Add batch 194
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a9m/1a9m_ligand.mol2 +206 -0
- 1a9m/1a9m_ligand.sdf +194 -0
- 1a9m/1a9m_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a9m/1a9m_protein_processed_fix.pdb +0 -0
- 1drv/1drv_ligand.mol2 +164 -0
- 1drv/1drv_ligand.sdf +158 -0
- 1drv/1drv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1drv/1drv_protein_processed_fix.pdb +0 -0
- 1h1p/1h1p_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1h1p/1h1p_protein_processed_fix.pdb +0 -0
- 1kne/1kne_ligand.mol2 +235 -0
- 1kne/1kne_ligand.sdf +223 -0
- 1kne/1kne_protein_esmfold_aligned_tr_fix.pdb +452 -0
- 1kne/1kne_protein_processed_fix.pdb +878 -0
- 1rhm/1rhm_ligand.mol2 +95 -0
- 1rhm/1rhm_ligand.sdf +89 -0
- 1rhm/1rhm_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rhm/1rhm_protein_processed_fix.pdb +0 -0
- 1rr6/1rr6_ligand.mol2 +86 -0
- 1rr6/1rr6_ligand.sdf +74 -0
- 1rr6/1rr6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rr6/1rr6_protein_processed_fix.pdb +0 -0
- 1sz0/1sz0_ligand.mol2 +70 -0
- 1sz0/1sz0_ligand.sdf +64 -0
- 1sz0/1sz0_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1sz0/1sz0_protein_processed_fix.pdb +0 -0
- 1tyn/1tyn_ligand.mol2 +221 -0
- 1tyn/1tyn_ligand.sdf +209 -0
- 1tyn/1tyn_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tyn/1tyn_protein_processed_fix.pdb +0 -0
- 1y91/1y91_ligand.mol2 +155 -0
- 1y91/1y91_ligand.sdf +143 -0
- 1y91/1y91_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1y91/1y91_protein_processed_fix.pdb +0 -0
- 1yei/1yei_ligand.mol2 +88 -0
- 1yei/1yei_ligand.sdf +82 -0
- 1yei/1yei_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yei/1yei_protein_processed_fix.pdb +0 -0
- 1yly/1yly_ligand.mol2 +88 -0
- 1yly/1yly_ligand.sdf +80 -0
- 1yly/1yly_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1yly/1yly_protein_processed_fix.pdb +0 -0
- 2giu/2giu_ligand.mol2 +96 -0
- 2giu/2giu_ligand.sdf +86 -0
- 2giu/2giu_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2giu/2giu_protein_processed_fix.pdb +0 -0
- 2jdv/2jdv_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2jdv/2jdv_protein_processed_fix.pdb +0 -0
- 2pj1/2pj1_ligand.mol2 +131 -0
- 2pj1/2pj1_ligand.sdf +125 -0
1a9m/1a9m_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1a9m_ligand
|
| 7 |
+
95 95 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 45.5100 23.0020 66.2580 C.3 1 U0E 0.0257
|
| 14 |
+
2 C2 44.7100 22.2760 65.6330 C.2 1 U0E 0.1732
|
| 15 |
+
3 C3 44.3590 19.9760 64.7470 C.3 1 U0E 0.0682
|
| 16 |
+
4 C4 45.3320 19.2840 63.8240 C.3 1 U0E -0.0246
|
| 17 |
+
5 C5 45.9590 19.9850 62.6470 C.3 1 U0E -0.0389
|
| 18 |
+
6 C6 45.1630 21.1900 62.1830 C.3 1 U0E -0.0501
|
| 19 |
+
7 C7 45.7320 21.7660 60.9070 C.3 1 U0E -0.0528
|
| 20 |
+
8 C8 47.2140 22.1150 61.0830 C.3 1 U0E -0.0530
|
| 21 |
+
9 C9 48.0570 20.9850 61.7110 C.3 1 U0E -0.0528
|
| 22 |
+
10 C10 47.3850 20.4040 62.9280 C.3 1 U0E -0.0501
|
| 23 |
+
11 C11 43.6380 18.8840 65.6080 C.3 1 U0E 0.0804
|
| 24 |
+
12 C12 42.7960 19.5050 66.7060 C.3 1 U0E -0.0047
|
| 25 |
+
13 C13 41.4600 18.8010 66.8660 C.3 1 U0E 0.0535
|
| 26 |
+
14 C14 40.5360 19.6130 67.8360 C.3 1 U0E -0.0269
|
| 27 |
+
15 C15 39.9940 20.8780 67.1990 C.3 1 U0E -0.0603
|
| 28 |
+
16 C16 39.4250 18.7550 68.3890 C.3 1 U0E -0.0603
|
