Add batch 25
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1akr/1akr_ligand.mol2 +118 -0
- 1akr/1akr_ligand.sdf +112 -0
- 1akr/1akr_protein_esmfold_aligned_tr_fix.pdb +1108 -0
- 1akr/1akr_protein_processed_fix.pdb +0 -0
- 1d09/1d09_ligand.mol2 +59 -0
- 1d09/1d09_ligand.sdf +57 -0
- 1d09/1d09_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1d09/1d09_protein_processed_fix.pdb +0 -0
- 1ekb/1ekb_ligand.mol2 +141 -0
- 1ekb/1ekb_ligand.sdf +137 -0
- 1ekb/1ekb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ekb/1ekb_protein_processed_fix.pdb +0 -0
- 1fpi/1fpi_ligand.mol2 +88 -0
- 1fpi/1fpi_ligand.sdf +82 -0
- 1fpi/1fpi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fpi/1fpi_protein_processed_fix.pdb +0 -0
- 1i91/1i91_ligand.mol2 +121 -0
- 1i91/1i91_ligand.sdf +111 -0
- 1i91/1i91_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1i91/1i91_protein_processed_fix.pdb +0 -0
- 1n7m/1n7m_ligand.mol2 +210 -0
- 1n7m/1n7m_ligand.sdf +200 -0
- 1n7m/1n7m_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1n7m/1n7m_protein_processed_fix.pdb +0 -0
- 1nj5/1nj5_ligand.mol2 +123 -0
- 1nj5/1nj5_ligand.sdf +113 -0
- 1nj5/1nj5_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nj5/1nj5_protein_processed_fix.pdb +0 -0
- 1qtn/1qtn_ligand.mol2 +149 -0
- 1qtn/1qtn_ligand.sdf +145 -0
- 1qtn/1qtn_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qtn/1qtn_protein_processed_fix.pdb +0 -0
- 1qx1/1qx1_ligand.mol2 +60 -0
- 1qx1/1qx1_ligand.sdf +50 -0
- 1qx1/1qx1_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qx1/1qx1_protein_processed_fix.pdb +0 -0
- 1veb/1veb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1veb/1veb_protein_processed_fix.pdb +0 -0
- 1vij/1vij_ligand.mol2 +345 -0
- 1vij/1vij_ligand.sdf +335 -0
- 1vij/1vij_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1vij/1vij_protein_processed_fix.pdb +0 -0
- 1yvh/1yvh_ligand.mol2 +327 -0
- 1yvh/1yvh_ligand.sdf +321 -0
- 1yvh/1yvh_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yvh/1yvh_protein_processed_fix.pdb +0 -0
- 2cbj/2cbj_ligand.mol2 +105 -0
- 2cbj/2cbj_ligand.sdf +95 -0
- 2cbj/2cbj_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2cbj/2cbj_protein_processed_fix.pdb +0 -0
1akr/1akr_ligand.mol2
ADDED
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@@ -0,0 +1,118 @@
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| 1 |
+
###
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| 2 |
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### Created by X-TOOL on Fri Nov 18 12:17:53 2016
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| 3 |
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###
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| 4 |
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| 5 |
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@<TRIPOS>MOLECULE
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| 6 |
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1akr_ligand
|
| 7 |
+
50 52 1 0 0
|
| 8 |
+
SMALL
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| 9 |
+
GAST_HUCK
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| 10 |
+
|
| 11 |
+
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| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -4.1670 36.0330 18.0950 N.2 1 FMN -0.2549
|
| 14 |
+
2 C2 -3.2060 36.7360 18.7940 C.2 1 FMN 0.2439
|
| 15 |
+
3 O2 -2.3360 37.5450 18.1480 O.2 1 FMN -0.3902
|
| 16 |
+
4 N3 -3.1450 36.6640 20.1800 N.am 1 FMN -0.1938
|
| 17 |
+
5 C4 -4.0190 35.8690 20.9070 C.2 1 FMN 0.2704
|
| 18 |
+
6 O4 -3.8960 35.8010 22.2740 O.2 1 FMN -0.3655
|
| 19 |
+
7 C4A -5.0060 35.1320 20.1860 C.2 1 FMN 0.2076
|
| 20 |
+
8 N5 -5.8690 34.3250 20.8950 N.2 1 FMN -0.2387
|
| 21 |
+
9 C5A -6.8990 33.7120 20.1710 C.ar 1 FMN 0.0856
|
| 22 |
+
10 C6 -7.8640 33.0020 20.9350 C.ar 1 FMN -0.0403
|
| 23 |
+
11 C7 -8.8950 32.4130 20.1900 C.ar 1 FMN -0.0428
|
| 24 |
+
12 C7M -9.9050 31.6880 20.9090 C.3 1 FMN -0.0352
|
| 25 |
+
13 C8 -8.9740 32.5170 18.7920 C.ar 1 FMN -0.0416
|
| 26 |
+
14 C8M -10.0430 31.9070 18.0560 C.3 1 FMN -0.0312
|
| 27 |
+
15 C9 -7.9980 33.2220 18.0570 C.ar 1 FMN -0.0258
|
| 28 |
+
16 C9A -6.9310 33.8180 18.7710 C.ar 1 FMN 0.1048
|
| 29 |
+
17 N10 -5.9830 34.5220 18.0320 N.pl3 1 FMN -0.2138
|
| 30 |
+
18 C10 -5.0500 35.2280 18.7760 C.2 1 FMN 0.1894
|
| 31 |
+
19 C1 -5.9430 34.6770 16.6350 C.3 1 FMN 0.0886
|
| 32 |
+
20 C2 -5.2750 33.4120 16.0560 C.3 1 FMN 0.1102
|
| 33 |
+
21 O2 -3.8870 33.3320 16.4270 O.3 1 FMN -0.3865
|
| 34 |
+
22 C3 -5.3640 33.5390 14.5100 C.3 1 FMN 0.1118
|
| 35 |
+
23 O3 -6.7170 33.2100 14.2170 O.3 1 FMN -0.3865
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| 36 |
+
24 C4 -4.4010 32.7710 13.7020 C.3 1 FMN 0.1111
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| 37 |
+
25 O4 -4.5360 33.1090 12.2930 O.3 1 FMN -0.3865
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| 38 |
+
26 C5 -4.4510 31.3460 13.8580 C.3 1 FMN 0.1068
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| 39 |
+
27 O5 -3.3530 30.8000 13.1270 O.3 1 FMN -0.2734
|
| 40 |
+
28 P -3.2830 29.1870 12.7530 P.3 1 FMN 0.2008
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| 41 |
+
29 O1P -3.3950 28.3190 14.1420 O.co2 1 FMN -0.5537
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| 42 |
+
30 O2P -1.8390 28.9240 11.9800 O.co2 1 FMN -0.5537
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| 43 |
+
31 O3P -4.4640 28.8110 11.6560 O.co2 1 FMN -0.5537
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| 44 |
+
32 H1 -2.4536 37.1987 20.6659 H 1 FMN 0.2248
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| 45 |
+
33 H2 -7.8071 32.9217 22.0145 H 1 FMN 0.0564
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| 46 |
+
34 H3 -9.6787 31.7137 21.9852 H 1 FMN 0.0366
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| 47 |
+
35 H4 -9.9233 30.6440 20.5630 H 1 FMN 0.0366
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| 48 |
+
36 H5 -10.8865 32.1510 20.7296 H 1 FMN 0.0366
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| 49 |
+
37 H6 -9.9123 32.1106 16.9830 H 1 FMN 0.0395
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| 50 |
+
38 H7 -11.0041 32.3221 18.3935 H 1 FMN 0.0395
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| 51 |
+
39 H8 -10.0325 30.8204 18.2269 H 1 FMN 0.0395
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| 52 |
+
40 H9 -8.0631 33.3048 16.9781 H 1 FMN 0.0493
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| 53 |
+
41 H10 -5.3549 35.5684 16.3711 H 1 FMN 0.0631
|
| 54 |
+
42 H11 -6.9635 34.7801 16.2376 H 1 FMN 0.0631
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| 55 |
+
43 H12 -5.8039 32.5124 16.4037 H 1 FMN 0.0647
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| 56 |
+
44 H13 -3.8145 33.3045 17.3738 H 1 FMN 0.2100
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| 57 |
+
45 H14 -5.1968 34.5955 14.2536 H 1 FMN 0.0647
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| 58 |
+
46 H15 -6.8589 33.2638 13.2791 H 1 FMN 0.2100
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| 59 |
+
47 H16 -3.3992 33.0881 14.0274 H 1 FMN 0.0646
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| 60 |
+
48 H17 -4.3698 34.0367 12.1737 H 1 FMN 0.2100
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| 61 |
+
49 H18 -5.3994 30.9567 13.4592 H 1 FMN 0.0639
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| 62 |
+
50 H19 -4.3640 31.0805 14.9219 H 1 FMN 0.0639
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| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 2 1
|
| 65 |
+
2 1 18 2
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| 66 |
+
3 2 3 2
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| 67 |
+
4 2 4 am
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| 68 |
+
5 4 5 am
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| 69 |
+
6 5 6 2
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| 70 |
+
7 5 7 1
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| 71 |
+
8 7 8 2
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| 72 |
+
9 7 18 1
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| 73 |
+
10 8 9 1
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| 74 |
+
11 9 10 ar
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| 75 |
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12 9 16 ar
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| 76 |
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13 10 11 ar
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| 77 |
+
14 11 12 1
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| 78 |
+
15 11 13 ar
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| 79 |
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16 13 14 1
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| 80 |
+
17 13 15 ar
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| 81 |
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18 15 16 ar
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| 82 |
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19 16 17 1
|
| 83 |
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20 17 18 1
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| 84 |
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21 17 19 1
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| 85 |
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22 19 20 1
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| 86 |
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23 20 21 1
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| 87 |
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24 20 22 1
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| 88 |
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25 22 23 1
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| 89 |
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26 22 24 1
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| 90 |
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27 24 25 1
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| 91 |
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28 24 26 1
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| 92 |
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29 26 27 1
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| 93 |
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30 27 28 1
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| 94 |
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31 28 29 ar
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| 95 |
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32 28 30 ar
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| 96 |
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33 28 31 ar
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| 97 |
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34 4 32 1
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| 98 |
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35 10 33 1
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| 99 |
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36 12 34 1
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| 100 |
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37 12 35 1
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| 101 |
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38 12 36 1
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| 102 |
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39 14 37 1
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| 103 |
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40 14 38 1
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| 104 |
+
41 14 39 1
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| 105 |
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42 15 40 1
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| 106 |
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43 19 41 1
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| 107 |
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44 19 42 1
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| 108 |
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45 20 43 1
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| 109 |
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46 21 44 1
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| 110 |
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47 22 45 1
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| 111 |
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48 23 46 1
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| 112 |
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49 24 47 1
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| 113 |
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50 25 48 1
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| 114 |
+
51 26 49 1
|
| 115 |
+
52 26 50 1
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| 116 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 117 |
+
1 FMN 1
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| 118 |
+
|
1akr/1akr_ligand.sdf
ADDED
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@@ -0,0 +1,112 @@
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| 1 |
+
1akr_ligand
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| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.1670 36.0330 18.0950 N 0 0 0 0 0
|
| 6 |
+
-3.2060 36.7360 18.7940 C 0 0 0 0 0
|
| 7 |
+
-2.3360 37.5450 18.1480 O 0 0 0 0 0
|
| 8 |
+
-3.1450 36.6640 20.1800 N 0 0 0 0 0
|
| 9 |
+
-4.0190 35.8690 20.9070 C 0 0 0 0 0
|
| 10 |
+
-3.8960 35.8010 22.2740 O 0 0 0 0 0
|
| 11 |
+
-5.0060 35.1320 20.1860 C 0 0 0 0 0
|
| 12 |
+
-5.8690 34.3250 20.8950 N 0 0 0 0 0
|
| 13 |
+
-6.8990 33.7120 20.1710 C 0 0 0 0 0
|
| 14 |
+
-7.8640 33.0020 20.9350 C 0 0 0 0 0
|
| 15 |
+
-8.8950 32.4130 20.1900 C 0 0 0 0 0
|
| 16 |
+
-9.9050 31.6880 20.9090 C 0 0 0 0 0
|
| 17 |
+
-8.9740 32.5170 18.7920 C 0 0 0 0 0
|
| 18 |
+
-10.0430 31.9070 18.0560 C 0 0 0 0 0
|
| 19 |
+
-7.9980 33.2220 18.0570 C 0 0 0 0 0
|
| 20 |
+
-6.9310 33.8180 18.7710 C 0 0 0 0 0
|
| 21 |
+
-5.9830 34.5220 18.0320 N 0 0 0 0 0
|
| 22 |
+
-5.0500 35.2280 18.7760 C 0 0 0 0 0
|
| 23 |
+
-5.9430 34.6770 16.6350 C 0 0 0 0 0
|
| 24 |
+
-5.2750 33.4120 16.0560 C 0 0 0 0 0
|
| 25 |
+
-3.8870 33.3320 16.4270 O 0 0 0 0 0
|
| 26 |
+
-5.3640 33.5390 14.5100 C 0 0 0 0 0
|
| 27 |
+
-6.7170 33.2100 14.2170 O 0 0 0 0 0
|
| 28 |
+
-4.4010 32.7710 13.7020 C 0 0 0 0 0
|
| 29 |
+
-4.5360 33.1090 12.2930 O 0 0 0 0 0
|
| 30 |
+
-4.4510 31.3460 13.8580 C 0 0 0 0 0
|
| 31 |
+
-3.3530 30.8000 13.1270 O 0 0 0 0 0
|
| 32 |
+
-3.2830 29.1870 12.7530 P 0 0 0 0 0
|
| 33 |
+
-3.3950 28.3190 14.1420 O 0 0 0 0 0
|
| 34 |
+
-1.8390 28.9240 11.9800 O 0 0 0 0 0
|
| 35 |
+
-4.4640 28.8110 11.6560 O 0 0 0 0 0
|
| 36 |
+
-2.4398 37.2094 20.6756 H 0 0 0 0 0
|
| 37 |
+
-7.8068 32.9213 22.0205 H 0 0 0 0 0
|
| 38 |
+
-9.4411 30.8679 21.4569 H 0 0 0 0 0
|
| 39 |
+
-10.4029 32.3588 21.6092 H 0 0 0 0 0
|
| 40 |
+
-10.6349 31.2891 20.2046 H 0 0 0 0 0
|
| 41 |
+
-10.0316 30.8304 18.2262 H 0 0 0 0 0
|
| 42 |
+
-10.9947 32.3191 18.3914 H 0 0 0 0 0
|
| 43 |
+
-9.9124 32.1095 16.9930 H 0 0 0 0 0
|
| 44 |
+
-8.0635 33.3053 16.9722 H 0 0 0 0 0
|
| 45 |
+
-5.3781 35.5687 16.3632 H 0 0 0 0 0
|
| 46 |
+
-6.9487 34.7989 16.2328 H 0 0 0 0 0
|
| 47 |
+
-5.7746 32.5214 16.4372 H 0 0 0 0 0
|
| 48 |
+
-3.5021 32.5364 16.0522 H 0 0 0 0 0
|
| 49 |
+
-5.0738 34.5485 14.2189 H 0 0 0 0 0
|
| 50 |
+
-6.8604 33.2644 13.2693 H 0 0 0 0 0
|
| 51 |
+
-3.4271 33.0700 14.0896 H 0 0 0 0 0
|
| 52 |
+
-3.9025 32.6008 11.7811 H 0 0 0 0 0
|
| 53 |
+
-5.3952 30.9525 13.4815 H 0 0 0 0 0
|
| 54 |
+
-4.3831 31.0735 14.9112 H 0 0 0 0 0
|
| 55 |
+
-1.8087 29.4459 11.1748 H 0 0 0 0 0
|
| 56 |
+
-4.3491 29.3466 10.8676 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
1 18 2 0 0 0
|
| 59 |
+
2 3 2 0 0 0
|
| 60 |
+
2 4 1 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
5 6 2 0 0 0
|
| 63 |
+
5 7 1 0 0 0
|
| 64 |
+
7 8 2 0 0 0
|
| 65 |
+
7 18 1 0 0 0
|
| 66 |
+
8 9 1 0 0 0
|
| 67 |
+
9 10 4 0 0 0
|
| 68 |
+
9 16 4 0 0 0
|
| 69 |
+
10 11 4 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
11 13 4 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
13 15 4 0 0 0
|
| 74 |
+
15 16 4 0 0 0
|
| 75 |
+
16 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
17 19 1 0 0 0
|
| 78 |
+
19 20 1 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
20 22 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
24 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
27 28 1 0 0 0
|
| 87 |
+
28 29 2 0 0 0
|
| 88 |
+
28 30 1 0 0 0
|
| 89 |
+
28 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
10 33 1 0 0 0
|
| 92 |
+
12 34 1 0 0 0
|
| 93 |
+
12 35 1 0 0 0
|
| 94 |
+
12 36 1 0 0 0
|
| 95 |
+
14 37 1 0 0 0
|
| 96 |
+
14 38 1 0 0 0
|
| 97 |
+
14 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
19 41 1 0 0 0
|
| 100 |
+
19 42 1 0 0 0
|
| 101 |
+
20 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
23 46 1 0 0 0
|
| 105 |
+
24 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
26 49 1 0 0 0
|
| 108 |
+
26 50 1 0 0 0
|
| 109 |
+
30 51 1 0 0 0
|
| 110 |
+
31 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1akr/1akr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1108 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 22.019 25.755 -0.511 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 21.768 25.909 0.924 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 20.497 25.195 1.381 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 21.638 27.423 1.099 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 19.572 25.008 0.587 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 21.213 27.927 -0.243 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 21.753 26.999 -1.294 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LYS A 2 20.464 24.751 2.669 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LYS A 2 19.339 23.996 3.213 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LYS A 2 18.581 24.813 4.257 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LYS A 2 19.822 22.682 3.828 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LYS A 2 19.189 25.399 5.155 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LYS A 2 20.405 21.703 2.818 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD LYS A 2 20.832 20.401 3.485 1.00 0.00 C
|
| 16 |
+
ATOM 15 CE LYS A 2 21.405 19.417 2.473 1.00 0.00 C
|
| 17 |
+
ATOM 16 NZ LYS A 2 21.792 18.125 3.116 1.00 0.00 N
|
| 18 |
+
ATOM 17 N ALA A 3 17.316 24.820 4.080 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA ALA A 3 16.465 25.504 5.051 1.00 0.00 C
|
| 20 |
+
ATOM 19 C ALA A 3 15.461 24.538 5.674 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB ALA A 3 15.736 26.672 4.391 1.00 0.00 C
|
| 22 |
+
ATOM 21 O ALA A 3 14.922 23.665 4.990 1.00 0.00 O
|
| 23 |
+
ATOM 22 N LEU A 4 15.267 24.681 6.939 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA LEU A 4 14.231 23.980 7.689 1.00 0.00 C
|
| 25 |
+
ATOM 24 C LEU A 4 13.126 24.940 8.118 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB LEU A 4 14.831 23.292 8.917 1.00 0.00 C
|
| 27 |
+
ATOM 26 O LEU A 4 13.405 26.006 8.673 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG LEU A 4 13.844 22.594 9.854 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD1 LEU A 4 13.224 21.385 9.164 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD2 LEU A 4 14.536 22.181 11.149 1.00 0.00 C
|
| 31 |
+
ATOM 30 N ILE A 5 11.902 24.612 7.855 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA ILE A 5 10.743 25.333 8.372 1.00 0.00 C
|
| 33 |
+
ATOM 32 C ILE A 5 9.894 24.397 9.230 1.00 0.00 C
|
| 34 |
+
ATOM 33 CB ILE A 5 9.895 25.932 7.230 1.00 0.00 C
|
| 35 |
+
ATOM 34 O ILE A 5 9.446 23.349 8.759 1.00 0.00 O
|
| 36 |
+
ATOM 35 CG1 ILE A 5 10.763 26.812 6.323 1.00 0.00 C
|
| 37 |
+
ATOM 36 CG2 ILE A 5 8.713 26.725 7.793 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD1 ILE A 5 10.020 27.395 5.129 1.00 0.00 C
|
| 39 |
+
ATOM 38 N VAL A 6 9.703 24.687 10.500 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA VAL A 6 8.814 23.952 11.394 1.00 0.00 C
|
| 41 |
+
ATOM 40 C VAL A 6 7.683 24.864 11.862 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB VAL A 6 9.577 23.383 12.611 1.00 0.00 C
|
| 43 |
+
ATOM 42 O VAL A 6 7.925 25.994 12.295 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG1 VAL A 6 8.645 22.555 13.493 1.00 0.00 C
|
| 45 |
+
ATOM 44 CG2 VAL A 6 10.766 22.543 12.149 1.00 0.00 C
|
| 46 |
+
ATOM 45 N TYR A 7 6.431 24.468 11.812 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA TYR A 7 5.327 25.350 12.176 1.00 0.00 C
|
| 48 |
+
ATOM 47 C TYR A 7 4.273 24.600 12.983 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB TYR A 7 4.689 25.958 10.922 1.00 0.00 C
|
| 50 |
+
ATOM 49 O TYR A 7 4.112 23.387 12.829 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG TYR A 7 4.117 24.933 9.974 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 TYR A 7 4.870 24.446 8.907 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD2 TYR A 7 2.824 24.449 10.142 1.00 0.00 C
|
| 54 |
+
ATOM 53 CE1 TYR A 7 4.345 23.503 8.029 1.00 0.00 C
|
| 55 |
+
ATOM 54 CE2 TYR A 7 2.291 23.506 9.270 1.00 0.00 C
|
| 56 |
+
ATOM 55 OH TYR A 7 2.534 22.105 7.352 1.00 0.00 O
|
| 57 |
+
ATOM 56 CZ TYR A 7 3.058 23.039 8.219 1.00 0.00 C
|
| 58 |
+
ATOM 57 N GLY A 8 3.664 25.304 13.861 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA GLY A 8 2.428 24.902 14.511 1.00 0.00 C
|
| 60 |
+
ATOM 59 C GLY A 8 1.224 25.700 14.048 1.00 0.00 C
|
| 61 |
+
ATOM 60 O GLY A 8 1.207 26.928 14.156 1.00 0.00 O
|
| 62 |
+
ATOM 61 N SER A 9 0.249 24.972 13.574 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA SER A 9 -0.908 25.641 12.987 1.00 0.00 C
|
| 64 |
+
ATOM 63 C SER A 9 -2.211 24.986 13.431 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB SER A 9 -0.816 25.630 11.460 1.00 0.00 C
|
| 66 |
+
ATOM 65 O SER A 9 -2.292 23.761 13.532 1.00 0.00 O
|
| 67 |
+
ATOM 66 OG SER A 9 -1.870 26.385 10.887 1.00 0.00 O
|
| 68 |
+
ATOM 67 N THR A 10 -3.219 25.814 13.720 1.00 0.00 N
|
| 69 |
+
ATOM 68 CA THR A 10 -4.526 25.290 14.103 1.00 0.00 C
|
| 70 |
+
ATOM 69 C THR A 10 -5.513 25.400 12.944 1.00 0.00 C
|
| 71 |
+
ATOM 70 CB THR A 10 -5.087 26.030 15.330 1.00 0.00 C
|
| 72 |
+
ATOM 71 O THR A 10 -6.161 24.416 12.578 1.00 0.00 O
|
| 73 |
+
ATOM 72 CG2 THR A 10 -6.435 25.454 15.751 1.00 0.00 C
|
| 74 |
+
ATOM 73 OG1 THR A 10 -4.165 25.904 16.419 1.00 0.00 O
|
| 75 |
+
ATOM 74 N THR A 11 -5.560 26.557 12.346 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA THR A 11 -6.588 26.830 11.348 1.00 0.00 C
|
| 77 |
+
ATOM 76 C THR A 11 -5.985 26.860 9.946 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB THR A 11 -7.302 28.163 11.631 1.00 0.00 C
|
| 79 |
+
ATOM 78 O THR A 11 -6.671 27.189 8.976 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG2 THR A 11 -7.994 28.138 12.990 1.00 0.00 C
|
| 81 |
+
ATOM 80 OG1 THR A 11 -6.342 29.227 11.616 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLY A 12 -4.686 26.493 9.797 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLY A 12 -4.037 26.464 8.496 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLY A 12 -3.359 27.773 8.138 1.00 0.00 C
|
| 85 |
+
ATOM 84 O GLY A 12 -2.675 27.865 7.117 1.00 0.00 O
|
| 86 |
+
ATOM 85 N ASN A 13 -3.532 28.880 8.896 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA ASN A 13 -2.960 30.185 8.585 1.00 0.00 C
|
| 88 |
+
ATOM 87 C ASN A 13 -1.436 30.165 8.671 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB ASN A 13 -3.530 31.257 9.516 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ASN A 13 -0.752 30.645 7.765 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG ASN A 13 -4.924 31.698 9.113 1.00 0.00 C
|
| 92 |
+
ATOM 91 ND2 ASN A 13 -5.588 32.440 9.992 1.00 0.00 N
|
| 93 |
+
ATOM 92 OD1 ASN A 13 -5.401 31.375 8.023 1.00 0.00 O
|
| 94 |
+
ATOM 93 N THR A 14 -0.901 29.607 9.780 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA THR A 14 0.551 29.545 9.913 1.00 0.00 C
|
| 96 |
+
ATOM 95 C THR A 14 1.148 28.599 8.876 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB THR A 14 0.963 29.092 11.326 1.00 0.00 C
|
| 98 |
+
ATOM 97 O THR A 14 2.257 28.826 8.388 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG2 THR A 14 2.471 29.204 11.521 1.00 0.00 C
|
| 100 |
+
ATOM 99 OG1 THR A 14 0.304 29.915 12.297 1.00 0.00 O
|
| 101 |
+
ATOM 100 N GLU A 15 0.416 27.588 8.523 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA GLU A 15 0.834 26.671 7.466 1.00 0.00 C
|
| 103 |
+
ATOM 102 C GLU A 15 0.901 27.379 6.116 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB GLU A 15 -0.118 25.475 7.386 1.00 0.00 C
|
| 105 |
+
ATOM 104 O GLU A 15 1.853 27.189 5.357 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG GLU A 15 0.193 24.518 6.244 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD GLU A 15 -0.677 23.271 6.253 1.00 0.00 C
|
| 108 |
+
ATOM 107 OE1 GLU A 15 -1.695 23.245 6.982 1.00 0.00 O
|
| 109 |
+
ATOM 108 OE2 GLU A 15 -0.337 22.311 5.525 1.00 0.00 O
|
| 110 |
+
ATOM 109 N TYR A 16 -0.114 28.182 5.814 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA TYR A 16 -0.085 28.986 4.596 1.00 0.00 C
|
| 112 |
+
ATOM 111 C TYR A 16 1.148 29.881 4.563 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB TYR A 16 -1.352 29.838 4.485 1.00 0.00 C
|
| 114 |
+
ATOM 113 O TYR A 16 1.822 29.982 3.536 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG TYR A 16 -1.339 30.796 3.319 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD1 TYR A 16 -1.795 30.402 2.063 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD2 TYR A 16 -0.869 32.096 3.470 1.00 0.00 C
|
| 118 |
+
ATOM 117 CE1 TYR A 16 -1.782 31.282 0.985 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE2 TYR A 16 -0.853 32.984 2.400 1.00 0.00 C
|
| 120 |
+
ATOM 119 OH TYR A 16 -1.296 33.442 0.099 1.00 0.00 O
|
| 121 |
+
ATOM 120 CZ TYR A 16 -1.311 32.568 1.162 1.00 0.00 C
|
| 122 |
+
ATOM 121 N THR A 17 1.419 30.501 5.685 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA THR A 17 2.594 31.360 5.788 1.00 0.00 C
|
| 124 |
+
ATOM 123 C THR A 17 3.871 30.558 5.554 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB THR A 17 2.662 32.050 7.164 1.00 0.00 C
|
| 126 |
+
ATOM 125 O THR A 17 4.740 30.975 4.785 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG2 THR A 17 3.888 32.952 7.265 1.00 0.00 C
|
| 128 |
+
ATOM 127 OG1 THR A 17 1.483 32.840 7.353 1.00 0.00 O
