
| 65 |
+
19 13 14 ar
|
| 66 |
+
20 14 15 ar
|
| 67 |
+
21 14 17 1
|
| 68 |
+
22 15 16 ar
|
| 69 |
+
23 15 22 1
|
| 70 |
+
24 19 21 1
|
| 71 |
+
25 7 23 1
|
| 72 |
+
26 8 24 1
|
| 73 |
+
27 10 25 1
|
| 74 |
+
28 11 26 1
|
| 75 |
+
29 13 27 1
|
| 76 |
+
30 16 28 1
|
| 77 |
+
31 17 29 1
|
| 78 |
+
32 18 30 1
|
| 79 |
+
33 21 31 1
|
| 80 |
+
34 21 32 1
|
| 81 |
+
35 21 33 1
|
| 82 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 83 |
+
1 YI0 1
|
| 84 |
+
|
2yi0/2yi0_ligand.sdf
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2yi0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.1230 9.0240 28.0130 N 0 0 0 0 0
|
| 6 |
+
30.0090 9.9180 27.0770 N 0 0 0 0 0
|
| 7 |
+
30.8210 9.6080 26.0270 C 0 0 0 0 0
|
| 8 |
+
31.6090 8.4490 26.1710 C 0 0 0 0 0
|
| 9 |
+
30.8820 10.4360 24.8480 C 0 0 0 0 0
|
| 10 |
+
32.5560 7.8240 25.3410 C 0 0 0 0 0
|
| 11 |
+
32.2050 7.4140 24.0780 C 0 0 0 0 0
|
| 12 |
+
33.0390 6.8120 23.1840 C 0 0 0 0 0
|
| 13 |
+
34.3760 6.6920 23.5110 C 0 0 0 0 0
|
| 14 |
+
34.8020 7.0880 24.7700 C 0 0 0 0 0
|
| 15 |
+
33.8940 7.6470 25.6490 C 0 0 0 0 0
|
| 16 |
+
29.7440 10.8380 24.1780 C 0 0 0 0 0
|
| 17 |
+
29.7380 11.5920 22.9570 C 0 0 0 0 0
|
| 18 |
+
31.0040 12.0830 22.5960 C 0 0 0 0 0
|
| 19 |
+
32.1320 11.6890 23.3220 C 0 0 0 0 0
|
| 20 |
+
32.1590 10.9080 24.4240 C 0 0 0 0 0
|
| 21 |
+
31.1400 12.7290 21.4090 O 0 0 0 0 0
|
| 22 |
+
28.5370 10.4350 24.6060 O 0 0 0 0 0
|
| 23 |
+
35.3390 6.1070 22.7550 O 0 0 0 0 0
|
| 24 |
+
31.1670 7.8150 27.7500 S 0 0 0 0 0
|
| 25 |
+
34.9620 5.7450 21.4020 C 0 0 0 0 0
|
| 26 |
+
33.7210 12.3740 22.7910 Cl 0 0 0 0 0
|
| 27 |
+
31.1748 7.5841 23.7650 H 0 0 0 0 0
|
| 28 |
+
32.6605 6.4344 22.2341 H 0 0 0 0 0
|
| 29 |
+
35.8438 6.9594 25.0636 H 0 0 0 0 0
|
| 30 |
+
34.2477 7.9632 26.6303 H 0 0 0 0 0
|
| 31 |
+
28.8384 11.7669 22.3668 H 0 0 0 0 0
|
| 32 |
+
33.0824 10.6588 24.9468 H 0 0 0 0 0
|
| 33 |
+
32.0528 13.0053 21.2991 H 0 0 0 0 0
|
| 34 |
+
27.8577 10.8001 24.0343 H 0 0 0 0 0
|
| 35 |
+
34.1337 5.0372 21.4340 H 0 0 0 0 0
|
| 36 |
+
34.6563 6.6397 20.8597 H 0 0 0 0 0
|
| 37 |
+
35.8137 5.2870 20.8991 H 0 0 0 0 0
|
| 38 |
+
1 2 4 0 0 0
|
| 39 |
+
1 20 4 0 0 0
|
| 40 |
+
2 3 4 0 0 0
|
| 41 |
+
3 4 4 0 0 0
|
| 42 |
+
3 5 1 0 0 0
|
| 43 |
+
4 6 1 0 0 0
|
| 44 |
+
4 20 4 0 0 0
|
| 45 |
+
5 12 4 0 0 0
|
| 46 |
+
5 16 4 0 0 0
|
| 47 |
+
6 7 4 0 0 0
|
| 48 |
+
6 11 4 0 0 0
|
| 49 |
+
7 8 4 0 0 0
|
| 50 |
+
8 9 4 0 0 0
|
| 51 |
+
9 10 4 0 0 0
|
| 52 |
+
9 19 1 0 0 0
|
| 53 |
+
10 11 4 0 0 0
|
| 54 |
+
12 13 4 0 0 0