| 29 |
+
17 C17 40.8390 18.5800 65.4800 C.2 1 U0E 0.1816
|
| 30 |
+
18 C18 39.3800 17.1150 64.2650 C.3 1 U0E 0.1330
|
| 31 |
+
19 C19 39.9620 16.7890 62.8680 C.3 1 U0E 0.0045
|
| 32 |
+
20 C20 40.0380 15.3260 62.4810 C.3 1 U0E 0.0412
|
| 33 |
+
21 C21 38.7290 14.7960 61.9710 C.2 1 U0E 0.1737
|
| 34 |
+
22 C22 38.3970 16.0710 64.7570 C.2 1 U0E 0.2040
|
| 35 |
+
23 C23 36.0780 15.3880 64.7620 C.3 1 U0E 0.1307
|
| 36 |
+
24 C24 35.1670 15.2450 63.5670 C.2 1 U0E 0.1992
|
| 37 |
+
25 C25 35.3380 16.0590 65.9140 C.3 1 U0E -0.0092
|
| 38 |
+
26 C26 35.9920 15.8580 67.2590 C.3 1 U0E -0.0156
|
| 39 |
+
27 C27 35.9500 17.1280 68.0770 C.3 1 U0E 0.0627
|
| 40 |
+
28 C28 34.3030 17.2140 69.9120 C.cat 1 U0E 0.2882
|
| 41 |
+
29 N1 45.0620 20.9790 65.5660 N.am 1 U0E -0.2816
|
| 42 |
+
30 N2 40.4350 17.3410 65.2340 N.am 1 U0E -0.2652
|
| 43 |
+
31 N3 38.1560 15.4730 60.9940 N.am 1 U0E -0.3009
|
| 44 |
+
32 N4 37.1640 16.2210 64.3060 N.am 1 U0E -0.2637
|
| 45 |
+
33 N5 34.6060 14.0510 63.5010 N.am 1 U0E -0.2990
|
| 46 |
+
34 N6 35.5030 16.8760 69.4420 N.pl3 1 U0E -0.2723
|
| 47 |
+
35 N7 33.5530 18.1050 69.2620 N.pl3 1 U0E -0.2849
|
| 48 |
+
36 N8 33.8540 16.6660 71.0360 N.pl3 1 U0E -0.2849
|
| 49 |
+
37 O1 43.6700 22.7450 65.1250 O.2 1 U0E -0.3974
|
| 50 |
+
38 O2 44.5850 18.0080 66.1960 O.3 1 U0E -0.3894
|
| 51 |
+
39 O3 40.7610 19.4940 64.6310 O.2 1 U0E -0.3966
|
| 52 |
+
40 O4 38.2180 13.8060 62.4730 O.2 1 U0E -0.3973
|
| 53 |
+
41 O5 38.7320 15.1970 65.5570 O.2 1 U0E -0.3944
|
| 54 |
+
42 O6 34.9930 16.1380 62.7260 O.2 1 U0E -0.3947
|
| 55 |
+
43 H1 46.3518 22.3933 66.6198 H 1 U0E 0.0467
|
| 56 |
+
44 H2 44.9955 23.4620 67.1145 H 1 U0E 0.0467
|
| 57 |
+
45 H3 45.8879 23.7905 65.5906 H 1 U0E 0.0467
|
| 58 |
+
46 H4 43.6025 20.4983 64.1430 H 1 U0E 0.0582
|
| 59 |
+
47 H5 44.8000 18.4127 63.4145 H 1 U0E 0.0291
|
| 60 |
+
48 H6 46.1644 18.9415 64.4563 H 1 U0E 0.0291
|
| 61 |
+
49 H7 45.9802 19.2631 61.8173 H 1 U0E 0.0302
|
| 62 |
+
50 H8 45.1900 21.9608 62.9673 H 1 U0E 0.0268
|
| 63 |
+
51 H9 44.1214 20.8844 62.0049 H 1 U0E 0.0268
|
| 64 |
+
52 H10 45.1755 22.6773 60.6427 H 1 U0E 0.0265
|
| 65 |
+
53 H11 45.6289 21.0262 60.0995 H 1 U0E 0.0265
|
| 66 |
+
54 H12 47.2857 23.0007 61.7314 H 1 U0E 0.0265
|
| 67 |
+
55 H13 47.6335 22.3499 60.0936 H 1 U0E 0.0265
|
| 68 |
+
56 H14 49.0368 21.3906 62.0035 H 1 U0E 0.0265
|
| 69 |
+
57 H15 48.1976 20.1880 60.9660 H 1 U0E 0.0265
|
| 70 |
+
58 H16 47.9541 19.5234 63.2606 H 1 U0E 0.0268
|
| 71 |
+
59 H17 47.3812 21.1610 63.7260 H 1 U0E 0.0268
|
| 72 |
+
60 H18 42.9791 18.3023 64.9466 H 1 U0E 0.0618
|
| 73 |
+
61 H19 42.6134 20.5612 66.4590 H 1 U0E 0.0318
|
| 74 |
+
62 H20 43.3473 19.4405 67.6557 H 1 U0E 0.0318
|
| 75 |
+
63 H21 41.6363 17.8143 67.3191 H 1 U0E 0.0541
|
| 76 |
+
64 H22 41.1597 19.9243 68.6869 H 1 U0E 0.0322
|
| 77 |
+
65 H23 39.3544 21.4070 67.9209 H 1 U0E 0.0234
|
| 78 |
+
66 H24 39.4032 20.6162 66.3088 H 1 U0E 0.0234
|
| 79 |
+
67 H25 40.8311 21.5284 66.9053 H 1 U0E 0.0234
|
| 80 |
+
68 H26 39.8527 17.8486 68.8422 H 1 U0E 0.0234
|
| 81 |
+
69 H27 38.7416 18.4706 67.5753 H 1 U0E 0.0234
|
| 82 |
+
70 H28 38.8707 19.3202 69.1527 H 1 U0E 0.0234
|
| 83 |
+
71 H29 38.8215 18.0575 64.1659 H 1 U0E 0.0801
|
| 84 |
+
72 H30 40.9832 17.1961 62.8302 H 1 U0E 0.0337
|
| 85 |
+