|
| 129 |
+
ATOM 128 N ALA A 18 3.979 29.377 6.158 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA ALA A 18 5.136 28.503 5.988 1.00 0.00 C
|
| 131 |
+
ATOM 130 C ALA A 18 5.300 28.088 4.529 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB ALA A 18 5.006 27.269 6.877 1.00 0.00 C
|
| 133 |
+
ATOM 132 O ALA A 18 6.408 28.121 3.989 1.00 0.00 O
|
| 134 |
+
ATOM 133 N GLU A 19 4.215 27.762 3.877 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA GLU A 19 4.262 27.316 2.487 1.00 0.00 C
|
| 136 |
+
ATOM 135 C GLU A 19 4.673 28.453 1.556 1.00 0.00 C
|
| 137 |
+
ATOM 136 CB GLU A 19 2.906 26.748 2.058 1.00 0.00 C
|
| 138 |
+
ATOM 137 O GLU A 19 5.430 28.242 0.606 1.00 0.00 O
|
| 139 |
+
ATOM 138 CG GLU A 19 2.572 25.409 2.696 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD GLU A 19 1.177 24.911 2.350 1.00 0.00 C
|
| 141 |
+
ATOM 140 OE1 GLU A 19 0.387 25.682 1.757 1.00 0.00 O
|
| 142 |
+
ATOM 141 OE2 GLU A 19 0.871 23.742 2.673 1.00 0.00 O
|
| 143 |
+
ATOM 142 N THR A 20 4.143 29.642 1.847 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA THR A 20 4.513 30.811 1.058 1.00 0.00 C
|
| 145 |
+
ATOM 144 C THR A 20 6.001 31.116 1.208 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB THR A 20 3.690 32.046 1.470 1.00 0.00 C
|
| 147 |
+
ATOM 146 O THR A 20 6.694 31.356 0.216 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG2 THR A 20 4.079 33.267 0.643 1.00 0.00 C
|
| 149 |
+
ATOM 148 OG1 THR A 20 2.297 31.773 1.271 1.00 0.00 O
|
| 150 |
+
ATOM 149 N ILE A 21 6.538 31.022 2.401 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ILE A 21 7.958 31.245 2.651 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ILE A 21 8.780 30.159 1.962 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ILE A 21 8.267 31.274 4.164 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ILE A 21 9.790 30.452 1.318 1.00 0.00 O
|
| 155 |
+
ATOM 154 CG1 ILE A 21 7.630 32.506 4.817 1.00 0.00 C
|
| 156 |
+
ATOM 155 CG2 ILE A 21 9.779 31.246 4.407 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD1 ILE A 21 7.531 32.422 6.334 1.00 0.00 C
|
| 158 |
+
ATOM 157 N ALA A 22 8.340 28.909 2.080 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA ALA A 22 9.057 27.778 1.495 1.00 0.00 C
|
| 160 |
+
ATOM 159 C ALA A 22 9.206 27.945 -0.014 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB ALA A 22 8.336 26.470 1.813 1.00 0.00 C
|
| 162 |
+
ATOM 161 O ALA A 22 10.278 27.691 -0.570 1.00 0.00 O
|
| 163 |
+
ATOM 162 N ARG A 23 8.158 28.393 -0.637 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA ARG A 23 8.195 28.598 -2.081 1.00 0.00 C
|
| 165 |
+
ATOM 164 C ARG A 23 9.194 29.688 -2.454 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB ARG A 23 6.804 28.960 -2.608 1.00 0.00 C
|
| 167 |
+
ATOM 166 O ARG A 23 9.956 29.538 -3.411 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG ARG A 23 6.708 28.985 -4.125 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD ARG A 23 5.293 29.299 -4.595 1.00 0.00 C
|
| 170 |
+
ATOM 169 NE ARG A 23 4.366 28.219 -4.271 1.00 0.00 N
|
| 171 |
+
ATOM 170 NH1 ARG A 23 2.544 29.602 -3.948 1.00 0.00 N
|
| 172 |
+
ATOM 171 NH2 ARG A 23 2.327 27.335 -3.692 1.00 0.00 N
|
| 173 |
+
ATOM 172 CZ ARG A 23 3.081 28.387 -3.970 1.00 0.00 C
|
| 174 |
+
ATOM 173 N GLU A 24 9.149 30.731 -1.732 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA GLU A 24 10.065 31.834 -2.010 1.00 0.00 C
|
| 176 |
+
ATOM 175 C GLU A 24 11.518 31.405 -1.824 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB GLU A 24 9.751 33.033 -1.111 1.00 0.00 C
|
| 178 |
+
ATOM 177 O GLU A 24 12.384 31.766 -2.624 1.00 0.00 O
|
| 179 |
+
ATOM 178 CG GLU A 24 8.425 33.708 -1.429 1.00 0.00 C
|
| 180 |
+
ATOM 179 CD GLU A 24 8.313 34.162 -2.875 1.00 0.00 C
|
| 181 |
+
ATOM 180 OE1 GLU A 24 9.283 34.753 -3.403 1.00 0.00 O
|
| 182 |
+
ATOM 181 OE2 GLU A 24 7.248 33.925 -3.487 1.00 0.00 O
|
| 183 |
+
ATOM 182 N LEU A 25 11.791 30.631 -0.792 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LEU A 25 13.145 30.146 -0.554 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LEU A 25 13.561 29.143 -1.624 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LEU A 25 13.249 29.504 0.832 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LEU A 25 14.691 29.184 -2.115 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LEU A 25 13.189 30.457 2.027 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD1 LEU A 25 13.225 29.672 3.334 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD2 LEU A 25 14.336 31.461 1.969 1.00 0.00 C
|
| 191 |
+
ATOM 190 N ALA A 26 12.688 28.270 -1.971 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ALA A 26 12.986 27.293 -3.016 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ALA A 26 13.303 27.984 -4.338 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ALA A 26 11.816 26.328 -3.191 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ALA A 26 14.246 27.601 -5.036 1.00 0.00 O
|
| 196 |
+
ATOM 195 N ASP A 27 12.554 29.011 -4.636 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASP A 27 12.779 29.787 -5.851 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASP A 27 14.147 30.464 -5.825 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASP A 27 11.677 30.834 -6.033 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASP A 27 14.716 30.769 -6.876 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASP A 27 10.353 30.232 -6.467 1.00 0.00 C
|
| 202 |
+
ATOM 201 OD1 ASP A 27 10.313 29.032 -6.816 1.00 0.00 O
|
| 203 |
+
ATOM 202 OD2 ASP A 27 9.340 30.964 -6.463 1.00 0.00 O
|
| 204 |
+
ATOM 203 N ALA A 28 14.634 30.638 -4.688 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA ALA A 28 15.923 31.307 -4.533 1.00 0.00 C
|
| 206 |
+
ATOM 205 C ALA A 28 17.061 30.294 -4.463 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB ALA A 28 15.918 32.185 -3.285 1.00 0.00 C
|
| 208 |
+
ATOM 207 O ALA A 28 18.215 30.662 -4.231 1.00 0.00 O
|
| 209 |
+
ATOM 208 N GLY A 29 16.758 28.941 -4.538 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA GLY A 29 17.806 27.942 -4.666 1.00 0.00 C
|
| 211 |
+
ATOM 210 C GLY A 29 18.010 27.126 -3.403 1.00 0.00 C
|
| 212 |
+
ATOM 211 O GLY A 29 18.908 26.284 -3.339 1.00 0.00 O
|
| 213 |
+
ATOM 212 N TYR A 30 17.202 27.409 -2.343 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA TYR A 30 17.291 26.597 -1.135 1.00 0.00 C
|
| 215 |
+
ATOM 214 C TYR A 30 16.651 25.230 -1.347 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB TYR A 30 16.619 27.309 0.043 1.00 0.00 C
|
| 217 |
+
ATOM 216 O TYR A 30 15.669 25.105 -2.083 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG TYR A 30 17.444 28.432 0.623 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 TYR A 30 18.109 28.279 1.838 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD2 TYR A 30 17.561 29.649 -0.042 1.00 0.00 C
|
| 221 |
+
ATOM 220 CE1 TYR A 30 18.869 29.312 2.377 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE2 TYR A 30 18.318 30.689 0.488 1.00 0.00 C
|
| 223 |
+
ATOM 222 OH TYR A 30 19.719 31.537 2.225 1.00 0.00 O
|
| 224 |
+
ATOM 223 CZ TYR A 30 18.968 30.510 1.696 1.00 0.00 C
|
| 225 |
+
ATOM 224 N GLU A 31 17.233 24.252 -0.776 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA GLU A 31 16.525 23.016 -0.456 1.00 0.00 C
|
| 227 |
+
ATOM 226 C GLU A 31 15.720 23.159 0.832 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB GLU A 31 17.508 21.849 -0.335 1.00 0.00 C
|
| 229 |
+
ATOM 228 O GLU A 31 16.292 23.267 1.919 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG GLU A 31 16.838 20.497 -0.145 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD GLU A 31 17.825 19.365 0.088 1.00 0.00 C
|
| 232 |
+
ATOM 231 OE1 GLU A 31 19.013 19.510 -0.280 1.00 0.00 O
|
| 233 |
+
ATOM 232 OE2 GLU A 31 17.408 18.323 0.641 1.00 0.00 O
|
| 234 |
+
ATOM 233 N VAL A 32 14.368 23.157 0.703 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA VAL A 32 13.529 23.493 1.849 1.00 0.00 C
|
| 236 |
+
ATOM 235 C VAL A 32 12.874 22.228 2.398 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB VAL A 32 12.450 24.534 1.477 1.00 0.00 C
|
| 238 |
+
ATOM 237 O VAL A 32 12.250 21.471 1.651 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG1 VAL A 32 11.611 24.903 2.700 1.00 0.00 C
|
| 240 |
+
ATOM 239 CG2 VAL A 32 13.096 25.780 0.873 1.00 0.00 C
|
| 241 |
+
ATOM 240 N ASP A 33 13.086 21.974 3.602 1.00 0.00 N
|
| 242 |
+
ATOM 241 CA ASP A 33 12.388 20.969 4.397 1.00 0.00 C
|
| 243 |
+
ATOM 242 C ASP A 33 11.358 21.618 5.320 1.00 0.00 C
|
| 244 |
+
ATOM 243 CB ASP A 33 13.384 20.145 5.217 1.00 0.00 C
|
| 245 |
+
ATOM 244 O ASP A 33 11.719 22.327 6.260 1.00 0.00 O
|
| 246 |
+
ATOM 245 CG ASP A 33 12.751 18.930 5.872 1.00 0.00 C
|
| 247 |
+
ATOM 246 OD1 ASP A 33 11.507 18.818 5.875 1.00 0.00 O
|
| 248 |
+
ATOM 247 OD2 ASP A 33 13.505 18.079 6.393 1.00 0.00 O
|
| 249 |
+
ATOM 248 N SER A 34 10.077 21.409 5.077 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA SER A 34 8.984 21.985 5.854 1.00 0.00 C
|
| 251 |
+
ATOM 250 C SER A 34 8.233 20.910 6.633 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB SER A 34 8.015 22.737 4.941 1.00 0.00 C
|
| 253 |
+
ATOM 252 O SER A 34 7.832 19.892 6.065 1.00 0.00 O
|
| 254 |
+
ATOM 253 OG SER A 34 7.014 23.393 5.701 1.00 0.00 O
|
| 255 |
+
ATOM 254 N ARG A 35 8.068 21.125 7.862 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ARG A 35 7.495 20.100 8.727 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ARG A 35 6.483 20.704 9.696 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ARG A 35 8.596 19.375 9.505 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ARG A 35 6.635 21.849 10.126 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ARG A 35 9.701 18.812 8.626 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD ARG A 35 10.753 18.077 9.445 1.00 0.00 C
|
| 262 |
+
ATOM 261 NE ARG A 35 11.911 17.713 8.634 1.00 0.00 N
|
| 263 |
+
ATOM 262 NH1 ARG A 35 13.065 16.703 10.363 1.00 0.00 N
|
| 264 |
+
ATOM 263 NH2 ARG A 35 13.980 16.788 8.263 1.00 0.00 N
|
| 265 |
+
ATOM 264 CZ ARG A 35 12.983 17.069 9.089 1.00 0.00 C
|
| 266 |
+
ATOM 265 N ASP A 36 5.520 19.885 9.999 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA ASP A 36 4.612 20.165 11.106 1.00 0.00 C
|
| 268 |
+
ATOM 267 C ASP A 36 5.272 19.859 12.449 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB ASP A 36 3.322 19.355 10.959 1.00 0.00 C
|
| 270 |
+
ATOM 269 O ASP A 36 5.949 18.840 12.596 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG ASP A 36 2.217 19.825 11.889 1.00 0.00 C
|
| 272 |
+
ATOM 271 OD1 ASP A 36 2.350 19.667 13.121 1.00 0.00 O
|
| 273 |
+
ATOM 272 OD2 ASP A 36 1.204 20.356 11.384 1.00 0.00 O
|
| 274 |
+
ATOM 273 N ALA A 37 5.018 20.808 13.408 1.00 0.00 N
|
| 275 |
+
ATOM 274 CA ALA A 37 5.644 20.672 14.721 1.00 0.00 C
|
| 276 |
+
ATOM 275 C ALA A 37 5.258 19.349 15.377 1.00 0.00 C
|
| 277 |
+
ATOM 276 CB ALA A 37 5.258 21.842 15.621 1.00 0.00 C
|
| 278 |
+
ATOM 277 O ALA A 37 6.024 18.794 16.167 1.00 0.00 O
|
| 279 |
+
ATOM 278 N ALA A 38 4.093 18.802 15.074 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA ALA A 38 3.632 17.549 15.664 1.00 0.00 C
|
| 281 |
+
ATOM 280 C ALA A 38 4.462 16.369 15.164 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB ALA A 38 2.154 17.325 15.352 1.00 0.00 C
|
| 283 |
+
ATOM 282 O ALA A 38 4.407 15.277 15.736 1.00 0.00 O
|
| 284 |
+
ATOM 283 N SER A 39 5.251 16.578 14.101 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA SER A 39 5.904 15.446 13.451 1.00 0.00 C
|
| 286 |
+
ATOM 285 C SER A 39 7.412 15.477 13.668 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB SER A 39 5.597 15.439 11.953 1.00 0.00 C
|
| 288 |
+
ATOM 287 O SER A 39 8.154 14.731 13.025 1.00 0.00 O
|
| 289 |
+
ATOM 288 OG SER A 39 6.190 16.556 11.312 1.00 0.00 O
|
| 290 |
+
ATOM 289 N VAL A 40 7.887 16.355 14.544 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA VAL A 40 9.334 16.489 14.681 1.00 0.00 C
|
| 292 |
+
ATOM 291 C VAL A 40 9.760 16.083 16.090 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB VAL A 40 9.802 17.930 14.377 1.00 0.00 C
|
| 294 |
+
ATOM 293 O VAL A 40 8.965 16.154 17.030 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG1 VAL A 40 9.455 18.319 12.941 1.00 0.00 C
|
| 296 |
+
ATOM 295 CG2 VAL A 40 9.179 18.912 15.366 1.00 0.00 C
|
| 297 |
+
ATOM 296 N GLU A 41 10.967 15.597 16.165 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA GLU A 41 11.698 15.433 17.417 1.00 0.00 C
|
| 299 |
+
ATOM 298 C GLU A 41 12.799 16.481 17.556 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB GLU A 41 12.296 14.027 17.511 1.00 0.00 C
|
| 301 |
+
ATOM 300 O GLU A 41 13.458 16.829 16.575 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG GLU A 41 11.258 12.914 17.496 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD GLU A 41 10.435 12.845 18.773 1.00 0.00 C
|
| 304 |
+
ATOM 303 OE1 GLU A 41 11.000 13.048 19.871 1.00 0.00 O
|
| 305 |
+
ATOM 304 OE2 GLU A 41 9.214 12.586 18.672 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ALA A 42 12.943 16.966 18.759 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ALA A 42 13.813 18.114 18.995 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ALA A 42 15.282 17.731 18.837 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ALA A 42 13.565 18.694 20.385 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ALA A 42 16.101 18.548 18.410 1.00 0.00 O
|
| 311 |
+
ATOM 310 N GLY A 43 15.725 16.580 19.133 1.00 0.00 N
|
| 312 |
+
ATOM 311 CA GLY A 43 17.128 16.200 19.120 1.00 0.00 C
|
| 313 |
+
ATOM 312 C GLY A 43 17.816 16.502 17.802 1.00 0.00 C
|
| 314 |
+
ATOM 313 O GLY A 43 17.432 15.969 16.759 1.00 0.00 O
|
| 315 |
+
ATOM 314 N GLY A 44 18.736 17.361 17.862 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA GLY A 44 19.552 17.694 16.704 1.00 0.00 C
|
| 317 |
+
ATOM 316 C GLY A 44 18.740 18.196 15.526 1.00 0.00 C
|
| 318 |
+
ATOM 317 O GLY A 44 19.194 18.137 14.382 1.00 0.00 O
|
| 319 |
+
ATOM 318 N LEU A 45 17.627 18.703 15.700 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA LEU A 45 16.679 19.071 14.654 1.00 0.00 C
|
| 321 |
+
ATOM 320 C LEU A 45 17.274 20.130 13.731 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB LEU A 45 15.375 19.585 15.268 1.00 0.00 C
|
| 323 |
+
ATOM 322 O LEU A 45 17.012 20.127 12.526 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG LEU A 45 14.282 20.005 14.284 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD1 LEU A 45 13.837 18.812 13.446 1.00 0.00 C
|
| 326 |
+
ATOM 325 CD2 LEU A 45 13.098 20.614 15.028 1.00 0.00 C
|
| 327 |
+
ATOM 326 N PHE A 46 18.098 20.962 14.240 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA PHE A 46 18.616 22.081 13.460 1.00 0.00 C
|
| 329 |
+
ATOM 328 C PHE A 46 19.873 21.676 12.700 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB PHE A 46 18.913 23.278 14.368 1.00 0.00 C
|
| 331 |
+
ATOM 330 O PHE A 46 20.335 22.405 11.820 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG PHE A 46 17.681 23.944 14.918 1.00 0.00 C
|
| 333 |
+
ATOM 332 CD1 PHE A 46 16.424 23.387 14.715 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD2 PHE A 46 17.779 25.126 15.640 1.00 0.00 C
|
| 335 |
+
ATOM 334 CE1 PHE A 46 15.281 24.002 15.223 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE2 PHE A 46 16.643 25.746 16.151 1.00 0.00 C
|
| 337 |
+
ATOM 336 CZ PHE A 46 15.394 25.183 15.941 1.00 0.00 C
|
| 338 |
+
ATOM 337 N GLU A 47 20.459 20.569 13.072 1.00 0.00 N
|
| 339 |
+
ATOM 338 CA GLU A 47 21.739 20.140 12.514 1.00 0.00 C
|
| 340 |
+
ATOM 339 C GLU A 47 21.623 19.864 11.018 1.00 0.00 C
|
| 341 |
+
ATOM 340 CB GLU A 47 22.252 18.894 13.241 1.00 0.00 C
|
| 342 |
+
ATOM 341 O GLU A 47 20.665 19.230 10.570 1.00 0.00 O
|
| 343 |
+
ATOM 342 CG GLU A 47 22.566 19.126 14.712 1.00 0.00 C
|
| 344 |
+
ATOM 343 CD GLU A 47 23.069 17.879 15.422 1.00 0.00 C
|
| 345 |
+
ATOM 344 OE1 GLU A 47 23.319 16.856 14.746 1.00 0.00 O
|
| 346 |
+
ATOM 345 OE2 GLU A 47 23.210 17.926 16.664 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 48 22.612 20.446 10.272 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 48 22.680 20.201 8.840 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 48 21.952 21.250 8.021 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 48 21.979 21.213 6.790 1.00 0.00 O
|
| 351 |
+
ATOM 350 N PHE A 49 21.276 22.167 8.745 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 49 20.568 23.223 8.031 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 49 21.313 24.547 8.147 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 49 19.142 23.374 8.570 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 49 21.868 24.864 9.201 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 49 18.267 22.175 8.319 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 49 17.676 21.977 7.077 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 49 18.037 21.246 9.324 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 49 16.866 20.868 6.842 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 49 17.229 20.136 9.097 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 49 16.645 19.949 7.855 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 50 21.287 25.372 7.067 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 50 21.907 26.693 7.011 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 50 20.986 27.757 7.603 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 50 22.271 27.054 5.571 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 50 21.453 28.788 8.092 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 50 23.210 26.050 4.926 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 50 24.349 25.881 5.414 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 50 22.810 25.423 3.921 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 51 19.728 27.533 7.538 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 51 18.674 28.438 7.982 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 51 17.510 27.660 8.587 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 51 18.178 29.297 6.816 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 51 17.080 26.646 8.033 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 51 16.980 30.205 7.104 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 51 17.341 31.233 8.172 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 51 16.513 30.895 5.828 1.00 0.00 C
|
| 378 |
+
ATOM 377 N VAL A 52 17.056 28.159 9.731 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA VAL A 52 15.917 27.542 10.403 1.00 0.00 C
|
| 380 |
+
ATOM 379 C VAL A 52 14.841 28.592 10.666 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB VAL A 52 16.337 26.865 11.727 1.00 0.00 C
|
| 382 |
+
ATOM 381 O VAL A 52 15.124 29.653 11.226 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 VAL A 52 15.126 26.253 12.428 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 VAL A 52 17.403 25.802 11.468 1.00 0.00 C
|
| 385 |
+
ATOM 384 N LEU A 53 13.628 28.305 10.266 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA LEU A 53 12.471 29.165 10.483 1.00 0.00 C
|
| 387 |
+
ATOM 386 C LEU A 53 11.418 28.456 11.330 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB LEU A 53 11.862 29.595 9.146 1.00 0.00 C
|
| 389 |
+
ATOM 388 O LEU A 53 11.011 27.336 11.011 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG LEU A 53 12.831 30.181 8.118 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD1 LEU A 53 12.115 30.425 6.794 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD2 LEU A 53 13.450 31.473 8.643 1.00 0.00 C
|
| 393 |
+
ATOM 392 N LEU A 54 11.007 29.122 12.348 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 54 9.992 28.562 13.233 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 54 8.726 29.411 13.215 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 54 10.528 28.455 14.664 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 54 8.782 30.623 13.436 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 54 11.774 27.590 14.858 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 54 12.152 27.529 16.334 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 54 11.544 26.189 14.302 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLY A 55 7.629 28.769 12.961 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLY A 55 6.335 29.432 12.908 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLY A 55 5.353 28.907 13.938 1.00 0.00 C
|
| 404 |
+
ATOM 403 O GLY A 55 5.158 27.695 14.056 1.00 0.00 O
|
| 405 |
+
ATOM 404 N CYS A 56 4.708 29.780 14.620 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA CYS A 56 3.743 29.338 15.619 1.00 0.00 C
|
| 407 |
+
ATOM 406 C CYS A 56 2.628 30.363 15.792 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB CYS A 56 4.434 29.093 16.961 1.00 0.00 C
|
| 409 |
+
ATOM 408 O CYS A 56 2.893 31.536 16.057 1.00 0.00 O
|
| 410 |
+
ATOM 409 SG CYS A 56 3.356 28.364 18.213 1.00 0.00 S
|
| 411 |
+
ATOM 410 N SER A 57 1.410 29.946 15.647 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA SER A 57 0.295 30.842 15.937 1.00 0.00 C
|
| 413 |
+
ATOM 412 C SER A 57 0.157 31.085 17.436 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB SER A 57 -1.010 30.271 15.381 1.00 0.00 C
|
| 415 |
+
ATOM 414 O SER A 57 0.627 30.285 18.246 1.00 0.00 O
|
| 416 |
+
ATOM 415 OG SER A 57 -1.242 28.966 15.886 1.00 0.00 O
|
| 417 |
+
ATOM 416 N THR A 58 -0.398 32.177 17.760 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA THR A 58 -0.630 32.545 19.153 1.00 0.00 C
|
| 419 |
+
ATOM 418 C THR A 58 -2.108 32.406 19.509 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB THR A 58 -0.164 33.984 19.435 1.00 0.00 C
|
| 421 |
+
ATOM 420 O THR A 58 -2.973 32.920 18.797 1.00 0.00 O
|
| 422 |
+
ATOM 421 CG2 THR A 58 -0.319 34.332 20.912 1.00 0.00 C
|
| 423 |
+
ATOM 422 OG1 THR A 58 1.215 34.115 19.068 1.00 0.00 O
|
| 424 |
+
ATOM 423 N TRP A 59 -2.225 31.661 20.416 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA TRP A 59 -3.535 31.669 21.060 1.00 0.00 C
|
| 426 |
+
ATOM 425 C TRP A 59 -3.491 32.446 22.372 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB TRP A 59 -4.018 30.239 21.316 1.00 0.00 C
|
| 428 |
+
ATOM 427 O TRP A 59 -2.460 32.478 23.048 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG TRP A 59 -4.271 29.449 20.066 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD1 TRP A 59 -3.411 28.584 19.449 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD2 TRP A 59 -5.465 29.458 19.278 1.00 0.00 C
|
| 432 |
+
ATOM 431 CE2 TRP A 59 -5.259 28.572 18.197 1.00 0.00 C
|
| 433 |
+
ATOM 432 CE3 TRP A 59 -6.692 30.128 19.381 1.00 0.00 C
|
| 434 |
+
ATOM 433 NE1 TRP A 59 -3.999 28.053 18.325 1.00 0.00 N
|
| 435 |
+
ATOM 434 CH2 TRP A 59 -7.425 29.009 17.350 1.00 0.00 C
|
| 436 |
+
ATOM 435 CZ2 TRP A 59 -6.235 28.340 17.226 1.00 0.00 C
|
| 437 |
+
ATOM 436 CZ3 TRP A 59 -7.661 29.896 18.413 1.00 0.00 C
|
| 438 |
+
ATOM 437 N ALA A 60 -4.172 33.306 22.517 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA ALA A 60 -4.144 34.144 23.712 1.00 0.00 C
|
| 440 |
+
ATOM 439 C ALA A 60 -5.524 34.226 24.357 1.00 0.00 C
|
| 441 |
+
ATOM 440 CB ALA A 60 -3.636 35.542 23.370 1.00 0.00 C
|
| 442 |
+
ATOM 441 O ALA A 60 -6.518 34.497 23.680 1.00 0.00 O
|
| 443 |
+
ATOM 442 N ASP A 61 -5.611 33.703 25.602 1.00 0.00 N
|
| 444 |
+
ATOM 443 CA ASP A 61 -6.701 34.147 26.464 1.00 0.00 C
|
| 445 |
+
ATOM 444 C ASP A 61 -6.193 35.093 27.549 1.00 0.00 C
|
| 446 |
+
ATOM 445 CB ASP A 61 -7.405 32.946 27.099 1.00 0.00 C
|
| 447 |
+
ATOM 446 O ASP A 61 -5.901 36.259 27.276 1.00 0.00 O
|
| 448 |
+
ATOM 447 CG ASP A 61 -8.771 33.291 27.666 1.00 0.00 C
|
| 449 |
+
ATOM 448 OD1 ASP A 61 -9.156 34.480 27.649 1.00 0.00 O
|
| 450 |
+
ATOM 449 OD2 ASP A 61 -9.467 32.367 28.139 1.00 0.00 O
|
| 451 |
+
ATOM 450 N ASP A 62 -5.610 34.597 28.594 1.00 0.00 N
|
| 452 |
+
ATOM 451 CA ASP A 62 -5.114 35.299 29.774 1.00 0.00 C
|
| 453 |
+
ATOM 452 C ASP A 62 -3.590 35.402 29.751 1.00 0.00 C
|
| 454 |
+
ATOM 453 CB ASP A 62 -5.575 34.594 31.051 1.00 0.00 C
|
| 455 |
+
ATOM 454 O ASP A 62 -3.002 36.146 30.538 1.00 0.00 O
|
| 456 |
+
ATOM 455 CG ASP A 62 -7.075 34.682 31.269 1.00 0.00 C
|
| 457 |
+
ATOM 456 OD1 ASP A 62 -7.720 35.596 30.711 1.00 0.00 O
|
| 458 |
+
ATOM 457 OD2 ASP A 62 -7.616 33.834 32.010 1.00 0.00 O
|
| 459 |
+
ATOM 458 N SER A 63 -2.942 34.601 28.805 1.00 0.00 N
|
| 460 |
+
ATOM 459 CA SER A 63 -1.487 34.558 28.697 1.00 0.00 C
|
| 461 |
+
ATOM 460 C SER A 63 -1.048 34.112 27.307 1.00 0.00 C
|
| 462 |
+
ATOM 461 CB SER A 63 -0.900 33.617 29.751 1.00 0.00 C
|
| 463 |
+
ATOM 462 O SER A 63 -1.881 33.736 26.478 1.00 0.00 O
|
| 464 |
+
ATOM 463 OG SER A 63 -1.273 32.275 29.492 1.00 0.00 O
|
| 465 |
+
ATOM 464 N ILE A 64 0.129 34.333 27.036 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ILE A 64 0.656 33.842 25.767 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ILE A 64 0.509 32.323 25.700 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ILE A 64 2.135 34.245 25.577 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ILE A 64 0.960 31.609 26.599 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG1 ILE A 64 2.274 35.772 25.558 1.00 0.00 C
|
| 471 |
+
ATOM 470 CG2 ILE A 64 2.702 33.628 24.294 1.00 0.00 C
|
| 472 |
+
ATOM 471 CD1 ILE A 64 3.707 36.265 25.700 1.00 0.00 C
|
| 473 |
+
ATOM 472 N GLU A 65 -0.130 31.887 24.639 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA GLU A 65 -0.210 30.443 24.439 1.00 0.00 C
|
| 475 |
+
ATOM 474 C GLU A 65 0.274 30.053 23.045 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB GLU A 65 -1.642 29.948 24.656 1.00 0.00 C
|
| 477 |
+
ATOM 476 O GLU A 65 -0.237 30.553 22.041 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG GLU A 65 -2.139 30.115 26.085 1.00 0.00 C
|
| 479 |
+
ATOM 478 CD GLU A 65 -3.535 29.552 26.303 1.00 0.00 C
|
| 480 |
+
ATOM 479 OE1 GLU A 65 -4.123 28.998 25.347 1.00 0.00 O
|
| 481 |
+
ATOM 480 OE2 GLU A 65 -4.045 29.668 27.440 1.00 0.00 O
|
| 482 |
+
ATOM 481 N LEU A 66 1.206 29.252 23.066 1.00 0.00 N
|
| 483 |
+
ATOM 482 CA LEU A 66 1.686 28.625 21.840 1.00 0.00 C
|
| 484 |
+
ATOM 483 C LEU A 66 0.688 27.590 21.332 1.00 0.00 C
|
| 485 |
+
ATOM 484 CB LEU A 66 3.049 27.967 22.072 1.00 0.00 C
|
| 486 |
+
ATOM 485 O LEU A 66 -0.116 27.065 22.107 1.00 0.00 O
|
| 487 |
+
ATOM 486 CG LEU A 66 4.245 28.912 22.197 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD1 LEU A 66 4.355 29.442 23.623 1.00 0.00 C
|
| 489 |
+
ATOM 488 CD2 LEU A 66 5.531 28.205 21.783 1.00 0.00 C
|
| 490 |
+
ATOM 489 N GLN A 67 0.639 27.435 19.999 1.00 0.00 N
|
| 491 |
+
ATOM 490 CA GLN A 67 -0.128 26.339 19.419 1.00 0.00 C
|
| 492 |