|
| 55 |
+
12 18 1 0 0 0
|
| 56 |
+
13 14 4 0 0 0
|
| 57 |
+
14 15 4 0 0 0
|
| 58 |
+
14 17 1 0 0 0
|
| 59 |
+
15 16 4 0 0 0
|
| 60 |
+
15 22 1 0 0 0
|
| 61 |
+
19 21 1 0 0 0
|
| 62 |
+
7 23 1 0 0 0
|
| 63 |
+
8 24 1 0 0 0
|
| 64 |
+
10 25 1 0 0 0
|
| 65 |
+
11 26 1 0 0 0
|
| 66 |
+
13 27 1 0 0 0
|
| 67 |
+
16 28 1 0 0 0
|
| 68 |
+
17 29 1 0 0 0
|
| 69 |
+
18 30 1 0 0 0
|
| 70 |
+
21 31 1 0 0 0
|
| 71 |
+
21 32 1 0 0 0
|
| 72 |
+
21 33 1 0 0 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
2yi0/2yi0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2yi0/2yi0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
3c5u/3c5u_ligand.mol2
ADDED
|
@@ -0,0 +1,101 @@
|
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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 21:12:59 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
3c5u_ligand
|
| 7 |
+
41 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C13 -7.5490 36.2130 41.5110 C.ar 1 P41 0.0494
|
| 14 |
+
2 C18 -8.0580 30.8800 39.4460 C.3 1 P41 -0.0412
|
| 15 |
+
3 C17 -5.7630 31.9330 38.6910 C.3 1 P41 -0.0412
|
| 16 |
+
4 C16 -7.1170 33.8460 40.9230 C.2 1 P41 0.1860
|
| 17 |
+
5 C15 -8.3420 39.8800 41.5020 C.2 1 P41 0.1485
|
| 18 |
+
6 C19 -6.7710 31.5920 39.8050 C.3 1 P41 0.0407
|
| 19 |
+
7 C11 -7.7210 35.8460 40.1600 C.ar 1 P41 0.0111
|
| 20 |
+
8 C12 -11.3310 40.8130 40.3850 C.ar 1 P41 0.1354
|
| 21 |
+
9 C1 -10.6740 42.4640 38.2920 C.ar 1 P41 -0.0697
|
| 22 |
+
10 C2 -11.9630 41.9510 38.4260 C.ar 1 P41 -0.0676
|
| 23 |
+
11 C3 -9.6920 42.1490 39.2040 C.ar 1 P41 -0.0612
|
| 24 |
+
12 C4 -8.3250 38.1710 39.7300 C.ar 1 P41 -0.0652
|
| 25 |
+
13 C5 -8.0990 36.8530 39.2400 C.ar 1 P41 -0.0625
|
| 26 |
+
14 C6 -12.2990 41.1270 39.4620 C.ar 1 P41 -0.0317
|
| 27 |
+
15 C7 -7.7380 37.5170 41.9880 C.ar 1 P41 -0.0435
|
| 28 |
+
16 C8 -7.7640 41.5640 42.8160 C.2 1 P41 0.1650
|
| 29 |
+
17 C9 -8.1740 38.5020 41.0800 C.ar 1 P41 0.0047
|
| 30 |
+
18 C10 -10.0270 41.2980 40.2410 C.ar 1 P41 0.0122
|
| 31 |
+
19 C14 -9.0230 41.0370 41.2050 C.2 1 P41 0.0528
|
| 32 |
+
20 N20 -8.6610 42.0900 42.0510 N.2 1 P41 -0.2956
|
| 33 |
+
21 N21 -7.4690 34.5040 39.8470 N.2 1 P41 -0.3062
|
| 34 |
+
22 N22 -6.8400 32.5290 40.9320 N.pl3 1 P41 -0.2768
|
| 35 |
+
23 O23 -7.5150 40.2530 42.5440 O.3 1 P41 -0.2255
|
| 36 |
+
24 F24 -11.6780 39.9970 41.4060 F 1 P41 -0.1850
|
| 37 |
+
25 S25 -7.0740 34.8040 42.3810 S.3 1 P41 0.0284
|
| 38 |
+
26 H1 -7.8803 30.2097 38.5921 H 1 P41 0.0253
|
| 39 |
+
27 H2 -8.8245 31.6216 39.1766 H 1 P41 0.0253