73 H31 39.3363 17.2983 62.1203 H 1 U0E 0.0337
|
| 86 |
+
74 H32 40.3341 14.7424 63.3651 H 1 U0E 0.0504
|
| 87 |
+
75 H33 40.7967 15.2087 61.6932 H 1 U0E 0.0504
|
| 88 |
+
76 H34 36.4519 14.4055 65.0857 H 1 U0E 0.0800
|
| 89 |
+
77 H35 34.3194 15.6462 65.9588 H 1 U0E 0.0313
|
| 90 |
+
78 H36 35.2874 17.1390 65.7112 H 1 U0E 0.0313
|
| 91 |
+
79 H37 37.0406 15.5617 67.1084 H 1 U0E 0.0301
|
| 92 |
+
80 H38 35.4606 15.0627 67.8021 H 1 U0E 0.0301
|
| 93 |
+
81 H39 35.2568 17.8365 67.6000 H 1 U0E 0.0689
|
| 94 |
+
82 H40 36.9586 17.5660 68.1074 H 1 U0E 0.0689
|
| 95 |
+
83 H41 45.8486 20.6775 66.1049 H 1 U0E 0.1855
|
| 96 |
+
84 H42 40.8542 16.5694 65.7125 H 1 U0E 0.1883
|
| 97 |
+
85 H43 37.2829 15.1642 60.6168 H 1 U0E 0.1814
|
| 98 |
+
86 H44 38.5949 16.2949 60.6308 H 1 U0E 0.1814
|
| 99 |
+
87 H45 36.9782 16.9329 63.6287 H 1 U0E 0.1883
|
| 100 |
+
88 H46 33.9800 13.8334 62.7521 H 1 U0E 0.1815
|
| 101 |
+
89 H47 34.8073 13.3647 64.1999 H 1 U0E 0.1815
|
| 102 |
+
90 H48 36.1572 16.4064 70.0842 H 1 U0E 0.2642
|
| 103 |
+
91 H49 32.6259 18.3633 69.6290 H 1 U0E 0.2615
|
| 104 |
+
92 H50 33.9009 18.5348 68.3930 H 1 U0E 0.2615
|
| 105 |
+
93 H51 34.4313 15.9777 71.5398 H 1 U0E 0.2615
|
| 106 |
+
94 H52 32.9286 16.9295 71.4036 H 1 U0E 0.2615
|
| 107 |
+
95 H53 45.0865 17.5802 65.5119 H 1 U0E 0.2099
|
| 108 |
+
@<TRIPOS>BOND
|
| 109 |
+
1 1 2 1
|
| 110 |
+
2 2 37 2
|
| 111 |
+
3 2 29 am
|
| 112 |
+
4 29 3 1
|
| 113 |
+
5 3 11 1
|
| 114 |
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6 3 4 1
|
| 115 |
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7 4 5 1
|
| 116 |
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8 5 10 1
|
| 117 |
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9 5 6 1
|
| 118 |
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10 6 7 1
|
| 119 |
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11 7 8 1
|
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12 8 9 1
|
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13 9 10 1
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14 11 38 1
|
| 123 |
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15 11 12 1
|
| 124 |
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16 12 13 1
|
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17 13 17 1
|
| 126 |
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18 13 14 1
|
| 127 |
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19 14 16 1
|
| 128 |
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20 14 15 1
|
| 129 |
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21 17 39 2
|
| 130 |
+
22 17 30 am
|
| 131 |
+
23 30 18 1
|
| 132 |
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24 18 22 1
|
| 133 |
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25 18 19 1
|
| 134 |
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26 19 20 1
|
| 135 |
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27 20 21 1
|
| 136 |
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28 21 40 2
|
| 137 |
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29 21 31 am
|
| 138 |
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30 22 41 2
|
| 139 |
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31 22 32 am
|
| 140 |
+
32 32 23 1
|
| 141 |