+
ATOM 491 C GLN A 67 0.295 24.998 20.012 1.00 0.00 C
|
| 493 |
+
ATOM 492 CB GLN A 67 0.034 26.314 17.898 1.00 0.00 C
|
| 494 |
+
ATOM 493 O GLN A 67 1.487 24.737 20.183 1.00 0.00 O
|
| 495 |
+
ATOM 494 CG GLN A 67 -0.967 25.413 17.188 1.00 0.00 C
|
| 496 |
+
ATOM 495 CD GLN A 67 -0.516 23.965 17.133 1.00 0.00 C
|
| 497 |
+
ATOM 496 NE2 GLN A 67 -1.475 23.048 17.064 1.00 0.00 N
|
| 498 |
+
ATOM 497 OE1 GLN A 67 0.683 23.673 17.152 1.00 0.00 O
|
| 499 |
+
ATOM 498 N ASP A 68 -0.666 24.141 20.336 1.00 0.00 N
|
| 500 |
+
ATOM 499 CA ASP A 68 -0.464 22.956 21.164 1.00 0.00 C
|
| 501 |
+
ATOM 500 C ASP A 68 0.611 22.049 20.570 1.00 0.00 C
|
| 502 |
+
ATOM 501 CB ASP A 68 -1.776 22.183 21.323 1.00 0.00 C
|
| 503 |
+
ATOM 502 O ASP A 68 1.445 21.506 21.299 1.00 0.00 O
|
| 504 |
+
ATOM 503 CG ASP A 68 -2.732 22.836 22.306 1.00 0.00 C
|
| 505 |
+
ATOM 504 OD1 ASP A 68 -2.319 23.765 23.033 1.00 0.00 O
|
| 506 |
+
ATOM 505 OD2 ASP A 68 -3.907 22.414 22.356 1.00 0.00 O
|
| 507 |
+
ATOM 506 N ASP A 69 0.633 21.876 19.357 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA ASP A 69 1.560 20.941 18.729 1.00 0.00 C
|
| 509 |
+
ATOM 508 C ASP A 69 2.981 21.498 18.720 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB ASP A 69 1.112 20.617 17.302 1.00 0.00 C
|
| 511 |
+
ATOM 510 O ASP A 69 3.936 20.773 18.430 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG ASP A 69 -0.154 19.782 17.253 1.00 0.00 C
|
| 513 |
+
ATOM 512 OD1 ASP A 69 -0.445 19.057 18.229 1.00 0.00 O
|
| 514 |
+
ATOM 513 OD2 ASP A 69 -0.867 19.846 16.227 1.00 0.00 O
|
| 515 |
+
ATOM 514 N PHE A 70 3.095 22.777 18.966 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA PHE A 70 4.420 23.383 18.956 1.00 0.00 C
|
| 517 |
+
ATOM 516 C PHE A 70 5.059 23.307 20.338 1.00 0.00 C
|
| 518 |
+
ATOM 517 CB PHE A 70 4.343 24.841 18.494 1.00 0.00 C
|
| 519 |
+
ATOM 518 O PHE A 70 6.284 23.367 20.466 1.00 0.00 O
|
| 520 |
+
ATOM 519 CG PHE A 70 5.642 25.377 17.955 1.00 0.00 C
|
| 521 |
+
ATOM 520 CD1 PHE A 70 6.609 25.886 18.813 1.00 0.00 C
|
| 522 |
+
ATOM 521 CD2 PHE A 70 5.895 25.372 16.590 1.00 0.00 C
|
| 523 |
+
ATOM 522 CE1 PHE A 70 7.812 26.382 18.317 1.00 0.00 C
|
| 524 |
+
ATOM 523 CE2 PHE A 70 7.095 25.866 16.087 1.00 0.00 C
|
| 525 |
+
ATOM 524 CZ PHE A 70 8.052 26.372 16.951 1.00 0.00 C
|
| 526 |
+
ATOM 525 N ILE A 71 4.296 23.064 21.421 1.00 0.00 N
|
| 527 |
+
ATOM 526 CA ILE A 71 4.728 23.163 22.810 1.00 0.00 C
|
| 528 |
+
ATOM 527 C ILE A 71 5.838 22.150 23.078 1.00 0.00 C
|
| 529 |
+
ATOM 528 CB ILE A 71 3.551 22.939 23.786 1.00 0.00 C
|
| 530 |
+
ATOM 529 O ILE A 71 6.860 22.484 23.683 1.00 0.00 O
|
| 531 |
+
ATOM 530 CG1 ILE A 71 2.573 24.118 23.721 1.00 0.00 C
|
| 532 |
+
ATOM 531 CG2 ILE A 71 4.065 22.731 25.214 1.00 0.00 C
|
| 533 |
+
ATOM 532 CD1 ILE A 71 1.295 23.906 24.520 1.00 0.00 C
|
| 534 |
+
ATOM 533 N PRO A 72 5.700 20.916 22.600 1.00 0.00 N
|
| 535 |
+
ATOM 534 CA PRO A 72 6.796 19.983 22.875 1.00 0.00 C
|
| 536 |
+
ATOM 535 C PRO A 72 8.127 20.449 22.288 1.00 0.00 C
|
| 537 |
+
ATOM 536 CB PRO A 72 6.330 18.687 22.208 1.00 0.00 C
|
| 538 |
+
ATOM 537 O PRO A 72 9.170 20.312 22.932 1.00 0.00 O
|
| 539 |
+
ATOM 538 CG PRO A 72 4.837 18.748 22.256 1.00 0.00 C
|
| 540 |
+
ATOM 539 CD PRO A 72 4.410 20.165 22.006 1.00 0.00 C
|
| 541 |
+
ATOM 540 N LEU A 73 8.152 20.926 21.042 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA LEU A 73 9.370 21.480 20.462 1.00 0.00 C
|
| 543 |
+
ATOM 542 C LEU A 73 9.863 22.675 21.272 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB LEU A 73 9.132 21.896 19.009 1.00 0.00 C
|
| 545 |
+
ATOM 544 O LEU A 73 11.050 22.767 21.593 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG LEU A 73 10.303 22.575 18.298 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD1 LEU A 73 11.506 21.640 18.245 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD2 LEU A 73 9.897 23.011 16.894 1.00 0.00 C
|
| 549 |
+
ATOM 548 N PHE A 74 8.974 23.590 21.658 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA PHE A 74 9.352 24.759 22.442 1.00 0.00 C
|
| 551 |
+
ATOM 550 C PHE A 74 10.029 24.343 23.742 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB PHE A 74 8.123 25.625 22.744 1.00 0.00 C
|
| 553 |
+
ATOM 552 O PHE A 74 11.077 24.883 24.102 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG PHE A 74 8.423 26.826 23.599 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 PHE A 74 8.951 27.982 23.036 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 PHE A 74 8.176 26.800 24.964 1.00 0.00 C
|
| 557 |
+
ATOM 556 CE1 PHE A 74 9.228 29.096 23.824 1.00 0.00 C
|
| 558 |
+
ATOM 557 CE2 PHE A 74 8.451 27.909 25.759 1.00 0.00 C
|
| 559 |
+
ATOM 558 CZ PHE A 74 8.979 29.055 25.188 1.00 0.00 C
|
| 560 |
+
ATOM 559 N ASP A 75 9.484 23.325 24.388 1.00 0.00 N
|
| 561 |
+
ATOM 560 CA ASP A 75 9.972 22.867 25.685 1.00 0.00 C
|
| 562 |
+
ATOM 561 C ASP A 75 11.337 22.196 25.551 1.00 0.00 C
|
| 563 |
+
ATOM 562 CB ASP A 75 8.972 21.900 26.324 1.00 0.00 C
|
| 564 |
+
ATOM 563 O ASP A 75 12.068 22.062 26.535 1.00 0.00 O
|
| 565 |
+
ATOM 564 CG ASP A 75 7.720 22.593 26.833 1.00 0.00 C
|
| 566 |
+
ATOM 565 OD1 ASP A 75 7.718 23.837 26.955 1.00 0.00 O
|
| 567 |
+
ATOM 566 OD2 ASP A 75 6.728 21.888 27.116 1.00 0.00 O
|
| 568 |
+
ATOM 567 N SER A 76 11.666 21.842 24.361 1.00 0.00 N
|
| 569 |
+
ATOM 568 CA SER A 76 12.888 21.066 24.176 1.00 0.00 C
|
| 570 |
+
ATOM 569 C SER A 76 13.832 21.748 23.192 1.00 0.00 C
|
| 571 |
+
ATOM 570 CB SER A 76 12.560 19.656 23.686 1.00 0.00 C
|
| 572 |
+
ATOM 571 O SER A 76 14.675 21.093 22.576 1.00 0.00 O
|
| 573 |
+
ATOM 572 OG SER A 76 11.776 18.961 24.642 1.00 0.00 O
|
| 574 |
+
ATOM 573 N LEU A 77 13.666 23.014 22.977 1.00 0.00 N
|
| 575 |
+
ATOM 574 CA LEU A 77 14.486 23.720 21.998 1.00 0.00 C
|
| 576 |
+
ATOM 575 C LEU A 77 15.968 23.568 22.320 1.00 0.00 C
|
| 577 |
+
ATOM 576 CB LEU A 77 14.111 25.203 21.955 1.00 0.00 C
|
| 578 |
+
ATOM 577 O LEU A 77 16.810 23.599 21.420 1.00 0.00 O
|
| 579 |
+
ATOM 578 CG LEU A 77 12.906 25.574 21.088 1.00 0.00 C
|
| 580 |
+
ATOM 579 CD1 LEU A 77 12.560 27.049 21.264 1.00 0.00 C
|
| 581 |
+
ATOM 580 CD2 LEU A 77 13.183 25.254 19.624 1.00 0.00 C
|
| 582 |
+
ATOM 581 N GLU A 78 16.339 23.385 23.567 1.00 0.00 N
|
| 583 |
+
ATOM 582 CA GLU A 78 17.732 23.235 23.976 1.00 0.00 C
|
| 584 |
+
ATOM 583 C GLU A 78 18.348 21.969 23.384 1.00 0.00 C
|
| 585 |
+
ATOM 584 CB GLU A 78 17.845 23.210 25.503 1.00 0.00 C
|
| 586 |
+
ATOM 585 O GLU A 78 19.572 21.834 23.334 1.00 0.00 O
|
| 587 |
+
ATOM 586 CG GLU A 78 17.145 22.025 26.152 1.00 0.00 C
|
| 588 |
+
ATOM 587 CD GLU A 78 15.682 22.293 26.470 1.00 0.00 C
|
| 589 |
+
ATOM 588 OE1 GLU A 78 15.105 23.252 25.909 1.00 0.00 O
|
| 590 |
+
ATOM 589 OE2 GLU A 78 15.110 21.539 27.289 1.00 0.00 O
|
| 591 |
+
ATOM 590 N GLU A 79 17.544 21.048 22.880 1.00 0.00 N
|
| 592 |
+
ATOM 591 CA GLU A 79 18.015 19.780 22.329 1.00 0.00 C
|
| 593 |
+
ATOM 592 C GLU A 79 18.223 19.878 20.820 1.00 0.00 C
|
| 594 |
+
ATOM 593 CB GLU A 79 17.030 18.654 22.652 1.00 0.00 C
|
| 595 |
+
ATOM 594 O GLU A 79 18.712 18.936 20.193 1.00 0.00 O
|
| 596 |
+
ATOM 595 CG GLU A 79 16.839 18.413 24.142 1.00 0.00 C
|
| 597 |
+
ATOM 596 CD GLU A 79 15.752 17.395 24.451 1.00 0.00 C
|
| 598 |
+
ATOM 597 OE1 GLU A 79 15.291 16.698 23.519 1.00 0.00 O
|
| 599 |
+
ATOM 598 OE2 GLU A 79 15.357 17.295 25.634 1.00 0.00 O
|
| 600 |
+
ATOM 599 N THR A 80 17.908 20.987 20.173 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA THR A 80 17.777 21.058 18.721 1.00 0.00 C
|
| 602 |
+
ATOM 601 C THR A 80 19.135 21.291 18.067 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB THR A 80 16.803 22.174 18.303 1.00 0.00 C
|
| 604 |
+
ATOM 603 O THR A 80 19.285 21.113 16.857 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG2 THR A 80 15.395 21.900 18.822 1.00 0.00 C
|
| 606 |
+
ATOM 605 OG1 THR A 80 17.259 23.425 18.833 1.00 0.00 O
|
| 607 |
+
ATOM 606 N GLY A 81 20.163 21.774 18.868 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA GLY A 81 21.406 22.263 18.294 1.00 0.00 C
|
| 609 |
+
ATOM 608 C GLY A 81 21.319 23.701 17.819 1.00 0.00 C
|
| 610 |
+
ATOM 609 O GLY A 81 21.904 24.059 16.795 1.00 0.00 O
|
| 611 |
+
ATOM 610 N ALA A 82 20.605 24.519 18.512 1.00 0.00 N
|
| 612 |
+
ATOM 611 CA ALA A 82 20.298 25.890 18.114 1.00 0.00 C
|
| 613 |
+
ATOM 612 C ALA A 82 21.537 26.777 18.200 1.00 0.00 C
|
| 614 |
+
ATOM 613 CB ALA A 82 19.179 26.459 18.983 1.00 0.00 C
|
| 615 |
+
ATOM 614 O ALA A 82 21.622 27.802 17.520 1.00 0.00 O
|
| 616 |
+
ATOM 615 N GLN A 83 22.466 26.537 19.000 1.00 0.00 N
|
| 617 |
+
ATOM 616 CA GLN A 83 23.616 27.410 19.212 1.00 0.00 C
|
| 618 |
+
ATOM 617 C GLN A 83 24.309 27.737 17.892 1.00 0.00 C
|
| 619 |
+
ATOM 618 CB GLN A 83 24.610 26.763 20.179 1.00 0.00 C
|
| 620 |
+
ATOM 619 O GLN A 83 24.677 26.834 17.137 1.00 0.00 O
|
| 621 |
+
ATOM 620 CG GLN A 83 25.783 27.661 20.547 1.00 0.00 C
|
| 622 |
+
ATOM 621 CD GLN A 83 26.625 27.095 21.676 1.00 0.00 C
|
| 623 |
+
ATOM 622 NE2 GLN A 83 27.545 27.903 22.191 1.00 0.00 N
|
| 624 |
+
ATOM 623 OE1 GLN A 83 26.447 25.943 22.082 1.00 0.00 O
|
| 625 |
+
ATOM 624 N GLY A 84 24.464 29.053 17.634 1.00 0.00 N
|
| 626 |
+
ATOM 625 CA GLY A 84 25.195 29.516 16.465 1.00 0.00 C
|
| 627 |
+
ATOM 626 C GLY A 84 24.406 29.386 15.177 1.00 0.00 C
|
| 628 |
+
ATOM 627 O GLY A 84 24.880 29.779 14.110 1.00 0.00 O
|
| 629 |
+
ATOM 628 N ARG A 85 23.219 28.823 15.271 1.00 0.00 N
|
| 630 |
+
ATOM 629 CA ARG A 85 22.412 28.648 14.067 1.00 0.00 C
|
| 631 |
+
ATOM 630 C ARG A 85 21.697 29.942 13.694 1.00 0.00 C
|
| 632 |
+
ATOM 631 CB ARG A 85 21.393 27.523 14.262 1.00 0.00 C
|
| 633 |
+
ATOM 632 O ARG A 85 21.330 30.729 14.568 1.00 0.00 O
|
| 634 |
+
ATOM 633 CG ARG A 85 22.019 26.154 14.477 1.00 0.00 C
|
| 635 |
+
ATOM 634 CD ARG A 85 22.810 25.699 13.259 1.00 0.00 C
|
| 636 |
+
ATOM 635 NE ARG A 85 23.358 24.358 13.443 1.00 0.00 N
|
| 637 |
+
ATOM 636 NH1 ARG A 85 24.410 24.282 11.388 1.00 0.00 N
|
| 638 |
+
ATOM 637 NH2 ARG A 85 24.552 22.498 12.819 1.00 0.00 N
|
| 639 |
+
ATOM 638 CZ ARG A 85 24.105 23.716 12.550 1.00 0.00 C
|
| 640 |
+
ATOM 639 N LYS A 86 21.514 30.149 12.437 1.00 0.00 N
|
| 641 |
+
ATOM 640 CA LYS A 86 20.728 31.262 11.910 1.00 0.00 C
|
| 642 |
+
ATOM 641 C LYS A 86 19.239 30.931 11.906 1.00 0.00 C
|
| 643 |
+
ATOM 642 CB LYS A 86 21.189 31.623 10.497 1.00 0.00 C
|
| 644 |
+
ATOM 643 O LYS A 86 18.811 29.981 11.246 1.00 0.00 O
|
| 645 |
+
ATOM 644 CG LYS A 86 22.611 32.161 10.427 1.00 0.00 C
|
| 646 |
+
ATOM 645 CD LYS A 86 23.011 32.498 8.997 1.00 0.00 C
|
| 647 |
+
ATOM 646 CE LYS A 86 24.432 33.040 8.926 1.00 0.00 C
|
| 648 |
+
ATOM 647 NZ LYS A 86 24.850 33.321 7.519 1.00 0.00 N
|
| 649 |
+
ATOM 648 N VAL A 87 18.506 31.769 12.612 1.00 0.00 N
|
| 650 |
+
ATOM 649 CA VAL A 87 17.098 31.438 12.807 1.00 0.00 C
|
| 651 |
+
ATOM 650 C VAL A 87 16.240 32.684 12.601 1.00 0.00 C
|
| 652 |
+
ATOM 651 CB VAL A 87 16.845 30.842 14.210 1.00 0.00 C
|
| 653 |
+
ATOM 652 O VAL A 87 16.708 33.808 12.799 1.00 0.00 O
|
| 654 |
+
ATOM 653 CG1 VAL A 87 17.721 29.612 14.441 1.00 0.00 C
|
| 655 |
+
ATOM 654 CG2 VAL A 87 17.097 31.893 15.289 1.00 0.00 C
|
| 656 |
+
ATOM 655 N ALA A 88 15.046 32.545 12.205 1.00 0.00 N
|
| 657 |
+
ATOM 656 CA ALA A 88 13.993 33.557 12.188 1.00 0.00 C
|
| 658 |
+
ATOM 657 C ALA A 88 12.642 32.948 12.553 1.00 0.00 C
|
| 659 |
+
ATOM 658 CB ALA A 88 13.918 34.224 10.816 1.00 0.00 C
|
| 660 |
+
ATOM 659 O ALA A 88 12.442 31.738 12.420 1.00 0.00 O
|
| 661 |
+
ATOM 660 N CYS A 89 11.740 33.750 13.019 1.00 0.00 N
|
| 662 |
+
ATOM 661 CA CYS A 89 10.456 33.256 13.503 1.00 0.00 C
|
| 663 |
+
ATOM 662 C CYS A 89 9.302 33.984 12.826 1.00 0.00 C
|
| 664 |
+
ATOM 663 CB CYS A 89 10.356 33.422 15.020 1.00 0.00 C
|
| 665 |
+
ATOM 664 O CYS A 89 9.457 35.121 12.376 1.00 0.00 O
|
| 666 |
+
ATOM 665 SG CYS A 89 11.645 32.547 15.934 1.00 0.00 S
|
| 667 |
+
ATOM 666 N PHE A 90 8.192 33.357 12.733 1.00 0.00 N
|
| 668 |
+
ATOM 667 CA PHE A 90 6.973 33.966 12.216 1.00 0.00 C
|
| 669 |
+
ATOM 668 C PHE A 90 5.744 33.399 12.918 1.00 0.00 C
|
| 670 |
+
ATOM 669 CB PHE A 90 6.860 33.749 10.703 1.00 0.00 C
|
| 671 |
+
ATOM 670 O PHE A 90 5.803 32.317 13.505 1.00 0.00 O
|
| 672 |
+
ATOM 671 CG PHE A 90 6.757 32.301 10.305 1.00 0.00 C
|
| 673 |
+
ATOM 672 CD1 PHE A 90 7.901 31.544 10.086 1.00 0.00 C
|
| 674 |
+
ATOM 673 CD2 PHE A 90 5.516 31.700 10.148 1.00 0.00 C
|
| 675 |
+
ATOM 674 CE1 PHE A 90 7.808 30.203 9.716 1.00 0.00 C
|
| 676 |
+
ATOM 675 CE2 PHE A 90 5.415 30.361 9.779 1.00 0.00 C
|
| 677 |
+
ATOM 676 CZ PHE A 90 6.562 29.615 9.562 1.00 0.00 C
|
| 678 |
+
ATOM 677 N GLY A 91 4.643 34.145 12.908 1.00 0.00 N
|
| 679 |
+
ATOM 678 CA GLY A 91 3.414 33.700 13.546 1.00 0.00 C
|
| 680 |
+
ATOM 679 C GLY A 91 2.187 34.452 13.065 1.00 0.00 C
|
| 681 |
+
ATOM 680 O GLY A 91 2.304 35.525 12.469 1.00 0.00 O
|
| 682 |
+
ATOM 681 N CYS A 92 1.123 33.879 13.293 1.00 0.00 N
|
| 683 |
+
ATOM 682 CA CYS A 92 -0.192 34.455 13.036 1.00 0.00 C
|
| 684 |
+
ATOM 683 C CYS A 92 -0.951 34.683 14.338 1.00 0.00 C
|
| 685 |
+
ATOM 684 CB CYS A 92 -1.005 33.548 12.114 1.00 0.00 C
|
| 686 |
+
ATOM 685 O CYS A 92 -0.833 33.895 15.277 1.00 0.00 O
|
| 687 |
+
ATOM 686 SG CYS A 92 -0.238 33.276 10.501 1.00 0.00 S
|
| 688 |
+
ATOM 687 N GLY A 93 -1.607 35.725 14.384 1.00 0.00 N
|
| 689 |
+
ATOM 688 CA GLY A 93 -2.395 36.056 15.561 1.00 0.00 C
|
| 690 |
+
ATOM 689 C GLY A 93 -3.526 37.024 15.270 1.00 0.00 C
|
| 691 |
+
ATOM 690 O GLY A 93 -3.841 37.287 14.107 1.00 0.00 O
|
| 692 |
+
ATOM 691 N ASP A 94 -4.238 37.383 16.215 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA ASP A 94 -5.340 38.340 16.195 1.00 0.00 C
|
| 694 |
+
ATOM 693 C ASP A 94 -5.048 39.532 17.104 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB ASP A 94 -6.647 37.665 16.616 1.00 0.00 C
|
| 696 |
+
ATOM 695 O ASP A 94 -4.913 39.374 18.320 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG ASP A 94 -7.856 38.572 16.473 1.00 0.00 C
|
| 698 |
+
ATOM 697 OD1 ASP A 94 -7.688 39.810 16.427 1.00 0.00 O
|
| 699 |
+
ATOM 698 OD2 ASP A 94 -8.988 38.044 16.409 1.00 0.00 O
|
| 700 |
+
ATOM 699 N SER A 95 -5.006 40.719 16.546 1.00 0.00 N
|
| 701 |
+
ATOM 700 CA SER A 95 -4.538 41.909 17.250 1.00 0.00 C
|
| 702 |
+
ATOM 701 C SER A 95 -5.562 42.382 18.277 1.00 0.00 C
|
| 703 |
+
ATOM 702 CB SER A 95 -4.238 43.035 16.260 1.00 0.00 C
|
| 704 |
+
ATOM 703 O SER A 95 -5.267 43.252 19.099 1.00 0.00 O
|
| 705 |
+
ATOM 704 OG SER A 95 -5.398 43.377 15.520 1.00 0.00 O
|
| 706 |
+
ATOM 705 N SER A 96 -6.673 41.892 18.196 1.00 0.00 N
|
| 707 |
+
ATOM 706 CA SER A 96 -7.652 42.221 19.228 1.00 0.00 C
|
| 708 |
+
ATOM 707 C SER A 96 -7.272 41.599 20.569 1.00 0.00 C
|
| 709 |
+
ATOM 708 CB SER A 96 -9.046 41.748 18.814 1.00 0.00 C
|
| 710 |
+
ATOM 709 O SER A 96 -7.806 41.985 21.610 1.00 0.00 O
|
| 711 |
+
ATOM 710 OG SER A 96 -9.098 40.334 18.746 1.00 0.00 O
|
| 712 |
+
ATOM 711 N TYR A 97 -6.380 40.636 20.556 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA TYR A 97 -5.894 40.028 21.790 1.00 0.00 C
|
| 714 |
+
ATOM 713 C TYR A 97 -4.629 40.723 22.279 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB TYR A 97 -5.623 38.535 21.582 1.00 0.00 C
|
| 716 |
+
ATOM 715 O TYR A 97 -3.829 41.207 21.474 1.00 0.00 O
|
| 717 |
+
ATOM 716 CG TYR A 97 -6.863 37.729 21.279 1.00 0.00 C
|
| 718 |
+
ATOM 717 CD1 TYR A 97 -7.769 37.404 22.286 1.00 0.00 C
|
| 719 |
+
ATOM 718 CD2 TYR A 97 -7.130 37.290 19.987 1.00 0.00 C
|
| 720 |
+
ATOM 719 CE1 TYR A 97 -8.911 36.660 22.011 1.00 0.00 C
|
| 721 |
+
ATOM 720 CE2 TYR A 97 -8.269 36.546 19.700 1.00 0.00 C
|
| 722 |
+
ATOM 721 OH TYR A 97 -10.282 35.500 20.440 1.00 0.00 O
|
| 723 |
+
ATOM 722 CZ TYR A 97 -9.153 36.236 20.718 1.00 0.00 C
|
| 724 |
+
ATOM 723 N GLU A 98 -4.504 40.776 23.544 1.00 0.00 N
|
| 725 |
+
ATOM 724 CA GLU A 98 -3.425 41.510 24.198 1.00 0.00 C
|
| 726 |
+
ATOM 725 C GLU A 98 -2.058 40.966 23.788 1.00 0.00 C
|
| 727 |
+
ATOM 726 CB GLU A 98 -3.578 41.449 25.720 1.00 0.00 C
|
| 728 |
+
ATOM 727 O GLU A 98 -1.108 41.730 23.609 1.00 0.00 O
|
| 729 |
+
ATOM 728 CG GLU A 98 -2.502 42.213 26.478 1.00 0.00 C
|
| 730 |
+
ATOM 729 CD GLU A 98 -2.718 42.220 27.983 1.00 0.00 C
|
| 731 |
+
ATOM 730 OE1 GLU A 98 -3.693 41.594 28.459 1.00 0.00 O
|
| 732 |
+
ATOM 731 OE2 GLU A 98 -1.907 42.856 28.692 1.00 0.00 O
|
| 733 |
+
ATOM 732 N TYR A 99 -1.888 39.707 23.608 1.00 0.00 N
|
| 734 |
+
ATOM 733 CA TYR A 99 -0.583 39.120 23.328 1.00 0.00 C
|
| 735 |
+
ATOM 734 C TYR A 99 -0.450 38.765 21.852 1.00 0.00 C
|
| 736 |
+
ATOM 735 CB TYR A 99 -0.359 37.871 24.187 1.00 0.00 C
|
| 737 |
+
ATOM 736 O TYR A 99 0.011 37.674 21.507 1.00 0.00 O
|
| 738 |
+
ATOM 737 CG TYR A 99 -0.416 38.137 25.672 1.00 0.00 C
|
| 739 |
+
ATOM 738 CD1 TYR A 99 0.633 38.781 26.324 1.00 0.00 C
|
| 740 |
+
ATOM 739 CD2 TYR A 99 -1.518 37.746 26.425 1.00 0.00 C
|
| 741 |
+
ATOM 740 CE1 TYR A 99 0.587 39.028 27.692 1.00 0.00 C
|
| 742 |
+
ATOM 741 CE2 TYR A 99 -1.575 37.987 27.793 1.00 0.00 C
|
| 743 |
+
ATOM 742 OH TYR A 99 -0.571 38.868 29.772 1.00 0.00 O
|
| 744 |
+
ATOM 743 CZ TYR A 99 -0.520 38.627 28.417 1.00 0.00 C
|
| 745 |
+
ATOM 744 N PHE A 100 -0.756 39.695 21.030 1.00 0.00 N
|
| 746 |
+
ATOM 745 CA PHE A 100 -0.702 39.505 19.585 1.00 0.00 C
|
| 747 |
+
ATOM 746 C PHE A 100 0.639 38.913 19.167 1.00 0.00 C
|
| 748 |
+
ATOM 747 CB PHE A 100 -0.940 40.831 18.857 1.00 0.00 C
|
| 749 |
+
ATOM 748 O PHE A 100 1.685 39.534 19.362 1.00 0.00 O
|
| 750 |
+
ATOM 749 CG PHE A 100 -0.767 40.744 17.365 1.00 0.00 C
|
| 751 |
+
ATOM 750 CD1 PHE A 100 -1.603 39.941 16.599 1.00 0.00 C
|
| 752 |
+
ATOM 751 CD2 PHE A 100 0.233 41.466 16.726 1.00 0.00 C
|
| 753 |
+
ATOM 752 CE1 PHE A 100 -1.445 39.858 15.217 1.00 0.00 C
|
| 754 |
+
ATOM 753 CE2 PHE A 100 0.397 41.389 15.347 1.00 0.00 C
|
| 755 |
+
ATOM 754 CZ PHE A 100 -0.443 40.583 14.594 1.00 0.00 C
|
| 756 |
+
ATOM 755 N CYS A 101 0.652 37.716 18.686 1.00 0.00 N
|
| 757 |
+
ATOM 756 CA CYS A 101 1.801 36.958 18.204 1.00 0.00 C
|
| 758 |
+
ATOM 757 C CYS A 101 2.880 36.860 19.278 1.00 0.00 C
|
| 759 |
+
ATOM 758 CB CYS A 101 2.379 37.601 16.945 1.00 0.00 C
|
| 760 |
+
ATOM 759 O CYS A 101 4.071 36.861 18.967 1.00 0.00 O
|
| 761 |
+
ATOM 760 SG CYS A 101 1.332 37.415 15.485 1.00 0.00 S
|
| 762 |
+
ATOM 761 N GLY A 102 2.434 36.745 20.530 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 102 3.322 36.567 21.669 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 102 4.165 35.309 21.577 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 102 5.229 35.221 22.192 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ALA A 103 3.686 34.311 20.816 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ALA A 103 4.467 33.098 20.589 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ALA A 103 5.785 33.416 19.889 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ALA A 103 3.663 32.092 19.769 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ALA A 103 6.823 32.829 20.208 1.00 0.00 O
|
| 771 |
+
ATOM 770 N VAL A 104 5.764 34.361 18.922 1.00 0.00 N
|
| 772 |
+
ATOM 771 CA VAL A 104 6.974 34.758 18.211 1.00 0.00 C
|
| 773 |
+
ATOM 772 C VAL A 104 8.006 35.289 19.202 1.00 0.00 C
|
| 774 |
+
ATOM 773 CB VAL A 104 6.674 35.824 17.133 1.00 0.00 C
|
| 775 |
+
ATOM 774 O VAL A 104 9.167 34.872 19.183 1.00 0.00 O
|
| 776 |
+
ATOM 775 CG1 VAL A 104 7.969 36.349 16.517 1.00 0.00 C
|
| 777 |
+
ATOM 776 CG2 VAL A 104 5.761 35.246 16.052 1.00 0.00 C
|
| 778 |
+
ATOM 777 N ASP A 105 7.597 36.153 20.123 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA ASP A 105 8.502 36.720 21.118 1.00 0.00 C
|
| 780 |
+
ATOM 779 C ASP A 105 9.072 35.633 22.026 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB ASP A 105 7.783 37.780 21.956 1.00 0.00 C
|
| 782 |
+
ATOM 781 O ASP A 105 10.272 35.620 22.310 1.00 0.00 O
|
| 783 |
+
ATOM 782 CG ASP A 105 7.359 38.991 21.143 1.00 0.00 C
|
| 784 |
+
ATOM 783 OD1 ASP A 105 8.050 39.340 20.162 1.00 0.00 O
|
| 785 |
+
ATOM 784 OD2 ASP A 105 6.325 39.603 21.489 1.00 0.00 O
|
| 786 |
+
ATOM 785 N ALA A 106 8.219 34.758 22.475 1.00 0.00 N
|
| 787 |
+
ATOM 786 CA ALA A 106 8.641 33.700 23.389 1.00 0.00 C
|
| 788 |
+
ATOM 787 C ALA A 106 9.677 32.790 22.732 1.00 0.00 C
|
| 789 |
+
ATOM 788 CB ALA A 106 7.438 32.884 23.851 1.00 0.00 C
|
| 790 |
+
ATOM 789 O ALA A 106 10.679 32.431 23.355 1.00 0.00 O
|
| 791 |
+
ATOM 790 N ILE A 107 9.446 32.423 21.482 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA ILE A 107 10.355 31.542 20.757 1.00 0.00 C
|
| 793 |
+
ATOM 792 C ILE A 107 11.678 32.259 20.504 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB ILE A 107 9.738 31.069 19.421 1.00 0.00 C
|
| 795 |
+
ATOM 794 O ILE A 107 12.751 31.696 20.731 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG1 ILE A 107 8.484 30.227 19.681 1.00 0.00 C
|
| 797 |
+
ATOM 796 CG2 ILE A 107 10.764 30.284 18.600 1.00 0.00 C
|
| 798 |
+
ATOM 797 CD1 ILE A 107 7.588 30.057 18.461 1.00 0.00 C
|
| 799 |
+
ATOM 798 N GLU A 108 11.635 33.481 20.057 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA GLU A 108 12.857 34.239 19.803 1.00 0.00 C
|
| 801 |
+
ATOM 800 C GLU A 108 13.687 34.386 21.075 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB GLU A 108 12.525 35.617 19.228 1.00 0.00 C
|
| 803 |
+
ATOM 802 O GLU A 108 14.911 34.239 21.045 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG GLU A 108 12.070 35.585 17.776 1.00 0.00 C
|
| 805 |
+
ATOM 804 CD GLU A 108 11.881 36.969 17.176 1.00 0.00 C
|
| 806 |
+
ATOM 805 OE1 GLU A 108 11.819 37.958 17.939 1.00 0.00 O
|
| 807 |
+
ATOM 806 OE2 GLU A 108 11.790 37.063 15.931 1.00 0.00 O
|
| 808 |
+
ATOM 807 N GLU A 109 13.000 34.746 22.190 1.00 0.00 N
|
| 809 |
+
ATOM 808 CA GLU A 109 13.711 34.891 23.456 1.00 0.00 C
|
| 810 |
+
ATOM 809 C GLU A 109 14.431 33.601 23.836 1.00 0.00 C
|
| 811 |
+
ATOM 810 CB GLU A 109 12.747 35.303 24.571 1.00 0.00 C
|
| 812 |
+
ATOM 811 O GLU A 109 15.601 33.627 24.224 1.00 0.00 O
|
| 813 |
+
ATOM 812 CG GLU A 109 13.425 35.549 25.911 1.00 0.00 C
|
| 814 |
+
ATOM 813 CD GLU A 109 12.454 35.949 27.010 1.00 0.00 C
|
| 815 |
+
ATOM 814 OE1 GLU A 109 11.246 36.109 26.725 1.00 0.00 O
|
| 816 |
+
ATOM 815 OE2 GLU A 109 12.906 36.104 28.167 1.00 0.00 O
|
| 817 |
+
ATOM 816 N LYS A 110 13.744 32.483 23.753 1.00 0.00 N
|
| 818 |
+
ATOM 817 CA LYS A 110 14.366 31.208 24.100 1.00 0.00 C
|
| 819 |
+
ATOM 818 C LYS A 110 15.529 30.890 23.164 1.00 0.00 C
|
| 820 |
+
ATOM 819 CB LYS A 110 13.335 30.078 24.056 1.00 0.00 C
|
| 821 |
+
ATOM 820 O LYS A 110 16.586 30.440 23.610 1.00 0.00 O
|
| 822 |
+
ATOM 821 CG LYS A 110 13.858 28.744 24.566 1.00 0.00 C
|
| 823 |
+
ATOM 822 CD LYS A 110 12.723 27.763 24.832 1.00 0.00 C
|
| 824 |
+
ATOM 823 CE LYS A 110 13.238 26.455 25.416 1.00 0.00 C
|
| 825 |
+
ATOM 824 NZ LYS A 110 12.121 25.532 25.780 1.00 0.00 N
|
| 826 |
+
ATOM 825 N LEU A 111 15.406 31.147 21.879 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA LEU A 111 16.466 30.878 20.912 1.00 0.00 C
|
| 828 |
+
ATOM 827 C LEU A 111 17.681 31.760 21.177 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB LEU A 111 15.959 31.103 19.485 1.00 0.00 C
|
| 830 |
+
ATOM 829 O LEU A 111 18.821 31.294 21.099 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG LEU A 111 15.046 30.019 18.910 1.00 0.00 C
|
| 832 |
+
ATOM 831 CD1 LEU A 111 14.372 30.515 17.635 1.00 0.00 C
|
| 833 |
+
ATOM 832 CD2 LEU A 111 15.837 28.743 18.642 1.00 0.00 C
|
| 834 |
+
ATOM 833 N LYS A 112 17.482 33.020 21.491 1.00 0.00 N
|
| 835 |
+
ATOM 834 CA LYS A 112 18.583 33.915 21.830 1.00 0.00 C
|
| 836 |
+
ATOM 835 C LYS A 112 19.344 33.412 23.053 1.00 0.00 C
|
| 837 |
+
ATOM 836 CB LYS A 112 18.065 35.332 22.082 1.00 0.00 C
|
| 838 |
+
ATOM 837 O LYS A 112 20.577 33.418 23.070 1.00 0.00 O
|
| 839 |
+
ATOM 838 CG LYS A 112 17.684 36.086 20.816 1.00 0.00 C
|
| 840 |
+
ATOM 839 CD LYS A 112 17.113 37.462 21.135 1.00 0.00 C
|
| 841 |
+
ATOM 840 CE LYS A 112 16.611 38.164 19.880 1.00 0.00 C
|
| 842 |
+
ATOM 841 NZ LYS A 112 15.962 39.471 20.199 1.00 0.00 N
|
| 843 |
+
ATOM 842 N ASN A 113 18.590 32.955 24.019 1.00 0.00 N
|
| 844 |
+
ATOM 843 CA ASN A 113 19.195 32.438 25.243 1.00 0.00 C
|
| 845 |
+
ATOM 844 C ASN A 113 19.995 31.166 24.977 1.00 0.00 C
|
| 846 |
+
ATOM 845 CB ASN A 113 18.124 32.180 26.304 1.00 0.00 C
|
| 847 |
+
ATOM 846 O ASN A 113 20.929 30.849 25.716 1.00 0.00 O
|
| 848 |
+
ATOM 847 CG ASN A 113 17.544 33.461 26.873 1.00 0.00 C
|
| 849 |
+
ATOM 848 ND2 ASN A 113 16.351 33.367 27.447 1.00 0.00 N
|
| 850 |
+
ATOM 849 OD1 ASN A 113 18.164 34.524 26.796 1.00 0.00 O
|
| 851 |
+
ATOM 850 N LEU A 114 19.673 30.500 23.882 1.00 0.00 N
|
| 852 |
+
ATOM 851 CA LEU A 114 20.360 29.266 23.517 1.00 0.00 C
|
| 853 |
+
ATOM 852 C LEU A 114 21.536 29.554 22.589 1.00 0.00 C
|
| 854 |
+
ATOM 853 CB LEU A 114 19.392 28.290 22.845 1.00 0.00 C
|
| 855 |
+
ATOM 854 O LEU A 114 22.248 28.633 22.178 1.00 0.00 O
|
| 856 |
+
ATOM 855 CG LEU A 114 18.301 27.696 23.737 1.00 0.00 C
|
| 857 |
+
ATOM 856 CD1 LEU A 114 17.305 26.902 22.898 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD2 LEU A 114 18.916 26.815 24.820 1.00 0.00 C
|
| 859 |
+
ATOM 858 N GLY A 115 21.697 30.864 22.215 1.00 0.00 N
|
| 860 |
+
ATOM 859 CA GLY A 115 22.858 31.256 21.431 1.00 0.00 C
|
| 861 |
+
ATOM 860 C GLY A 115 22.598 31.248 19.936 1.00 0.00 C
|
| 862 |
+
ATOM 861 O GLY A 115 23.535 31.324 19.138 1.00 0.00 O
|
| 863 |
+
ATOM 862 N ALA A 116 21.346 31.114 19.554 1.00 0.00 N
|
| 864 |
+
ATOM 863 CA ALA A 116 21.023 31.217 18.134 1.00 0.00 C
|
| 865 |
+
ATOM 864 C ALA A 116 21.186 32.650 17.637 1.00 0.00 C
|
| 866 |
+
ATOM 865 CB ALA A 116 19.601 30.725 17.874 1.00 0.00 C
|
| 867 |
+
ATOM 866 O ALA A 116 21.132 33.597 18.425 1.00 0.00 O
|
| 868 |
+
ATOM 867 N GLU A 117 21.391 32.776 16.380 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA GLU A 117 21.444 34.081 15.727 1.00 0.00 C
|
| 870 |
+
ATOM 869 C GLU A 117 20.121 34.410 15.043 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB GLU A 117 22.589 34.126 14.710 1.00 0.00 C
|
| 872 |
+
ATOM 871 O GLU A 117 19.786 33.822 14.013 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG GLU A 117 22.787 35.492 14.069 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD GLU A 117 23.901 35.513 13.035 1.00 0.00 C
|
| 875 |
+
ATOM 874 OE1 GLU A 117 24.660 34.522 12.940 1.00 0.00 O
|
| 876 |
+
ATOM 875 OE2 GLU A 117 24.016 36.529 12.313 1.00 0.00 O
|
| 877 |
+
ATOM 876 N ILE A 118 19.389 35.334 15.624 1.00 0.00 N
|
| 878 |
+
ATOM 877 CA ILE A 118 18.160 35.807 14.998 1.00 0.00 C
|
| 879 |
+
ATOM 878 C ILE A 118 18.497 36.712 13.816 1.00 0.00 C