|
| 40 |
+
28 H3 -8.4043 30.2914 40.3083 H 1 P41 0.0253
|
| 41 |
+
29 H4 -4.8928 32.4446 39.1280 H 1 P41 0.0253
|
| 42 |
+
30 H5 -6.2423 32.5916 37.9517 H 1 P41 0.0253
|
| 43 |
+
31 H6 -5.4341 31.0064 38.1979 H 1 P41 0.0253
|
| 44 |
+
32 H7 -6.2336 30.7599 40.2833 H 1 P41 0.0564
|
| 45 |
+
33 H8 -10.4420 43.1188 37.4598 H 1 P41 0.0573
|
| 46 |
+
34 H9 -12.7160 42.2120 37.6912 H 1 P41 0.0573
|
| 47 |
+
35 H10 -8.6907 42.5541 39.1123 H 1 P41 0.0573
|
| 48 |
+
36 H11 -8.6245 38.9444 39.0320 H 1 P41 0.0547
|
| 49 |
+
37 H12 -8.2139 36.6262 38.1862 H 1 P41 0.0540
|
| 50 |
+
38 H13 -13.3038 40.7308 39.5537 H 1 P41 0.0592
|
| 51 |
+
39 H14 -7.5536 37.7613 43.0279 H 1 P41 0.0551
|
| 52 |
+
40 H15 -7.2546 42.1163 43.6043 H 1 P41 0.1420
|
| 53 |
+
41 H16 -6.6500 32.1222 41.8590 H 1 P41 0.1937
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 7 ar
|
| 56 |
+
2 15 1 ar
|
| 57 |
+
3 1 25 1
|
| 58 |
+
4 6 2 1
|
| 59 |
+
5 6 3 1
|
| 60 |
+
6 4 21 2
|
| 61 |
+
7 4 22 1
|
| 62 |
+
8 25 4 1
|
| 63 |
+
9 5 17 1
|
| 64 |
+
10 19 5 2
|
| 65 |
+
11 5 23 1
|
| 66 |
+
12 22 6 1
|
| 67 |
+
13 13 7 ar
|
| 68 |
+
14 7 21 1
|
| 69 |
+
15 8 14 ar
|
| 70 |
+
16 18 8 ar
|
| 71 |
+
17 8 24 1
|
| 72 |
+
18 9 10 ar
|
| 73 |
+
19 11 9 ar
|
| 74 |
+
20 14 10 ar
|
| 75 |
+
21 18 11 ar
|
| 76 |
+
22 12 13 ar
|
| 77 |
+
23 17 12 ar
|
| 78 |
+
24 17 15 ar
|
| 79 |
+
25 16 20 2
|
| 80 |
+
26 23 16 1
|
| 81 |
+
27 18 19 1
|
| 82 |
+
28 19 20 1
|
| 83 |
+
29 2 26 1
|
| 84 |
+
30 2 27 1
|
| 85 |
+
31 2 28 1
|
| 86 |
+
32 3 29 1
|
| 87 |
+
33 3 30 1
|
| 88 |
+
34 3 31 1
|
| 89 |
+
35 6 32 1
|
| 90 |
+
36 9 33 1
|
| 91 |
+
37 10 34 1
|
| 92 |
+
38 11 35 1
|
| 93 |
+
39 12 36 1
|
| 94 |
+
40 13 37 1
|
| 95 |
+
41 14 38 1
|
| 96 |
+
42 15 39 1
|
| 97 |
+
43 16 40 1
|
| 98 |
+
44 22 41 1
|
| 99 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 100 |
+
1 P41 1
|
| 101 |
+
|
3c5u/3c5u_ligand.sdf
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
3c5u_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.5490 36.2130 41.5110 C 0 0 0 0 0
|
| 6 |
+
-8.0580 30.8800 39.4460 C 0 0 0 0 0
|
| 7 |
+
-5.7630 31.9330 38.6910 C 0 0 0 0 0
|
| 8 |
+
-7.1170 33.8460 40.9230 C 0 0 0 0 0
|
| 9 |
+
-8.3420 39.8800 41.5020 C 0 0 0 0 0
|
| 10 |
+
-6.7710 31.5920 39.8050 C 0 0 0 0 0
|
| 11 |
+
-7.7210 35.8460 40.1600 C 0 0 0 0 0
|
| 12 |
+
-11.3310 40.8130 40.3850 C 0 0 0 0 0
|
| 13 |
+
-10.6740 42.4640 38.2920 C 0 0 0 0 0
|
| 14 |
+
-11.9630 41.9510 38.4260 C 0 0 0 0 0
|
| 15 |
+
-9.6920 42.1490 39.2040 C 0 0 0 0 0
|
| 16 |