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33 23 25 1
|
| 142 |
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34 23 24 1
|
| 143 |
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35 24 42 2
|
| 144 |
+
36 24 33 am
|
| 145 |
+
37 25 26 1
|
| 146 |
+
38 26 27 1
|
| 147 |
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39 27 34 1
|
| 148 |
+
40 34 28 ar
|
| 149 |
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41 28 35 ar
|
| 150 |
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42 28 36 ar
|
| 151 |
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43 1 43 1
|
| 152 |
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44 1 44 1
|
| 153 |
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45 1 45 1
|
| 154 |
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46 3 46 1
|
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47 4 47 1
|
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48 4 48 1
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49 5 49 1
|
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50 6 50 1
|
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51 6 51 1
|
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52 7 52 1
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53 7 53 1
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54 8 54 1
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55 8 55 1
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56 9 56 1
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57 9 57 1
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58 10 58 1
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59 10 59 1
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60 11 60 1
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61 12 61 1
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62 12 62 1
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63 13 63 1
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64 14 64 1
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65 15 65 1
|
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66 15 66 1
|
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67 15 67 1
|
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68 16 68 1
|
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69 16 69 1
|
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70 16 70 1
|
| 179 |
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71 18 71 1
|
| 180 |
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72 19 72 1
|
| 181 |
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73 19 73 1
|
| 182 |
+
74 20 74 1
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| 183 |
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75 20 75 1
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| 184 |
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76 23 76 1
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| 185 |
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77 25 77 1
|
| 186 |
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78 25 78 1
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| 187 |
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79 26 79 1
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| 188 |