|
| 880 |
+
ATOM 879 CB ILE A 118 17.263 36.557 16.009 1.00 0.00 C
|
| 881 |
+
ATOM 880 O ILE A 118 18.987 37.829 14.001 1.00 0.00 O
|
| 882 |
+
ATOM 881 CG1 ILE A 118 17.063 35.715 17.274 1.00 0.00 C
|
| 883 |
+
ATOM 882 CG2 ILE A 118 15.917 36.917 15.372 1.00 0.00 C
|
| 884 |
+
ATOM 883 CD1 ILE A 118 16.344 34.395 17.032 1.00 0.00 C
|
| 885 |
+
ATOM 884 N VAL A 119 18.138 36.323 12.544 1.00 0.00 N
|
| 886 |
+
ATOM 885 CA VAL A 119 18.668 36.997 11.362 1.00 0.00 C
|
| 887 |
+
ATOM 886 C VAL A 119 17.657 38.022 10.855 1.00 0.00 C
|
| 888 |
+
ATOM 887 CB VAL A 119 19.015 35.990 10.242 1.00 0.00 C
|
| 889 |
+
ATOM 888 O VAL A 119 17.967 38.823 9.971 1.00 0.00 O
|
| 890 |
+
ATOM 889 CG1 VAL A 119 20.153 35.069 10.677 1.00 0.00 C
|
| 891 |
+
ATOM 890 CG2 VAL A 119 17.781 35.175 9.858 1.00 0.00 C
|
| 892 |
+
ATOM 891 N GLN A 120 16.477 38.034 11.362 1.00 0.00 N
|
| 893 |
+
ATOM 892 CA GLN A 120 15.408 38.954 10.986 1.00 0.00 C
|
| 894 |
+
ATOM 893 C GLN A 120 14.359 39.058 12.088 1.00 0.00 C
|
| 895 |
+
ATOM 894 CB GLN A 120 14.753 38.510 9.677 1.00 0.00 C
|
| 896 |
+
ATOM 895 O GLN A 120 14.061 38.071 12.764 1.00 0.00 O
|
| 897 |
+
ATOM 896 CG GLN A 120 13.696 39.476 9.160 1.00 0.00 C
|
| 898 |
+
ATOM 897 CD GLN A 120 14.271 40.826 8.775 1.00 0.00 C
|
| 899 |
+
ATOM 898 NE2 GLN A 120 13.467 41.644 8.104 1.00 0.00 N
|
| 900 |
+
ATOM 899 OE1 GLN A 120 15.429 41.131 9.078 1.00 0.00 O
|
| 901 |
+
ATOM 900 N ASP A 121 13.865 40.288 12.293 1.00 0.00 N
|
| 902 |
+
ATOM 901 CA ASP A 121 12.737 40.470 13.203 1.00 0.00 C
|
| 903 |
+
ATOM 902 C ASP A 121 11.563 39.578 12.809 1.00 0.00 C
|
| 904 |
+
ATOM 903 CB ASP A 121 12.298 41.935 13.227 1.00 0.00 C
|
| 905 |
+
ATOM 904 O ASP A 121 11.260 39.429 11.622 1.00 0.00 O
|
| 906 |
+
ATOM 905 CG ASP A 121 13.287 42.839 13.943 1.00 0.00 C
|
| 907 |
+
ATOM 906 OD1 ASP A 121 14.191 42.325 14.637 1.00 0.00 O
|
| 908 |
+
ATOM 907 OD2 ASP A 121 13.160 44.076 13.815 1.00 0.00 O
|
| 909 |
+
ATOM 908 N GLY A 122 10.971 38.947 13.810 1.00 0.00 N
|
| 910 |
+
ATOM 909 CA GLY A 122 9.910 37.980 13.579 1.00 0.00 C
|
| 911 |
+
ATOM 910 C GLY A 122 8.739 38.553 12.803 1.00 0.00 C
|
| 912 |
+
ATOM 911 O GLY A 122 8.328 39.691 13.042 1.00 0.00 O
|
| 913 |
+
ATOM 912 N LEU A 123 8.239 37.902 11.837 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA LEU A 123 7.052 38.267 11.073 1.00 0.00 C
|
| 915 |
+
ATOM 914 C LEU A 123 5.785 38.020 11.886 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB LEU A 123 6.994 37.479 9.763 1.00 0.00 C
|
| 917 |
+
ATOM 916 O LEU A 123 5.586 36.925 12.416 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG LEU A 123 5.759 37.706 8.888 1.00 0.00 C
|
| 919 |
+
ATOM 918 CD1 LEU A 123 5.740 39.137 8.360 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD2 LEU A 123 5.727 36.705 7.739 1.00 0.00 C
|
| 921 |
+
ATOM 920 N ARG A 124 4.956 38.958 12.002 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA ARG A 124 3.692 38.882 12.727 1.00 0.00 C
|
| 923 |
+
ATOM 922 C ARG A 124 2.517 39.211 11.814 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB ARG A 124 3.704 39.830 13.929 1.00 0.00 C
|
| 925 |
+
ATOM 924 O ARG A 124 2.355 40.358 11.389 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG ARG A 124 4.739 39.474 14.984 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD ARG A 124 4.854 40.556 16.049 1.00 0.00 C
|
| 928 |
+
ATOM 927 NE ARG A 124 5.779 40.171 17.110 1.00 0.00 N
|
| 929 |
+
ATOM 928 NH1 ARG A 124 7.690 40.593 15.882 1.00 0.00 N
|
| 930 |
+
ATOM 929 NH2 ARG A 124 7.852 39.826 18.036 1.00 0.00 N
|
| 931 |
+
ATOM 930 CZ ARG A 124 7.105 40.198 17.007 1.00 0.00 C
|
| 932 |
+
ATOM 931 N ILE A 125 1.728 38.252 11.605 1.00 0.00 N
|
| 933 |
+
ATOM 932 CA ILE A 125 0.612 38.401 10.677 1.00 0.00 C
|
| 934 |
+
ATOM 933 C ILE A 125 -0.693 38.540 11.458 1.00 0.00 C
|
| 935 |
+
ATOM 934 CB ILE A 125 0.527 37.209 9.699 1.00 0.00 C
|
| 936 |
+
ATOM 935 O ILE A 125 -1.003 37.708 12.314 1.00 0.00 O
|
| 937 |
+
ATOM 936 CG1 ILE A 125 1.823 37.089 8.889 1.00 0.00 C
|
| 938 |
+
ATOM 937 CG2 ILE A 125 -0.686 37.354 8.774 1.00 0.00 C
|
| 939 |
+
ATOM 938 CD1 ILE A 125 1.943 35.793 8.099 1.00 0.00 C
|
| 940 |
+
ATOM 939 N ASP A 126 -1.430 39.595 11.159 1.00 0.00 N
|
| 941 |
+
ATOM 940 CA ASP A 126 -2.747 39.841 11.741 1.00 0.00 C
|
| 942 |
+
ATOM 941 C ASP A 126 -3.856 39.360 10.810 1.00 0.00 C
|
| 943 |
+
ATOM 942 CB ASP A 126 -2.927 41.328 12.052 1.00 0.00 C
|
| 944 |
+
ATOM 943 O ASP A 126 -4.002 39.866 9.695 1.00 0.00 O
|
| 945 |
+
ATOM 944 CG ASP A 126 -4.116 41.605 12.954 1.00 0.00 C
|
| 946 |
+
ATOM 945 OD1 ASP A 126 -4.750 40.644 13.440 1.00 0.00 O
|
| 947 |
+
ATOM 946 OD2 ASP A 126 -4.423 42.796 13.179 1.00 0.00 O
|
| 948 |
+
ATOM 947 N GLY A 127 -4.607 38.469 11.342 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA GLY A 127 -5.752 37.984 10.589 1.00 0.00 C
|
| 950 |
+
ATOM 949 C GLY A 127 -5.378 36.975 9.519 1.00 0.00 C
|
| 951 |
+
ATOM 950 O GLY A 127 -4.530 36.109 9.744 1.00 0.00 O
|
| 952 |
+
ATOM 951 N ASP A 128 -6.030 37.068 8.332 1.00 0.00 N
|
| 953 |
+
ATOM 952 CA ASP A 128 -5.880 36.116 7.236 1.00 0.00 C
|
| 954 |
+
ATOM 953 C ASP A 128 -4.576 36.354 6.478 1.00 0.00 C
|
| 955 |
+
ATOM 954 CB ASP A 128 -7.070 36.209 6.278 1.00 0.00 C
|
| 956 |
+
ATOM 955 O ASP A 128 -4.393 37.404 5.860 1.00 0.00 O
|
| 957 |
+
ATOM 956 CG ASP A 128 -7.051 35.135 5.204 1.00 0.00 C
|
| 958 |
+
ATOM 957 OD1 ASP A 128 -6.032 34.424 5.070 1.00 0.00 O
|
| 959 |
+
ATOM 958 OD2 ASP A 128 -8.064 35.001 4.484 1.00 0.00 O
|
| 960 |
+
ATOM 959 N PRO A 129 -3.611 35.430 6.499 1.00 0.00 N
|
| 961 |
+
ATOM 960 CA PRO A 129 -2.317 35.631 5.845 1.00 0.00 C
|
| 962 |
+
ATOM 961 C PRO A 129 -2.433 35.748 4.327 1.00 0.00 C
|
| 963 |
+
ATOM 962 CB PRO A 129 -1.525 34.381 6.237 1.00 0.00 C
|
| 964 |
+
ATOM 963 O PRO A 129 -1.527 36.270 3.672 1.00 0.00 O
|
| 965 |
+
ATOM 964 CG PRO A 129 -2.565 33.354 6.552 1.00 0.00 C
|
| 966 |
+
ATOM 965 CD PRO A 129 -3.745 34.044 7.171 1.00 0.00 C
|
| 967 |
+
ATOM 966 N ARG A 130 -3.441 35.274 3.683 1.00 0.00 N
|
| 968 |
+
ATOM 967 CA ARG A 130 -3.630 35.422 2.244 1.00 0.00 C
|
| 969 |
+
ATOM 968 C ARG A 130 -3.715 36.894 1.852 1.00 0.00 C
|
| 970 |
+
ATOM 969 CB ARG A 130 -4.889 34.684 1.788 1.00 0.00 C
|
| 971 |
+
ATOM 970 O ARG A 130 -3.259 37.282 0.774 1.00 0.00 O
|
| 972 |
+
ATOM 971 CG ARG A 130 -4.800 33.173 1.920 1.00 0.00 C
|
| 973 |
+
ATOM 972 CD ARG A 130 -6.164 32.512 1.777 1.00 0.00 C
|
| 974 |
+
ATOM 973 NE ARG A 130 -6.099 31.077 2.041 1.00 0.00 N
|
| 975 |
+
ATOM 974 NH1 ARG A 130 -5.830 31.300 4.325 1.00 0.00 N
|
| 976 |
+
ATOM 975 NH2 ARG A 130 -5.895 29.216 3.371 1.00 0.00 N
|
| 977 |
+
ATOM 976 CZ ARG A 130 -5.942 30.535 3.245 1.00 0.00 C
|
| 978 |
+
ATOM 977 N ALA A 131 -4.280 37.619 2.739 1.00 0.00 N
|
| 979 |
+
ATOM 978 CA ALA A 131 -4.382 39.060 2.517 1.00 0.00 C
|
| 980 |
+
ATOM 979 C ALA A 131 -3.036 39.745 2.740 1.00 0.00 C
|
| 981 |
+
ATOM 980 CB ALA A 131 -5.442 39.665 3.433 1.00 0.00 C
|
| 982 |
+
ATOM 981 O ALA A 131 -2.871 40.923 2.416 1.00 0.00 O
|
| 983 |
+
ATOM 982 N ALA A 132 -2.118 39.133 3.375 1.00 0.00 N
|
| 984 |
+
ATOM 983 CA ALA A 132 -0.811 39.697 3.704 1.00 0.00 C
|
| 985 |
+
ATOM 984 C ALA A 132 0.299 39.006 2.919 1.00 0.00 C
|
| 986 |
+
ATOM 985 CB ALA A 132 -0.547 39.588 5.204 1.00 0.00 C
|
| 987 |
+
ATOM 986 O ALA A 132 1.449 38.965 3.363 1.00 0.00 O
|
| 988 |
+
ATOM 987 N ARG A 133 -0.062 38.400 1.771 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA ARG A 133 0.894 37.604 1.007 1.00 0.00 C
|
| 990 |
+
ATOM 989 C ARG A 133 2.135 38.421 0.662 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB ARG A 133 0.247 37.068 -0.272 1.00 0.00 C
|
| 992 |
+
ATOM 991 O ARG A 133 3.260 37.934 0.789 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG ARG A 133 1.143 36.137 -1.072 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD ARG A 133 0.447 35.622 -2.323 1.00 0.00 C
|
| 995 |
+
ATOM 994 NE ARG A 133 1.280 34.669 -3.050 1.00 0.00 N
|
| 996 |
+
ATOM 995 NH1 ARG A 133 2.459 36.276 -4.218 1.00 0.00 N
|
| 997 |
+
ATOM 996 NH2 ARG A 133 2.918 34.054 -4.538 1.00 0.00 N
|
| 998 |
+
ATOM 997 CZ ARG A 133 2.217 35.002 -3.934 1.00 0.00 C
|
| 999 |
+
ATOM 998 N ASP A 134 2.015 39.661 0.229 1.00 0.00 N
|
| 1000 |
+
ATOM 999 CA ASP A 134 3.155 40.484 -0.163 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 C ASP A 134 4.089 40.728 1.021 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CB ASP A 134 2.680 41.819 -0.741 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 O ASP A 134 5.311 40.755 0.858 1.00 0.00 O
|
| 1004 |
+
ATOM 1003 CG ASP A 134 2.075 41.683 -2.127 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 OD1 ASP A 134 2.233 40.618 -2.760 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 OD2 ASP A 134 1.439 42.653 -2.593 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 N ASP A 135 3.535 40.859 2.227 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 CA ASP A 135 4.344 41.013 3.433 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 C ASP A 135 5.132 39.740 3.733 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 CB ASP A 135 3.461 41.379 4.628 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 O ASP A 135 6.297 39.803 4.129 1.00 0.00 O
|
| 1012 |
+
ATOM 1011 CG ASP A 135 2.840 42.760 4.506 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 OD1 ASP A 135 3.383 43.609 3.767 1.00 0.00 O
|
| 1014 |
+
ATOM 1013 OD2 ASP A 135 1.800 43.001 5.157 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 N ILE A 136 4.493 38.603 3.535 1.00 0.00 N
|
| 1016 |
+
ATOM 1015 CA ILE A 136 5.144 37.320 3.777 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 C ILE A 136 6.298 37.134 2.795 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 CB ILE A 136 4.145 36.148 3.659 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 O ILE A 136 7.409 36.775 3.193 1.00 0.00 O
|
| 1020 |
+
ATOM 1019 CG1 ILE A 136 3.015 36.306 4.683 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CG2 ILE A 136 4.861 34.807 3.836 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 CD1 ILE A 136 1.823 35.389 4.436 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 N VAL A 137 6.079 37.428 1.544 1.00 0.00 N
|
| 1024 |
+
ATOM 1023 CA VAL A 137 7.091 37.315 0.498 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 C VAL A 137 8.239 38.281 0.784 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 CB VAL A 137 6.495 37.594 -0.900 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 O VAL A 137 9.411 37.904 0.696 1.00 0.00 O
|
| 1028 |
+
ATOM 1027 CG1 VAL A 137 7.605 37.766 -1.935 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CG2 VAL A 137 5.549 36.467 -1.309 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 N GLY A 138 7.896 39.546 1.088 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 CA GLY A 138 8.915 40.526 1.431 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 C GLY A 138 9.779 40.102 2.603 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 O GLY A 138 11.000 40.269 2.573 1.00 0.00 O
|
| 1034 |
+
ATOM 1033 N TRP A 139 9.139 39.583 3.630 1.00 0.00 N
|
| 1035 |
+
ATOM 1034 CA TRP A 139 9.873 39.112 4.799 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 C TRP A 139 10.816 37.972 4.428 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 CB TRP A 139 8.904 38.654 5.894 1.00 0.00 C
|
| 1038 |
+
ATOM 1037 O TRP A 139 11.957 37.925 4.893 1.00 0.00 O
|
| 1039 |
+
ATOM 1038 CG TRP A 139 9.577 38.250 7.172 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 CD1 TRP A 139 10.021 39.076 8.166 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 CD2 TRP A 139 9.885 36.916 7.590 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 CE2 TRP A 139 10.516 37.010 8.849 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CE3 TRP A 139 9.687 35.651 7.021 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 NE1 TRP A 139 10.586 38.336 9.179 1.00 0.00 N
|
| 1045 |
+
ATOM 1044 CH2 TRP A 139 10.746 34.657 8.972 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 CZ2 TRP A 139 10.951 35.883 9.552 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 CZ3 TRP A 139 10.122 34.531 7.720 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 N ALA A 140 10.359 36.992 3.595 1.00 0.00 N
|
| 1049 |
+
ATOM 1048 CA ALA A 140 11.215 35.899 3.141 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 C ALA A 140 12.447 36.432 2.415 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 CB ALA A 140 10.433 34.953 2.232 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 O ALA A 140 13.557 35.933 2.615 1.00 0.00 O
|
| 1053 |
+
ATOM 1052 N HIS A 141 12.268 37.513 1.665 1.00 0.00 N
|
| 1054 |
+
ATOM 1053 CA HIS A 141 13.391 38.131 0.970 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 C HIS A 141 14.355 38.785 1.954 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CB HIS A 141 12.892 39.166 -0.040 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 O HIS A 141 15.574 38.694 1.790 1.00 0.00 O
|
| 1058 |
+
ATOM 1057 CG HIS A 141 12.228 38.563 -1.238 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CD2 HIS A 141 11.958 37.273 -1.549 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 ND1 HIS A 141 11.758 39.321 -2.288 1.00 0.00 N
|
| 1061 |
+
ATOM 1060 CE1 HIS A 141 11.226 38.521 -3.197 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 NE2 HIS A 141 11.335 37.273 -2.773 1.00 0.00 N
|
| 1063 |
+
ATOM 1062 N ASP A 142 13.834 39.387 2.944 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA ASP A 142 14.680 40.008 3.958 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C ASP A 142 15.494 38.959 4.712 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB ASP A 142 13.833 40.822 4.938 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O ASP A 142 16.679 39.163 4.984 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 CG ASP A 142 13.239 42.072 4.313 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 OD1 ASP A 142 13.730 42.516 3.252 1.00 0.00 O
|
| 1070 |
+
ATOM 1069 OD2 ASP A 142 12.273 42.620 4.887 1.00 0.00 O
|
| 1071 |
+
ATOM 1070 N VAL A 143 14.869 37.872 5.035 1.00 0.00 N
|
| 1072 |
+
ATOM 1071 CA VAL A 143 15.557 36.787 5.724 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 C VAL A 143 16.713 36.280 4.866 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 CB VAL A 143 14.594 35.627 6.061 1.00 0.00 C
|
| 1075 |
+
ATOM 1074 O VAL A 143 17.835 36.121 5.354 1.00 0.00 O
|
| 1076 |
+
ATOM 1075 CG1 VAL A 143 15.372 34.392 6.512 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CG2 VAL A 143 13.598 36.056 7.135 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 N ARG A 144 16.476 36.094 3.622 1.00 0.00 N
|
| 1079 |
+
ATOM 1078 CA ARG A 144 17.522 35.633 2.716 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 C ARG A 144 18.653 36.652 2.621 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CB ARG A 144 16.948 35.358 1.324 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 O ARG A 144 19.828 36.281 2.585 1.00 0.00 O
|
| 1083 |
+
ATOM 1082 CG ARG A 144 17.935 34.713 0.366 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 CD ARG A 144 17.278 34.342 -0.956 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 NE ARG A 144 16.583 35.480 -1.551 1.00 0.00 N
|
| 1086 |
+
ATOM 1085 NH1 ARG A 144 17.469 35.181 -3.664 1.00 0.00 N
|
| 1087 |
+
ATOM 1086 NH2 ARG A 144 16.012 36.904 -3.260 1.00 0.00 N
|
| 1088 |
+
ATOM 1087 CZ ARG A 144 16.690 35.853 -2.824 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 N GLY A 145 18.294 37.875 2.585 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 CA GLY A 145 19.279 38.938 2.470 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 C GLY A 145 20.175 39.058 3.688 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 O GLY A 145 21.299 39.554 3.593 1.00 0.00 O
|
| 1093 |
+
ATOM 1092 N ALA A 146 19.663 38.542 4.814 1.00 0.00 N
|
| 1094 |
+
ATOM 1093 CA ALA A 146 20.390 38.672 6.075 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 C ALA A 146 21.429 37.565 6.226 1.00 0.00 C
|
| 1096 |
+
ATOM 1095 CB ALA A 146 19.420 38.652 7.253 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 O ALA A 146 22.211 37.565 7.179 1.00 0.00 O
|
| 1098 |
+
ATOM 1097 N ILE A 147 21.401 36.678 5.289 1.00 0.00 N
|
| 1099 |
+
ATOM 1098 CA ILE A 147 22.321 35.554 5.421 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 C ILE A 147 23.403 35.645 4.347 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 CB ILE A 147 21.581 34.202 5.324 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 O ILE A 147 24.579 35.392 4.619 1.00 0.00 O
|
| 1103 |
+
ATOM 1102 CG1 ILE A 147 20.541 34.081 6.445 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CG2 ILE A 147 22.574 33.038 5.370 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 CD1 ILE A 147 19.557 32.936 6.254 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 OXT ILE A 147 22.549 35.970 3.573 1.00 0.00 O
|
| 1107 |
+
TER 1106 ILE A 147
|
| 1108 |
+
END
|
1akr/1akr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1d09/1d09_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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|
|
|
|
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|
|
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|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1d09_ligand
|
| 7 |
+
22 21 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P 46.0070 29.5840 15.9460 P.3 1 PAL 0.0776
|
| 14 |
+
2 O1P 45.9660 30.5120 17.1780 O.co2 1 PAL -0.5606
|
| 15 |
+
3 O2P 47.0690 28.5590 15.9510 O.co2 1 PAL -0.5606
|
| 16 |
+
4 O3P 46.3960 30.6030 14.7470 O.co2 1 PAL -0.5606
|
| 17 |
+
5 C1P 44.3640 29.0280 15.4540 C.3 1 PAL 0.1085
|
| 18 |
+
6 C1 43.2480 29.9560 15.9130 C.2 1 PAL 0.1943
|
| 19 |
+
7 O1 43.0070 31.0150 15.2890 O.2 1 PAL -0.3954
|
| 20 |
+
8 N2 42.6070 29.5920 17.0360 N.am 1 PAL -0.2687
|
| 21 |
+
9 C2 41.5030 30.3420 17.6060 C.3 1 PAL 0.1057
|
| 22 |
+
10 C4 41.8220 31.6970 18.1950 C.2 1 PAL 0.0618
|
| 23 |
+
11 O2 40.8690 32.4270 18.6500 O.co2 1 PAL -0.5665
|
| 24 |
+
12 O3 43.0400 31.9800 18.2310 O.co2 1 PAL -0.5665
|
| 25 |
+
13 C3 40.7170 29.4480 18.6010 C.3 1 PAL 0.0351
|
| 26 |
+
14 C5 41.4990 29.1320 19.8640 C.2 1 PAL 0.0387
|
| 27 |
+
15 O4 42.5700 29.7540 20.0760 O.co2 1 PAL -0.5688
|
| 28 |
+
16 O5 40.9980 28.2940 20.6580 O.co2 1 PAL -0.5688
|
| 29 |
+
17 H1 44.1890 28.0320 15.8868 H 1 PAL 0.0692
|
| 30 |
+
18 H2 44.3327 28.9616 14.3565 H 1 PAL 0.0692
|
| 31 |
+
19 H3 42.9063 28.7604 17.5039 H 1 PAL 0.1876
|
| 32 |
+
20 H4 40.8231 30.5478 16.7662 H 1 PAL 0.0745
|
| 33 |
+
21 H5 40.4661 28.5021 18.0988 H 1 PAL 0.0471
|
| 34 |
+
22 H6 39.7909 29.9697 18.8841 H 1 PAL 0.0471
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 1 5 1
|
| 37 |
+
2 1 4 ar
|
| 38 |
+
3 1 3 ar
|
| 39 |
+
4 1 2 ar
|
| 40 |
+
5 5 6 1
|
| 41 |
+
6 6 8 am
|
| 42 |
+
7 6 7 2
|
| 43 |
+
8 8 9 1
|
| 44 |
+
9 9 13 1
|
| 45 |
+
10 9 10 1
|
| 46 |
+
11 10 12 ar
|
| 47 |
+
12 10 11 ar
|
| 48 |
+
13 13 14 1
|
| 49 |
+
14 14 16 ar
|
| 50 |
+
15 14 15 ar
|
| 51 |
+
16 5 17 1
|
| 52 |
+
17 5 18 1
|
| 53 |
+
18 8 19 1
|
| 54 |
+
19 9 20 1
|
| 55 |
+
20 13 21 1
|
| 56 |
+
21 13 22 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 PAL 1
|
| 59 |
+
|
1d09/1d09_ligand.sdf
ADDED
|
@@ -0,0 +1,57 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1d09_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
26 25 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
46.0070 29.5840 15.9460 P 0 0 0 0 0
|
| 6 |
+
45.9660 30.5120 17.1780 O 0 0 0 0 0
|
| 7 |
+
47.0690 28.5590 15.9510 O 0 0 0 0 0
|
| 8 |
+
46.3960 30.6030 14.7470 O 0 0 0 0 0
|
| 9 |
+
44.3640 29.0280 15.4540 C 0 0 0 0 0
|
| 10 |
+
43.2480 29.9560 15.9130 C 0 0 0 0 0
|
| 11 |
+
43.0070 31.0150 15.2890 O 0 0 0 0 0
|
| 12 |
+
42.6070 29.5920 17.0360 N 0 0 0 0 0
|
| 13 |
+
41.5030 30.3420 17.6060 C 0 0 0 0 0
|
| 14 |
+
41.8220 31.6970 18.1950 C 0 0 0 0 0
|
| 15 |
+
40.8690 32.4270 18.6500 O 0 0 0 0 0
|
| 16 |
+
43.0400 31.9800 18.2310 O 0 0 0 0 0
|
| 17 |
+
40.7170 29.4480 18.6010 C 0 0 0 0 0
|
| 18 |
+
41.4990 29.1320 19.8640 C 0 0 0 0 0
|
| 19 |
+
42.5700 29.7540 20.0760 O 0 0 0 0 0
|
| 20 |
+
40.9980 28.2940 20.6580 O 0 0 0 0 0
|
| 21 |
+
45.2459 31.1394 17.0808 H 0 0 0 0 0
|
| 22 |
+
45.7365 31.2985 14.6931 H 0 0 0 0 0
|
| 23 |
+
44.1940 28.0561 15.9172 H 0 0 0 0 0
|
| 24 |
+
44.3398 28.9993 14.3646 H 0 0 0 0 0
|
| 25 |
+
42.9123 28.7438 17.5132 H 0 0 0 0 0
|
| 26 |
+
40.8800 30.6053 16.7512 H 0 0 0 0 0
|
| 27 |
+
40.0298 31.9856 18.5001 H 0 0 0 0 0
|
| 28 |
+
40.5021 28.5043 18.0997 H 0 0 0 0 0
|
| 29 |
+
39.8184 29.9904 18.8949 H 0 0 0 0 0
|
| 30 |
+
40.1828 27.9498 20.2857 H 0 0 0 0 0
|
| 31 |
+
1 5 1 0 0 0
|
| 32 |
+
1 4 1 0 0 0
|
| 33 |
+
1 3 2 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
5 6 1 0 0 0
|
| 36 |
+
6 8 1 0 0 0
|
| 37 |
+
6 7 2 0 0 0
|
| 38 |
+
8 9 1 0 0 0
|
| 39 |
+
9 13 1 0 0 0
|
| 40 |
+
9 10 1 0 0 0
|
| 41 |
+
10 12 2 0 0 0
|
| 42 |
+
10 11 1 0 0 0
|
| 43 |
+
13 14 1 0 0 0
|
| 44 |
+
14 16 1 0 0 0
|
| 45 |
+
14 15 2 0 0 0
|
| 46 |
+
2 17 1 0 0 0
|
| 47 |
+
4 18 1 0 0 0
|
| 48 |
+
5 19 1 0 0 0
|
| 49 |
+
5 20 1 0 0 0
|
| 50 |
+
8 21 1 0 0 0
|
| 51 |
+
9 22 1 0 0 0
|
| 52 |
+
11 23 1 0 0 0
|
| 53 |
+
13 24 1 0 0 0
|
| 54 |
+
13 25 1 0 0 0
|
| 55 |
+
16 26 1 0 0 0
|
| 56 |
+
M END
|
| 57 |
+
$$$$
|
1d09/1d09_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1d09/1d09_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ekb/1ekb_ligand.mol2
ADDED
|
@@ -0,0 +1,141 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ekb_ligand
|
| 7 |
+
63 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 6.4330 18.0640 16.5350 N.4 1 ASP 0.2391
|
| 14 |
+
2 CA 7.2100 18.6820 15.4150 C.3 1 ASP 0.0764
|
| 15 |
+
3 C 6.8510 17.9470 14.1220 C.2 1 ASP 0.2285
|
| 16 |
+
4 O 5.6790 17.8310 13.7540 O.2 1 ASP -0.3906
|
| 17 |
+
5 CB 8.7140 18.5340 15.7110 C.3 1 ASP 0.0607
|
| 18 |
+
6 CG 9.5930 19.3730 14.8000 C.2 1 ASP 0.0425
|
| 19 |
+
7 OD1 9.0670 20.0920 13.9250 O.co2 1 ASP -0.5686
|
| 20 |
+
8 OD2 10.8290 19.3150 14.9630 O.co2 1 ASP -0.5686
|
| 21 |
+
9 N 7.8740 17.4720 13.4270 N.am 1 ASP -0.2594
|
| 22 |
+
10 CA 7.6770 16.7080 12.2120 C.3 1 ASP 0.1424
|
| 23 |
+
11 C 7.6030 15.2690 12.7090 C.2 1 ASP 0.2057
|
| 24 |
+
12 O 7.1980 14.3640 11.9790 O.2 1 ASP -0.3943
|
| 25 |
+
13 CB 8.8730 16.8780 11.2740 C.3 1 ASP 0.0406
|
| 26 |
+
14 CG 8.9930 18.2900 10.7430 C.2 1 ASP 0.0393
|
| 27 |
+
15 OD1 7.9540 18.8510 10.3270 O.co2 1 ASP -0.5688
|
| 28 |
+
16 OD2 10.1180 18.8380 10.7490 O.co2 1 ASP -0.5688
|
| 29 |
+
17 N 7.9850 15.0770 13.9710 N.am 1 ASP -0.2621
|
| 30 |
+
18 CA 7.9920 13.7550 14.5970 C.3 1 ASP 0.1422
|
| 31 |
+
19 C 6.6310 13.0930 14.5570 C.2 1 ASP 0.2037
|
| 32 |
+
20 O 5.6060 13.7510 14.6820 O.2 1 ASP -0.3944
|
| 33 |
+
21 CB 8.4400 13.8530 16.0560 C.3 1 ASP 0.0406
|
| 34 |
+
22 CG 9.8860 14.2980 16.2060 C.2 1 ASP 0.0393
|
| 35 |
+
23 OD1 10.7940 13.5950 15.7070 O.co2 1 ASP -0.5688
|
| 36 |
+
24 OD2 10.1100 15.3540 16.8400 O.co2 1 ASP -0.5688
|
| 37 |
+
25 N 6.6240 11.7800 14.3930 N.am 1 LYK -0.2797
|
| 38 |
+
26 CA 5.3690 11.0530 14.3560 C.3 1 LYK 0.0651
|
| 39 |
+
27 C 5.1820 10.2220 15.6200 C.3 1 LYK 0.0671
|
| 40 |
+
28 O 4.0490 10.0730 16.0840 O.3 1 LYK -0.3927
|
| 41 |
+
29 CB 5.3180 10.1570 13.1190 C.3 1 LYK -0.0276
|
| 42 |
+
30 CG 5.3500 10.9310 11.8090 C.3 1 LYK -0.0461
|
| 43 |
+
31 CD 5.5280 10.0060 10.6060 C.3 1 LYK -0.0126
|
| 44 |
+
32 CE 5.5960 10.8040 9.3090 C.3 1 LYK -0.0354
|
| 45 |
+
33 NZ 5.6630 9.9310 8.1000 N.4 1 LYK 0.2185
|
| 46 |
+
34 H1 6.6555 18.5348 17.3981 H 1 ASP 0.2016
|
| 47 |
+
35 H2 6.6739 17.0883 16.6128 H 1 ASP 0.2016
|
| 48 |
+
36 H3 5.4464 18.1527 16.3485 H 1 ASP 0.2016
|
| 49 |
+
37 H4 6.9543 19.7477 15.3212 H 1 ASP 0.1117
|
| 50 |
+
38 H5 8.9916 17.4769 15.5866 H 1 ASP 0.0512
|
| 51 |
+
39 H6 8.8966 18.8411 16.7513 H 1 ASP 0.0512
|
| 52 |
+
40 H7 8.8048 17.6450 13.7489 H 1 ASP 0.1886
|
| 53 |
+
41 H8 6.7505 17.0041 11.6984 H 1 ASP 0.0819
|
| 54 |
+
42 H9 8.7561 16.1897 10.4240 H 1 ASP 0.0478
|
| 55 |
+
43 H10 9.7920 16.6282 11.8244 H 1 ASP 0.0478
|
| 56 |
+
44 H11 8.2779 15.8664 14.5105 H 1 ASP 0.1884
|
| 57 |
+
45 H12 8.7045 13.1214 14.0485 H 1 ASP 0.0819
|
| 58 |
+
46 H13 8.3275 12.8640 16.5242 H 1 ASP 0.0478
|
| 59 |
+
47 H14 7.7948 14.5788 16.5726 H 1 ASP 0.0478
|
| 60 |
+
48 H15 7.4880 11.2864 14.2941 H 1 LYK 0.1855
|
| 61 |
+
49 H16 4.5469 11.7813 14.2949 H 1 LYK 0.0579
|
| 62 |
+
50 H17 5.7909 10.6926 16.4060 H 1 LYK 0.0580
|
| 63 |
+
51 H18 5.5746 9.2174 15.4042 H 1 LYK 0.0580
|
| 64 |
+
52 H19 3.6840 10.9220 16.3040 H 1 LYK 0.2095
|
| 65 |
+
53 H20 4.3895 9.5682 13.1532 H 1 LYK 0.0288
|
| 66 |
+
54 H21 6.1835 9.4786 13.1441 H 1 LYK 0.0288
|
| 67 |
+
55 H22 6.1877 11.6434 11.8370 H 1 LYK 0.0268
|
| 68 |
+
56 H23 4.4041 11.4814 11.6977 H 1 LYK 0.0268
|
| 69 |
+
57 H24 4.6763 9.3117 10.5569 H 1 LYK 0.0317
|
| 70 |
+
58 H25 6.4603 9.4348 10.7262 H 1 LYK 0.0317
|
| 71 |
+
59 H26 6.4927 11.4406 9.3338 H 1 LYK 0.0813
|
| 72 |
+
60 H27 4.6990 11.4366 9.2373 H 1 LYK 0.0813
|
| 73 |
+
61 H28 5.7062 10.5054 7.2728 H 1 LYK 0.1994
|
| 74 |
+
62 H29 4.8422 9.3472 8.0611 H 1 LYK 0.1994
|
| 75 |
+
63 H30 6.4859 9.3509 8.1496 H 1 LYK 0.1994
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 2 1
|
| 78 |
+
2 2 3 1
|
| 79 |
+
3 2 5 1
|
| 80 |
+
4 3 4 2
|
| 81 |
+
5 3 9 am
|
| 82 |
+
6 5 6 1
|
| 83 |
+
7 6 7 ar
|
| 84 |
+
8 6 8 ar
|
| 85 |
+
9 9 10 1
|
| 86 |
+
10 10 11 1
|
| 87 |
+
11 10 13 1
|
| 88 |
+
12 11 12 2
|
| 89 |
+
13 11 17 am
|
| 90 |
+
14 13 14 1
|
| 91 |
+
15 14 15 ar
|
| 92 |
+
16 14 16 ar
|
| 93 |
+
17 17 18 1
|
| 94 |
+
18 18 19 1
|
| 95 |
+
19 18 21 1
|
| 96 |
+
20 19 20 2
|
| 97 |
+
21 19 25 am
|
| 98 |
+
22 21 22 1
|
| 99 |
+
23 22 23 ar
|
| 100 |
+
24 22 24 ar
|
| 101 |
+
25 25 26 1
|
| 102 |
+
26 26 27 1
|
| 103 |
+
27 26 29 1
|
| 104 |
+
28 27 28 1
|
| 105 |
+
29 29 30 1
|
| 106 |
+
30 30 31 1
|
| 107 |
+
31 31 32 1
|
| 108 |
+
32 32 33 1
|
| 109 |
+
33 1 34 1
|
| 110 |
+
34 1 35 1
|
| 111 |
+
35 1 36 1
|
| 112 |
+
36 2 37 1
|
| 113 |
+
37 5 38 1
|
| 114 |
+
38 5 39 1
|
| 115 |
+
39 9 40 1
|
| 116 |
+
40 10 41 1
|
| 117 |
+
41 13 42 1
|
| 118 |
+
42 13 43 1
|
| 119 |
+
43 17 44 1
|
| 120 |
+
44 18 45 1
|
| 121 |
+
45 21 46 1
|
| 122 |
+
46 21 47 1
|
| 123 |
+
47 25 48 1
|
| 124 |
+
48 26 49 1
|
| 125 |
+
49 27 50 1
|
| 126 |
+
50 27 51 1
|
| 127 |
+
51 28 52 1
|
| 128 |
+
52 29 53 1
|
| 129 |
+
53 29 54 1
|
| 130 |
+
54 30 55 1
|
| 131 |
+
55 30 56 1
|
| 132 |
+
56 31 57 1
|
| 133 |
+
57 31 58 1
|
| 134 |
+
58 32 59 1
|
| 135 |
+
59 32 60 1
|
| 136 |
+