+
-8.3250 38.1710 39.7300 C 0 0 0 0 0
|
| 17 |
+
-8.0990 36.8530 39.2400 C 0 0 0 0 0
|
| 18 |
+
-12.2990 41.1270 39.4620 C 0 0 0 0 0
|
| 19 |
+
-7.7380 37.5170 41.9880 C 0 0 0 0 0
|
| 20 |
+
-7.7640 41.5640 42.8160 C 0 0 0 0 0
|
| 21 |
+
-8.1740 38.5020 41.0800 C 0 0 0 0 0
|
| 22 |
+
-10.0270 41.2980 40.2410 C 0 0 0 0 0
|
| 23 |
+
-9.0230 41.0370 41.2050 C 0 0 0 0 0
|
| 24 |
+
-8.6610 42.0900 42.0510 N 0 0 0 0 0
|
| 25 |
+
-7.4690 34.5040 39.8470 N 0 0 0 0 0
|
| 26 |
+
-6.8400 32.5290 40.9320 N 0 0 0 0 0
|
| 27 |
+
-7.5150 40.2530 42.5440 O 0 0 0 0 0
|
| 28 |
+
-11.6780 39.9970 41.4060 F 0 0 0 0 0
|
| 29 |
+
-7.0740 34.8040 42.3810 S 0 0 0 0 0
|
| 30 |
+
-8.4000 30.2972 40.3012 H 0 0 0 0 0
|
| 31 |
+
-8.8166 31.6159 39.1794 H 0 0 0 0 0
|
| 32 |
+
-7.8806 30.2162 38.5999 H 0 0 0 0 0
|
| 33 |
+
-6.0141 32.9020 38.2597 H 0 0 0 0 0
|
| 34 |
+
-4.7579 31.9704 39.1112 H 0 0 0 0 0
|
| 35 |
+
-5.8062 31.1670 37.9167 H 0 0 0 0 0
|
| 36 |
+
-6.2393 30.7386 40.2258 H 0 0 0 0 0
|
| 37 |
+
-10.4407 43.1224 37.4552 H 0 0 0 0 0
|
| 38 |
+
-12.7201 42.2134 37.6871 H 0 0 0 0 0
|
| 39 |
+
-8.6852 42.5564 39.1118 H 0 0 0 0 0
|
| 40 |
+
-8.6262 38.9487 39.0282 H 0 0 0 0 0
|
| 41 |
+
-8.2145 36.6249 38.1804 H 0 0 0 0 0
|
| 42 |
+
-13.3094 40.7286 39.5542 H 0 0 0 0 0
|
| 43 |
+
-7.5526 37.7627 43.0337 H 0 0 0 0 0
|
| 44 |
+
-7.2541 42.1169 43.6050 H 0 0 0 0 0
|
| 45 |
+
-6.6519 32.1262 41.8500 H 0 0 0 0 0
|
| 46 |
+
1 7 4 0 0 0
|
| 47 |
+
15 1 4 0 0 0
|
| 48 |
+
1 25 4 0 0 0
|
| 49 |
+
6 2 1 0 0 0
|
| 50 |
+
6 3 1 0 0 0
|
| 51 |
+
4 21 4 0 0 0
|
| 52 |
+
4 22 1 0 0 0
|
| 53 |
+
25 4 4 0 0 0
|
| 54 |
+
5 17 1 0 0 0
|
| 55 |
+
19 5 4 0 0 0
|
| 56 |
+
5 23 4 0 0 0
|
| 57 |
+
22 6 1 0 0 0
|
| 58 |
+
13 7 4 0 0 0
|
| 59 |
+
7 21 4 0 0 0
|
| 60 |
+
8 14 4 0 0 0
|
| 61 |
+
18 8 4 0 0 0
|
| 62 |
+
8 24 1 0 0 0
|
| 63 |
+
9 10 4 0 0 0
|
| 64 |
+
11 9 4 0 0 0
|
| 65 |
+
14 10 4 0 0 0
|
| 66 |
+
18 11 4 0 0 0
|
| 67 |
+
12 13 4 0 0 0
|
| 68 |
+
17 12 4 0 0 0
|
| 69 |
+
17 15 4 0 0 0
|
| 70 |
+
16 20 4 0 0 0
|
| 71 |
+
23 16 4 0 0 0
|
| 72 |
+
18 19 1 0 0 0
|
| 73 |
+
19 20 4 0 0 0
|
| 74 |
+
2 26 1 0 0 0
|
| 75 |
+
2 27 1 0 0 0
|
| 76 |
+
2 28 1 0 0 0
|
| 77 |
+
3 29 1 0 0 0
|
| 78 |
+
3 30 1 0 0 0
|
| 79 |
+
3 31 1 0 0 0
|
| 80 |
+
6 32 1 0 0 0
|
| 81 |
+
9 33 1 0 0 0
|
| 82 |
+
10 34 1 0 0 0
|
| 83 |
+
11 35 1 0 0 0
|
| 84 |
+
12 36 1 0 0 0
|
| 85 |
+
13 37 1 0 0 0
|
| 86 |
+
14 38 1 0 0 0
|
| 87 |
+
15 39 1 0 0 0
|
| 88 |
+
16 40 1 0 0 0
|
| 89 |
+
22 41 1 0 0 0
|
| 90 |
+
M END
|
| 91 |
+
$$$$
|