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80 26 80 1
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| 189 |
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81 27 81 1
|
| 190 |
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82 27 82 1
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| 191 |
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83 29 83 1
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| 192 |
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|
| 193 |
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| 194 |
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| 195 |
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| 196 |
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| 197 |
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| 203 |
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| 204 |
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@<TRIPOS>SUBSTRUCTURE
|
| 205 |
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1 U0E 1
|
| 206 |
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|
1a9m/1a9m_ligand.sdf
ADDED
|
@@ -0,0 +1,194 @@
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| 1 |
+
1a9m_ligand
|
| 2 |
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|
| 3 |
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| 4 |
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34.3030 17.2140 69.9120 C 0 0 0 0 0
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38.1560 15.4730 60.9940 N 0 0 0 0 0
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37.1640 16.2210 64.3060 N 0 0 0 0 0
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35.5030 16.8760 69.4420 N 0 0 0 0 0
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33.5530 18.1050 69.2620 N 0 0 0 0 0
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33.8540 16.6660 71.0360 N 0 0 0 0 0
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49.0188 21.3995 62.0131 H 0 0 0 0 0
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48.1767 20.1927 60.9720 H 0 0 0 0 0
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47.3672 21.1694 63.7038 H 0 0 0 0 0
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42.9847 18.3269 64.9365 H 0 0 0 0 0
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42.6037 20.5447 66.4411 H 0 0 0 0 0
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43.3421 19.4169 67.6452 H 0 0 0 0 0
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41.5943 17.8200 67.3217 H 0 0 0 0 0
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41.1618 19.9270 68.6714 H 0 0 0 0 0
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40.8244 21.5215 66.9085 H 0 0 0 0 0
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39.4089 20.6173 66.3171 H 0 0 0 0 0
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39.3605 21.4013 67.9152 H 0 0 0 0 0
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38.8164 18.3770 67.5675 H 0 0 0 0 0
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39.8540 17.9181 68.9401 H 0 0 0 0 0
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38.8049 19.3522 69.0575 H 0 0 0 0 0
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38.6178 16.2944 60.6035 H 0 0 0 0 0
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36.9745 16.9471 63.6151 H 0 0 0 0 0