60 33 61 1
|
| 137 |
+
61 33 62 1
|
| 138 |
+
62 33 63 1
|
| 139 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 140 |
+
1 ASP 1
|
| 141 |
+
|
1ekb/1ekb_ligand.sdf
ADDED
|
@@ -0,0 +1,137 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ekb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
66 65 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.4330 18.0640 16.5350 N 0 3 0 0 0
|
| 6 |
+
7.2100 18.6820 15.4150 C 0 0 0 0 0
|
| 7 |
+
6.8510 17.9470 14.1220 C 0 0 0 0 0
|
| 8 |
+
5.6790 17.8310 13.7540 O 0 0 0 0 0
|
| 9 |
+
8.7140 18.5340 15.7110 C 0 0 0 0 0
|
| 10 |
+
9.5930 19.3730 14.8000 C 0 0 0 0 0
|
| 11 |
+
9.0670 20.0920 13.9250 O 0 0 0 0 0
|
| 12 |
+
10.8290 19.3150 14.9630 O 0 0 0 0 0
|
| 13 |
+
7.8740 17.4720 13.4270 N 0 0 0 0 0
|
| 14 |
+
7.6770 16.7080 12.2120 C 0 0 0 0 0
|
| 15 |
+
7.6030 15.2690 12.7090 C 0 0 0 0 0
|
| 16 |
+
7.1980 14.3640 11.9790 O 0 0 0 0 0
|
| 17 |
+
8.8730 16.8780 11.2740 C 0 0 0 0 0
|
| 18 |
+
8.9930 18.2900 10.7430 C 0 0 0 0 0
|
| 19 |
+
7.9540 18.8510 10.3270 O 0 0 0 0 0
|
| 20 |
+
10.1180 18.8380 10.7490 O 0 0 0 0 0
|
| 21 |
+
7.9850 15.0770 13.9710 N 0 0 0 0 0
|
| 22 |
+
7.9920 13.7550 14.5970 C 0 0 0 0 0
|
| 23 |
+
6.6310 13.0930 14.5570 C 0 0 0 0 0
|
| 24 |
+
5.6060 13.7510 14.6820 O 0 0 0 0 0
|
| 25 |
+
8.4400 13.8530 16.0560 C 0 0 0 0 0
|
| 26 |
+
9.8860 14.2980 16.2060 C 0 0 0 0 0
|
| 27 |
+
10.7940 13.5950 15.7070 O 0 0 0 0 0
|
| 28 |
+
10.1100 15.3540 16.8400 O 0 0 0 0 0
|
| 29 |
+
6.6240 11.7800 14.3930 N 0 0 0 0 0
|
| 30 |
+
5.3690 11.0530 14.3560 C 0 0 0 0 0
|
| 31 |
+
5.1820 10.2220 15.6200 C 0 0 0 0 0
|
| 32 |
+
4.0490 10.0730 16.0840 O 0 0 0 0 0
|
| 33 |
+
5.3180 10.1570 13.1190 C 0 0 0 0 0
|
| 34 |
+
5.3500 10.9310 11.8090 C 0 0 0 0 0
|
| 35 |
+
5.5280 10.0060 10.6060 C 0 0 0 0 0
|
| 36 |
+
5.5960 10.8040 9.3090 C 0 0 0 0 0
|
| 37 |
+
5.6630 9.9310 8.1000 N 0 3 0 0 0
|
| 38 |
+
5.4349 18.1576 16.3470 H 0 0 0 0 0
|
| 39 |
+
6.6748 17.0759 16.6103 H 0 0 0 0 0
|
| 40 |
+
6.6617 18.5387 17.4083 H 0 0 0 0 0
|
| 41 |
+
6.9715 19.7407 15.3129 H 0 0 0 0 0
|
| 42 |
+
8.9790 17.4887 15.5520 H 0 0 0 0 0
|
| 43 |
+
8.8827 18.8724 16.7333 H 0 0 0 0 0
|
| 44 |
+
8.1127 19.9949 13.9638 H 0 0 0 0 0
|
| 45 |
+
8.8234 17.6485 13.7554 H 0 0 0 0 0
|
| 46 |
+
6.7946 17.0181 11.6523 H 0 0 0 0 0
|
| 47 |
+
8.7336 16.2089 10.4249 H 0 0 0 0 0
|
| 48 |
+
9.7783 16.6512 11.8371 H 0 0 0 0 0
|
| 49 |
+
7.2103 18.2503 10.4147 H 0 0 0 0 0
|
| 50 |
+
8.2838 15.8822 14.5213 H 0 0 0 0 0
|
| 51 |
+
8.6921 13.1468 14.0243 H 0 0 0 0 0
|
| 52 |
+
8.3509 12.8605 16.4977 H 0 0 0 0 0
|
| 53 |
+
7.8117 14.5963 16.5466 H 0 0 0 0 0
|
| 54 |
+
10.4043 12.8356 15.2677 H 0 0 0 0 0
|
| 55 |
+
7.5053 11.2765 14.2921 H 0 0 0 0 0
|
| 56 |
+
4.5554 11.7765 14.3039 H 0 0 0 0 0
|
| 57 |
+
5.7291 10.7635 16.3917 H 0 0 0 0 0
|
| 58 |
+
5.5025 9.2179 15.3421 H 0 0 0 0 0
|
| 59 |
+
4.0968 9.5295 16.8739 H 0 0 0 0 0
|
| 60 |
+
4.3782 9.6057 13.1516 H 0 0 0 0 0
|
| 61 |
+
6.1985 9.5149 13.1424 H 0 0 0 0 0
|
| 62 |
+
6.1944 11.6196 11.8390 H 0 0 0 0 0
|
| 63 |
+
4.4015 11.4567 11.6990 H 0 0 0 0 0
|
| 64 |
+
4.6751 9.3292 10.5560 H 0 0 0 0 0
|
| 65 |
+
6.4593 9.4523 10.7253 H 0 0 0 0 0
|
| 66 |
+
6.5016 11.4101 9.3354 H 0 0 0 0 0
|
| 67 |
+
4.6901 11.4060 9.2380 H 0 0 0 0 0
|
| 68 |
+
5.7067 10.5133 7.2637 H 0 0 0 0 0
|
| 69 |
+
6.4959 9.3445 8.1513 H 0 0 0 0 0
|
| 70 |
+
4.8320 9.3408 8.0618 H 0 0 0 0 0
|
| 71 |
+
1 2 1 0 0 0
|
| 72 |
+
2 3 1 0 0 0
|
| 73 |
+
2 5 1 0 0 0
|
| 74 |
+
3 4 2 0 0 0
|
| 75 |
+
3 9 1 0 0 0
|
| 76 |
+
5 6 1 0 0 0
|
| 77 |
+
6 7 1 0 0 0
|
| 78 |
+
6 8 2 0 0 0
|
| 79 |
+
9 10 1 0 0 0
|
| 80 |
+
10 11 1 0 0 0
|
| 81 |
+
10 13 1 0 0 0
|
| 82 |
+
11 12 2 0 0 0
|
| 83 |
+
11 17 1 0 0 0
|
| 84 |
+
13 14 1 0 0 0
|
| 85 |
+
14 15 1 0 0 0
|
| 86 |
+
14 16 2 0 0 0
|
| 87 |
+
17 18 1 0 0 0
|
| 88 |
+
18 19 1 0 0 0
|
| 89 |
+
18 21 1 0 0 0
|
| 90 |
+
19 20 2 0 0 0
|
| 91 |
+
19 25 1 0 0 0
|
| 92 |
+
21 22 1 0 0 0
|
| 93 |
+
22 23 1 0 0 0
|
| 94 |
+
22 24 2 0 0 0
|
| 95 |
+
25 26 1 0 0 0
|
| 96 |
+
26 27 1 0 0 0
|
| 97 |
+
26 29 1 0 0 0
|
| 98 |
+
27 28 1 0 0 0
|
| 99 |
+
29 30 1 0 0 0
|
| 100 |
+
30 31 1 0 0 0
|
| 101 |
+
31 32 1 0 0 0
|
| 102 |
+
32 33 1 0 0 0
|
| 103 |
+
1 34 1 0 0 0
|
| 104 |
+
1 35 1 0 0 0
|
| 105 |
+
1 36 1 0 0 0
|
| 106 |
+
2 37 1 0 0 0
|
| 107 |
+
5 38 1 0 0 0
|
| 108 |
+
5 39 1 0 0 0
|
| 109 |
+
7 40 1 0 0 0
|
| 110 |
+
9 41 1 0 0 0
|
| 111 |
+
10 42 1 0 0 0
|
| 112 |
+
13 43 1 0 0 0
|
| 113 |
+
13 44 1 0 0 0
|
| 114 |
+
15 45 1 0 0 0
|
| 115 |
+
17 46 1 0 0 0
|
| 116 |
+
18 47 1 0 0 0
|
| 117 |
+
21 48 1 0 0 0
|
| 118 |
+
21 49 1 0 0 0
|
| 119 |
+
23 50 1 0 0 0
|
| 120 |
+
25 51 1 0 0 0
|
| 121 |
+
26 52 1 0 0 0
|
| 122 |
+
27 53 1 0 0 0
|
| 123 |
+
27 54 1 0 0 0
|
| 124 |
+
28 55 1 0 0 0
|
| 125 |
+
29 56 1 0 0 0
|
| 126 |
+
29 57 1 0 0 0
|
| 127 |
+
30 58 1 0 0 0
|
| 128 |
+
30 59 1 0 0 0
|
| 129 |
+
31 60 1 0 0 0
|
| 130 |
+
31 61 1 0 0 0
|
| 131 |
+
32 62 1 0 0 0
|
| 132 |
+
32 63 1 0 0 0
|
| 133 |
+
33 64 1 0 0 0
|
| 134 |
+
33 65 1 0 0 0
|
| 135 |
+
33 66 1 0 0 0
|
| 136 |
+
M END
|
| 137 |
+
$$$$
|
1ekb/1ekb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ekb/1ekb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fpi/1fpi_ligand.mol2
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fpi_ligand
|
| 7 |
+
35 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P 35.8620 90.9570 -13.2880 P.3 1 AMP 0.2008
|
| 14 |
+
2 O1P 37.2300 91.4580 -12.9470 O.co2 1 AMP -0.5537
|
| 15 |
+
3 O2P 35.4040 90.0870 -12.1570 O.co2 1 AMP -0.5537
|
| 16 |
+
4 O3P 35.7590 90.1360 -14.5640 O.co2 1 AMP -0.5537
|
| 17 |
+
5 O5' 34.8360 92.0820 -13.3630 O.3 1 AMP -0.2734
|
| 18 |
+
6 C5' 35.1210 93.1190 -14.3520 C.3 1 AMP 0.1072
|
| 19 |
+
7 C4' 34.1070 94.2450 -14.1290 C.3 1 AMP 0.1182
|
| 20 |
+
8 O4' 32.7750 93.7380 -13.9490 O.3 1 AMP -0.3365
|
| 21 |
+
9 C3' 34.3330 94.9390 -12.7520 C.3 1 AMP 0.1149
|
| 22 |
+
10 O3' 35.3700 95.7070 -12.6890 O.3 1 AMP -0.3864
|
| 23 |
+
11 C2' 32.9970 95.6370 -12.4890 C.3 1 AMP 0.1385
|
| 24 |
+
12 O2' 32.7110 96.4410 -13.5020 O.3 1 AMP -0.3836
|
| 25 |
+
13 C1' 32.3050 94.2790 -12.6900 C.3 1 AMP 0.2010
|
| 26 |
+
14 N9 32.0870 93.3330 -11.5740 N.pl3 1 AMP -0.1919
|
| 27 |
+
15 C8 32.8110 92.1950 -11.3600 C.2 1 AMP 0.1123
|
| 28 |
+
16 N7 32.3230 91.6590 -10.2120 N.2 1 AMP -0.2958
|
| 29 |
+
17 C5 31.3060 92.4090 -9.6820 C.ar 1 AMP 0.1045
|
| 30 |
+
18 C6 30.4990 92.3560 -8.5820 C.ar 1 AMP 0.1298
|
| 31 |
+
19 N6 30.6100 91.4200 -7.6070 N.pl3 1 AMP -0.3152
|
| 32 |
+
20 N1 29.6160 93.3260 -8.4080 N.ar 1 AMP -0.2698
|
| 33 |
+
21 C2 29.4600 94.3560 -9.2230 C.ar 1 AMP 0.0533
|
| 34 |
+
22 N3 30.2330 94.4750 -10.3220 N.ar 1 AMP -0.2714
|
| 35 |
+
23 C4 31.1440 93.4870 -10.5370 C.ar 1 AMP 0.1613
|
| 36 |
+
24 H1 35.0143 92.7110 -15.3679 H 1 AMP 0.0639
|
| 37 |
+
25 H2 36.1438 93.4999 -14.2153 H 1 AMP 0.0639
|
| 38 |
+
26 H3 34.1608 94.9608 -14.9625 H 1 AMP 0.0650
|
| 39 |
+
27 H4 34.4783 94.1611 -11.9880 H 1 AMP 0.0648
|
| 40 |
+
28 H5 36.1515 95.1973 -12.8681 H 1 AMP 0.2100
|
| 41 |
+
29 H6 32.8696 96.1226 -11.5103 H 1 AMP 0.0676
|
| 42 |
+
30 H7 32.6505 95.9318 -14.3017 H 1 AMP 0.2101
|
| 43 |
+
31 H8 31.2679 94.5717 -12.9106 H 1 AMP 0.0996
|
| 44 |
+
32 H9 33.6133 91.7995 -11.9812 H 1 AMP 0.1349
|
| 45 |
+
33 H10 29.9679 91.4365 -6.8018 H 1 AMP 0.1820
|
| 46 |
+
34 H11 31.3364 90.6926 -7.6717 H 1 AMP 0.1820
|
| 47 |
+
35 H12 28.7086 95.1069 -9.0071 H 1 AMP 0.0996
|
| 48 |
+
@<TRIPOS>BOND
|
| 49 |
+
1 1 2 ar
|
| 50 |
+
2 1 3 ar
|
| 51 |
+
3 1 4 ar
|
| 52 |
+
4 1 5 1
|
| 53 |
+
5 5 6 1
|
| 54 |
+
6 6 7 1
|
| 55 |
+
7 7 8 1
|
| 56 |
+
8 7 9 1
|
| 57 |
+
9 8 13 1
|
| 58 |
+
10 9 10 1
|
| 59 |
+
11 9 11 1
|
| 60 |
+
12 11 12 1
|
| 61 |
+
13 11 13 1
|
| 62 |
+
14 13 14 1
|
| 63 |
+
15 14 15 1
|
| 64 |
+
16 14 23 1
|
| 65 |
+
17 15 16 2
|
| 66 |
+
18 16 17 1
|
| 67 |
+
19 17 18 ar
|
| 68 |
+
20 17 23 ar
|
| 69 |
+
21 18 19 1
|
| 70 |
+
22 18 20 ar
|
| 71 |
+
23 20 21 ar
|
| 72 |
+
24 21 22 ar
|
| 73 |
+
25 22 23 ar
|
| 74 |
+
26 6 24 1
|
| 75 |
+
27 6 25 1
|
| 76 |
+
28 7 26 1
|
| 77 |
+
29 9 27 1
|
| 78 |
+
30 10 28 1
|
| 79 |
+
31 11 29 1
|
| 80 |
+
32 12 30 1
|
| 81 |
+
33 13 31 1
|
| 82 |
+
34 15 32 1
|
| 83 |
+
35 19 33 1
|
| 84 |
+
36 19 34 1
|
| 85 |
+
37 21 35 1
|
| 86 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 87 |
+
1 AMP 1
|
| 88 |
+
|
1fpi/1fpi_ligand.sdf
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fpi_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
37 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.8620 90.9570 -13.2880 P 0 0 0 0 0
|
| 6 |
+
37.2300 91.4580 -12.9470 O 0 0 0 0 0
|
| 7 |
+
35.4040 90.0870 -12.1570 O 0 0 0 0 0
|
| 8 |
+
35.7590 90.1360 -14.5640 O 0 0 0 0 0
|
| 9 |
+
34.8360 92.0820 -13.3630 O 0 0 0 0 0
|
| 10 |
+
35.1210 93.1190 -14.3520 C 0 0 0 0 0
|
| 11 |
+
34.1070 94.2450 -14.1290 C 0 0 0 0 0
|
| 12 |
+
32.7750 93.7380 -13.9490 O 0 0 0 0 0
|
| 13 |
+
34.3330 94.9390 -12.7520 C 0 0 0 0 0
|
| 14 |
+
35.3700 95.7070 -12.6890 O 0 0 0 0 0
|
| 15 |
+
32.9970 95.6370 -12.4890 C 0 0 0 0 0
|
| 16 |
+
32.7110 96.4410 -13.5020 O 0 0 0 0 0
|
| 17 |
+
32.3050 94.2790 -12.6900 C 0 0 0 0 0
|
| 18 |
+
32.0870 93.3330 -11.5740 N 0 0 0 0 0
|
| 19 |
+
32.8110 92.1950 -11.3600 C 0 0 0 0 0
|
| 20 |
+
32.3230 91.6590 -10.2120 N 0 0 0 0 0
|
| 21 |
+
31.3060 92.4090 -9.6820 C 0 0 0 0 0
|
| 22 |
+
30.4990 92.3560 -8.5820 C 0 0 0 0 0
|
| 23 |
+
30.6100 91.4200 -7.6070 N 0 0 0 0 0
|
| 24 |
+
29.6160 93.3260 -8.4080 N 0 0 0 0 0
|
| 25 |
+
29.4600 94.3560 -9.2230 C 0 0 0 0 0
|
| 26 |
+
30.2330 94.4750 -10.3220 N 0 0 0 0 0
|
| 27 |
+
31.1440 93.4870 -10.5370 C 0 0 0 0 0
|
| 28 |
+
34.5258 89.7503 -12.3491 H 0 0 0 0 0
|
| 29 |
+
34.8480 89.8628 -14.6947 H 0 0 0 0 0
|
| 30 |
+
35.0368 92.7201 -15.3629 H 0 0 0 0 0
|
| 31 |
+
36.1394 93.4902 -14.2376 H 0 0 0 0 0
|
| 32 |
+
34.2279 94.8920 -14.9979 H 0 0 0 0 0
|
| 33 |
+
34.5874 94.2243 -11.9693 H 0 0 0 0 0
|
| 34 |
+
35.4305 96.0897 -11.8107 H 0 0 0 0 0
|
| 35 |
+
32.8248 96.2460 -11.6015 H 0 0 0 0 0
|
| 36 |
+
31.8726 96.8780 -13.3354 H 0 0 0 0 0
|
| 37 |
+
31.2379 94.4996 -12.7175 H 0 0 0 0 0
|
| 38 |
+
33.6140 91.7992 -11.9818 H 0 0 0 0 0
|
| 39 |
+
31.3293 90.6997 -7.6710 H 0 0 0 0 0
|
| 40 |
+
29.9741 91.4363 -6.8096 H 0 0 0 0 0
|
| 41 |
+
28.7044 95.1110 -9.0059 H 0 0 0 0 0
|
| 42 |
+
1 2 2 0 0 0
|
| 43 |
+
1 3 1 0 0 0
|
| 44 |
+
1 4 1 0 0 0
|
| 45 |
+
1 5 1 0 0 0
|
| 46 |
+
5 6 1 0 0 0
|
| 47 |
+
6 7 1 0 0 0
|
| 48 |
+
7 8 1 0 0 0
|
| 49 |
+
7 9 1 0 0 0
|
| 50 |
+
8 13 1 0 0 0
|
| 51 |
+
9 10 1 0 0 0
|
| 52 |
+
9 11 1 0 0 0
|
| 53 |
+
11 12 1 0 0 0
|
| 54 |
+
11 13 1 0 0 0
|
| 55 |
+
13 14 1 0 0 0
|
| 56 |
+
14 15 4 0 0 0
|
| 57 |
+
14 23 4 0 0 0
|
| 58 |
+
15 16 4 0 0 0
|
| 59 |
+
16 17 4 0 0 0
|
| 60 |
+
17 18 4 0 0 0
|
| 61 |
+
17 23 4 0 0 0
|
| 62 |
+
18 19 1 0 0 0
|
| 63 |
+
18 20 4 0 0 0
|
| 64 |
+
20 21 4 0 0 0
|
| 65 |
+
21 22 4 0 0 0
|
| 66 |
+
22 23 4 0 0 0
|
| 67 |
+
3 24 1 0 0 0
|
| 68 |
+
4 25 1 0 0 0
|
| 69 |
+
6 26 1 0 0 0
|
| 70 |
+
6 27 1 0 0 0
|
| 71 |
+
7 28 1 0 0 0
|
| 72 |
+
9 29 1 0 0 0
|
| 73 |
+
10 30 1 0 0 0
|
| 74 |
+
11 31 1 0 0 0
|
| 75 |
+
12 32 1 0 0 0
|
| 76 |
+
13 33 1 0 0 0
|
| 77 |
+
15 34 1 0 0 0
|
| 78 |
+
19 35 1 0 0 0
|
| 79 |
+
19 36 1 0 0 0
|
| 80 |
+
21 37 1 0 0 0
|
| 81 |
+
M END
|
| 82 |
+
$$$$
|
1fpi/1fpi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fpi/1fpi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i91/1i91_ligand.mol2
ADDED
|
@@ -0,0 +1,121 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1i91_ligand
|
| 7 |
+
51 54 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 S01 -6.1530 0.2870 16.8760 S.o2 1 INQ 0.0744
|
| 14 |
+
2 O02 -7.5280 0.3360 17.0620 O.2 1 INQ -0.1500
|
| 15 |
+
3 N03 -5.7960 -0.9580 16.1640 N.am 1 INQ -0.2605
|
| 16 |
+
4 C04 -5.7080 1.6050 16.0510 C.2 1 INQ 0.1592
|
| 17 |
+
5 C05 -4.4210 1.7460 15.3990 C.2 1 INQ -0.0446
|
| 18 |
+
6 C06 -4.3170 2.9990 14.7280 C.2 1 INQ -0.0311
|
| 19 |
+
7 C07 -5.5490 3.7790 14.9020 C.2 1 INQ 0.1618
|
| 20 |
+
8 S08 -6.4750 2.9090 15.7660 S.3 1 INQ -0.0010
|
| 21 |
+
9 C09 -3.2340 3.5670 13.9310 C.3 1 INQ 0.0009
|
| 22 |
+
10 C10 -3.2460 4.9490 13.1950 C.3 1 INQ 0.1121
|
| 23 |
+
11 N11 -4.5660 5.7190 13.3990 N.am 1 INQ -0.1683
|
| 24 |
+
12 S12 -5.6820 5.1790 14.2850 S.o2 1 INQ 0.0937
|
| 25 |
+
13 O13 -5.7200 6.1470 15.3100 O.2 1 INQ -0.1464
|
| 26 |
+
14 O14 -6.9280 5.2890 13.6260 O.2 1 INQ -0.1464
|
| 27 |
+
15 C15 -2.1680 5.5830 12.3100 C.3 1 INQ -0.0038
|
| 28 |
+
16 C16 -1.3740 8.1220 12.3990 C.3 1 INQ -0.0077
|
| 29 |
+
17 C17 -1.5760 9.5000 13.1220 C.3 1 INQ 0.0878
|
| 30 |
+
18 O18 -1.3080 9.3870 14.6680 O.3 1 INQ -0.3693
|
| 31 |
+
19 C19 -2.0660 8.2320 15.3390 C.3 1 INQ 0.0878
|
| 32 |
+
20 C20 -1.9740 6.9030 14.5960 C.3 1 INQ -0.0077
|
| 33 |
+
21 N21 -2.3010 7.0400 13.0300 N.4 1 INQ 0.2403
|
| 34 |
+
22 C22 -5.7150 7.1820 11.6870 C.ar 1 INQ -0.0184
|
| 35 |
+
23 C23 -5.1200 5.9270 12.0430 C.ar 1 INQ 0.0571
|
| 36 |
+
24 C24 -5.0930 4.8510 11.0330 C.ar 1 INQ -0.0562
|
| 37 |
+
25 C25 -5.6500 5.0030 9.6610 C.ar 1 INQ -0.0860
|
| 38 |
+
26 C26 -6.2290 6.3580 9.4470 C.ar 1 INQ -0.0506
|
| 39 |
+
27 C27 -6.2930 7.4860 10.4080 C.ar 1 INQ 0.0717
|
| 40 |
+
28 O28 -6.8860 8.8780 10.1060 O.3 1 INQ -0.3376
|
| 41 |
+
29 O29 -5.5090 0.2980 18.1190 O.2 1 INQ -0.1500
|
| 42 |
+
30 H1 -6.1677 -1.1372 15.2531 H 1 INQ 0.1635
|
| 43 |
+
31 H2 -5.1828 -1.6212 16.5932 H 1 INQ 0.1635
|
| 44 |
+
32 H3 -3.6354 0.9921 15.4193 H 1 INQ 0.0413
|
| 45 |
+
33 H4 -3.0394 2.8249 13.1427 H 1 INQ 0.0404
|
| 46 |
+
34 H5 -2.3715 3.6132 14.6121 H 1 INQ 0.0404
|
| 47 |
+
35 H6 -2.7796 5.4226 14.0714 H 1 INQ 0.0661
|
| 48 |
+
36 H7 -2.4335 5.5983 11.2427 H 1 INQ 0.0841
|
| 49 |
+
37 H8 -1.1761 5.1241 12.4346 H 1 INQ 0.0841
|
| 50 |
+
38 H9 -1.6188 8.2325 11.3323 H 1 INQ 0.0837
|
| 51 |
+
39 H10 -0.3252 7.8074 12.5039 H 1 INQ 0.0837
|
| 52 |
+
40 H11 -2.6104 9.8385 12.9628 H 1 INQ 0.0613
|
| 53 |
+
41 H12 -0.8794 10.2345 12.6917 H 1 INQ 0.0613
|
| 54 |
+
42 H13 -3.1270 8.5129 15.4117 H 1 INQ 0.0613
|
| 55 |
+
43 H14 -1.6540 8.0908 16.3491 H 1 INQ 0.0613
|
| 56 |
+
44 H15 -0.9537 6.5077 14.7085 H 1 INQ 0.0837
|
| 57 |
+
45 H16 -2.6912 6.1997 15.0443 H 1 INQ 0.0837
|
| 58 |
+
46 H17 -3.2545 7.3501 12.9266 H 1 INQ 0.2036
|
| 59 |
+
47 H18 -5.7297 7.9608 12.4408 H 1 INQ 0.0397
|
| 60 |
+
48 H19 -4.6448 3.9020 11.3041 H 1 INQ 0.0394
|
| 61 |
+
49 H20 -5.6358 4.2222 8.9092 H 1 INQ 0.0547
|
| 62 |
+
50 H21 -6.6565 6.5429 8.4681 H 1 INQ 0.0402
|
| 63 |
+
51 H22 -6.2087 9.5371 10.2020 H 1 INQ 0.2476
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 29 2
|
| 66 |
+
2 1 4 1
|
| 67 |
+
3 1 3 am
|
| 68 |
+
4 1 2 2
|
| 69 |
+
5 4 8 1
|
| 70 |
+
6 4 5 2
|
| 71 |
+
7 5 6 1
|
| 72 |
+
8 6 9 1
|
| 73 |
+
9 6 7 2
|
| 74 |
+
10 7 12 1
|
| 75 |
+
11 7 8 1
|
| 76 |
+
12 12 14 2
|
| 77 |
+
13 12 13 2
|
| 78 |
+
14 12 11 am
|
| 79 |
+
15 11 23 1
|
| 80 |
+
16 11 10 1
|
| 81 |
+
17 10 15 1
|
| 82 |
+
18 10 9 1
|
| 83 |
+
19 15 21 1
|
| 84 |
+
20 21 20 1
|
| 85 |
+
21 21 16 1
|
| 86 |
+
22 16 17 1
|
| 87 |
+
23 17 18 1
|
| 88 |
+
24 18 19 1
|
| 89 |
+
25 19 20 1
|
| 90 |
+
26 23 22 ar
|
| 91 |
+
27 23 24 ar
|
| 92 |
+
28 24 25 ar
|
| 93 |
+
29 25 26 ar
|
| 94 |
+
30 26 27 ar
|
| 95 |
+
31 27 22 ar
|
| 96 |
+
32 27 28 1
|
| 97 |
+
33 3 30 1
|
| 98 |
+
34 3 31 1
|
| 99 |
+
35 5 32 1
|
| 100 |
+
36 9 33 1
|
| 101 |
+
37 9 34 1
|
| 102 |
+
38 10 35 1
|
| 103 |
+
39 15 36 1
|
| 104 |
+
40 15 37 1
|
| 105 |
+
41 16 38 1
|
| 106 |
+
42 16 39 1
|
| 107 |
+
43 17 40 1
|
| 108 |
+
44 17 41 1
|
| 109 |
+
45 19 42 1
|
| 110 |
+
46 19 43 1
|
| 111 |
+
47 20 44 1
|
| 112 |
+
48 20 45 1
|
| 113 |
+
49 21 46 1
|
| 114 |
+
50 22 47 1
|
| 115 |
+
51 24 48 1
|
| 116 |
+
52 25 49 1
|
| 117 |
+
53 26 50 1
|
| 118 |
+
54 28 51 1
|
| 119 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 120 |
+
1 INQ 1
|
| 121 |
+
|
1i91/1i91_ligand.sdf
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1i91_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
51 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-6.1530 0.2870 16.8760 S 0 0 0 0 0
|
| 6 |
+
-7.5280 0.3360 17.0620 O 0 0 0 0 0
|
| 7 |
+
-5.7960 -0.9580 16.1640 N 0 0 0 0 0
|
| 8 |
+
-5.7080 1.6050 16.0510 C 0 0 0 0 0
|
| 9 |
+
-4.4210 1.7460 15.3990 C 0 0 0 0 0
|
| 10 |
+
-4.3170 2.9990 14.7280 C 0 0 0 0 0
|
| 11 |
+
-5.5490 3.7790 14.9020 C 0 0 0 0 0
|
| 12 |
+
-6.4750 2.9090 15.7660 S 0 0 0 0 0
|
| 13 |
+
-3.2340 3.5670 13.9310 C 0 0 0 0 0
|
| 14 |
+
-3.2460 4.9490 13.1950 C 0 0 0 0 0
|
| 15 |
+
-4.5660 5.7190 13.3990 N 0 0 0 0 0
|
| 16 |
+
-5.6820 5.1790 14.2850 S 0 0 0 0 0
|
| 17 |
+
-5.7200 6.1470 15.3100 O 0 0 0 0 0
|
| 18 |
+
-6.9280 5.2890 13.6260 O 0 0 0 0 0
|
| 19 |
+
-2.1680 5.5830 12.3100 C 0 0 0 0 0
|
| 20 |
+
-1.3740 8.1220 12.3990 C 0 0 0 0 0
|
| 21 |
+
-1.5760 9.5000 13.1220 C 0 0 0 0 0
|
| 22 |
+
-1.3080 9.3870 14.6680 O 0 0 0 0 0
|
| 23 |
+
-2.0660 8.2320 15.3390 C 0 0 0 0 0
|
| 24 |
+
-1.9740 6.9030 14.5960 C 0 0 0 0 0
|
| 25 |
+
-2.3010 7.0400 13.0300 N 0 3 0 0 0
|
| 26 |
+
-5.7150 7.1820 11.6870 C 0 0 0 0 0
|
| 27 |
+
-5.1200 5.9270 12.0430 C 0 0 0 0 0
|
| 28 |
+
-5.0930 4.8510 11.0330 C 0 0 0 0 0
|
| 29 |
+
-5.6500 5.0030 9.6610 C 0 0 0 0 0
|
| 30 |
+
-6.2290 6.3580 9.4470 C 0 0 0 0 0
|
| 31 |
+
-6.2930 7.4860 10.4080 C 0 0 0 0 0
|
| 32 |
+
-6.8860 8.8780 10.1060 O 0 0 0 0 0
|
| 33 |
+
-5.5090 0.2980 18.1190 O 0 0 0 0 0
|
| 34 |
+
-5.1705 -1.6344 16.6018 H 0 0 0 0 0
|
| 35 |
+
-6.1751 -1.1408 15.2349 H 0 0 0 0 0
|
| 36 |
+
-3.6347 0.9914 15.4193 H 0 0 0 0 0
|
| 37 |
+
-3.1873 2.8709 13.0935 H 0 0 0 0 0
|
| 38 |
+
-2.4636 3.7252 14.6857 H 0 0 0 0 0
|
| 39 |
+
-2.1941 4.7265 13.0156 H 0 0 0 0 0
|
| 40 |
+
-2.2948 5.5308 11.2287 H 0 0 0 0 0
|
| 41 |
+
-1.1853 5.1123 12.2804 H 0 0 0 0 0
|
| 42 |
+
-1.6237 8.2335 11.3439 H 0 0 0 0 0
|
| 43 |
+
-0.3355 7.8102 12.5105 H 0 0 0 0 0
|
| 44 |
+
-2.6076 9.8190 12.9736 H 0 0 0 0 0
|
| 45 |
+
-0.8704 10.2165 12.7014 H 0 0 0 0 0
|
| 46 |
+
-3.1190 8.5122 15.3645 H 0 0 0 0 0
|
| 47 |
+
-1.6167 8.0817 16.3206 H 0 0 0 0 0
|
| 48 |
+
-0.9517 6.5374 14.6923 H 0 0 0 0 0
|
| 49 |
+
-2.7086 6.2259 15.0319 H 0 0 0 0 0
|
| 50 |
+
-3.2623 7.3507 12.8893 H 0 0 0 0 0
|
| 51 |
+
-5.7297 7.9651 12.4450 H 0 0 0 0 0
|
| 52 |
+
-4.6423 3.8967 11.3056 H 0 0 0 0 0
|
| 53 |
+
-5.6358 4.2179 8.9050 H 0 0 0 0 0
|
| 54 |
+
-6.6588 6.5439 8.4627 H 0 0 0 0 0
|
| 55 |
+
-6.8112 9.4325 10.8861 H 0 0 0 0 0
|
| 56 |
+
1 29 2 0 0 0
|
| 57 |
+
1 4 1 0 0 0
|
| 58 |
+
1 3 1 0 0 0
|
| 59 |
+
1 2 2 0 0 0
|
| 60 |
+
4 8 4 0 0 0
|
| 61 |
+
4 5 4 0 0 0
|
| 62 |
+
5 6 4 0 0 0
|
| 63 |
+
6 9 1 0 0 0
|
| 64 |
+
6 7 4 0 0 0
|
| 65 |
+
7 12 1 0 0 0
|
| 66 |
+
7 8 4 0 0 0
|
| 67 |
+
12 14 2 0 0 0
|
| 68 |
+
12 13 2 0 0 0
|
| 69 |
+
12 11 1 0 0 0
|
| 70 |
+
11 23 1 0 0 0
|
| 71 |
+
11 10 1 0 0 0
|
| 72 |
+
10 15 1 0 0 0
|
| 73 |
+
10 9 1 0 0 0
|
| 74 |
+
15 21 1 0 0 0
|
| 75 |
+
21 20 1 0 0 0
|
| 76 |
+
21 16 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
18 19 1 0 0 0
|
| 80 |
+
19 20 1 0 0 0
|
| 81 |
+
23 22 4 0 0 0
|
| 82 |
+
23 24 4 0 0 0
|
| 83 |
+
24 25 4 0 0 0
|
| 84 |
+
25 26 4 0 0 0
|
| 85 |
+
26 27 4 0 0 0
|
| 86 |
+
27 22 4 0 0 0
|
| 87 |
+
27 28 1 0 0 0
|
| 88 |
+
3 30 1 0 0 0
|
| 89 |
+
3 31 1 0 0 0
|
| 90 |
+
5 32 1 0 0 0
|
| 91 |
+
9 33 1 0 0 0
|
| 92 |
+
9 34 1 0 0 0
|
| 93 |
+
10 35 1 0 0 0
|
| 94 |
+
15 36 1 0 0 0
|
| 95 |
+
15 37 1 0 0 0
|
| 96 |
+
16 38 1 0 0 0
|
| 97 |
+
16 39 1 0 0 0
|
| 98 |
+
17 40 1 0 0 0
|
| 99 |
+
17 41 1 0 0 0
|
| 100 |
+
19 42 1 0 0 0
|
| 101 |
+
19 43 1 0 0 0
|
| 102 |
+
20 44 1 0 0 0
|
| 103 |
+
20 45 1 0 0 0
|
| 104 |
+
21 46 1 0 0 0
|
| 105 |
+
22 47 1 0 0 0
|
| 106 |
+
24 48 1 0 0 0
|
| 107 |
+
25 49 1 0 0 0
|
| 108 |
+
26 50 1 0 0 0
|
| 109 |
+
28 51 1 0 0 0
|
| 110 |
+
M END
|
| 111 |
+
$$$$
|
1i91/1i91_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1i91/1i91_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n7m/1n7m_ligand.mol2
ADDED
|
@@ -0,0 +1,210 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:04 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1n7m_ligand
|
| 7 |
+
95 99 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -10.3560 -109.9990 10.3250 C.3 1 NON -0.0400
|
| 14 |
+
2 N1 -11.0950 -109.1940 11.4260 N.4 1 NON 0.2585
|
| 15 |
+
3 C11 -11.9490 -108.1050 11.0300 C.3 1 NON 0.0186
|
| 16 |
+
4 C12 -11.6970 -106.9430 11.8850 C.2 1 NON -0.0038
|
| 17 |
+
5 C13 -10.7060 -107.2990 12.8050 C.2 1 NON -0.0074
|
| 18 |
+
6 C14 -10.3280 -108.6810 12.5330 C.3 1 NON 0.0067
|
| 19 |
+
7 C15 -9.3310 -109.4340 13.2790 C.3 1 NON 0.0493
|
| 20 |
+
8 C16 -12.4300 -105.5560 11.7800 C.3 1 NON -0.0235
|
| 21 |
+
9 C17 -10.1080 -106.4250 13.9180 C.2 1 NON -0.0909
|
| 22 |
+
10 C18 -9.4360 -105.3000 13.7030 C.2 1 NON -0.1269
|
| 23 |
+
11 N2 -10.7220 -111.4910 13.3960 N.4 1 NON 0.2584
|
| 24 |
+
12 C21 -9.6400 -110.7290 13.8250 C.3 1 NON 0.0208
|
| 25 |
+
13 C22 -8.9250 -111.4540 14.8710 C.2 1 NON -0.0027
|
| 26 |
+
14 C23 -9.6030 -112.6670 15.0570 C.2 1 NON -0.0048
|
| 27 |
+
15 C24 -10.7290 -112.6720 14.1220 C.3 1 NON 0.0014
|
| 28 |
+
16 C25 -11.6930 -113.7190 13.9610 C.2 1 NON -0.0486
|
| 29 |
+
17 C26 -7.6550 -110.9700 15.6310 C.3 1 NON -0.0234
|
| 30 |
+
18 C27 -9.2400 -113.7820 16.0510 C.2 1 NON -0.0897
|
| 31 |
+
19 C28 -9.8010 -113.8310 17.2700 C.2 1 NON -0.1266
|
| 32 |
+
20 N3 -13.2030 -112.8140 12.2030 N.pl3 1 NON -0.3221
|
| 33 |
+
21 C31 -12.8210 -113.8040 13.0870 C.2 1 NON 0.0034
|
| 34 |
+
22 C32 -13.7410 -114.9370 12.9820 C.2 1 NON -0.0481
|
| 35 |
+
23 C33 -14.6860 -114.6070 12.0060 C.2 1 NON -0.0370
|
| 36 |
+
24 C34 -14.3260 -113.2600 11.5300 C.3 1 NON 0.0757
|
| 37 |
+
25 C35 -15.0190 -112.5170 10.5220 C.3 1 NON 0.0300
|
| 38 |
+
26 C36 -13.6760 -116.2630 13.8020 C.3 1 NON -0.0487
|
| 39 |
+
27 C37 -15.9070 -115.4960 11.5070 C.3 1 NON -0.0164
|
| 40 |
+
28 C38 -17.2360 -115.1950 12.2830 C.3 1 NON 0.0079
|
| 41 |
+
29 C39 -18.3850 -114.7790 11.3690 C.3 1 NON 0.1551
|
| 42 |
+
30 O31 -18.7720 -113.4600 11.3080 O.3 1 NON -0.3670
|
| 43 |
+
31 O32 -19.0380 -115.7230 10.6120 O.3 1 NON -0.3670
|
| 44 |
+
32 N4 -13.7820 -110.3610 10.4800 N.2 1 NON -0.3677
|
| 45 |
+
33 C41 -14.7700 -111.1990 10.0180 C.2 1 NON -0.0005
|
| 46 |
+
34 C42 -15.5260 -110.5310 8.9390 C.2 1 NON -0.0173
|
| 47 |
+
35 C43 -14.9390 -109.2600 8.7760 C.2 1 NON -0.0278
|
| 48 |
+
36 C44 -13.8520 -109.1640 9.7510 C.3 1 NON 0.0434
|
| 49 |
+
37 C45 -12.9570 -108.0400 9.9810 C.3 1 NON 0.0244
|
| 50 |
+
38 C46 -15.3740 -108.1570 7.7540 C.3 1 NON -0.0183
|
| 51 |
+
39 C47 -16.7540 -111.1270 8.1230 C.3 1 NON -0.0253
|
| 52 |
+
40 C48 -18.1340 -110.9130 8.8410 C.3 1 NON 0.0021
|
| 53 |
+
41 C49 -19.1900 -110.2830 7.9310 C.3 1 NON 0.1541
|
| 54 |
+
42 O41 -20.1010 -111.0840 7.2830 O.3 1 NON -0.3671
|
| 55 |
+
43 O42 -19.2330 -108.9160 7.7660 O.3 1 NON -0.3671
|
| 56 |
+
44 H1 -11.0768 -110.3175 9.5575 H 1 NON 0.0778
|
| 57 |
+
45 H2 -9.8827 -110.8848 10.7737 H 1 NON 0.0778
|
| 58 |
+
46 H3 -9.5845 -109.3655 9.8630 H 1 NON 0.0778
|
| 59 |
+
47 H4 -11.7124 -109.8825 11.8270 H 1 NON 0.2062
|
| 60 |
+
48 H5 -11.2035 -107.7805 10.2891 H 1 NON 0.1055
|
| 61 |
+
49 H6 -9.5255 -108.3535 11.8558 H 1 NON 0.0934
|
| 62 |
+
50 H7 -9.0292 -108.8007 14.1262 H 1 NON 0.0417
|
| 63 |
+
51 H8 -8.4746 -109.5751 12.6033 H 1 NON 0.0417
|
| 64 |
+
52 H9 -12.0368 -104.8744 12.5487 H 1 NON 0.0428
|
| 65 |
+
53 H10 -13.5096 -105.6992 11.9345 H 1 NON 0.0428
|
| 66 |
+
54 H11 -12.2563 -105.1240 10.7834 H 1 NON 0.0428
|
| 67 |
+
55 H12 -10.2438 -106.7487 14.9489 H 1 NON 0.0541
|
| 68 |
+
56 H13 -9.0407 -104.7326 14.5443 H 1 NON 0.0260
|
| 69 |
+
57 H14 -9.2802 -104.9448 12.6854 H 1 NON 0.0260
|
| 70 |
+
58 H15 -11.5801 -110.9866 13.5551 H 1 NON 0.2052
|
| 71 |
+
59 H16 -10.6289 -111.6942 12.4131 H 1 NON 0.2052
|
| 72 |
+
60 H17 -8.9852 -111.1662 13.0569 H 1 NON 0.1056
|
| 73 |
+
61 H18 -11.3899 -112.2324 14.8835 H 1 NON 0.0997
|
| 74 |
+
62 H19 -11.5434 -114.5848 14.6044 H 1 NON 0.0231
|
| 75 |
+
63 H20 -7.3500 -111.7353 16.3598 H 1 NON 0.0428
|
| 76 |
+
64 H21 -7.8786 -110.0306 16.1577 H 1 NON 0.0428
|
| 77 |
+
65 H22 -6.8393 -110.8023 14.9124 H 1 NON 0.0428
|
| 78 |
+
66 H23 -8.5171 -114.5435 15.7623 H 1 NON 0.0543
|
| 79 |
+
67 H24 -9.5321 -114.6281 17.9615 H 1 NON 0.0262
|
| 80 |
+
68 H25 -10.5249 -113.0736 17.5671 H 1 NON 0.0262
|
| 81 |
+
69 H26 -12.7353 -111.9061 12.0689 H 1 NON 0.1727
|
| 82 |
+
70 H27 -14.9883 -112.7964 12.2759 H 1 NON 0.0744
|
| 83 |
+
71 H28 -16.0567 -112.4748 10.8845 H 1 NON 0.0544
|
| 84 |
+
72 H29 -14.9678 -113.1599 9.6309 H 1 NON 0.0544
|
| 85 |
+
73 H30 -12.8200 -116.2259 14.4919 H 1 NON 0.0307
|
| 86 |
+
74 H31 -13.5564 -117.1136 13.1149 H 1 NON 0.0307
|
| 87 |
+
75 H32 -14.6056 -116.3843 14.3774 H 1 NON 0.0307
|
| 88 |
+
76 H33 -15.6503 -116.5563 11.6480 H 1 NON 0.0437
|
| 89 |
+
77 H34 -16.0720 -115.2977 10.4377 H 1 NON 0.0437
|
| 90 |
+
78 H35 -17.0464 -114.3813 12.9985 H 1 NON 0.0338
|
| 91 |
+
79 H36 -17.5348 -116.1017 12.8295 H 1 NON 0.0338
|
| 92 |
+
80 H37 -17.6731 -114.6102 10.5476 H 1 NON 0.0907
|
| 93 |
+
81 H38 -18.2237 -112.9432 11.8867 H 1 NON 0.2125
|
| 94 |
+
82 H39 -18.6510 -116.5763 10.7691 H 1 NON 0.2125
|
| 95 |
+
83 H40 -13.1322 -109.5355 9.0068 H 1 NON 0.0599
|
| 96 |
+
84 H41 -12.4198 -107.8657 9.0370 H 1 NON 0.0387
|
| 97 |
+
85 H42 -13.5927 -107.1712 10.2071 H 1 NON 0.0387
|
| 98 |
+
86 H43 -16.2211 -108.5246 7.1563 H 1 NON 0.0469
|
| 99 |
+
87 H44 -14.5307 -107.9208 7.0884 H 1 NON 0.0469
|
| 100 |
+
88 H45 -15.6759 -107.2506 8.2991 H 1 NON 0.0469
|
| 101 |
+
89 H46 -16.5935 -112.2068 7.9882 H 1 NON 0.0343
|
| 102 |
+
90 H47 -16.7916 -110.6363 7.1393 H 1 NON 0.0343
|
| 103 |
+
91 H48 -17.9797 -110.2534 9.7077 H 1 NON 0.0326
|
| 104 |
+
92 H49 -18.5054 -111.8896 9.1850 H 1 NON 0.0326
|
| 105 |
+
93 H50 -18.5046 -110.3660 7.0747 H 1 NON 0.0906
|
| 106 |
+
94 H51 -19.9343 -111.9931 7.5026 H 1 NON 0.2125
|
| 107 |
+
95 H52 -18.5409 -108.5144 8.2781 H 1 NON 0.2125
|
| 108 |
+
@<TRIPOS>BOND
|
| 109 |
+
1 1 2 1
|
| 110 |
+
2 2 3 1
|
| 111 |
+
3 2 6 1
|
| 112 |
+
4 3 4 1
|
| 113 |
+
5 3 37 1
|
| 114 |
+
6 4 5 2
|
| 115 |
+
7 4 8 1
|
| 116 |
+
8 5 6 1
|
| 117 |
+
9 5 9 1
|
| 118 |
+
10 6 7 1
|
| 119 |
+
11 7 12 1
|
| 120 |
+
12 9 10 2
|
| 121 |
+
13 12 13 1
|
| 122 |
+
14 13 14 2
|
| 123 |
+
15 13 17 1
|
| 124 |
+
16 14 15 1
|
| 125 |
+
17 14 18 1
|
| 126 |
+
18 15 16 1
|
| 127 |
+
19 16 21 2
|
| 128 |
+
20 18 19 2
|
| 129 |
+
21 21 22 1
|
| 130 |
+
22 22 23 2
|
| 131 |
+
23 22 26 1
|
| 132 |
+
24 23 24 1
|
| 133 |
+
25 23 27 1
|
| 134 |
+
26 24 25 1
|
| 135 |
+
27 25 33 1
|
| 136 |
+
28 27 28 1
|
| 137 |
+
29 28 29 1
|
| 138 |
+
30 29 30 1
|
| 139 |
+
31 29 31 1
|
| 140 |
+
32 33 34 1
|
| 141 |
+
33 34 35 2
|
| 142 |
+
34 34 39 1
|
| 143 |
+
35 35 36 1
|
| 144 |
+
36 35 38 1
|
| 145 |
+
37 36 37 1
|
| 146 |
+
38 39 40 1
|
| 147 |
+
39 40 41 1
|
| 148 |
+
40 41 42 1
|
| 149 |
+
41 41 43 1
|
| 150 |
+
42 36 32 1
|
| 151 |
+
43 33 32 2
|
| 152 |
+
44 24 20 1
|
| 153 |
+
45 21 20 1
|
| 154 |
+
46 15 11 1
|
| 155 |
+
47 12 11 1
|
| 156 |
+
48 1 44 1
|
| 157 |
+
49 1 45 1
|
| 158 |
+
50 1 46 1
|
| 159 |
+
51 2 47 1
|
| 160 |
+
52 3 48 1
|
| 161 |
+
53 6 49 1
|
| 162 |
+
54 7 50 1
|
| 163 |
+
55 7 51 1
|
| 164 |
+
56 8 52 1
|
| 165 |
+
57 8 53 1
|
| 166 |
+
58 8 54 1
|
| 167 |
+
59 9 55 1
|
| 168 |
+
60 10 56 1
|
| 169 |
+
61 10 57 1
|
| 170 |
+
62 11 58 1
|
| 171 |
+
63 11 59 1
|
| 172 |
+
64 12 60 1
|
| 173 |
+
65 15 61 1
|
| 174 |
+
66 16 62 1
|
| 175 |
+
67 17 63 1
|
| 176 |
+
68 17 64 1
|
| 177 |
+
69 17 65 1
|
| 178 |
+
70 18 66 1
|
| 179 |
+
71 19 67 1
|
| 180 |
+
72 19 68 1
|
| 181 |
+
73 20 69 1
|
| 182 |
+
74 24 70 1
|
| 183 |
+
75 25 71 1
|
| 184 |
+
76 25 72 1
|
| 185 |
+
77 26 73 1
|
| 186 |
+
78 26 74 1
|
| 187 |
+
79 26 75 1
|
| 188 |
+
80 27 76 1
|
| 189 |
+
81 27 77 1
|
| 190 |
+
82 28 78 1
|
| 191 |
+
83 28 79 1
|
| 192 |
+
84 29 80 1
|
| 193 |
+
85 30 81 1
|
| 194 |
+
86 31 82 1
|
| 195 |
+
87 36 83 1
|
| 196 |
+
88 37 84 1
|
| 197 |
+
89 37 85 1
|
| 198 |
+
90 38 86 1
|
| 199 |
+
91 38 87 1
|
| 200 |
+
92 38 88 1
|
| 201 |
+
93 39 89 1
|
| 202 |
+
94 39 90 1
|
| 203 |
+
95 40 91 1
|
| 204 |
+
96 40 92 1
|
| 205 |
+
97 41 93 1
|
| 206 |
+
98 42 94 1
|
| 207 |
+
99 43 95 1
|
| 208 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 209 |
+
1 NON 1
|
| 210 |
+
|
1n7m/1n7m_ligand.sdf
ADDED
|
@@ -0,0 +1,200 @@
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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 |
+
1n7m_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
95 99 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-10.3560 -109.9990 10.3250 C 0 0 0 0 0
|
| 6 |
+
-11.0950 -109.1940 11.4260 N 0 3 0 0 0
|
| 7 |
+
-11.9490 -108.1050 11.0300 C 0 0 0 0 0
|
| 8 |
+
-11.6970 -106.9430 11.8850 C 0 0 0 0 0
|
| 9 |
+
-10.7060 -107.2990 12.8050 C 0 0 0 0 0
|
| 10 |
+
-10.3280 -108.6810 12.5330 C 0 0 0 0 0
|
| 11 |
+
-9.3310 -109.4340 13.2790 C 0 0 0 0 0
|
| 12 |
+
-12.4300 -105.5560 11.7800 C 0 0 0 0 0
|
| 13 |
+
-10.1080 -106.4250 13.9180 C 0 0 0 0 0
|
| 14 |
+
-9.4360 -105.3000 13.7030 C 0 0 0 0 0
|
| 15 |
+
-10.7220 -111.4910 13.3960 N 0 3 0 0 0
|
| 16 |
+
-9.6400 -110.7290 13.8250 C 0 0 0 0 0
|
| 17 |
+
-8.9250 -111.4540 14.8710 C 0 0 0 0 0
|
| 18 |
+
-9.6030 -112.6670 15.0570 C 0 0 0 0 0
|
| 19 |
+
-10.7290 -112.6720 14.1220 C 0 0 0 0 0
|
| 20 |
+
-11.6930 -113.7190 13.9610 C 0 0 0 0 0
|
| 21 |
+
-7.6550 -110.9700 15.6310 C 0 0 0 0 0
|
| 22 |
+
-9.2400 -113.7820 16.0510 C 0 0 0 0 0
|
| 23 |
+
-9.8010 -113.8310 17.2700 C 0 0 0 0 0
|
| 24 |
+
-13.2030 -112.8140 12.2030 N 0 0 0 0 0
|
| 25 |
+
-12.8210 -113.8040 13.0870 C 0 0 0 0 0
|
| 26 |
+
-13.7410 -114.9370 12.9820 C 0 0 0 0 0
|
| 27 |
+
-14.6860 -114.6070 12.0060 C 0 0 0 0 0
|
| 28 |
+
-14.3260 -113.2600 11.5300 C 0 0 0 0 0
|
| 29 |
+
-15.0190 -112.5170 10.5220 C 0 0 0 0 0
|
| 30 |
+
-13.6760 -116.2630 13.8020 C 0 0 0 0 0
|
| 31 |
+
-15.9070 -115.4960 11.5070 C 0 0 0 0 0
|
| 32 |
+
-17.2360 -115.1950 12.2830 C 0 0 0 0 0
|
| 33 |
+
-18.3850 -114.7790 11.3690 C 0 0 0 0 0
|
| 34 |
+
-18.7720 -113.4600 11.3080 O 0 0 0 0 0
|
| 35 |
+
-19.0380 -115.7230 10.6120 O 0 0 0 0 0
|
| 36 |
+
-13.7820 -110.3610 10.4800 N 0 0 0 0 0
|
| 37 |
+
-14.7700 -111.1990 10.0180 C 0 0 0 0 0
|
| 38 |
+
-15.5260 -110.5310 8.9390 C 0 0 0 0 0
|
| 39 |
+
-14.9390 -109.2600 8.7760 C 0 0 0 0 0
|
| 40 |
+
-13.8520 -109.1640 9.7510 C 0 0 0 0 0
|
| 41 |
+
-12.9570 -108.0400 9.9810 C 0 0 0 0 0
|
| 42 |
+
-15.3740 -108.1570 7.7540 C 0 0 0 0 0
|
| 43 |
+
-16.7540 -111.1270 8.1230 C 0 0 0 0 0
|
| 44 |
+
-18.1340 -110.9130 8.8410 C 0 0 0 0 0
|
| 45 |
+
-19.1900 -110.2830 7.9310 C 0 0 0 0 0
|
| 46 |
+
-20.1010 -111.0840 7.2830 O 0 0 0 0 0
|
| 47 |
+
-19.2330 -108.9160 7.7660 O 0 0 0 0 0
|
| 48 |
+
-9.5919 -109.3702 9.8680 H 0 0 0 0 0
|
| 49 |
+
-9.8875 -110.8764 10.7709 H 0 0 0 0 0
|
| 50 |
+
-11.0712 -110.3141 9.5652 H 0 0 0 0 0
|
| 51 |
+
-11.6552 -109.9947 11.7183 H 0 0 0 0 0
|
| 52 |
+
-12.4004 -108.6082 10.1749 H 0 0 0 0 0
|
| 53 |
+
-9.5391 -109.2319 13.0450 H 0 0 0 0 0
|
| 54 |
+
-9.1333 -108.8168 14.1554 H 0 0 0 0 0
|
| 55 |
+
-8.5478 -109.6343 12.5478 H 0 0 0 0 0
|
| 56 |
+
-12.9495 -105.3493 12.7157 H 0 0 0 0 0
|
| 57 |
+
-11.6967 -104.7725 11.5893 H 0 0 0 0 0
|
| 58 |
+
-13.1502 -105.5881 10.9625 H 0 0 0 0 0
|
| 59 |
+
-10.2440 -106.7489 14.9498 H 0 0 0 0 0
|
| 60 |
+
-9.2800 -104.9445 12.6845 H 0 0 0 0 0
|
| 61 |
+
-9.0404 -104.7321 14.5450 H 0 0 0 0 0
|
| 62 |
+
-11.5929 -110.9811 13.5441 H 0 0 0 0 0
|
| 63 |
+
-10.6393 -111.6906 12.3992 H 0 0 0 0 0
|
| 64 |
+
-9.1547 -109.7717 13.6345 H 0 0 0 0 0
|
| 65 |
+
-11.4176 -113.5167 14.1034 H 0 0 0 0 0
|
| 66 |
+
-11.5433 -114.5856 14.6049 H 0 0 0 0 0
|
| 67 |
+
-7.8719 -110.9107 16.6975 H 0 0 0 0 0
|
| 68 |
+
-6.8416 -111.6759 15.4631 H 0 0 0 0 0
|
| 69 |
+
-7.3656 -109.9858 15.2625 H 0 0 0 0 0
|
| 70 |
+
-8.5164 -114.5442 15.7620 H 0 0 0 0 0
|
| 71 |
+
-10.5255 -113.0729 17.5674 H 0 0 0 0 0
|
| 72 |
+
-9.5318 -114.6289 17.9621 H 0 0 0 0 0
|
| 73 |
+
-12.7399 -111.9149 12.0702 H 0 0 0 0 0
|
| 74 |
+
-14.9210 -112.7415 10.7782 H 0 0 0 0 0
|
| 75 |
+
-15.9761 -112.3588 11.0189 H 0 0 0 0 0
|
| 76 |
+
-14.7791 -113.1120 9.6408 H 0 0 0 0 0
|
| 77 |
+
-14.5977 -116.3820 14.3716 H 0 0 0 0 0
|
| 78 |
+
-13.5575 -117.1050 13.1200 H 0 0 0 0 0
|
| 79 |
+
-12.8275 -116.2250 14.4852 H 0 0 0 0 0
|
| 80 |
+
-15.6503 -116.5414 11.6782 H 0 0 0 0 0
|
| 81 |
+
-16.0766 -115.2690 10.4545 H 0 0 0 0 0
|
| 82 |
+
-17.0401 -114.3674 12.9648 H 0 0 0 0 0
|
| 83 |
+
-17.5349 -116.1105 12.7935 H 0 0 0 0 0
|
| 84 |
+
-17.7127 -114.6635 10.5188 H 0 0 0 0 0
|
| 85 |
+
-19.5019 -113.3700 10.6909 H 0 0 0 0 0
|
| 86 |
+
-19.7284 -115.2978 10.0981 H 0 0 0 0 0
|
| 87 |
+
-13.3408 -108.2042 9.6768 H 0 0 0 0 0
|
| 88 |
+
-12.3816 -107.9602 9.0587 H 0 0 0 0 0
|
| 89 |
+
-13.6164 -107.2291 10.2905 H 0 0 0 0 0
|
| 90 |
+
-15.2848 -108.5473 6.7402 H 0 0 0 0 0
|
| 91 |
+
-16.4089 -107.8736 7.9458 H 0 0 0 0 0
|
| 92 |
+
-14.7302 -107.2847 7.8668 H 0 0 0 0 0
|
| 93 |
+
-16.5955 -112.2009 8.0241 H 0 0 0 0 0
|
| 94 |
+
-16.7962 -110.6102 7.1642 H 0 0 0 0 0
|
| 95 |
+
-17.9707 -110.2352 9.6789 H 0 0 0 0 0
|
| 96 |
+
-18.5028 -111.8911 9.1499 H 0 0 0 0 0
|
| 97 |
+
-18.5325 -109.8969 7.1521 H 0 0 0 0 0
|
| 98 |
+
-20.6887 -110.5372 6.7565 H 0 0 0 0 0
|
| 99 |
+
-19.9490 -108.6893 7.1681 H 0 0 0 0 0
|
| 100 |
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1 2 1 0 0 0
|
| 101 |
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2 3 1 0 0 0
|
| 102 |
+
2 6 1 0 0 0
|
| 103 |
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3 4 1 0 0 0
|
| 104 |
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3 37 1 0 0 0
|
| 105 |
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4 5 2 0 0 0
|
| 106 |
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4 8 1 0 0 0
|
| 107 |
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5 6 1 0 0 0
|
| 108 |
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5 9 1 0 0 0
|
| 109 |
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6 7 1 0 0 0
|
| 110 |
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7 12 1 0 0 0
|
| 111 |
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9 10 2 0 0 0
|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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18 19 2 0 0 0
|
| 120 |
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21 22 1 0 0 0
|
| 121 |
+
22 23 2 0 0 0
|
| 122 |
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22 26 1 0 0 0
|
| 123 |
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23 24 1 0 0 0
|
| 124 |
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23 27 1 0 0 0
|
| 125 |
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|
| 126 |
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|
| 127 |
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27 28 1 0 0 0
|
| 128 |
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28 29 1 0 0 0
|
| 129 |
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29 30 1 0 0 0
|
| 130 |
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29 31 1 0 0 0
|
| 131 |
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33 34 1 0 0 0
|
| 132 |
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34 35 2 0 0 0
|
| 133 |
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34 39 1 0 0 0
|
| 134 |
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35 36 1 0 0 0
|
| 135 |
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35 38 1 0 0 0
|
| 136 |
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36 37 1 0 0 0
|
| 137 |
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39 40 1 0 0 0
|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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36 32 1 0 0 0
|
| 142 |
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33 32 2 0 0 0
|
| 143 |
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|
| 144 |
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21 20 1 0 0 0
|
| 145 |
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|
| 146 |
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12 11 1 0 0 0
|
| 147 |
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1 44 1 0 0 0
|
| 148 |
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1 45 1 0 0 0
|
| 149 |
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1 46 1 0 0 0
|
| 150 |
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2 47 1 0 0 0
|
| 151 |
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| 152 |
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|
| 153 |
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|
| 154 |
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|
| 155 |
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|
| 156 |
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|
| 157 |
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|
| 158 |
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|
| 159 |
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|
| 160 |
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|
| 161 |
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11 58 1 0 0 0
|
| 162 |
+
11 59 1 0 0 0
|
| 163 |
+
12 60 1 0 0 0
|
| 164 |
+
15 61 1 0 0 0
|
| 165 |
+
16 62 1 0 0 0
|
| 166 |
+
17 63 1 0 0 0
|
| 167 |
+
17 64 1 0 0 0
|
| 168 |
+
17 65 1 0 0 0
|
| 169 |
+
18 66 1 0 0 0
|
| 170 |
+
19 67 1 0 0 0
|
| 171 |
+
19 68 1 0 0 0
|
| 172 |
+
20 69 1 0 0 0
|
| 173 |
+
24 70 1 0 0 0
|
| 174 |
+
25 71 1 0 0 0
|
| 175 |
+
25 72 1 0 0 0
|
| 176 |
+
26 73 1 0 0 0
|
| 177 |
+
26 74 1 0 0 0
|
| 178 |
+
26 75 1 0 0 0
|
| 179 |
+
27 76 1 0 0 0
|
| 180 |
+
27 77 1 0 0 0
|
| 181 |
+
28 78 1 0 0 0
|
| 182 |
+
28 79 1 0 0 0
|
| 183 |
+
29 80 1 0 0 0
|
| 184 |
+
30 81 1 0 0 0
|
| 185 |
+
31 82 1 0 0 0
|
| 186 |
+
36 83 1 0 0 0
|
| 187 |
+
37 84 1 0 0 0
|
| 188 |
+
37 85 1 0 0 0
|
| 189 |
+
38 86 1 0 0 0
|
| 190 |
+
38 87 1 0 0 0
|
| 191 |
+
38 88 1 0 0 0
|
| 192 |
+
39 89 1 0 0 0
|
| 193 |
+
39 90 1 0 0 0
|
| 194 |
+
40 91 1 0 0 0
|
| 195 |
+
40 92 1 0 0 0
|
| 196 |
+
41 93 1 0 0 0
|
| 197 |
+
42 94 1 0 0 0
|
| 198 |
+
43 95 1 0 0 0
|
| 199 |
+
M END
|
| 200 |
+
$$$$
|
1n7m/1n7m_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1n7m/1n7m_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nj5/1nj5_ligand.mol2
ADDED
|
@@ -0,0 +1,123 @@
|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nj5_ligand
|
| 7 |
+
52 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CB -33.8120 -78.6330 -41.0350 C.3 1 P5A 0.0128
|
| 14 |
+
2 CG -34.6990 -77.7560 -40.1660 C.3 1 P5A -0.0053
|
| 15 |
+
3 C -34.2250 -80.8960 -39.9730 C.2 1 P5A 0.2460
|
| 16 |
+
4 O -35.0350 -81.1790 -39.0820 O.2 1 P5A -0.3891
|
| 17 |
+
5 N -36.0370 -79.5520 -40.9990 N.4 1 P5A 0.2462
|
| 18 |
+
6 CD -36.1590 -78.1620 -40.5100 C.3 1 P5A -0.0313
|
| 19 |
+
7 CA -34.6190 -79.9300 -41.1030 C.3 1 P5A 0.0685
|
| 20 |
+
8 N3S -32.9820 -81.3910 -40.0110 N.am 1 P5A -0.1294
|
| 21 |
+
9 S -32.3650 -82.3860 -38.9380 S.o2 1 P5A 0.1859
|
| 22 |
+
10 O1S -33.2810 -83.5300 -38.7480 O.2 1 P5A -0.1218
|
| 23 |
+
11 O2S -30.9780 -82.6450 -39.4540 O.2 1 P5A -0.1218
|
| 24 |
+
12 O5 -32.2310 -81.5750 -37.5700 O.3 1 P5A -0.2161
|
| 25 |
+
13 C5 -31.4920 -80.3370 -37.5110 C.3 1 P5A 0.1073
|
| 26 |
+
14 C4 -30.3650 -80.3880 -36.4960 C.3 1 P5A 0.1161
|
| 27 |
+
15 O4 -30.9010 -80.6470 -35.1770 O.3 1 P5A -0.3367
|
| 28 |
+
16 C1 -29.9890 -81.4020 -34.4060 C.3 1 P5A 0.2010
|
| 29 |
+
17 N9 -30.6730 -82.5670 -33.8150 N.pl3 1 P5A -0.1919
|
| 30 |
+
18 C4 -30.7710 -82.8100 -32.4510 C.ar 1 P5A 0.1613
|
| 31 |
+
19 N3 -30.2670 -82.0510 -31.4230 N.ar 1 P5A -0.2714
|
| 32 |
+
20 C2 -30.5510 -82.5820 -30.2240 C.ar 1 P5A 0.0533
|
| 33 |
+
21 N1 -31.2470 -83.7160 -29.9550 N.ar 1 P5A -0.2698
|
| 34 |
+
22 C6 -31.7410 -84.4570 -30.9940 C.ar 1 P5A 0.1298
|
| 35 |
+
23 N6 -32.4220 -85.5610 -30.7000 N.pl3 1 P5A -0.3152
|
| 36 |
+
24 C5 -31.5060 -83.9940 -32.3310 C.ar 1 P5A 0.1045
|
| 37 |
+
25 N7 -31.8500 -84.4870 -33.5800 N.2 1 P5A -0.2958
|
| 38 |
+
26 C8 -31.3400 -83.6100 -34.4210 C.2 1 P5A 0.1123
|
| 39 |
+
27 C2 -28.7710 -81.6700 -35.2950 C.3 1 P5A 0.1385
|
| 40 |
+
28 O2 -27.7780 -80.7320 -34.9190 O.3 1 P5A -0.3836
|
| 41 |
+
29 C3 -29.3420 -81.4940 -36.6970 C.3 1 P5A 0.1146
|
| 42 |
+
30 O3 -28.3540 -81.0540 -37.6250 O.3 1 P5A -0.3864
|
| 43 |
+
31 H1 -32.8301 -78.7970 -40.5670 H 1 P5A 0.0347
|
| 44 |
+
32 H2 -33.6733 -78.1955 -42.0346 H 1 P5A 0.0347
|
| 45 |
+
33 H3 -34.5320 -76.6936 -40.3969 H 1 P5A 0.0320
|
| 46 |
+
34 H4 -34.4916 -77.9368 -39.1010 H 1 P5A 0.0320
|
| 47 |
+
35 H5 -36.4687 -79.6249 -41.9070 H 1 P5A 0.2035
|
| 48 |
+
36 H6 -36.5011 -80.1736 -40.3554 H 1 P5A 0.2035
|
| 49 |
+
37 H7 -36.5733 -77.5076 -41.2911 H 1 P5A 0.0814
|
| 50 |
+
38 H8 -36.7986 -78.1165 -39.6162 H 1 P5A 0.0814
|
| 51 |
+
39 H9 -34.4386 -80.4248 -42.0687 H 1 P5A 0.1099
|
| 52 |
+
40 H10 -32.3973 -81.1131 -40.7731 H 1 P5A 0.2167
|
| 53 |
+
41 H11 -32.1815 -79.5260 -37.2337 H 1 P5A 0.0611
|
| 54 |
+
42 H12 -31.0651 -80.1320 -38.5038 H 1 P5A 0.0611
|
| 55 |
+
43 H13 -29.8503 -79.4160 -36.5139 H 1 P5A 0.0648
|
| 56 |
+
44 H14 -29.6442 -80.7830 -33.5646 H 1 P5A 0.0996
|
| 57 |
+
45 H15 -30.1785 -82.0381 -29.3635 H 1 P5A 0.0996
|
| 58 |
+
46 H16 -32.8089 -86.1441 -31.4558 H 1 P5A 0.1820
|
| 59 |
+
47 H17 -32.5625 -85.8329 -29.7165 H 1 P5A 0.1820
|
| 60 |
+
48 H18 -31.4371 -83.7014 -35.5018 H 1 P5A 0.1349
|
| 61 |
+
49 H19 -28.3800 -82.6902 -35.1671 H 1 P5A 0.0676
|
| 62 |
+
50 H20 -27.0013 -80.8649 -35.4497 H 1 P5A 0.2101
|
| 63 |
+
51 H21 -29.8081 -82.4228 -37.0575 H 1 P5A 0.0648
|
| 64 |
+
52 H22 -27.6537 -81.6945 -37.6677 H 1 P5A 0.2100
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 1
|
| 67 |
+
2 7 1 1
|
| 68 |
+
3 2 6 1
|
| 69 |
+
4 3 4 2
|
| 70 |
+
5 3 7 1
|
| 71 |
+
6 3 8 am
|
| 72 |
+
7 6 5 1
|
| 73 |
+
8 5 7 1
|
| 74 |
+
9 8 9 am
|
| 75 |
+
10 9 10 2
|
| 76 |
+
11 9 11 2
|
| 77 |
+
12 9 12 1
|
| 78 |
+
13 12 13 1
|
| 79 |
+
14 13 14 1
|
| 80 |
+
15 14 15 1
|
| 81 |
+
16 14 29 1
|
| 82 |
+
17 15 16 1
|
| 83 |
+
18 16 17 1
|
| 84 |
+
19 16 27 1
|
| 85 |
+
20 17 18 1
|
| 86 |
+
21 17 26 1
|
| 87 |
+
22 18 19 ar
|
| 88 |
+
23 18 24 ar
|
| 89 |
+
24 19 20 ar
|
| 90 |
+
25 20 21 ar
|
| 91 |
+
26 21 22 ar
|
| 92 |
+
27 22 23 1
|
| 93 |
+
28 22 24 ar
|
| 94 |
+
29 24 25 1
|
| 95 |
+
30 25 26 2
|
| 96 |
+
31 27 28 1
|
| 97 |
+
32 27 29 1
|
| 98 |
+
33 29 30 1
|
| 99 |
+
34 1 31 1
|
| 100 |
+
35 1 32 1
|
| 101 |
+
36 2 33 1
|
| 102 |
+
37 2 34 1
|
| 103 |
+
38 5 35 1
|
| 104 |
+
39 5 36 1
|
| 105 |
+
40 6 37 1
|
| 106 |
+
41 6 38 1
|
| 107 |
+
42 7 39 1
|
| 108 |
+
43 8 40 1
|
| 109 |
+
44 13 41 1
|
| 110 |
+
45 13 42 1
|
| 111 |
+
46 14 43 1
|
| 112 |
+
47 16 44 1
|
| 113 |
+
48 20 45 1
|
| 114 |
+
49 23 46 1
|
| 115 |
+
50 23 47 1
|
| 116 |
+
51 26 48 1
|
| 117 |
+
52 27 49 1
|
| 118 |
+
53 28 50 1
|
| 119 |
+
54 29 51 1
|
| 120 |
+
55 30 52 1
|
| 121 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 122 |
+
1 P5A 1
|
| 123 |
+
|
1nj5/1nj5_ligand.sdf
ADDED
|
@@ -0,0 +1,113 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nj5_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-33.8120 -78.6330 -41.0350 C 0 0 0 0 0
|
| 6 |
+
-34.6990 -77.7560 -40.1660 C 0 0 0 0 0
|
| 7 |
+
-34.2250 -80.8960 -39.9730 C 0 0 0 0 0
|
| 8 |
+
-35.0350 -81.1790 -39.0820 O 0 0 0 0 0
|
| 9 |
+
-36.0370 -79.5520 -40.9990 N 0 3 0 0 0
|
| 10 |
+
-36.1590 -78.1620 -40.5100 C 0 0 0 0 0
|
| 11 |
+
-34.6190 -79.9300 -41.1030 C 0 0 0 0 0
|
| 12 |
+
-32.9820 -81.3910 -40.0110 N 0 0 0 0 0
|
| 13 |
+
-32.3650 -82.3860 -38.9380 S 0 0 0 0 0
|
| 14 |
+
-33.2810 -83.5300 -38.7480 O 0 0 0 0 0
|
| 15 |
+
-30.9780 -82.6450 -39.4540 O 0 0 0 0 0
|
| 16 |
+
-32.2310 -81.5750 -37.5700 O 0 0 0 0 0
|
| 17 |
+
-31.4920 -80.3370 -37.5110 C 0 0 0 0 0
|
| 18 |
+
-30.3650 -80.3880 -36.4960 C 0 0 0 0 0
|
| 19 |
+
-30.9010 -80.6470 -35.1770 O 0 0 0 0 0
|
| 20 |
+
-29.9890 -81.4020 -34.4060 C 0 0 0 0 0
|
| 21 |
+
-30.6730 -82.5670 -33.8150 N 0 0 0 0 0
|
| 22 |
+
-30.7710 -82.8100 -32.4510 C 0 0 0 0 0
|
| 23 |
+
-30.2670 -82.0510 -31.4230 N 0 0 0 0 0
|
| 24 |
+
-30.5510 -82.5820 -30.2240 C 0 0 0 0 0
|
| 25 |
+
-31.2470 -83.7160 -29.9550 N 0 0 0 0 0
|
| 26 |
+
-31.7410 -84.4570 -30.9940 C 0 0 0 0 0
|
| 27 |
+
-32.4220 -85.5610 -30.7000 N 0 0 0 0 0
|
| 28 |
+
-31.5060 -83.9940 -32.3310 C 0 0 0 0 0
|
| 29 |
+
-31.8500 -84.4870 -33.5800 N 0 0 0 0 0
|
| 30 |
+
-31.3400 -83.6100 -34.4210 C 0 0 0 0 0
|
| 31 |
+
-28.7710 -81.6700 -35.2950 C 0 0 0 0 0
|
| 32 |
+
-27.7780 -80.7320 -34.9190 O 0 0 0 0 0
|
| 33 |
+
-29.3420 -81.4940 -36.6970 C 0 0 0 0 0
|
| 34 |
+
-28.3540 -81.0540 -37.6250 O 0 0 0 0 0
|
| 35 |
+
-32.8090 -78.7687 -40.6305 H 0 0 0 0 0
|
| 36 |
+
-33.6038 -78.2016 -42.0141 H 0 0 0 0 0
|
| 37 |
+
-34.5245 -76.6978 -40.3607 H 0 0 0 0 0
|
| 38 |
+
-34.4854 -77.9006 -39.1070 H 0 0 0 0 0
|
| 39 |
+
-36.4700 -79.6217 -41.9199 H 0 0 0 0 0
|
| 40 |
+
-36.5030 -80.1792 -40.3433 H 0 0 0 0 0
|
| 41 |
+
-36.6083 -77.5009 -41.2511 H 0 0 0 0 0
|
| 42 |
+
-36.8237 -78.0832 -39.6497 H 0 0 0 0 0
|
| 43 |
+
-34.4212 -80.4547 -42.0377 H 0 0 0 0 0
|
| 44 |
+
-32.3856 -81.1075 -40.7884 H 0 0 0 0 0
|
| 45 |
+
-32.1801 -79.5458 -37.2133 H 0 0 0 0 0
|
| 46 |
+
-31.0551 -80.1564 -38.4932 H 0 0 0 0 0
|
| 47 |
+
-29.8776 -79.4208 -36.6183 H 0 0 0 0 0
|
| 48 |
+
-29.6087 -80.8805 -33.5277 H 0 0 0 0 0
|
| 49 |
+
-30.1765 -82.0351 -29.3587 H 0 0 0 0 0
|
| 50 |
+
-32.5611 -85.8302 -29.7261 H 0 0 0 0 0
|
| 51 |
+
-32.8051 -86.1384 -31.4485 H 0 0 0 0 0
|
| 52 |
+
-31.4372 -83.7015 -35.5028 H 0 0 0 0 0
|
| 53 |
+
-28.2906 -82.6455 -35.2191 H 0 0 0 0 0
|
| 54 |
+
-26.9932 -80.8663 -35.4553 H 0 0 0 0 0
|
| 55 |
+
-29.7408 -82.4241 -37.1020 H 0 0 0 0 0
|
| 56 |
+
-27.7058 -81.7501 -37.7546 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
7 1 1 0 0 0
|
| 59 |
+
2 6 1 0 0 0
|
| 60 |
+
3 4 2 0 0 0
|
| 61 |
+
3 7 1 0 0 0
|
| 62 |
+
3 8 1 0 0 0
|
| 63 |
+
6 5 1 0 0 0
|
| 64 |
+
5 7 1 0 0 0
|
| 65 |
+
8 9 1 0 0 0
|
| 66 |
+
9 10 2 0 0 0
|
| 67 |
+
9 11 2 0 0 0
|
| 68 |
+
9 12 1 0 0 0
|
| 69 |
+
12 13 1 0 0 0
|
| 70 |
+
13 14 1 0 0 0
|
| 71 |
+
14 15 1 0 0 0
|
| 72 |
+
14 29 1 0 0 0
|
| 73 |
+
15 16 1 0 0 0
|
| 74 |
+
16 17 1 0 0 0
|
| 75 |
+
16 27 1 0 0 0
|
| 76 |
+
17 18 4 0 0 0
|
| 77 |
+
17 26 4 0 0 0
|
| 78 |
+
18 19 4 0 0 0
|
| 79 |
+
18 24 4 0 0 0
|
| 80 |
+
19 20 4 0 0 0
|
| 81 |
+
20 21 4 0 0 0
|
| 82 |
+
21 22 4 0 0 0
|
| 83 |
+
22 23 1 0 0 0
|
| 84 |
+
22 24 4 0 0 0
|
| 85 |
+
24 25 4 0 0 0
|
| 86 |
+
25 26 4 0 0 0
|
| 87 |
+
27 28 1 0 0 0
|
| 88 |
+
27 29 1 0 0 0
|
| 89 |
+
29 30 1 0 0 0
|
| 90 |
+
1 31 1 0 0 0
|
| 91 |
+
1 32 1 0 0 0
|
| 92 |
+
2 33 1 0 0 0
|
| 93 |
+
2 34 1 0 0 0
|
| 94 |
+
5 35 1 0 0 0
|
| 95 |
+
5 36 1 0 0 0
|
| 96 |
+
6 37 1 0 0 0
|
| 97 |
+
6 38 1 0 0 0
|
| 98 |
+
7 39 1 0 0 0
|
| 99 |
+
8 40 1 0 0 0
|
| 100 |
+
13 41 1 0 0 0
|
| 101 |
+
13 42 1 0 0 0
|
| 102 |
+
14 43 1 0 0 0
|
| 103 |
+
16 44 1 0 0 0
|
| 104 |
+
20 45 1 0 0 0
|
| 105 |
+
23 46 1 0 0 0
|
| 106 |
+
23 47 1 0 0 0
|
| 107 |
+
26 48 1 0 0 0
|
| 108 |
+
27 49 1 0 0 0
|
| 109 |
+
28 50 1 0 0 0
|
| 110 |
+
29 51 1 0 0 0
|
| 111 |
+
30 52 1 0 0 0
|
| 112 |
+
M END
|
| 113 |
+
$$$$
|
1nj5/1nj5_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nj5/1nj5_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qtn/1qtn_ligand.mol2
ADDED
|
@@ -0,0 +1,149 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
###
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| 2 |
+
### Created by X-TOOL on Tue Oct 16 15:17:20 2018
|
| 3 |
+
###
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| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qtn_ligand
|
| 7 |
+
67 66 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -7.1860 31.9810 48.8980 C.2 1 ACE 0.1751
|
| 14 |
+
2 O -6.4440 32.7670 48.3130 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 -7.2140 31.9300 50.4170 C.3 1 ACE 0.0258
|
| 16 |
+
4 N -7.9530 31.1000 48.2840 N.am 1 ACE -0.2656
|
| 17 |
+
5 CA -8.0240 31.0360 46.8130 C.3 1 ACE 0.1334
|
| 18 |
+
6 C -8.6890 32.2830 46.2700 C.2 1 ACE 0.2042
|
| 19 |
+
7 O -9.5050 32.9260 46.9180 O.2 1 ACE -0.3944
|
| 20 |
+
8 CB -8.8720 29.7980 46.4210 C.3 1 ACE -0.0037
|
| 21 |
+
9 CG1 -8.4730 29.2540 45.0490 C.3 1 ACE -0.0491
|
| 22 |
+
10 CG2 -10.3420 30.0660 46.5310 C.3 1 ACE -0.0582
|
| 23 |
+
11 CD1 -9.3150 28.0830 44.6370 C.3 1 ACE -0.0648
|
| 24 |
+
12 N -8.2360 32.7080 45.0950 N.am 1 ACE -0.2636
|
| 25 |
+
13 CA -8.7310 33.9090 44.4360 C.3 1 ACE 0.1325
|
| 26 |
+
14 C -9.2620 33.5640 43.0380 C.2 1 ACE 0.2041
|
| 27 |
+
15 O -8.9140 32.4840 42.5100 O.2 1 ACE -0.3944
|
| 28 |
+
16 CB -7.6150 34.9550 44.3190 C.3 1 ACE -0.0008
|
| 29 |
+
17 CG -7.0860 35.3600 45.7050 C.3 1 ACE 0.0044
|
| 30 |
+
18 CD -6.0700 36.4480 45.6790 C.2 1 ACE 0.0350
|
| 31 |
+
19 OE1 -5.6130 36.9390 44.6390 O.co2 1 ACE -0.5690
|
| 32 |
+
20 OE2 -5.7090 36.9300 46.8300 O.co2 1 ACE -0.5690
|
| 33 |
+
21 N -10.0650 34.4230 42.4790 N.am 1 ACE -0.2613
|
| 34 |
+
22 CA -10.5910 34.2090 41.1470 C.3 1 ACE 0.1564
|
| 35 |
+
23 C -9.9040 35.1120 40.1380 C.2 1 ACE 0.2060
|
| 36 |
+
24 O -9.5160 36.2340 40.4330 O.2 1 ACE -0.3943
|
| 37 |
+
25 CB -12.1090 34.4360 41.0830 C.3 1 ACE 0.0924
|
| 38 |
+
26 OG1 -12.4350 35.7250 41.5660 O.3 1 ACE -0.3874
|
| 39 |
+
27 CG2 -12.8520 33.4120 41.8780 C.3 1 ACE -0.0346
|
| 40 |
+
28 C -10.5950 35.9080 37.0360 C.2 1 ACE 0.0618
|
| 41 |
+
29 N -9.7940 34.6170 38.9100 N.am 1 ACE -0.2679
|
| 42 |
+
30 O -10.2860 36.7480 35.9590 O.co2 1 ACE -0.5665
|
| 43 |
+
31 CA -9.3830 35.4420 37.7790 C.3 1 ACE 0.1057
|
| 44 |
+
32 CB -8.4780 34.5900 36.8380 C.3 1 ACE 0.0351
|
| 45 |
+
33 CG -7.0470 34.5390 37.3480 C.2 1 ACE 0.0387
|
| 46 |
+
34 OD1 -6.6410 35.3890 38.1580 O.co2 1 ACE -0.5688
|
| 47 |
+
35 OD2 -6.2830 33.6170 36.9380 O.co2 1 ACE -0.5688
|
| 48 |
+
36 OXT -11.7890 35.4080 37.5700 O.co2 1 ACE -0.5665
|
| 49 |
+
37 H1 -7.9365 31.1681 50.7450 H 1 ACE 0.0467
|
| 50 |
+
38 H2 -7.5127 32.9124 50.8114 H 1 ACE 0.0467
|
| 51 |
+
39 H3 -6.2132 31.6725 50.7938 H 1 ACE 0.0467
|
| 52 |
+
40 H4 -8.4978 30.4621 48.8283 H 1 ACE 0.1883
|
| 53 |
+
41 H5 -7.0107 30.9455 46.3947 H 1 ACE 0.0803
|
| 54 |
+
42 H6 -8.6409 29.0097 47.1525 H 1 ACE 0.0345
|
| 55 |
+
43 H7 -7.4201 28.9377 45.0858 H 1 ACE 0.0267
|
| 56 |
+
44 H8 -8.5896 30.0540 44.3031 H 1 ACE 0.0267
|
| 57 |
+
45 H9 -10.5698 30.4540 47.5348 H 1 ACE 0.0235
|
| 58 |
+
46 H10 -10.8985 29.1320 46.3639 H 1 ACE 0.0235
|
| 59 |
+
47 H11 -10.6369 30.8088 45.7752 H 1 ACE 0.0235
|
| 60 |
+
48 H12 -8.9910 27.7286 43.6474 H 1 ACE 0.0230
|
| 61 |
+
49 H13 -10.3705 28.3890 44.5893 H 1 ACE 0.0230
|
| 62 |
+
50 H14 -9.2010 27.2727 45.3721 H 1 ACE 0.0230
|
| 63 |
+
51 H15 -7.5203 32.1772 44.6411 H 1 ACE 0.1883
|
| 64 |
+
52 H16 -9.5515 34.3295 45.0360 H 1 ACE 0.0801
|
| 65 |
+
53 H17 -8.0108 35.8469 43.8112 H 1 ACE 0.0330
|
| 66 |
+
54 H18 -6.7883 34.5334 43.7285 H 1 ACE 0.0330
|
| 67 |
+
55 H19 -6.6305 34.4744 46.1722 H 1 ACE 0.0433
|
| 68 |
+
56 H20 -7.9376 35.6984 46.3134 H 1 ACE 0.0433
|
| 69 |
+
57 H21 -10.3241 35.2485 42.9804 H 1 ACE 0.1884
|
| 70 |
+
58 H22 -10.3893 33.1638 40.8697 H 1 ACE 0.0826
|
| 71 |
+
59 H23 -12.4257 34.3607 40.0323 H 1 ACE 0.0639
|
| 72 |
+
60 H24 -12.1470 35.8063 42.4676 H 1 ACE 0.2101
|
| 73 |
+
61 H25 -13.9324 33.6068 41.8083 H 1 ACE 0.0257
|
| 74 |
+
62 H26 -12.5370 33.4655 42.9306 H 1 ACE 0.0257
|
| 75 |
+
63 H27 -12.6337 32.4099 41.4804 H 1 ACE 0.0257
|
| 76 |
+
64 H28 -9.9990 33.6504 38.7563 H 1 ACE 0.1876
|
| 77 |
+
65 H29 -8.8189 36.3136 38.1424 H 1 ACE 0.0745
|
| 78 |
+
66 H30 -8.4847 35.0368 35.8329 H 1 ACE 0.0471
|
| 79 |
+
67 H31 -8.8771 33.5663 36.7869 H 1 ACE 0.0471
|
| 80 |
+
@<TRIPOS>BOND
|
| 81 |
+
1 1 2 2
|
| 82 |
+
2 1 3 1
|
| 83 |
+
3 4 1 am
|
| 84 |
+
4 5 4 1
|
| 85 |
+
5 6 5 1
|
| 86 |
+
6 5 8 1
|
| 87 |
+
7 6 7 2
|
| 88 |
+
8 12 6 am
|
| 89 |
+
9 8 9 1
|
| 90 |
+
10 8 10 1
|
| 91 |
+
11 9 11 1
|
| 92 |
+
12 13 12 1
|
| 93 |
+
13 14 13 1
|
| 94 |
+
14 13 16 1
|
| 95 |
+
15 14 15 2
|
| 96 |
+
16 21 14 am
|
| 97 |
+
17 16 17 1
|
| 98 |
+
18 17 18 1
|
| 99 |
+
19 18 19 ar
|
| 100 |
+
20 18 20 ar
|
| 101 |
+
21 22 21 1
|
| 102 |
+
22 23 22 1
|
| 103 |
+
23 22 25 1
|
| 104 |
+
24 23 24 2
|
| 105 |
+
25 29 23 am
|
| 106 |
+
26 25 26 1
|
| 107 |
+
27 25 27 1
|
| 108 |
+
28 28 30 ar
|
| 109 |
+
29 31 28 1
|
| 110 |
+
30 28 36 ar
|
| 111 |
+
31 29 31 1
|
| 112 |
+
32 31 32 1
|
| 113 |
+
33 32 33 1
|
| 114 |
+
34 33 34 ar
|
| 115 |
+
35 33 35 ar
|
| 116 |
+
36 3 37 1
|
| 117 |
+
37 3 38 1
|
| 118 |
+
38 3 39 1
|
| 119 |
+
39 4 40 1
|
| 120 |
+
40 5 41 1
|
| 121 |
+
41 8 42 1
|
| 122 |
+
42 9 43 1
|
| 123 |
+
43 9 44 1
|
| 124 |
+
44 10 45 1
|
| 125 |
+
45 10 46 1
|
| 126 |
+
46 10 47 1
|
| 127 |
+
47 11 48 1
|
| 128 |
+
48 11 49 1
|
| 129 |
+
49 11 50 1
|
| 130 |
+
50 12 51 1
|
| 131 |
+
51 13 52 1
|
| 132 |
+
52 16 53 1
|
| 133 |
+
53 16 54 1
|
| 134 |
+
54 17 55 1
|
| 135 |
+
55 17 56 1
|
| 136 |
+
56 21 57 1
|
| 137 |
+
57 22 58 1
|
| 138 |
+
58 25 59 1
|
| 139 |
+
59 26 60 1
|
| 140 |
+
60 27 61 1
|
| 141 |
+
61 27 62 1
|
| 142 |
+
62 27 63 1
|
| 143 |
+
63 29 64 1
|
| 144 |
+
64 31 65 1
|
| 145 |
+
65 32 66 1
|
| 146 |
+
66 32 67 1
|
| 147 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 148 |
+
1 ACE 1
|
| 149 |
+
|
1qtn/1qtn_ligand.sdf