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34.7911 13.3596 64.2277 H 0 0 0 0 0
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45.1224 17.6105 65.5070 H 0 0 0 0 0
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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20 75 1 0 0 0
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| 174 |
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23 76 1 0 0 0
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| 175 |
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25 77 1 0 0 0
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| 176 |
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25 78 1 0 0 0
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| 177 |
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26 79 1 0 0 0
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| 178 |
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26 80 1 0 0 0
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| 179 |
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27 81 1 0 0 0
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| 180 |
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27 82 1 0 0 0
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| 181 |
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29 83 1 0 0 0
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| 182 |
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30 84 1 0 0 0
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| 183 |
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31 85 1 0 0 0
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| 184 |
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31 86 1 0 0 0
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| 185 |
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32 87 1 0 0 0
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| 186 |
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33 88 1 0 0 0
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33 89 1 0 0 0
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| 188 |
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34 90 1 0 0 0
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| 189 |
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| 190 |
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35 92 1 0 0 0
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| 191 |
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36 93 1 0 0 0
|
| 192 |
+
38 94 1 0 0 0
|
| 193 |
+
M END
|
| 194 |
+
$$$$
|
1a9m/1a9m_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1a9m/1a9m_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1drv/1drv_ligand.mol2
ADDED
|
@@ -0,0 +1,164 @@
|
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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 |
+
1drv_ligand
|
| 7 |
+
72 76 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 AP 6.4970 29.2330 18.0680 P.3 1 A3D 0.2972
|
| 14 |
+
2 AO1 5.3980 30.0940 17.5830 O.co2 1 A3D -0.6127
|
| 15 |
+
3 AO2 6.1500 27.8390 17.7880 O.co2 1 A3D -0.6127
|
| 16 |
+
4 AO5 7.7020 29.5480 17.0490 O.3 1 A3D -0.2476
|
| 17 |
+
5 AC5 8.5670 28.5130 16.6890 C.3 1 A3D 0.1128
|
| 18 |
+
6 AC4 9.4700 29.0540 15.6130 C.3 1 A3D 0.1189