ADDED
|
@@ -0,0 +1,145 @@
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|
| 1 |
+
1qtn_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
70 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-7.1860 31.9810 48.8980 C 0 0 0 0 0
|
| 6 |
+
-6.4440 32.7670 48.3130 O 0 0 0 0 0
|
| 7 |
+
-7.2140 31.9300 50.4170 C 0 0 0 0 0
|
| 8 |
+
-7.9530 31.1000 48.2840 N 0 0 0 0 0
|
| 9 |
+
-8.0240 31.0360 46.8130 C 0 0 0 0 0
|
| 10 |
+
-8.6890 32.2830 46.2700 C 0 0 0 0 0
|
| 11 |
+
-9.5050 32.9260 46.9180 O 0 0 0 0 0
|
| 12 |
+
-8.8720 29.7980 46.4210 C 0 0 0 0 0
|
| 13 |
+
-8.4730 29.2540 45.0490 C 0 0 0 0 0
|
| 14 |
+
-10.3420 30.0660 46.5310 C 0 0 0 0 0
|
| 15 |
+
-9.3150 28.0830 44.6370 C 0 0 0 0 0
|
| 16 |
+
-8.2360 32.7080 45.0950 N 0 0 0 0 0
|
| 17 |
+
-8.7310 33.9090 44.4360 C 0 0 0 0 0
|
| 18 |
+
-9.2620 33.5640 43.0380 C 0 0 0 0 0
|
| 19 |
+
-8.9140 32.4840 42.5100 O 0 0 0 0 0
|
| 20 |
+
-7.6150 34.9550 44.3190 C 0 0 0 0 0
|
| 21 |
+
-7.0860 35.3600 45.7050 C 0 0 0 0 0
|
| 22 |
+
-6.0700 36.4480 45.6790 C 0 0 0 0 0
|
| 23 |
+
-5.6130 36.9390 44.6390 O 0 0 0 0 0
|
| 24 |
+
-5.7090 36.9300 46.8300 O 0 0 0 0 0
|
| 25 |
+
-10.0650 34.4230 42.4790 N 0 0 0 0 0
|
| 26 |
+
-10.5910 34.2090 41.1470 C 0 0 0 0 0
|
| 27 |
+
-9.9040 35.1120 40.1380 C 0 0 0 0 0
|
| 28 |
+
-9.5160 36.2340 40.4330 O 0 0 0 0 0
|
| 29 |
+
-12.1090 34.4360 41.0830 C 0 0 0 0 0
|
| 30 |
+
-12.4350 35.7250 41.5660 O 0 0 0 0 0
|
| 31 |
+
-12.8520 33.4120 41.8780 C 0 0 0 0 0
|
| 32 |
+
-10.5950 35.9080 37.0360 C 0 0 0 0 0
|
| 33 |
+
-9.7940 34.6170 38.9100 N 0 0 0 0 0
|
| 34 |
+
-10.2860 36.7480 35.9590 O 0 0 0 0 0
|
| 35 |
+
-9.3830 35.4420 37.7790 C 0 0 0 0 0
|
| 36 |
+
-8.4780 34.5900 36.8380 C 0 0 0 0 0
|
| 37 |
+
-7.0470 34.5390 37.3480 C 0 0 0 0 0
|
| 38 |
+
-6.6410 35.3890 38.1580 O 0 0 0 0 0
|
| 39 |
+
-6.2830 33.6170 36.9380 O 0 0 0 0 0
|
| 40 |
+
-11.7890 35.4080 37.5700 O 0 0 0 0 0
|
| 41 |
+
-6.2218 31.6748 50.7890 H 0 0 0 0 0
|
| 42 |
+
-7.5101 32.9040 50.8066 H 0 0 0 0 0
|
| 43 |
+
-7.9302 31.1748 50.7408 H 0 0 0 0 0
|
| 44 |
+
-8.5087 30.4493 48.8392 H 0 0 0 0 0
|
| 45 |
+
-7.0185 30.9622 46.3986 H 0 0 0 0 0
|
| 46 |
+
-8.6526 29.0120 47.1436 H 0 0 0 0 0
|
| 47 |
+
-7.4358 28.9233 45.1038 H 0 0 0 0 0
|
| 48 |
+
-8.6139 30.0478 44.3154 H 0 0 0 0 0
|
| 49 |
+
-10.6329 30.8021 45.7816 H 0 0 0 0 0
|
| 50 |
+
-10.8923 29.1398 46.3652 H 0 0 0 0 0
|
| 51 |
+
-10.5665 30.4504 47.5260 H 0 0 0 0 0
|
| 52 |
+
-9.2012 27.2808 45.3662 H 0 0 0 0 0
|
| 53 |
+
-10.3606 28.3875 44.5902 H 0 0 0 0 0
|
| 54 |
+
-8.9930 27.7327 43.6563 H 0 0 0 0 0
|
| 55 |
+
-7.5059 32.1666 44.6320 H 0 0 0 0 0
|
| 56 |
+
-9.5414 34.3218 45.0368 H 0 0 0 0 0
|
| 57 |
+
-8.0179 35.8406 43.8277 H 0 0 0 0 0
|
| 58 |
+
-6.7940 34.5255 43.7448 H 0 0 0 0 0
|
| 59 |
+
-6.6041 34.4813 46.1337 H 0 0 0 0 0
|
| 60 |
+
-7.9368 35.7292 46.2777 H 0 0 0 0 0
|
| 61 |
+
-6.1484 36.4436 47.5314 H 0 0 0 0 0
|
| 62 |
+
-10.3293 35.2650 42.9905 H 0 0 0 0 0
|
| 63 |
+
-10.3893 33.1674 40.8970 H 0 0 0 0 0
|
| 64 |
+
-12.4063 34.3468 40.0381 H 0 0 0 0 0
|
| 65 |
+
-13.3855 35.8519 41.5198 H 0 0 0 0 0
|
| 66 |
+
-12.6348 32.4195 41.4831 H 0 0 0 0 0
|
| 67 |
+
-12.5390 33.4661 42.9207 H 0 0 0 0 0
|
| 68 |
+
-13.9223 33.6060 41.8081 H 0 0 0 0 0
|
| 69 |
+
-10.0031 33.6310 38.7533 H 0 0 0 0 0
|
| 70 |
+
-9.3344 36.8634 35.9074 H 0 0 0 0 0
|
| 71 |
+
-8.8278 36.3111 38.1319 H 0 0 0 0 0
|
| 72 |
+
-8.4782 35.0469 35.8484 H 0 0 0 0 0
|
| 73 |
+
-8.8712 33.5740 36.8040 H 0 0 0 0 0
|
| 74 |
+
-6.7612 33.0568 36.3222 H 0 0 0 0 0
|
| 75 |
+
1 2 2 0 0 0
|
| 76 |
+
1 3 1 0 0 0
|
| 77 |
+
4 1 1 0 0 0
|
| 78 |
+
5 4 1 0 0 0
|
| 79 |
+
6 5 1 0 0 0
|
| 80 |
+
5 8 1 0 0 0
|
| 81 |
+
6 7 2 0 0 0
|
| 82 |
+
12 6 1 0 0 0
|
| 83 |
+
8 9 1 0 0 0
|
| 84 |
+
8 10 1 0 0 0
|
| 85 |
+
9 11 1 0 0 0
|
| 86 |
+
13 12 1 0 0 0
|
| 87 |
+
14 13 1 0 0 0
|
| 88 |
+
13 16 1 0 0 0
|
| 89 |
+
14 15 2 0 0 0
|
| 90 |
+
21 14 1 0 0 0
|
| 91 |
+
16 17 1 0 0 0
|
| 92 |
+
17 18 1 0 0 0
|
| 93 |
+
18 19 2 0 0 0
|
| 94 |
+
18 20 1 0 0 0
|
| 95 |
+
22 21 1 0 0 0
|
| 96 |
+
23 22 1 0 0 0
|
| 97 |
+
22 25 1 0 0 0
|
| 98 |
+
23 24 2 0 0 0
|
| 99 |
+
29 23 1 0 0 0
|
| 100 |
+
25 26 1 0 0 0
|
| 101 |
+
25 27 1 0 0 0
|
| 102 |
+
28 30 1 0 0 0
|
| 103 |
+
31 28 1 0 0 0
|
| 104 |
+
28 36 2 0 0 0
|
| 105 |
+
29 31 1 0 0 0
|
| 106 |
+
31 32 1 0 0 0
|
| 107 |
+
32 33 1 0 0 0
|
| 108 |
+
33 34 2 0 0 0
|
| 109 |
+
33 35 1 0 0 0
|
| 110 |
+
3 37 1 0 0 0
|
| 111 |
+
3 38 1 0 0 0
|
| 112 |
+
3 39 1 0 0 0
|
| 113 |
+
4 40 1 0 0 0
|
| 114 |
+
5 41 1 0 0 0
|
| 115 |
+
8 42 1 0 0 0
|
| 116 |
+
9 43 1 0 0 0
|
| 117 |
+
9 44 1 0 0 0
|
| 118 |
+
10 45 1 0 0 0
|
| 119 |
+
10 46 1 0 0 0
|
| 120 |
+
10 47 1 0 0 0
|
| 121 |
+
11 48 1 0 0 0
|
| 122 |
+
11 49 1 0 0 0
|
| 123 |
+
11 50 1 0 0 0
|
| 124 |
+
12 51 1 0 0 0
|
| 125 |
+
13 52 1 0 0 0
|
| 126 |
+
16 53 1 0 0 0
|
| 127 |
+
16 54 1 0 0 0
|
| 128 |
+
17 55 1 0 0 0
|
| 129 |
+
17 56 1 0 0 0
|
| 130 |
+
20 57 1 0 0 0
|
| 131 |
+
21 58 1 0 0 0
|
| 132 |
+
22 59 1 0 0 0
|
| 133 |
+
25 60 1 0 0 0
|
| 134 |
+
26 61 1 0 0 0
|
| 135 |
+
27 62 1 0 0 0
|
| 136 |
+
27 63 1 0 0 0
|
| 137 |
+
27 64 1 0 0 0
|
| 138 |
+
29 65 1 0 0 0
|
| 139 |
+
30 66 1 0 0 0
|
| 140 |
+
31 67 1 0 0 0
|
| 141 |
+
32 68 1 0 0 0
|
| 142 |
+
32 69 1 0 0 0
|
| 143 |
+
35 70 1 0 0 0
|
| 144 |
+
M END
|
| 145 |
+
$$$$
|
1qtn/1qtn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qtn/1qtn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qx1/1qx1_ligand.mol2
ADDED
|
@@ -0,0 +1,60 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qx1_ligand
|
| 7 |
+
22 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C5 30.3870 66.4620 7.2340 C.3 1 FMF 0.1100
|
| 14 |
+
2 C2 32.2910 65.9040 9.0360 C.3 1 FMF 0.1523
|
| 15 |
+
3 F2 33.3520 65.3690 9.6520 F 1 FMF -0.2403
|
| 16 |
+
4 C3 32.7010 66.6330 7.6630 C.3 1 FMF 0.1166
|
| 17 |
+
5 O3 33.9650 66.0100 7.2230 O.3 1 FMF -0.3862
|
| 18 |
+
6 C4 31.6790 66.6650 6.4760 C.3 1 FMF 0.1120
|
| 19 |
+
7 O4 31.7960 67.8420 5.8330 O.3 1 FMF -0.3865
|
| 20 |
+
8 C6 29.3220 66.4620 6.2290 C.3 1 FMF 0.0729
|
| 21 |
+
9 O6 28.0570 66.5860 6.9410 O.3 1 FMF -0.3924
|
| 22 |
+
10 O 30.3670 65.1950 7.8500 O.3 1 FMF -0.3687
|
| 23 |
+
11 C1 31.1960 64.8820 8.8970 C.3 1 FMF 0.0818
|
| 24 |
+
12 H1 30.2411 67.2583 7.9787 H 1 FMF 0.0646
|
| 25 |
+
13 H2 31.8997 66.6920 9.6962 H 1 FMF 0.0701
|
| 26 |
+
14 H3 32.9011 67.6848 7.9152 H 1 FMF 0.0650
|
| 27 |
+
15 H4 34.2482 66.4112 6.4098 H 1 FMF 0.2100
|
| 28 |
+
16 H5 31.8454 65.8457 5.7611 H 1 FMF 0.0647
|
| 29 |
+
17 H6 32.6807 67.9324 5.4988 H 1 FMF 0.2100
|
| 30 |
+
18 H7 29.3425 65.5219 5.6583 H 1 FMF 0.0584
|
| 31 |
+
19 H8 29.4523 67.3110 5.5419 H 1 FMF 0.0584
|
| 32 |
+
20 H9 27.9561 65.8517 7.5353 H 1 FMF 0.2095
|
| 33 |
+
21 H10 31.6455 63.8941 8.7181 H 1 FMF 0.0589
|
| 34 |
+
22 H11 30.6084 64.8546 9.8265 H 1 FMF 0.0589
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 6 1 1
|
| 37 |
+
2 1 8 1
|
| 38 |
+
3 1 10 1
|
| 39 |
+
4 2 3 1
|
| 40 |
+
5 4 2 1
|
| 41 |
+
6 4 5 1
|
| 42 |
+
7 6 4 1
|
| 43 |
+
8 6 7 1
|
| 44 |
+
9 8 9 1
|
| 45 |
+
10 10 11 1
|
| 46 |
+
11 11 2 1
|
| 47 |
+
12 1 12 1
|
| 48 |
+
13 2 13 1
|
| 49 |
+
14 4 14 1
|
| 50 |
+
15 5 15 1
|
| 51 |
+
16 6 16 1
|
| 52 |
+
17 7 17 1
|
| 53 |
+
18 8 18 1
|
| 54 |
+
19 8 19 1
|
| 55 |
+
20 9 20 1
|
| 56 |
+
21 11 21 1
|
| 57 |
+
22 11 22 1
|
| 58 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 59 |
+
1 FMF 1
|
| 60 |
+
|
1qx1/1qx1_ligand.sdf
ADDED
|
@@ -0,0 +1,50 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qx1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
22 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
30.3870 66.4620 7.2340 C 0 0 0 0 0
|
| 6 |
+
32.2910 65.9040 9.0360 C 0 0 0 0 0
|
| 7 |
+
33.3520 65.3690 9.6520 F 0 0 0 0 0
|
| 8 |
+
32.7010 66.6330 7.6630 C 0 0 0 0 0
|
| 9 |
+
33.9650 66.0100 7.2230 O 0 0 0 0 0
|
| 10 |
+
31.6790 66.6650 6.4760 C 0 0 0 0 0
|
| 11 |
+
31.7960 67.8420 5.8330 O 0 0 0 0 0
|
| 12 |
+
29.3220 66.4620 6.2290 C 0 0 0 0 0
|
| 13 |
+
28.0570 66.5860 6.9410 O 0 0 0 0 0
|
| 14 |
+
30.3670 65.1950 7.8500 O 0 0 0 0 0
|
| 15 |
+
31.1960 64.8820 8.8970 C 0 0 0 0 0
|
| 16 |
+
30.2725 67.2357 7.9932 H 0 0 0 0 0
|
| 17 |
+
31.8830 66.7021 9.6562 H 0 0 0 0 0
|
| 18 |
+
32.7644 67.6921 7.9128 H 0 0 0 0 0
|
| 19 |
+
34.5849 65.9945 7.9559 H 0 0 0 0 0
|
| 20 |
+
31.7968 65.9310 5.6788 H 0 0 0 0 0
|
| 21 |
+
31.1727 67.8701 5.1034 H 0 0 0 0 0
|
| 22 |
+
29.3452 65.5416 5.6455 H 0 0 0 0 0
|
| 23 |
+
29.4525 67.2896 5.5317 H 0 0 0 0 0
|
| 24 |
+
27.3344 66.5892 6.3090 H 0 0 0 0 0
|
| 25 |
+
31.6468 63.9076 8.7090 H 0 0 0 0 0
|
| 26 |
+
30.6106 64.8672 9.8163 H 0 0 0 0 0
|
| 27 |
+
6 1 1 0 0 0
|
| 28 |
+
1 8 1 0 0 0
|
| 29 |
+
1 10 1 0 0 0
|
| 30 |
+
2 3 1 0 0 0
|
| 31 |
+
4 2 1 0 0 0
|
| 32 |
+
4 5 1 0 0 0
|
| 33 |
+
6 4 1 0 0 0
|
| 34 |
+
6 7 1 0 0 0
|
| 35 |
+
8 9 1 0 0 0
|
| 36 |
+
10 11 1 0 0 0
|
| 37 |
+
11 2 1 0 0 0
|
| 38 |
+
1 12 1 0 0 0
|
| 39 |
+
2 13 1 0 0 0
|
| 40 |
+
4 14 1 0 0 0
|
| 41 |
+
5 15 1 0 0 0
|
| 42 |
+
6 16 1 0 0 0
|
| 43 |
+
7 17 1 0 0 0
|
| 44 |
+
8 18 1 0 0 0
|
| 45 |
+
8 19 1 0 0 0
|
| 46 |
+
9 20 1 0 0 0
|
| 47 |
+
11 21 1 0 0 0
|
| 48 |
+
11 22 1 0 0 0
|
| 49 |
+
M END
|
| 50 |
+
$$$$
|
1qx1/1qx1_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qx1/1qx1_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1veb/1veb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1veb/1veb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1vij/1vij_ligand.mol2
ADDED
|
@@ -0,0 +1,345 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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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|
|
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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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|
|
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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 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1vij_ligand
|
| 7 |
+
162 167 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -14.3120 12.9870 37.3370 C.3 1 BAY -0.0405
|
| 14 |
+
2 C2 -12.8550 10.9880 37.8450 C.3 1 BAY -0.0405
|
| 15 |
+
3 C3 -12.2350 13.1680 38.8290 C.3 1 BAY -0.0405
|
| 16 |
+
4 C4 -12.8260 12.5340 37.5440 C.3 1 BAY 0.0796
|
| 17 |
+
5 S5 -11.7520 12.9340 36.1420 S.o2 1 BAY -0.0237
|
| 18 |
+
6 O6 -11.2410 14.2950 36.1100 O.2 1 BAY -0.1737
|
| 19 |
+
7 O7 -10.8370 11.8590 35.8870 O.2 1 BAY -0.1737
|
| 20 |
+
8 C8 -13.2130 12.6850 35.0930 C.3 1 BAY 0.0878
|
| 21 |
+
9 C9 -13.6010 13.9310 34.2130 C.3 1 BAY 0.0783
|
| 22 |
+
10 C10 -14.8280 13.6800 33.2500 C.3 1 BAY 0.0044
|
| 23 |
+
11 C11 -14.8910 12.1560 32.7900 C.ar 1 BAY -0.0298
|
| 24 |
+
12 C12 -13.6580 11.5130 32.7150 C.ar 1 BAY -0.0606
|
| 25 |
+
13 C13 -13.3900 10.1470 32.3380 C.ar 1 BAY -0.0707
|
| 26 |
+
14 C14 -14.6010 9.4610 32.0220 C.ar 1 BAY -0.0631
|
| 27 |
+
15 C15 -15.8990 10.0770 32.0830 C.ar 1 BAY -0.0243
|
| 28 |
+
16 C16 -17.0690 9.3750 31.7690 C.ar 1 BAY -0.0569
|
| 29 |
+
17 C17 -18.4780 9.8550 31.7810 C.ar 1 BAY -0.0629
|
| 30 |
+
18 C18 -18.6390 11.2130 32.1580 C.ar 1 BAY -0.0625
|
| 31 |
+
19 C19 -17.4550 11.9480 32.4780 C.ar 1 BAY -0.0548
|
| 32 |
+
20 C20 -16.0780 11.5090 32.4870 C.ar 1 BAY -0.0120
|
| 33 |
+
21 C21 -12.5580 14.8040 33.5210 C.2 1 BAY 0.1850
|
| 34 |
+
22 O22 -12.7380 15.9770 33.8050 O.2 1 BAY -0.3964
|
| 35 |
+
23 N23 -11.5330 14.4870 32.6930 N.am 1 BAY -0.2650
|
| 36 |
+
24 C24 -10.6460 15.5740 32.1550 C.3 1 BAY 0.1331
|
| 37 |
+
25 C25 -9.3020 15.5260 32.9690 C.3 1 BAY -0.0063
|
| 38 |
+
26 C26 -9.3910 16.3130 34.2830 C.3 1 BAY -0.0584
|
| 39 |
+
27 C27 -8.3810 16.6520 32.4460 C.3 1 BAY -0.0584
|
| 40 |
+
28 C28 -10.2420 15.2440 30.7020 C.2 1 BAY 0.2024
|
| 41 |
+
29 O29 -9.3390 14.4500 30.5180 O.2 1 BAY -0.3945
|
| 42 |
+
30 N30 -10.9010 15.8410 29.6860 N.am 1 BAY -0.2774
|
| 43 |
+
31 C31 -10.6670 15.6770 28.2520 C.3 1 BAY 0.0799
|
| 44 |
+
32 C32 -11.8240 15.0660 27.4250 C.3 1 BAY 0.0065
|
| 45 |
+
33 C33 -12.8070 14.2740 28.2860 C.ar 1 BAY -0.0408
|
| 46 |
+
34 C34 -12.4570 12.8550 28.4430 C.ar 1 BAY -0.0603
|
| 47 |
+
35 C35 -13.3770 12.1390 29.2310 C.ar 1 BAY -0.0686
|
| 48 |
+
36 C36 -14.4630 12.7690 29.7780 C.ar 1 BAY -0.0687
|
| 49 |
+
37 C37 -14.8550 14.1420 29.6730 C.ar 1 BAY -0.0686
|
| 50 |
+
38 C38 -13.9540 14.8860 28.8860 C.ar 1 BAY -0.0603
|
| 51 |
+
39 C39 -10.7810 17.0840 27.5850 C.3 1 BAY 0.1079
|
| 52 |
+
40 O40 -12.0610 17.5880 27.9780 O.3 1 BAY -0.3867
|
| 53 |
+
41 C41 -9.6760 18.0690 28.0400 C.3 1 BAY 0.1079
|
| 54 |
+
42 O42 -10.2590 19.3430 27.8220 O.3 1 BAY -0.3867
|
| 55 |
+
43 C43 -8.3490 17.9570 27.2710 C.3 1 BAY 0.0799
|
| 56 |
+
44 C44 -7.2240 18.7860 27.8120 C.3 1 BAY 0.0065
|
| 57 |
+
45 C45 -5.8170 18.1700 27.7030 C.ar 1 BAY -0.0408
|
| 58 |
+
46 C46 -5.2810 17.2310 28.5840 C.ar 1 BAY -0.0603
|
| 59 |
+
47 C47 -3.9560 16.7740 28.3680 C.ar 1 BAY -0.0686
|
| 60 |
+
48 C48 -3.1910 17.2390 27.2850 C.ar 1 BAY -0.0687
|
| 61 |
+
49 C49 -3.7320 18.1810 26.4000 C.ar 1 BAY -0.0686
|
| 62 |
+
50 C50 -5.0380 18.6370 26.6220 C.ar 1 BAY -0.0603
|
| 63 |
+
51 N51 -8.4750 17.6210 25.8860 N.am 1 BAY -0.2774
|
| 64 |
+
52 C52 -8.1410 16.3850 25.3890 C.2 1 BAY 0.2024
|
| 65 |
+
53 O53 -7.6590 15.5380 26.1570 O.2 1 BAY -0.3945
|
| 66 |
+
54 C54 -8.3180 16.0800 23.9410 C.3 1 BAY 0.1331
|
| 67 |
+
55 C55 -9.4800 15.4240 23.2380 C.3 1 BAY -0.0063
|
| 68 |
+
56 C56 -10.8320 15.7260 23.9350 C.3 1 BAY -0.0584
|
| 69 |
+
57 C57 -9.5460 15.6420 21.7140 C.3 1 BAY -0.0584
|
| 70 |
+
58 N58 -7.1660 16.4790 23.2360 N.am 1 BAY -0.2650
|
| 71 |
+
59 C59 -7.1220 17.5580 22.3980 C.2 1 BAY 0.1850
|
| 72 |
+
60 O60 -8.0270 18.3170 22.1630 O.2 1 BAY -0.3964
|
| 73 |
+
61 C61 -5.7100 17.6930 21.8710 C.3 1 BAY 0.0783
|
| 74 |
+
62 C62 -5.1820 18.5260 23.0970 C.3 1 BAY 0.0044
|
| 75 |
+
63 C63 -3.8250 19.2740 23.1210 C.ar 1 BAY -0.0298
|
| 76 |
+
64 C64 -4.0520 20.6510 23.3410 C.ar 1 BAY -0.0606
|
| 77 |
+
65 C65 -2.9620 21.5240 23.4070 C.ar 1 BAY -0.0707
|
| 78 |
+
66 C66 -1.6460 21.0580 23.2640 C.ar 1 BAY -0.0631
|
| 79 |
+
67 C67 -1.4170 19.6800 23.0430 C.ar 1 BAY -0.0243
|
| 80 |
+
68 C68 -0.0830 19.2500 22.9040 C.ar 1 BAY -0.0569
|
| 81 |
+
69 C69 0.2040 17.8940 22.6890 C.ar 1 BAY -0.0629
|
| 82 |
+
70 C70 -0.8590 16.9870 22.6180 C.ar 1 BAY -0.0625
|
| 83 |
+
71 C71 -2.1800 17.4170 22.7530 C.ar 1 BAY -0.0548
|
| 84 |
+
72 C72 -2.5140 18.7760 22.9650 C.ar 1 BAY -0.0120
|
| 85 |
+
73 C73 -5.1540 18.2180 20.5470 C.3 1 BAY 0.0878
|
| 86 |
+
74 S74 -5.0770 16.8710 19.3000 S.o2 1 BAY -0.0237
|
| 87 |
+
75 O75 -4.0840 15.9110 19.8270 O.2 1 BAY -0.1737
|
| 88 |
+
76 O76 -6.4350 16.3640 19.1460 O.2 1 BAY -0.1737
|
| 89 |
+
77 C77 -4.1960 17.6720 17.8700 C.3 1 BAY 0.0796
|
| 90 |
+
78 C78 -3.6060 16.4140 17.0670 C.3 1 BAY -0.0405
|
| 91 |
+
79 C79 -5.2810 18.0260 16.7970 C.3 1 BAY -0.0405
|
| 92 |
+
80 C80 -3.7420 19.1330 18.2660 C.3 1 BAY -0.0405
|
| 93 |
+
81 H1 -14.9052 12.7141 38.2222 H 1 BAY 0.0251
|
| 94 |
+
82 H2 -14.7273 12.4877 36.4492 H 1 BAY 0.0251
|
| 95 |
+
83 H3 -14.3465 14.0772 37.1944 H 1 BAY 0.0251
|
| 96 |
+
84 H4 -13.5177 10.7935 38.7011 H 1 BAY 0.0251
|
| 97 |
+
85 H5 -11.8383 10.6415 38.0822 H 1 BAY 0.0251
|
| 98 |
+
86 H6 -13.2293 10.4494 36.9619 H 1 BAY 0.0251
|
| 99 |
+
87 H7 -12.8818 12.9297 39.6863 H 1 BAY 0.0251
|
| 100 |
+
88 H8 -12.1767 14.2595 38.7060 H 1 BAY 0.0251
|
| 101 |
+
89 H9 -11.2272 12.7647 39.0068 H 1 BAY 0.0251
|
| 102 |
+
90 H10 -14.0667 12.4439 35.7435 H 1 BAY 0.0530
|
| 103 |
+
91 H11 -13.0135 11.8376 34.4206 H 1 BAY 0.0530
|
| 104 |
+
92 H12 -14.0032 14.6156 34.9743 H 1 BAY 0.0578
|
| 105 |
+
93 H13 -14.7245 14.3199 32.3613 H 1 BAY 0.0466
|
| 106 |
+
94 H14 -15.7583 13.9347 33.7789 H 1 BAY 0.0466
|
| 107 |
+
95 H15 -12.7928 12.1134 32.9717 H 1 BAY 0.0530
|
| 108 |
+
96 H16 -12.4025 9.7016 32.2998 H 1 BAY 0.0595
|
| 109 |
+
97 H17 -14.5391 8.4217 31.7203 H 1 BAY 0.0542
|
| 110 |
+
98 H18 -16.9297 8.3403 31.4772 H 1 BAY 0.0609
|
| 111 |
+
99 H19 -19.3152 9.2170 31.5220 H 1 BAY 0.0616
|
| 112 |
+
100 H20 -19.6189 11.6744 32.2017 H 1 BAY 0.0601
|
| 113 |
+
101 H21 -17.6130 12.9844 32.7537 H 1 BAY 0.0628
|
| 114 |
+
102 H22 -11.3677 13.5335 32.4411 H 1 BAY 0.1883
|
| 115 |
+
103 H23 -11.1366 16.5560 32.2250 H 1 BAY 0.0802
|
| 116 |
+
104 H24 -8.8817 14.5113 33.0300 H 1 BAY 0.0343
|
| 117 |
+
105 H25 -8.4299 16.2495 34.8142 H 1 BAY 0.0234
|
| 118 |
+
106 H26 -10.1865 15.8873 34.9122 H 1 BAY 0.0234
|
| 119 |
+
107 H27 -9.6203 17.3664 34.0647 H 1 BAY 0.0234
|
| 120 |
+
108 H28 -8.0718 16.4237 31.4153 H 1 BAY 0.0234
|
| 121 |
+
109 H29 -7.4908 16.7255 33.0880 H 1 BAY 0.0234
|
| 122 |
+
110 H30 -8.9249 17.6079 32.4624 H 1 BAY 0.0234
|
| 123 |
+
111 H31 -11.6351 16.4689 29.9445 H 1 BAY 0.1857
|
| 124 |
+
112 H32 -9.7084 15.1651 28.0817 H 1 BAY 0.0605
|
| 125 |
+
113 H33 -11.3978 14.3925 26.6668 H 1 BAY 0.0449
|
| 126 |
+
114 H34 -12.3695 15.8809 26.9266 H 1 BAY 0.0449
|
| 127 |
+
115 H35 -11.5778 12.4050 27.9963 H 1 BAY 0.0557
|
| 128 |
+
116 H36 -13.2249 11.0802 29.4065 H 1 BAY 0.0599
|
| 129 |
+
117 H37 -15.1164 12.1411 30.3729 H 1 BAY 0.0559
|
| 130 |
+
118 H38 -15.7387 14.5589 30.1425 H 1 BAY 0.0599
|
| 131 |
+
119 H39 -14.1328 15.9439 28.7315 H 1 BAY 0.0557
|
| 132 |
+
120 H40 -10.7314 16.9779 26.4913 H 1 BAY 0.0645
|
| 133 |
+
121 H41 -12.1905 18.4499 27.5998 H 1 BAY 0.2100
|
| 134 |
+
122 H42 -9.4675 17.9183 29.1095 H 1 BAY 0.0645
|
| 135 |
+
123 H43 -9.6431 20.0197 28.0772 H 1 BAY 0.2100
|
| 136 |
+
124 H44 -8.0077 16.9773 27.6367 H 1 BAY 0.0605
|
| 137 |
+
125 H45 -7.4269 18.9747 28.8765 H 1 BAY 0.0449
|
| 138 |
+
126 H46 -7.2165 19.7405 27.2653 H 1 BAY 0.0449
|
| 139 |
+
127 H47 -5.8655 16.8580 29.4172 H 1 BAY 0.0557
|
| 140 |
+
128 H48 -3.5249 16.0518 29.0518 H 1 BAY 0.0599
|
| 141 |
+
129 H49 -2.1832 16.8693 27.1343 H 1 BAY 0.0559
|
| 142 |
+
130 H50 -3.1523 18.5492 25.5613 H 1 BAY 0.0599
|
| 143 |
+
131 H51 -5.4624 19.3691 25.9446 H 1 BAY 0.0557
|
| 144 |
+
132 H52 -8.8204 18.3146 25.2539 H 1 BAY 0.1857
|
| 145 |
+
133 H53 -8.8092 17.0513 23.7817 H 1 BAY 0.0802
|
| 146 |
+
134 H54 -9.3159 14.3436 23.3638 H 1 BAY 0.0343
|
| 147 |
+
135 H55 -11.6459 15.2279 23.3877 H 1 BAY 0.0234
|
| 148 |
+
136 H56 -11.0061 16.8121 23.9425 H 1 BAY 0.0234
|
| 149 |
+
137 H57 -10.8030 15.3521 24.9691 H 1 BAY 0.0234
|
| 150 |
+
138 H58 -8.5661 15.4154 21.2684 H 1 BAY 0.0234
|
| 151 |
+
139 H59 -9.8107 16.6889 21.5044 H 1 BAY 0.0234
|
| 152 |
+
140 H60 -10.3081 14.9773 21.2812 H 1 BAY 0.0234
|
| 153 |
+
141 H61 -6.3313 15.9414 23.3555 H 1 BAY 0.1883
|
| 154 |
+
142 H62 -5.2922 16.6763 21.9112 H 1 BAY 0.0578
|
| 155 |
+
143 H63 -5.1489 17.8228 23.9422 H 1 BAY 0.0466
|
| 156 |
+
144 H64 -5.9475 19.2926 23.2875 H 1 BAY 0.0466
|
| 157 |
+
145 H65 -5.0619 21.0271 23.4575 H 1 BAY 0.0530
|
| 158 |
+
146 H66 -3.1367 22.5811 23.5718 H 1 BAY 0.0595
|
| 159 |
+
147 H67 -0.8122 21.7483 23.3224 H 1 BAY 0.0542
|
| 160 |
+
148 H68 0.7252 19.9700 22.9634 H 1 BAY 0.0609
|
| 161 |
+
149 H69 1.2281 17.5557 22.5801 H 1 BAY 0.0616
|
| 162 |
+
150 H70 -0.6536 15.9351 22.4558 H 1 BAY 0.0601
|
| 163 |
+
151 H71 -2.9774 16.6851 22.6934 H 1 BAY 0.0628
|
| 164 |
+
152 H72 -4.1420 18.6162 20.7122 H 1 BAY 0.0530
|
| 165 |
+
153 H73 -5.8072 19.0201 20.1730 H 1 BAY 0.0530
|
| 166 |
+
154 H74 -3.0542 16.7687 16.1840 H 1 BAY 0.0251
|
| 167 |
+
155 H75 -4.4328 15.7635 16.7457 H 1 BAY 0.0251
|
| 168 |
+
156 H76 -2.9265 15.8476 17.7208 H 1 BAY 0.0251
|
| 169 |
+
157 H77 -4.7986 18.5036 15.9315 H 1 BAY 0.0251
|
| 170 |
+
158 H78 -6.0171 18.7169 17.2339 H 1 BAY 0.0251
|
| 171 |
+
159 H79 -5.7892 17.1061 16.4721 H 1 BAY 0.0251
|
| 172 |
+
160 H80 -3.2225 19.5987 17.4155 H 1 BAY 0.0251
|
| 173 |
+
161 H81 -3.0618 19.0843 19.1291 H 1 BAY 0.0251
|
| 174 |
+
162 H82 -4.6257 19.7330 18.5289 H 1 BAY 0.0251
|
| 175 |
+
@<TRIPOS>BOND
|
| 176 |
+
1 1 4 1
|
| 177 |
+
2 4 2 1
|
| 178 |
+
3 4 3 1
|
| 179 |
+
4 4 5 1
|
| 180 |
+
5 5 6 2
|
| 181 |
+
6 5 7 2
|
| 182 |
+
7 5 8 1
|
| 183 |
+
8 8 9 1
|
| 184 |
+
9 9 10 1
|
| 185 |
+
10 9 21 1
|
| 186 |
+
11 10 11 1
|
| 187 |
+
12 11 12 ar
|
| 188 |
+
13 11 20 ar
|
| 189 |
+
14 12 13 ar
|
| 190 |
+
15 13 14 ar
|
| 191 |
+
16 14 15 ar
|
| 192 |
+
17 15 16 ar
|
| 193 |
+
18 15 20 ar
|
| 194 |
+
19 16 17 ar
|
| 195 |
+
20 17 18 ar
|
| 196 |
+
21 18 19 ar
|
| 197 |
+
22 19 20 ar
|
| 198 |
+
23 21 22 2
|
| 199 |
+
24 21 23 am
|
| 200 |
+
25 23 24 1
|
| 201 |
+
26 24 25 1
|
| 202 |
+
27 24 28 1
|
| 203 |
+
28 25 26 1
|
| 204 |
+
29 25 27 1
|
| 205 |
+
30 28 29 2
|
| 206 |
+
31 28 30 am
|
| 207 |
+
32 30 31 1
|
| 208 |
+
33 31 32 1
|
| 209 |
+
34 31 39 1
|
| 210 |
+
35 32 33 1
|
| 211 |
+
36 33 34 ar
|
| 212 |
+
37 33 38 ar
|
| 213 |
+
38 34 35 ar
|
| 214 |
+
39 35 36 ar
|
| 215 |
+
40 36 37 ar
|
| 216 |
+
41 37 38 ar
|
| 217 |
+
42 39 40 1
|
| 218 |
+
43 39 41 1
|
| 219 |
+
44 41 42 1
|
| 220 |
+
45 41 43 1
|
| 221 |
+
46 43 44 1
|
| 222 |
+
47 43 51 1
|
| 223 |
+
48 44 45 1
|
| 224 |
+
49 45 46 ar
|
| 225 |
+
50 45 50 ar
|
| 226 |
+
51 46 47 ar
|
| 227 |
+
52 47 48 ar
|
| 228 |
+
53 48 49 ar
|
| 229 |
+
54 49 50 ar
|
| 230 |
+
55 51 52 am
|
| 231 |
+
56 52 53 2
|
| 232 |
+
57 52 54 1
|
| 233 |
+
58 54 55 1
|
| 234 |
+
59 54 58 1
|
| 235 |
+
60 55 56 1
|
| 236 |
+
61 55 57 1
|
| 237 |
+
62 58 59 am
|
| 238 |
+
63 59 60 2
|
| 239 |
+
64 59 61 1
|
| 240 |
+
65 61 62 1
|
| 241 |
+
66 61 73 1
|
| 242 |
+
67 62 63 1
|
| 243 |
+
68 63 64 ar
|
| 244 |
+
69 63 72 ar
|
| 245 |
+
70 64 65 ar
|
| 246 |
+
71 65 66 ar
|
| 247 |
+
72 66 67 ar
|
| 248 |
+
73 67 68 ar
|
| 249 |
+
74 67 72 ar
|
| 250 |
+
75 68 69 ar
|
| 251 |
+
76 69 70 ar
|
| 252 |
+
77 70 71 ar
|
| 253 |
+
78 71 72 ar
|
| 254 |
+
79 73 74 1
|
| 255 |
+
80 74 75 2
|
| 256 |
+
81 74 76 2
|
| 257 |
+
82 74 77 1
|
| 258 |
+
83 77 78 1
|
| 259 |
+
84 77 79 1
|
| 260 |
+
85 77 80 1
|
| 261 |
+
86 1 81 1
|
| 262 |
+
87 1 82 1
|
| 263 |
+
88 1 83 1
|
| 264 |
+
89 2 84 1
|
| 265 |
+
90 2 85 1
|
| 266 |
+
91 2 86 1
|
| 267 |
+
92 3 87 1
|
| 268 |
+
93 3 88 1
|
| 269 |
+
94 3 89 1
|
| 270 |
+
95 8 90 1
|
| 271 |
+
96 8 91 1
|
| 272 |
+
97 9 92 1
|
| 273 |
+
98 10 93 1
|
| 274 |
+
99 10 94 1
|
| 275 |
+
100 12 95 1
|
| 276 |
+
101 13 96 1
|
| 277 |
+
102 14 97 1
|
| 278 |
+
103 16 98 1
|
| 279 |
+
104 17 99 1
|
| 280 |
+
105 18 100 1
|
| 281 |
+
106 19 101 1
|
| 282 |
+
107 23 102 1
|
| 283 |
+
108 24 103 1
|
| 284 |
+
109 25 104 1
|
| 285 |
+
110 26 105 1
|
| 286 |
+
111 26 106 1
|
| 287 |
+
112 26 107 1
|
| 288 |
+
113 27 108 1
|
| 289 |
+
114 27 109 1
|
| 290 |
+
115 27 110 1
|
| 291 |
+
116 30 111 1
|
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1 BAY 1
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1vij/1vij_ligand.sdf
ADDED
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@@ -0,0 +1,335 @@
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1vij_ligand
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| 134 |
+
-3.1491 18.5512 25.5566 H 0 0 0 0 0
|
| 135 |
+
-5.4648 19.3732 25.9408 H 0 0 0 0 0
|
| 136 |
+
-8.8274 18.3285 25.2412 H 0 0 0 0 0
|
| 137 |
+
-9.3561 15.7490 23.9104 H 0 0 0 0 0
|
| 138 |
+
-9.2805 14.3572 23.3396 H 0 0 0 0 0
|
| 139 |
+
-10.8020 15.3551 24.9595 H 0 0 0 0 0
|
| 140 |
+
-11.0033 16.8024 23.9418 H 0 0 0 0 0
|
| 141 |
+
-11.6376 15.2320 23.3919 H 0 0 0 0 0
|
| 142 |
+
-9.6227 16.7088 21.5038 H 0 0 0 0 0
|
| 143 |
+
-8.6429 15.2434 21.2518 H 0 0 0 0 0
|
| 144 |
+
-10.4189 15.1275 21.3121 H 0 0 0 0 0
|
| 145 |
+
-6.3146 15.9307 23.3579 H 0 0 0 0 0
|
| 146 |
+
-5.4130 16.6982 21.5390 H 0 0 0 0 0
|
| 147 |
+
-5.0482 17.7634 23.8642 H 0 0 0 0 0
|
| 148 |
+
-5.9045 19.3395 23.1622 H 0 0 0 0 0
|
| 149 |
+
-5.0675 21.0292 23.4582 H 0 0 0 0 0
|
| 150 |
+
-3.1377 22.5869 23.5727 H 0 0 0 0 0
|
| 151 |
+
-0.8076 21.7521 23.3228 H 0 0 0 0 0
|
| 152 |
+
0.7297 19.9740 22.9638 H 0 0 0 0 0
|
| 153 |
+
1.2338 17.5539 22.5795 H 0 0 0 0 0
|
| 154 |
+
-0.6525 15.9292 22.4549 H 0 0 0 0 0
|
| 155 |
+
-2.9818 16.6811 22.6931 H 0 0 0 0 0
|
| 156 |
+
-4.1481 18.6033 20.7139 H 0 0 0 0 0
|
| 157 |
+
-5.8092 19.0062 20.1761 H 0 0 0 0 0
|
| 158 |
+
-2.9330 15.8536 17.7159 H 0 0 0 0 0
|
| 159 |
+
-4.4262 15.7703 16.7493 H 0 0 0 0 0
|
| 160 |
+
-3.0595 16.7667 16.1924 H 0 0 0 0 0
|
| 161 |
+
-5.7838 17.1138 16.4759 H 0 0 0 0 0
|
| 162 |
+
-6.0097 18.7105 17.2311 H 0 0 0 0 0
|
| 163 |
+
-4.8018 18.4992 15.9399 H 0 0 0 0 0
|
| 164 |
+
-4.6185 19.7264 18.5263 H 0 0 0 0 0
|
| 165 |
+
-3.0681 19.0834 19.1213 H 0 0 0 0 0
|
| 166 |
+
-3.2274 19.5933 17.4226 H 0 0 0 0 0
|
| 167 |
+
1 4 1 0 0 0
|
| 168 |
+
4 2 1 0 0 0
|
| 169 |
+
4 3 1 0 0 0
|
| 170 |
+
4 5 1 0 0 0
|
| 171 |
+
5 6 2 0 0 0
|
| 172 |
+
5 7 2 0 0 0
|
| 173 |
+
5 8 1 0 0 0
|
| 174 |
+
8 9 1 0 0 0
|
| 175 |
+
9 10 1 0 0 0
|
| 176 |
+
9 21 1 0 0 0
|
| 177 |
+
10 11 1 0 0 0
|
| 178 |
+
11 12 4 0 0 0
|
| 179 |
+
11 20 4 0 0 0
|
| 180 |
+
12 13 4 0 0 0
|
| 181 |
+
13 14 4 0 0 0
|
| 182 |
+
14 15 4 0 0 0
|
| 183 |
+
15 16 4 0 0 0
|
| 184 |
+
15 20 4 0 0 0
|
| 185 |
+
16 17 4 0 0 0
|
| 186 |
+
17 18 4 0 0 0
|
| 187 |
+
18 19 4 0 0 0
|
| 188 |
+
19 20 4 0 0 0
|
| 189 |
+
21 22 2 0 0 0
|
| 190 |
+
21 23 1 0 0 0
|
| 191 |
+
23 24 1 0 0 0
|
| 192 |
+
24 25 1 0 0 0
|
| 193 |
+
24 28 1 0 0 0
|
| 194 |
+
25 26 1 0 0 0
|
| 195 |
+
25 27 1 0 0 0
|
| 196 |
+
28 29 2 0 0 0
|
| 197 |
+
28 30 1 0 0 0
|
| 198 |
+
30 31 1 0 0 0
|
| 199 |
+
31 32 1 0 0 0
|
| 200 |
+
31 39 1 0 0 0
|
| 201 |
+
32 33 1 0 0 0
|
| 202 |
+
33 34 4 0 0 0
|
| 203 |
+
33 38 4 0 0 0
|
| 204 |
+
34 35 4 0 0 0
|
| 205 |
+
35 36 4 0 0 0
|
| 206 |
+
36 37 4 0 0 0
|
| 207 |
+
37 38 4 0 0 0
|
| 208 |
+
39 40 1 0 0 0
|
| 209 |
+
39 41 1 0 0 0
|
| 210 |
+
41 42 1 0 0 0
|
| 211 |
+
41 43 1 0 0 0
|
| 212 |
+
43 44 1 0 0 0
|
| 213 |
+
43 51 1 0 0 0
|
| 214 |
+
44 45 1 0 0 0
|
| 215 |
+
45 46 4 0 0 0
|
| 216 |
+
45 50 4 0 0 0
|
| 217 |
+
46 47 4 0 0 0
|
| 218 |
+
47 48 4 0 0 0
|
| 219 |
+
48 49 4 0 0 0
|
| 220 |
+
49 50 4 0 0 0
|
| 221 |
+
51 52 1 0 0 0
|
| 222 |
+
52 53 2 0 0 0
|
| 223 |
+
52 54 1 0 0 0
|
| 224 |
+
54 55 1 0 0 0
|
| 225 |
+
54 58 1 0 0 0
|
| 226 |
+
55 56 1 0 0 0
|
| 227 |
+
55 57 1 0 0 0
|
| 228 |
+
58 59 1 0 0 0
|
| 229 |
+
59 60 2 0 0 0
|
| 230 |
+
59 61 1 0 0 0
|
| 231 |
+
61 62 1 0 0 0
|
| 232 |
+
61 73 1 0 0 0
|
| 233 |
+
62 63 1 0 0 0
|
| 234 |
+
63 64 4 0 0 0
|
| 235 |
+
63 72 4 0 0 0
|
| 236 |
+
64 65 4 0 0 0
|
| 237 |
+
65 66 4 0 0 0
|
| 238 |
+
66 67 4 0 0 0
|
| 239 |
+
67 68 4 0 0 0
|
| 240 |
+
67 72 4 0 0 0
|
| 241 |
+
68 69 4 0 0 0
|
| 242 |
+
69 70 4 0 0 0
|
| 243 |
+
70 71 4 0 0 0
|
| 244 |
+
71 72 4 0 0 0
|
| 245 |
+
73 74 1 0 0 0
|
| 246 |
+
74 75 2 0 0 0
|
| 247 |
+
74 76 2 0 0 0
|
| 248 |
+
74 77 1 0 0 0
|
| 249 |
+
77 78 1 0 0 0
|
| 250 |
+
77 79 1 0 0 0
|
| 251 |
+
77 80 1 0 0 0
|
| 252 |
+
1 81 1 0 0 0
|
| 253 |
+
1 82 1 0 0 0
|
| 254 |
+
1 83 1 0 0 0
|
| 255 |
+
2 84 1 0 0 0
|
| 256 |
+
2 85 1 0 0 0
|
| 257 |
+
2 86 1 0 0 0
|
| 258 |
+
3 87 1 0 0 0
|
| 259 |
+
3 88 1 0 0 0
|
| 260 |
+
3 89 1 0 0 0
|
| 261 |
+
8 90 1 0 0 0
|
| 262 |
+
8 91 1 0 0 0
|
| 263 |
+
9 92 1 0 0 0
|
| 264 |
+
10 93 1 0 0 0
|
| 265 |
+
10 94 1 0 0 0
|
| 266 |
+
12 95 1 0 0 0
|
| 267 |
+
13 96 1 0 0 0
|
| 268 |
+
14 97 1 0 0 0
|
| 269 |
+
16 98 1 0 0 0
|
| 270 |
+
17 99 1 0 0 0
|
| 271 |
+
18100 1 0 0 0
|
| 272 |
+
19101 1 0 0 0
|
| 273 |
+
23102 1 0 0 0
|
| 274 |
+
24103 1 0 0 0
|
| 275 |
+
25104 1 0 0 0
|
| 276 |
+
26105 1 0 0 0
|
| 277 |
+
26106 1 0 0 0
|
| 278 |
+
26107 1 0 0 0
|
| 279 |
+
27108 1 0 0 0
|
| 280 |
+
27109 1 0 0 0
|
| 281 |
+
27110 1 0 0 0
|
| 282 |
+
30111 1 0 0 0
|
| 283 |
+
31112 1 0 0 0
|
| 284 |
+
32113 1 0 0 0
|
| 285 |
+
32114 1 0 0 0
|
| 286 |
+
34115 1 0 0 0
|
| 287 |
+
35116 1 0 0 0
|
| 288 |
+
36117 1 0 0 0
|
| 289 |
+
37118 1 0 0 0
|
| 290 |
+
38119 1 0 0 0
|
| 291 |
+
39120 1 0 0 0
|
| 292 |
+
40121 1 0 0 0
|
| 293 |
+
41122 1 0 0 0
|
| 294 |
+
42123 1 0 0 0
|
| 295 |
+
43124 1 0 0 0
|
| 296 |
+
44125 1 0 0 0
|
| 297 |
+
44126 1 0 0 0
|
| 298 |
+
46127 1 0 0 0
|
| 299 |
+
47128 1 0 0 0
|
| 300 |
+
48129 1 0 0 0
|
| 301 |
+
49130 1 0 0 0
|
| 302 |
+
50131 1 0 0 0
|
| 303 |
+
51132 1 0 0 0
|
| 304 |
+
54133 1 0 0 0
|
| 305 |
+
55134 1 0 0 0
|
| 306 |
+
56135 1 0 0 0
|
| 307 |
+
56136 1 0 0 0
|
| 308 |
+
56137 1 0 0 0
|
| 309 |
+
57138 1 0 0 0
|
| 310 |
+
57139 1 0 0 0
|
| 311 |
+
57140 1 0 0 0
|
| 312 |
+
58141 1 0 0 0
|
| 313 |
+
61142 1 0 0 0
|
| 314 |
+
62143 1 0 0 0
|
| 315 |
+
62144 1 0 0 0
|
| 316 |
+
64145 1 0 0 0
|
| 317 |
+
65146 1 0 0 0
|
| 318 |
+
66147 1 0 0 0
|
| 319 |
+
68148 1 0 0 0
|
| 320 |
+
69149 1 0 0 0
|
| 321 |
+
70150 1 0 0 0
|
| 322 |
+
71151 1 0 0 0
|
| 323 |
+
73152 1 0 0 0
|
| 324 |
+
73153 1 0 0 0
|
| 325 |
+
78154 1 0 0 0
|
| 326 |
+
78155 1 0 0 0
|
| 327 |
+
78156 1 0 0 0
|
| 328 |
+
79157 1 0 0 0
|
| 329 |
+
79158 1 0 0 0
|
| 330 |
+
79159 1 0 0 0
|
| 331 |
+
80160 1 0 0 0
|
| 332 |
+
80161 1 0 0 0
|
| 333 |
+
80162 1 0 0 0
|
| 334 |
+
M END
|
| 335 |
+
$$$$
|
1vij/1vij_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1vij/1vij_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yvh/1yvh_ligand.mol2
ADDED
|
@@ -0,0 +1,327 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1yvh_ligand
|
| 7 |
+
155 156 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 66.2890 35.0800 -7.3250 N.4 1 ARG 0.2379
|
| 14 |
+
2 CA 65.9230 36.0960 -6.2940 C.3 1 ARG 0.0651
|
| 15 |
+
3 C 66.4700 35.6450 -4.9320 C.2 1 ARG 0.2267
|
| 16 |
+
4 O 66.6050 34.4490 -4.6800 O.2 1 ARG -0.3907
|
| 17 |
+
5 CB 64.4010 36.2480 -6.2440 C.3 1 ARG 0.0110
|
| 18 |
+
6 CG 63.9190 37.5150 -5.5710 C.3 1 ARG -0.0125
|
| 19 |
+
7 CD 64.2970 38.7610 -6.3700 C.3 1 ARG 0.0629
|
| 20 |
+
8 NE 64.1370 39.9710 -5.5650 N.pl3 1 ARG -0.2723
|
| 21 |
+
9 CZ 64.5500 41.1810 -5.9320 C.cat 1 ARG 0.2882
|
| 22 |
+
10 NH1 65.1510 41.3600 -7.1040 N.pl3 1 ARG -0.2849
|
| 23 |
+
11 NH2 64.3710 42.2120 -5.1190 N.pl3 1 ARG -0.2849
|
| 24 |
+
12 N 66.7860 36.5960 -4.0570 N.am 1 ALA -0.2613
|
| 25 |
+
13 CA 67.3480 36.2540 -2.7510 C.3 1 ALA 0.1283
|
| 26 |
+
14 C 66.3650 35.7470 -1.7010 C.2 1 ALA 0.2036
|
| 27 |
+
15 O 65.2170 36.1900 -1.6200 O.2 1 ALA -0.3944
|
| 28 |
+
16 CB 68.1170 37.4470 -2.1870 C.3 1 ALA -0.0244
|
| 29 |
+
17 N 66.8380 34.8070 -0.8910 N.am 1 VAL -0.2635
|
| 30 |
+
18 CA 66.0370 34.2570 0.1940 C.3 1 VAL 0.1332
|
| 31 |
+
19 C 66.5710 34.9250 1.4530 C.2 1 VAL 0.2042
|
| 32 |
+
20 O 67.7800 34.9550 1.6760 O.2 1 VAL -0.3944
|
| 33 |
+
21 CB 66.2110 32.7270 0.3100 C.3 1 VAL -0.0063
|
| 34 |
+
22 CG1 65.5940 32.2280 1.6150 C.3 1 VAL -0.0584
|
| 35 |
+
23 CG2 65.5430 32.0450 -0.8770 C.3 1 VAL -0.0584
|
| 36 |
+
24 N 65.6770 35.4620 2.2720 N.am 1 GLU -0.2636
|
| 37 |
+
25 CA 66.1070 36.1390 3.4840 C.3 1 GLU 0.1325
|
| 38 |
+
26 C 66.9350 35.2350 4.3860 C.2 1 GLU 0.2041
|
| 39 |
+
27 O 66.7080 34.0280 4.4620 O.2 1 GLU -0.3944
|
| 40 |
+
28 CB 64.8960 36.6940 4.2330 C.3 1 GLU -0.0008
|
| 41 |
+
29 CG 64.1300 37.7480 3.4310 C.3 1 GLU 0.0044
|
| 42 |
+
30 CD 65.0250 38.8880 2.9430 C.2 1 GLU 0.0350
|
| 43 |
+
31 OE1 65.5260 39.6620 3.7910 O.co2 1 GLU -0.5690
|
| 44 |
+
32 OE2 65.2320 39.0050 1.7110 O.co2 1 GLU -0.5690
|
| 45 |
+
33 N 67.9100 35.8270 5.0610 N.am 1 ASN -0.2616
|
| 46 |
+
34 CA 68.7690 35.0670 5.9510 C.3 1 ASN 0.1476
|
| 47 |
+
35 C 68.0090 34.6240 7.1970 C.2 1 ASN 0.2063
|
| 48 |
+
36 O 67.0900 35.3070 7.6590 O.2 1 ASN -0.3942
|
| 49 |
+
37 CB 69.9940 35.9030 6.3290 C.3 1 ASN 0.0773
|
| 50 |
+
38 CG 70.8790 36.2000 5.1310 C.2 1 ASN 0.1780
|
| 51 |
+
39 OD1 71.2480 35.2900 4.3850 O.2 1 ASN -0.3970
|
| 52 |
+
40 ND2 71.2260 37.4720 4.9400 N.am 1 ASN -0.3007
|
| 53 |
+
41 N 68.4030 33.4740 7.7350 N.am 1 GLN -0.2634
|
| 54 |
+
42 CA 67.7590 32.9120 8.9110 C.3 1 GLN 0.1330
|
| 55 |
+
43 C 68.2350 33.5190 10.2230 C.2 1 GLN 0.2042
|
| 56 |
+
44 O 69.2840 33.1570 10.7620 O.2 1 GLN -0.3944
|
| 57 |
+
45 CB 67.9550 31.3910 8.9230 C.3 1 GLN 0.0045
|
| 58 |
+
46 CG 67.5110 30.7380 7.6140 C.3 1 GLN 0.0412
|
| 59 |
+
47 CD 67.6710 29.2300 7.5950 C.2 1 GLN 0.1737
|
| 60 |
+
48 OE1 68.6100 28.6860 8.1630 O.2 1 GLN -0.3973
|
| 61 |
+
49 NE2 66.7600 28.5510 6.9140 N.am 1 GLN -0.3009
|
| 62 |
+
50 N 67.4530 34.4600 10.7290 N.am 1 PTR -0.2607
|
| 63 |
+
51 CA 67.7600 35.0920 11.9920 C.3 1 PTR 0.1468
|
| 64 |
+
52 C 66.9500 34.3110 13.0160 C.2 1 PTR 0.2075
|
| 65 |
+
53 O 66.0170 33.5960 12.6520 O.2 1 PTR -0.3941
|
| 66 |
+
54 CB 67.3470 36.5610 11.9640 C.3 1 PTR 0.0400
|
| 67 |
+
55 CG 68.3140 37.4270 11.1830 C.ar 1 PTR -0.0004
|
| 68 |
+
56 CD1 69.5950 37.6880 11.6730 C.ar 1 PTR -0.0239
|
| 69 |
+
57 CD2 67.9690 37.9460 9.9340 C.ar 1 PTR -0.0239
|
| 70 |
+
58 CE1 70.5130 38.4410 10.9410 C.ar 1 PTR 0.0115
|
| 71 |
+
59 CE2 68.8810 38.7010 9.1890 C.ar 1 PTR 0.0115
|
| 72 |
+
60 CZ 70.1540 38.9420 9.7000 C.ar 1 PTR 0.1728
|
| 73 |
+
61 OH 71.0800 39.6630 8.9740 O.3 1 PTR -0.2040
|
| 74 |
+
62 P 70.8700 40.4860 7.5600 P.3 1 PTR 0.1348
|
| 75 |
+
63 O1P 70.3660 39.4910 6.5930 O.co2 1 PTR -0.6653
|
| 76 |
+
64 O2P 72.2530 40.9760 7.2560 O.co2 1 PTR -0.6653
|
| 77 |
+
65 O3P 69.9210 41.5410 7.9470 O.co2 1 PTR -0.6653
|
| 78 |
+
66 N 67.3020 34.4330 14.2870 N.am 1 SER -0.2613
|
| 79 |
+
67 CA 66.5820 33.7070 15.3220 C.3 1 SER 0.1539
|
| 80 |
+
68 C 66.2260 34.6260 16.4680 C.2 1 SER 0.2064
|
| 81 |
+
69 O 66.6200 35.7870 16.4870 O.2 1 SER -0.3943
|
| 82 |
+
70 CB 67.4350 32.5480 15.8430 C.3 1 SER 0.0843
|
| 83 |
+
71 OG 67.6510 31.5830 14.8290 O.3 1 SER -0.3903
|
| 84 |
+
72 N 65.4740 34.1030 17.4250 N.am 1 PHE -0.2606
|
| 85 |
+
73 CA 65.1000 34.8880 18.5900 C.3 1 PHE 0.1515
|
| 86 |
+
74 C 64.4280 34.0140 19.6450 C.2 1 PHE 0.2591
|
| 87 |
+
75 O 63.2830 34.3550 20.0260 O.2 1 PHE -0.3678
|
| 88 |
+
76 CB 64.1630 36.0220 18.1840 C.3 1 PHE 0.0228
|
| 89 |
+
77 CG 64.4230 37.3030 18.9190 C.ar 1 PHE -0.0384
|
| 90 |
+
78 CD1 65.4290 38.1630 18.4980 C.ar 1 PHE -0.0601
|
| 91 |
+
79 CD2 63.6730 37.6440 20.0390 C.ar 1 PHE -0.0601
|
| 92 |
+
80 CE1 65.6880 39.3450 19.1790 C.ar 1 PHE -0.0686
|
| 93 |
+
81 CE2 63.9240 38.8270 20.7310 C.ar 1 PHE -0.0686
|
| 94 |
+
82 CZ 64.9340 39.6800 20.2980 C.ar 1 PHE -0.0687
|
| 95 |
+
83 O1 65.0310 32.9365 20.1393 O.3 1 PHE -0.2908
|
| 96 |
+
84 H1 65.9332 35.3691 -8.2227 H 1 ARG 0.2015
|
| 97 |
+
85 H2 65.8885 34.1891 -7.0759 H 1 ARG 0.2015
|
| 98 |
+
86 H3 67.2923 34.9959 -7.3725 H 1 ARG 0.2015
|
| 99 |
+
87 H4 66.3717 37.0644 -6.5601 H 1 ARG 0.1098
|
| 100 |
+
88 H5 63.9877 35.3889 -5.6953 H 1 ARG 0.0347
|
| 101 |
+
89 H6 64.0208 36.2412 -7.2762 H 1 ARG 0.0347
|
| 102 |
+
90 H7 64.3729 37.5819 -4.5712 H 1 ARG 0.0302
|
| 103 |
+
91 H8 62.8241 37.4726 -5.4746 H 1 ARG 0.0302
|
| 104 |
+
92 H9 63.6483 38.8304 -7.2557 H 1 ARG 0.0689
|
| 105 |
+
93 H10 65.3463 38.6783 -6.6896 H 1 ARG 0.0689
|
| 106 |
+
94 H11 63.6723 39.8802 -4.6503 H 1 ARG 0.2642
|
| 107 |
+
95 H12 65.4683 42.2997 -7.3819 H 1 ARG 0.2615
|
| 108 |
+
96 H13 65.2994 40.5590 -7.7343 H 1 ARG 0.2615
|
| 109 |
+
97 H14 63.9056 42.0765 -4.2102 H 1 ARG 0.2615
|
| 110 |
+
98 H15 64.6972 43.1489 -5.3959 H 1 ARG 0.2615
|
| 111 |
+
99 H16 66.6375 37.5558 -4.2951 H 1 ALA 0.1884
|
| 112 |
+
100 H17 68.0677 35.4406 -2.9252 H 1 ALA 0.0797
|
| 113 |
+
101 H18 68.5363 37.1819 -1.2052 H 1 ALA 0.0277
|
| 114 |
+
102 H19 67.4354 38.3031 -2.0755 H 1 ALA 0.0277
|
| 115 |
+
103 H20 68.9332 37.7151 -2.8740 H 1 ALA 0.0277
|
| 116 |
+
104 H21 67.7685 34.4679 -1.0296 H 1 VAL 0.1883
|
| 117 |
+
105 H22 64.9736 34.4957 0.0450 H 1 VAL 0.0802
|
| 118 |
+
106 H23 67.2842 32.4858 0.3061 H 1 VAL 0.0343
|
| 119 |
+
107 H24 65.7229 31.1380 1.6883 H 1 VAL 0.0234
|
| 120 |
+
108 H25 64.5216 32.4722 1.6305 H 1 VAL 0.0234
|
| 121 |
+
109 H26 66.0931 32.7143 2.4661 H 1 VAL 0.0234
|
| 122 |
+
110 H27 65.9939 32.4107 -1.8113 H 1 VAL 0.0234
|
| 123 |
+
111 H28 64.4673 32.2750 -0.8744 H 1 VAL 0.0234
|
| 124 |
+
112 H29 65.6855 30.9568 -0.8025 H 1 VAL 0.0234
|
| 125 |
+
113 H30 64.7028 35.4009 2.0548 H 1 GLU 0.1883
|
| 126 |
+
114 H31 66.7426 36.9866 3.1880 H 1 GLU 0.0801
|
| 127 |
+
115 H32 65.2432 37.1512 5.1713 H 1 GLU 0.0330
|
| 128 |
+
116 H33 64.2132 35.8623 4.4611 H 1 GLU 0.0330
|
| 129 |
+
117 H34 63.3402 38.1702 4.0698 H 1 GLU 0.0433
|
| 130 |
+
118 H35 63.6733 37.2610 2.5568 H 1 GLU 0.0433
|
| 131 |
+
119 H36 68.0559 36.8107 4.9558 H 1 ASN 0.1885
|
| 132 |
+
120 H37 69.1119 34.1673 5.4191 H 1 ASN 0.0826
|
| 133 |
+
121 H38 70.5830 35.3505 7.0759 H 1 ASN 0.0551
|
| 134 |
+
122 H39 69.6531 36.8550 6.7620 H 1 ASN 0.0551
|
| 135 |
+
123 H40 71.8077 37.7207 4.1655 H 1 ASN 0.1814
|
| 136 |
+
124 H41 70.9048 38.1781 5.5711 H 1 ASN 0.1814
|
| 137 |
+
125 H42 69.1660 32.9802 7.3179 H 1 GLN 0.1883
|
| 138 |
+
126 H43 66.6817 33.1181 8.8276 H 1 GLN 0.0801
|
| 139 |
+
127 H44 67.3657 30.9650 9.7484 H 1 GLN 0.0337
|
| 140 |
+
128 H45 69.0212 31.1730 9.0830 H 1 GLN 0.0337
|
| 141 |
+
129 H46 68.1116 31.1604 6.7949 H 1 GLN 0.0504
|
| 142 |
+
130 H47 66.4495 30.9758 7.4508 H 1 GLN 0.0504
|
| 143 |
+
131 H48 66.8129 27.5536 6.8652 H 1 GLN 0.1814
|
| 144 |
+
132 H49 66.0194 29.0358 6.4487 H 1 GLN 0.1814
|
| 145 |
+
133 H50 66.6340 34.7389 10.2275 H 1 PTR 0.1886
|
| 146 |
+
134 H51 68.8351 35.0189 12.2130 H 1 PTR 0.0840
|
| 147 |
+
135 H52 67.2988 36.9325 12.9982 H 1 PTR 0.0584
|
| 148 |
+
136 H53 66.3526 36.6379 11.5000 H 1 PTR 0.0584
|
| 149 |
+
137 H54 69.8822 37.2973 12.6425 H 1 PTR 0.0703
|
| 150 |
+
138 H55 66.9783 37.7610 9.5349 H 1 PTR 0.0703
|
| 151 |
+
139 H56 71.5020 38.6332 11.3409 H 1 PTR 0.0736
|
| 152 |
+
140 H57 68.5986 39.0961 8.2199 H 1 PTR 0.0736
|
| 153 |
+
141 H58 68.0666 35.0272 14.5365 H 1 SER 0.1884
|
| 154 |
+
142 H59 65.6550 33.3023 14.8897 H 1 SER 0.0823
|
| 155 |
+
143 H60 66.9174 32.0718 16.6888 H 1 SER 0.0606
|
| 156 |
+
144 H61 68.4061 32.9390 16.1806 H 1 SER 0.0606
|
| 157 |
+
145 H62 68.1010 31.9891 14.0976 H 1 SER 0.2097
|
| 158 |
+
146 H63 65.1599 33.1570 17.3451 H 1 PHE 0.1886
|
| 159 |
+
147 H64 66.0121 35.3227 19.0249 H 1 PHE 0.0840
|
| 160 |
+
148 H65 63.1282 35.7083 18.3860 H 1 PHE 0.0475
|
| 161 |
+
149 H66 64.2864 36.2072 17.1068 H 1 PHE 0.0475
|
| 162 |
+
150 H67 66.0201 37.9080 17.6258 H 1 PHE 0.0557
|
| 163 |
+
151 H68 62.8842 36.9821 20.3776 H 1 PHE 0.0557
|
| 164 |
+
152 H69 66.4771 40.0057 18.8386 H 1 PHE 0.0599
|
| 165 |
+
153 H70 63.3341 39.0819 21.6040 H 1 PHE 0.0599
|
| 166 |
+
154 H71 65.1324 40.6027 20.8312 H 1 PHE 0.0559
|
| 167 |
+
155 H72 64.5030 32.1680 19.9572 H 1 PHE 0.2540
|
| 168 |
+
@<TRIPOS>BOND
|
| 169 |
+
1 2 1 1
|
| 170 |
+
2 2 5 1
|
| 171 |
+
3 3 2 1
|
| 172 |
+
4 3 4 2
|
| 173 |
+
5 5 6 1
|
| 174 |
+
6 6 7 1
|
| 175 |
+
7 7 8 1
|
| 176 |
+
8 8 9 ar
|
| 177 |
+
9 9 11 ar
|
| 178 |
+
10 9 10 ar
|
| 179 |
+
11 13 12 1
|
| 180 |
+
12 13 16 1
|
| 181 |
+
13 14 13 1
|
| 182 |
+
14 14 15 2
|
| 183 |
+
15 12 3 am
|
| 184 |
+
16 18 17 1
|
| 185 |
+
17 18 21 1
|
| 186 |
+
18 19 18 1
|
| 187 |
+
19 19 20 2
|
| 188 |
+
20 21 23 1
|
| 189 |
+
21 21 22 1
|
| 190 |
+
22 17 14 am
|
| 191 |
+
23 25 24 1
|
| 192 |
+
24 25 28 1
|
| 193 |
+
25 26 25 1
|
| 194 |
+
26 26 27 2
|
| 195 |
+
27 28 29 1
|
| 196 |
+
28 29 30 1
|
| 197 |
+
29 30 32 ar
|
| 198 |
+
30 30 31 ar
|
| 199 |
+
31 24 19 am
|
| 200 |
+
32 34 33 1
|
| 201 |
+
33 34 37 1
|
| 202 |
+
34 35 34 1
|
| 203 |
+
35 35 36 2
|
| 204 |
+
36 37 38 1
|
| 205 |
+
37 38 40 am
|
| 206 |
+
38 38 39 2
|
| 207 |
+
39 33 26 am
|
| 208 |
+
40 42 41 1
|
| 209 |
+
41 42 45 1
|
| 210 |
+
42 43 42 1
|
| 211 |
+
43 43 44 2
|
| 212 |
+
44 45 46 1
|
| 213 |
+
45 46 47 1
|
| 214 |
+
46 47 49 am
|
| 215 |
+
47 47 48 2
|
| 216 |
+
48 41 35 am
|
| 217 |
+
49 66 67 1
|
| 218 |
+
50 67 70 1
|
| 219 |
+
51 67 68 1
|
| 220 |
+
52 68 69 2
|
| 221 |
+
53 70 71 1
|
| 222 |
+
54 72 73 1
|
| 223 |
+
55 73 76 1
|
| 224 |
+
56 73 74 1
|
| 225 |
+
57 74 75 2
|
| 226 |
+
58 76 77 1
|
| 227 |
+
59 77 78 ar
|
| 228 |
+
60 77 79 ar
|
| 229 |
+
61 79 81 ar
|
| 230 |
+
62 81 82 ar
|
| 231 |
+
63 80 82 ar
|
| 232 |
+
64 78 80 ar
|
| 233 |
+
65 68 72 am
|
| 234 |
+
66 51 50 1
|
| 235 |
+
67 52 51 1
|
| 236 |
+
68 51 54 1
|
| 237 |
+
69 52 53 2
|
| 238 |
+
70 54 55 1
|
| 239 |
+
71 55 56 ar
|
| 240 |
+
72 55 57 ar
|
| 241 |
+
73 56 58 ar
|
| 242 |
+
74 57 59 ar
|
| 243 |
+
75 58 60 ar
|
| 244 |
+
76 59 60 ar
|
| 245 |
+
77 60 61 1
|
| 246 |
+
78 61 62 1
|
| 247 |
+
79 62 63 ar
|
| 248 |
+
80 62 64 ar
|
| 249 |
+
81 62 65 ar
|
| 250 |
+
82 50 43 am
|
| 251 |
+
83 52 66 am
|
| 252 |
+
84 74 83 1
|
| 253 |
+
85 1 84 1
|
| 254 |
+
86 1 85 1
|
| 255 |
+
87 1 86 1
|
| 256 |
+
88 2 87 1
|
| 257 |
+
89 5 88 1
|
| 258 |
+
90 5 89 1
|
| 259 |
+
91 6 90 1
|
| 260 |
+
92 6 91 1
|
| 261 |
+
93 7 92 1
|
| 262 |
+
94 7 93 1
|
| 263 |
+
95 8 94 1
|
| 264 |
+
96 10 95 1
|
| 265 |
+
97 10 96 1
|
| 266 |
+
98 11 97 1
|
| 267 |
+
99 11 98 1
|
| 268 |
+
100 12 99 1
|
| 269 |
+
101 13 100 1
|
| 270 |
+
102 16 101 1
|
| 271 |
+
103 16 102 1
|
| 272 |
+
104 16 103 1
|
| 273 |
+
105 17 104 1
|
| 274 |
+
106 18 105 1
|
| 275 |
+
107 21 106 1
|
| 276 |
+
108 22 107 1
|
| 277 |
+
109 22 108 1
|
| 278 |
+
110 22 109 1
|
| 279 |
+
111 23 110 1
|
| 280 |
+
112 23 111 1
|
| 281 |
+
113 23 112 1
|
| 282 |
+
114 24 113 1
|
| 283 |
+
115 25 114 1
|
| 284 |
+
116 28 115 1
|
| 285 |
+
117 28 116 1
|
| 286 |
+
118 29 117 1
|
| 287 |
+
119 29 118 1
|
| 288 |
+
120 33 119 1
|
| 289 |
+
121 34 120 1
|
| 290 |
+
122 37 121 1
|
| 291 |
+
123 37 122 1
|
| 292 |
+
124 40 123 1
|
| 293 |
+
125 40 124 1
|
| 294 |
+
126 41 125 1
|
| 295 |
+
127 42 126 1
|
| 296 |
+
128 45 127 1
|
| 297 |
+
129 45 128 1
|
| 298 |
+
130 46 129 1
|
| 299 |
+
131 46 130 1
|
| 300 |
+
132 49 131 1
|
| 301 |
+
133 49 132 1
|
| 302 |
+
134 50 133 1
|
| 303 |
+
135 51 134 1
|
| 304 |
+
136 54 135 1
|
| 305 |
+
137 54 136 1
|
| 306 |
+
138 56 137 1
|
| 307 |
+
139 57 138 1
|
| 308 |
+
140 58 139 1
|
| 309 |
+
141 59 140 1
|
| 310 |
+
142 66 141 1
|
| 311 |
+
143 67 142 1
|
| 312 |
+
144 70 143 1
|
| 313 |
+
145 70 144 1
|
| 314 |
+
146 71 145 1
|
| 315 |
+
147 72 146 1
|
| 316 |
+
148 73 147 1
|
| 317 |
+
149 76 148 1
|
| 318 |
+
150 76 149 1
|
| 319 |
+
151 78 150 1
|
| 320 |
+
152 79 151 1
|
| 321 |
+
153 80 152 1
|
| 322 |
+
154 81 153 1
|
| 323 |
+
155 82 154 1
|
| 324 |
+
156 83 155 1
|
| 325 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 326 |
+
1 ARG 1
|
| 327 |
+
|
1yvh/1yvh_ligand.sdf
ADDED
|
@@ -0,0 +1,321 @@
|
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|
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| 194 |
+
34 37 1 0 0 0
|
| 195 |
+
35 34 1 0 0 0
|
| 196 |
+
35 36 2 0 0 0
|
| 197 |
+
37 38 1 0 0 0
|
| 198 |
+
38 40 1 0 0 0
|
| 199 |
+
38 39 2 0 0 0
|
| 200 |
+
33 26 1 0 0 0
|
| 201 |
+
42 41 1 0 0 0
|
| 202 |
+
42 45 1 0 0 0
|
| 203 |
+
43 42 1 0 0 0
|
| 204 |
+
43 44 2 0 0 0
|
| 205 |
+
45 46 1 0 0 0
|
| 206 |
+
46 47 1 0 0 0
|
| 207 |
+
47 49 1 0 0 0
|
| 208 |
+
47 48 2 0 0 0
|
| 209 |
+
41 35 1 0 0 0
|
| 210 |
+
66 67 1 0 0 0
|
| 211 |
+
67 70 1 0 0 0
|
| 212 |
+
67 68 1 0 0 0
|
| 213 |
+
68 69 2 0 0 0
|
| 214 |
+
70 71 1 0 0 0
|
| 215 |
+
72 73 1 0 0 0
|
| 216 |
+
73 76 1 0 0 0
|
| 217 |
+
73 74 1 0 0 0
|
| 218 |
+
74 75 2 0 0 0
|
| 219 |
+
76 77 1 0 0 0
|
| 220 |
+
77 78 4 0 0 0
|
| 221 |
+
77 79 4 0 0 0
|
| 222 |
+
79 81 4 0 0 0
|
| 223 |
+
81 82 4 0 0 0
|
| 224 |
+
80 82 4 0 0 0
|
| 225 |
+
78 80 4 0 0 0
|
| 226 |
+
68 72 1 0 0 0
|
| 227 |
+
51 50 1 0 0 0
|
| 228 |
+
52 51 1 0 0 0
|
| 229 |
+
51 54 1 0 0 0
|
| 230 |
+
52 53 2 0 0 0
|
| 231 |
+
54 55 1 0 0 0
|
| 232 |
+
55 56 4 0 0 0
|
| 233 |
+
55 57 4 0 0 0
|
| 234 |
+
56 58 4 0 0 0
|
| 235 |
+
57 59 4 0 0 0
|
| 236 |
+
58 60 4 0 0 0
|
| 237 |
+
59 60 4 0 0 0
|
| 238 |
+
60 61 1 0 0 0
|
| 239 |
+
61 62 1 0 0 0
|
| 240 |
+
62 63 1 0 0 0
|
| 241 |
+
62 64 1 0 0 0
|
| 242 |
+
62 65 2 0 0 0
|
| 243 |
+
50 43 1 0 0 0
|
| 244 |
+
52 66 1 0 0 0
|
| 245 |
+
74 83 1 0 0 0
|
| 246 |
+
1 84 1 0 0 0
|
| 247 |
+
1 85 1 0 0 0
|
| 248 |
+
1 86 1 0 0 0
|
| 249 |
+
2 87 1 0 0 0
|
| 250 |
+
5 88 1 0 0 0
|
| 251 |
+
5 89 1 0 0 0
|
| 252 |
+
6 90 1 0 0 0
|
| 253 |
+
6 91 1 0 0 0
|
| 254 |
+
7 92 1 0 0 0
|
| 255 |
+
7 93 1 0 0 0
|
| 256 |
+
8 94 1 0 0 0
|
| 257 |
+
10 95 1 0 0 0
|
| 258 |
+
10 96 1 0 0 0
|
| 259 |
+
11 97 1 0 0 0
|
| 260 |
+
12 98 1 0 0 0
|
| 261 |
+
13 99 1 0 0 0
|
| 262 |
+
16100 1 0 0 0
|
| 263 |
+
16101 1 0 0 0
|
| 264 |
+
16102 1 0 0 0
|
| 265 |
+
17103 1 0 0 0
|
| 266 |
+
18104 1 0 0 0
|
| 267 |
+
21105 1 0 0 0
|
| 268 |
+
22106 1 0 0 0
|
| 269 |
+
22107 1 0 0 0
|
| 270 |
+
22108 1 0 0 0
|
| 271 |
+
23109 1 0 0 0
|
| 272 |
+
23110 1 0 0 0
|
| 273 |
+
23111 1 0 0 0
|
| 274 |
+
24112 1 0 0 0
|
| 275 |
+
25113 1 0 0 0
|
| 276 |
+
28114 1 0 0 0
|
| 277 |
+
28115 1 0 0 0
|
| 278 |
+
29116 1 0 0 0
|
| 279 |
+
29117 1 0 0 0
|
| 280 |
+
32118 1 0 0 0
|
| 281 |
+
33119 1 0 0 0
|
| 282 |
+
34120 1 0 0 0
|
| 283 |
+
37121 1 0 0 0
|
| 284 |
+
37122 1 0 0 0
|
| 285 |
+
40123 1 0 0 0
|
| 286 |
+
40124 1 0 0 0
|
| 287 |
+
41125 1 0 0 0
|
| 288 |
+
42126 1 0 0 0
|
| 289 |
+
45127 1 0 0 0
|
| 290 |
+
45128 1 0 0 0
|
| 291 |
+
46129 1 0 0 0
|
| 292 |
+
46130 1 0 0 0
|
| 293 |
+
49131 1 0 0 0
|
| 294 |
+
49132 1 0 0 0
|
| 295 |
+
50133 1 0 0 0
|
| 296 |
+
51134 1 0 0 0
|
| 297 |
+
54135 1 0 0 0
|
| 298 |
+
54136 1 0 0 0
|
| 299 |
+
56137 1 0 0 0
|
| 300 |
+
57138 1 0 0 0
|
| 301 |
+
58139 1 0 0 0
|
| 302 |
+
59140 1 0 0 0
|
| 303 |
+
63141 1 0 0 0
|
| 304 |
+
64142 1 0 0 0
|
| 305 |
+
66143 1 0 0 0
|
| 306 |
+
67144 1 0 0 0
|
| 307 |
+
70145 1 0 0 0
|
| 308 |
+
70146 1 0 0 0
|
| 309 |
+
71147 1 0 0 0
|
| 310 |
+
72148 1 0 0 0
|
| 311 |
+
73149 1 0 0 0
|
| 312 |
+
76150 1 0 0 0
|
| 313 |
+
76151 1 0 0 0
|
| 314 |
+
78152 1 0 0 0
|
| 315 |
+
79153 1 0 0 0
|
| 316 |
+
80154 1 0 0 0
|
| 317 |
+
81155 1 0 0 0
|
| 318 |
+
82156 1 0 0 0
|
| 319 |
+
83157 1 0 0 0
|
| 320 |
+
M END
|
| 321 |
+
$$$$
|
1yvh/1yvh_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yvh/1yvh_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cbj/2cbj_ligand.mol2
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
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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 |
+
2cbj_ligand
|
| 7 |
+
44 45 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAH 36.3610 41.1260 22.3470 C.3 1 OAN 0.0258
|
| 14 |
+
2 CAG 34.8320 41.1180 22.1590 C.2 1 OAN 0.1755
|
| 15 |
+
3 OAN 34.1590 40.1370 22.4990 O.2 1 OAN -0.3972
|
| 16 |
+
4 NAI 34.3300 42.2390 21.6190 N.am 1 OAN -0.2641
|
| 17 |
+
5 CAB 32.8900 42.4920 21.4040 C.3 1 OAN 0.1483
|
| 18 |
+
6 CAC 32.2170 42.7650 22.7850 C.3 1 OAN 0.1223
|
| 19 |
+
7 OAJ 32.2670 44.1500 23.1080 O.3 1 OAN -0.3842
|
| 20 |
+
8 CAD 30.7780 42.2830 22.8100 C.3 1 OAN 0.1187
|
| 21 |
+
9 OAK 30.1620 42.6060 24.0510 O.3 1 OAN -0.3859
|
| 22 |
+
10 CAE 30.7730 40.7580 22.5960 C.3 1 OAN 0.1375
|
| 23 |
+
11 CAF 29.4330 39.9750 22.7330 C.3 1 OAN 0.0780
|
| 24 |
+
12 OAM 28.3700 40.6860 22.0980 O.3 1 OAN -0.3919
|
| 25 |
+
13 OAL 31.3210 40.4870 21.2800 O.3 1 OAN -0.2871
|
| 26 |
+
14 CAA 32.1910 41.3470 20.6590 C.2 1 OAN 0.1893
|
| 27 |
+
15 NAY 32.4020 41.1960 19.3420 N.2 1 OAN -0.1541
|
| 28 |
+
16 OAQ 31.8010 40.2090 18.5730 O.3 1 OAN -0.1506
|
| 29 |
+
17 CAP 31.1530 40.6970 17.4770 C.2 1 OAN 0.3788
|
| 30 |
+
18 OAR 31.5130 41.7790 16.9930 O.2 1 OAN -0.3643
|
| 31 |
+
19 NAO 30.1400 39.9400 16.9710 N.am 1 OAN -0.2057
|
| 32 |
+
20 CAS 29.3650 40.2860 15.8890 C.ar 1 OAN 0.0683
|
| 33 |
+
21 CAT 29.8740 40.9900 14.7690 C.ar 1 OAN -0.0414
|
| 34 |
+
22 CAU 29.0530 41.3450 13.6810 C.ar 1 OAN -0.0756
|
| 35 |
+
23 CAV 27.7010 41.0000 13.6980 C.ar 1 OAN -0.0773
|
| 36 |
+
24 CAW 27.1720 40.2930 14.7890 C.ar 1 OAN -0.0756
|
| 37 |
+
25 CAX 28.0010 39.9390 15.8650 C.ar 1 OAN -0.0414
|
| 38 |
+
26 H1 36.7699 42.0809 21.9852 H 1 OAN 0.0467
|
| 39 |
+
27 H2 36.8050 40.2972 21.7760 H 1 OAN 0.0467
|
| 40 |
+
28 H3 36.5999 41.0056 23.4140 H 1 OAN 0.0467
|
| 41 |
+
29 H4 34.9744 42.9522 21.3431 H 1 OAN 0.1888
|
| 42 |
+
30 H5 32.7919 43.3972 20.7868 H 1 OAN 0.0821
|
| 43 |
+
31 H6 32.7781 42.2105 23.5516 H 1 OAN 0.0672
|
| 44 |
+
32 H7 31.8525 44.2926 23.9508 H 1 OAN 0.2103
|
| 45 |
+
33 H8 30.2181 42.7678 21.9966 H 1 OAN 0.0653
|
| 46 |
+
34 H9 29.2638 42.2968 24.0473 H 1 OAN 0.2100
|
| 47 |
+
35 H10 31.4538 40.3383 23.3512 H 1 OAN 0.0708
|
| 48 |
+
36 H11 29.1962 39.8470 23.7995 H 1 OAN 0.0588
|
| 49 |
+
37 H12 29.5409 38.9877 22.2602 H 1 OAN 0.0588
|
| 50 |
+
38 H13 28.2726 41.5384 22.5059 H 1 OAN 0.2095
|
| 51 |
+
39 H14 29.9454 39.0678 17.4197 H 1 OAN 0.2276
|
| 52 |
+
40 H15 30.9230 41.2624 14.7493 H 1 OAN 0.0501
|
| 53 |
+
41 H16 29.4685 41.8825 12.8363 H 1 OAN 0.0577
|
| 54 |
+
42 H17 27.0598 41.2778 12.8693 H 1 OAN 0.0487
|
| 55 |
+
43 H18 26.1229 40.0203 14.8007 H 1 OAN 0.0577
|
| 56 |
+
44 H19 27.5810 39.3854 16.6970 H 1 OAN 0.0501
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 1
|
| 59 |
+
2 2 3 2
|
| 60 |
+
3 2 4 am
|
| 61 |
+
4 4 5 1
|
| 62 |
+
5 5 6 1
|
| 63 |
+
6 5 14 1
|
| 64 |
+
7 6 7 1
|
| 65 |
+
8 6 8 1
|
| 66 |
+
9 8 9 1
|
| 67 |
+
10 8 10 1
|
| 68 |
+
11 10 11 1
|
| 69 |
+
12 10 13 1
|
| 70 |
+
13 11 12 1
|
| 71 |
+
14 13 14 1
|
| 72 |
+
15 14 15 2
|
| 73 |
+
16 15 16 1
|
| 74 |
+
17 16 17 1
|
| 75 |
+
18 17 18 2
|
| 76 |
+
19 17 19 am
|
| 77 |
+
20 19 20 1
|
| 78 |
+
21 20 21 ar
|
| 79 |
+
22 20 25 ar
|
| 80 |
+
23 21 22 ar
|
| 81 |
+
24 22 23 ar
|
| 82 |
+
25 23 24 ar
|
| 83 |
+
26 24 25 ar
|
| 84 |
+
27 1 26 1
|
| 85 |
+
28 1 27 1
|
| 86 |
+
29 1 28 1
|
| 87 |
+
30 4 29 1
|
| 88 |
+
31 5 30 1
|
| 89 |
+
32 6 31 1
|
| 90 |
+
33 7 32 1
|
| 91 |
+
34 8 33 1
|
| 92 |
+
35 9 34 1
|
| 93 |
+
36 10 35 1
|
| 94 |
+
37 11 36 1
|
| 95 |
+
38 11 37 1
|
| 96 |
+
39 12 38 1
|
| 97 |
+
40 19 39 1
|
| 98 |
+
41 21 40 1
|
| 99 |
+
42 22 41 1
|
| 100 |
+
43 23 42 1
|
| 101 |
+
44 24 43 1
|
| 102 |
+
45 25 44 1
|
| 103 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 104 |
+
1 OAN 1
|
| 105 |
+
|
2cbj/2cbj_ligand.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2cbj_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
36.3610 41.1260 22.3470 C 0 0 0 0 0
|
| 6 |
+
34.8320 41.1180 22.1590 C 0 0 0 0 0
|
| 7 |
+
34.1590 40.1370 22.4990 O 0 0 0 0 0
|
| 8 |
+
34.3300 42.2390 21.6190 N 0 0 0 0 0
|
| 9 |
+
32.8900 42.4920 21.4040 C 0 0 0 0 0
|
| 10 |
+
32.2170 42.7650 22.7850 C 0 0 0 0 0
|
| 11 |
+
32.2670 44.1500 23.1080 O 0 0 0 0 0
|
| 12 |
+
30.7780 42.2830 22.8100 C 0 0 0 0 0
|
| 13 |
+
30.1620 42.6060 24.0510 O 0 0 0 0 0
|
| 14 |
+
30.7730 40.7580 22.5960 C 0 0 0 0 0
|
| 15 |
+
29.4330 39.9750 22.7330 C 0 0 0 0 0
|
| 16 |
+
28.3700 40.6860 22.0980 O 0 0 0 0 0
|
| 17 |
+
31.3210 40.4870 21.2800 O 0 0 0 0 0
|
| 18 |
+
32.1910 41.3470 20.6590 C 0 0 0 0 0
|
| 19 |
+
32.4020 41.1960 19.3420 N 0 0 0 0 0
|
| 20 |
+
31.8010 40.2090 18.5730 O 0 0 0 0 0
|
| 21 |
+
31.1530 40.6970 17.4770 C 0 0 0 0 0
|
| 22 |
+
31.5130 41.7790 16.9930 O 0 0 0 0 0
|
| 23 |
+
30.1400 39.9400 16.9710 N 0 0 0 0 0
|
| 24 |
+
29.3650 40.2860 15.8890 C 0 0 0 0 0
|
| 25 |
+
29.8740 40.9900 14.7690 C 0 0 0 0 0
|
| 26 |
+
29.0530 41.3450 13.6810 C 0 0 0 0 0
|
| 27 |
+
27.7010 41.0000 13.6980 C 0 0 0 0 0
|
| 28 |
+
27.1720 40.2930 14.7890 C 0 0 0 0 0
|
| 29 |
+
28.0010 39.9390 15.8650 C 0 0 0 0 0
|
| 30 |
+
36.5964 41.0066 23.4046 H 0 0 0 0 0
|
| 31 |
+
36.7997 40.3044 21.7808 H 0 0 0 0 0
|
| 32 |
+
36.7650 42.0727 21.9882 H 0 0 0 0 0
|
| 33 |
+
34.9873 42.9664 21.3376 H 0 0 0 0 0
|
| 34 |
+
32.7868 43.3667 20.7618 H 0 0 0 0 0
|
| 35 |
+
32.7783 42.2047 23.5328 H 0 0 0 0 0
|
| 36 |
+
33.1792 44.4488 23.0906 H 0 0 0 0 0
|
| 37 |
+
30.2129 42.7751 22.0184 H 0 0 0 0 0
|
| 38 |
+
30.1710 43.5581 24.1732 H 0 0 0 0 0
|
| 39 |
+
31.3634 40.3872 23.4339 H 0 0 0 0 0
|
| 40 |
+
29.1981 39.8583 23.7910 H 0 0 0 0 0
|
| 41 |
+
29.5419 39.0012 22.2556 H 0 0 0 0 0
|
| 42 |
+
27.5536 40.1898 22.1921 H 0 0 0 0 0
|
| 43 |
+
29.9415 39.0503 17.4287 H 0 0 0 0 0
|
| 44 |
+
30.9288 41.2639 14.7492 H 0 0 0 0 0
|
| 45 |
+
29.4708 41.8855 12.8316 H 0 0 0 0 0
|
| 46 |
+
27.0563 41.2793 12.8647 H 0 0 0 0 0
|
| 47 |
+
26.1171 40.0188 14.8007 H 0 0 0 0 0
|
| 48 |
+
27.5786 39.3824 16.7016 H 0 0 0 0 0
|
| 49 |
+
1 2 1 0 0 0
|
| 50 |
+
2 3 2 0 0 0
|
| 51 |
+
2 4 1 0 0 0
|
| 52 |
+
4 5 1 0 0 0
|
| 53 |
+
5 6 1 0 0 0
|
| 54 |
+
5 14 1 0 0 0
|
| 55 |
+
6 7 1 0 0 0
|
| 56 |
+
6 8 1 0 0 0
|
| 57 |
+
8 9 1 0 0 0
|
| 58 |
+
8 10 1 0 0 0
|
| 59 |
+
10 11 1 0 0 0
|
| 60 |
+
10 13 1 0 0 0
|
| 61 |
+
11 12 1 0 0 0
|
| 62 |
+
13 14 1 0 0 0
|
| 63 |
+
14 15 2 0 0 0
|
| 64 |
+
15 16 1 0 0 0
|
| 65 |
+
16 17 1 0 0 0
|
| 66 |
+
17 18 2 0 0 0
|
| 67 |
+
17 19 1 0 0 0
|
| 68 |
+
19 20 1 0 0 0
|
| 69 |
+
20 21 4 0 0 0
|
| 70 |
+
20 25 4 0 0 0
|
| 71 |
+
21 22 4 0 0 0
|
| 72 |
+
22 23 4 0 0 0
|
| 73 |
+
23 24 4 0 0 0
|
| 74 |
+
24 25 4 0 0 0
|
| 75 |
+
1 26 1 0 0 0
|
| 76 |
+
1 27 1 0 0 0
|
| 77 |
+
1 28 1 0 0 0
|
| 78 |
+
4 29 1 0 0 0
|
| 79 |
+
5 30 1 0 0 0
|
| 80 |
+
6 31 1 0 0 0
|
| 81 |
+
7 32 1 0 0 0
|
| 82 |
+
8 33 1 0 0 0
|
| 83 |
+
9 34 1 0 0 0
|
| 84 |
+
10 35 1 0 0 0
|
| 85 |
+
11 36 1 0 0 0
|
| 86 |
+
11 37 1 0 0 0
|
| 87 |
+
12 38 1 0 0 0
|
| 88 |
+
19 39 1 0 0 0
|
| 89 |
+
21 40 1 0 0 0
|
| 90 |
+
22 41 1 0 0 0
|
| 91 |
+
23 42 1 0 0 0
|
| 92 |
+
24 43 1 0 0 0
|
| 93 |
+
25 44 1 0 0 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
2cbj/2cbj_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cbj/2cbj_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|