|
| 19 |
+
7 AO4 10.5320 28.1480 15.1970 O.3 1 A3D -0.3364
|
| 20 |
+
8 AC3 8.7450 29.3410 14.3100 C.3 1 A3D 0.1149
|
| 21 |
+
9 AO3 9.4710 30.4400 13.7270 O.3 1 A3D -0.3864
|
| 22 |
+
10 AC2 8.9610 28.0290 13.5330 C.3 1 A3D 0.1385
|
| 23 |
+
11 AO2 8.7910 28.0200 12.1220 O.3 1 A3D -0.3836
|
| 24 |
+
12 AC1 10.4430 27.9030 13.7930 C.3 1 A3D 0.2010
|
| 25 |
+
13 AN9 10.7570 26.5140 13.6130 N.pl3 1 A3D -0.1919
|
| 26 |
+
14 AC8 10.0530 25.4580 14.1710 C.2 1 A3D 0.1123
|
| 27 |
+
15 AN7 10.6750 24.3110 13.9940 N.2 1 A3D -0.2958
|
| 28 |
+
16 AC5 11.7870 24.6160 13.2010 C.ar 1 A3D 0.1045
|
| 29 |
+
17 AC6 12.7970 23.8220 12.6320 C.ar 1 A3D 0.1298
|
| 30 |
+
18 AN6 12.9190 22.4810 12.7890 N.pl3 1 A3D -0.3152
|
| 31 |
+
19 AN1 13.7270 24.4810 11.8820 N.ar 1 A3D -0.2698
|
| 32 |
+
20 AC2 13.6990 25.8180 11.7870 C.ar 1 A3D 0.0533
|
| 33 |
+
21 AN3 12.7910 26.6600 12.2690 N.ar 1 A3D -0.2714
|
| 34 |
+
22 AC4 11.8560 25.9810 12.9580 C.ar 1 A3D 0.1613
|
| 35 |
+
23 O3 7.0600 29.2950 19.4720 O.3 1 A3D -0.1319
|
| 36 |
+
24 NP 7.8060 30.2900 20.2670 P.3 1 A3D 0.2972
|
| 37 |
+
25 NO1 6.6080 30.3520 21.1000 O.co2 1 A3D -0.6127
|
| 38 |
+
26 NO2 8.3120 31.5280 19.6720 O.co2 1 A3D -0.6127
|
| 39 |
+
27 NO5 8.9590 29.5430 21.0360 O.3 1 A3D -0.2476
|
| 40 |
+
28 NC5 10.2430 29.9480 20.4760 C.3 1 A3D 0.1128
|
| 41 |
+
29 NC4 11.4100 29.2300 21.1560 C.3 1 A3D 0.1185
|
| 42 |
+
30 NO4 12.1450 30.0880 22.0870 O.3 1 A3D -0.3396
|
| 43 |
+
31 NC3 10.9120 28.0460 21.9890 C.3 1 A3D 0.1146
|
| 44 |
+
32 NO3 11.7480 26.8430 22.0890 O.3 1 A3D -0.3864
|
| 45 |
+
33 NC2 10.7110 28.7030 23.3330 C.3 1 A3D 0.1347
|
| 46 |
+
34 NO2 10.7130 27.7190 24.3500 O.3 1 A3D -0.3840
|
| 47 |
+
35 NC1 11.9160 29.6350 23.4410 C.3 1 A3D 0.1849
|
| 48 |
+
36 NN1 11.5890 30.7520 24.3630 N.pl3 1 A3D -0.2488
|
| 49 |
+
37 NC2 12.5450 31.1780 25.1900 C.2 1 A3D 0.0397
|
| 50 |
+
38 NC3 12.5600 32.2140 26.0230 C.2 1 A3D 0.0130
|
| 51 |
+
39 NC7 13.6550 32.5050 26.8740 C.2 1 A3D 0.0985
|
| 52 |
+
40 NO7 13.4710 33.2660 27.8420 O.2 1 A3D -0.4045
|
| 53 |
+
41 NC8 14.9910 31.7760 26.7090 C.3 1 A3D 0.0028
|
| 54 |
+
42 NC4 11.3770 32.8740 25.9620 C.3 1 A3D -0.0196
|
| 55 |
+
43 NC5 10.2740 32.5470 25.1700 C.2 1 A3D -0.0793
|
| 56 |
+
44 NC6 10.3830 31.3930 24.3650 C.2 1 A3D 0.0131
|
| 57 |
+
45 H1 7.9933 27.6561 16.3062 H 1 A3D 0.0648
|
| 58 |
+
46 H2 9.1618 28.1970 17.5587 H 1 A3D 0.0648
|
| 59 |
+
47 H3 9.9159 29.9828 15.9984 H 1 A3D 0.0651
|
| 60 |
+
48 H4 7.6787 29.5791 14.4373 H 1 A3D 0.0648
|
| 61 |
+
49 H5 9.4460 31.1836 14.3179 H 1 A3D 0.2100
|
| 62 |
+
50 H6 8.3667 27.2134 13.9707 H 1 A3D 0.0676
|
| 63 |
+
51 H7 9.4010 28.6318 11.7267 H 1 A3D 0.2101
|
| 64 |
+
52 H8 11.0644 28.5731 13.1808 H 1 A3D 0.0996
|
| 65 |
+
53 H9 9.1024 25.5641 14.6917 H 1 A3D 0.1349
|
| 66 |
+
54 H10 13.6936 21.9775 12.3335 H 1 A3D 0.1820
|
| 67 |
+
55 H11 12.2371 21.9656 13.3638 H 1 A3D 0.1820
|
| 68 |
+
56 H12 14.5232 26.2704 11.2475 H 1 A3D 0.0996
|
| 69 |
+
57 H13 10.3646 31.0328 20.6116 H 1 A3D 0.0648
|
| 70 |
+
58 H14 10.2547 29.7090 19.4023 H 1 A3D 0.0648
|
| 71 |
+
59 H15 12.0960 28.8710 20.3746 H 1 A3D 0.0651
|
| 72 |
+
60 H16 9.9436 27.7184 21.5830 H 1 A3D 0.0648
|
| 73 |
+
61 H17 11.3110 26.1994 22.6343 H 1 A3D 0.2100
|
| 74 |
+
62 H18 9.7691 29.2701 23.3675 H 1 A3D 0.0672
|
| 75 |
+
63 H19 11.5452 27.2608 24.3441 H 1 A3D 0.2101
|
| 76 |
+
64 H20 12.7979 29.0964 23.8180 H 1 A3D 0.0947
|
| 77 |
+
65 H21 13.4572 30.5832 25.1815 H 1 A3D 0.1034
|
| 78 |
+
66 H22 15.7046 32.1436 27.4611 H 1 A3D 0.0437
|
| 79 |
+
67 H23 15.3901 31.9654 25.7016 H 1 A3D 0.0437
|
| 80 |
+
68 H24 14.8384 30.6953 26.8458 H 1 A3D 0.0437
|
| 81 |
+
69 H25 11.6400 33.9019 25.6718 H 1 A3D 0.0398
|
| 82 |
+
70 H26 10.9964 32.8704 26.9940 H 1 A3D 0.0398
|
| 83 |
+
71 H27 9.3706 33.1551 25.1735 H 1 A3D 0.0347
|
| 84 |
+
72 H28 9.5442 31.0303 23.7727 H 1 A3D 0.0815
|
| 85 |
+
@<TRIPOS>BOND
|
| 86 |
+
1 1 2 ar
|
| 87 |
+
2 1 3 ar
|
| 88 |
+
3 1 4 1
|
| 89 |
+
4 1 23 1
|
| 90 |
+
5 4 5 1
|
| 91 |
+
6 5 6 1
|
| 92 |
+
7 6 7 1
|
| 93 |
+
8 6 8 1
|
| 94 |
+
9 7 12 1
|
| 95 |
+
10 8 9 1
|
| 96 |
+
11 8 10 1
|
| 97 |
+
12 10 11 1
|
| 98 |
+
13 10 12 1
|
| 99 |
+
14 12 13 1
|
| 100 |
+
15 13 14 1
|
| 101 |
+
16 13 22 1
|
| 102 |
+
17 14 15 2
|
| 103 |
+
18 15 16 1
|
| 104 |
+
19 16 17 ar
|
| 105 |
+
20 16 22 ar
|
| 106 |
+
21 17 18 1
|
| 107 |
+
22 17 19 ar
|
| 108 |
+
23 19 20 ar
|
| 109 |
+
24 20 21 ar
|
| 110 |
+
25 21 22 ar
|
| 111 |
+
26 23 24 1
|
| 112 |
+
27 24 25 ar
|
| 113 |
+
28 24 26 ar
|
| 114 |
+
29 24 27 1
|
| 115 |
+
30 27 28 1
|
| 116 |
+
31 28 29 1
|
| 117 |
+
32 29 30 1
|
| 118 |
+
33 29 31 1
|
| 119 |
+
34 30 35 1
|
| 120 |
+
35 31 32 1
|
| 121 |
+
36 31 33 1
|
| 122 |
+
37 33 34 1
|
| 123 |
+
38 33 35 1
|
| 124 |
+
39 35 36 1
|
| 125 |
+
40 36 37 1
|
| 126 |
+
41 36 44 1
|
| 127 |
+
42 37 38 2
|
| 128 |
+
43 38 39 1
|
| 129 |
+
44 38 42 1
|
| 130 |
+
45 39 40 2
|
| 131 |
+
46 39 41 1
|
| 132 |
+
47 42 43 1
|
| 133 |
+
48 43 44 2
|
| 134 |
+
49 5 45 1
|
| 135 |
+
50 5 46 1
|
| 136 |
+
51 6 47 1
|
| 137 |
+
52 8 48 1
|
| 138 |
+
53 9 49 1
|
| 139 |
+
54 10 50 1
|
| 140 |
+
55 11 51 1
|
| 141 |
+
56 12 52 1
|
| 142 |
+
57 14 53 1
|
| 143 |
+
58 18 54 1
|
| 144 |
+
59 18 55 1
|
| 145 |
+
60 20 56 1
|
| 146 |
+
61 28 57 1
|
| 147 |
+
62 28 58 1
|
| 148 |
+
63 29 59 1
|
| 149 |
+
64 31 60 1
|
| 150 |
+
65 32 61 1
|
| 151 |
+
66 33 62 1
|
| 152 |
+
67 34 63 1
|
| 153 |
+
68 35 64 1
|
| 154 |
+
69 37 65 1
|
| 155 |
+
70 41 66 1
|
| 156 |
+
71 41 67 1
|
| 157 |
+
72 41 68 1
|
| 158 |
+
73 42 69 1
|
| 159 |
+
74 42 70 1
|
| 160 |
+
75 43 71 1
|
| 161 |
+
76 44 72 1
|
| 162 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 163 |
+
1 A3D 1
|
| 164 |
+
|
1drv/1drv_ligand.sdf
ADDED
|
@@ -0,0 +1,158 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1drv_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
74 78 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.4970 29.2330 18.0680 P 0 0 0 0 0
|
| 6 |
+
5.3980 30.0940 17.5830 O 0 0 0 0 0
|
| 7 |
+
6.1500 27.8390 17.7880 O 0 0 0 0 0
|
| 8 |
+
7.7020 29.5480 17.0490 O 0 0 0 0 0
|
| 9 |
+
8.5670 28.5130 16.6890 C 0 0 0 0 0
|
| 10 |
+
9.4700 29.0540 15.6130 C 0 0 0 0 0
|
| 11 |
+
10.5320 28.1480 15.1970 O 0 0 0 0 0
|
| 12 |
+
8.7450 29.3410 14.3100 C 0 0 0 0 0
|
| 13 |
+
9.4710 30.4400 13.7270 O 0 0 0 0 0
|
| 14 |
+
8.9610 28.0290 13.5330 C 0 0 0 0 0
|
| 15 |
+
8.7910 28.0200 12.1220 O 0 0 0 0 0
|
| 16 |
+
10.4430 27.9030 13.7930 C 0 0 0 0 0
|
| 17 |
+
10.7570 26.5140 13.6130 N 0 0 0 0 0
|
| 18 |
+
10.0530 25.4580 14.1710 C 0 0 0 0 0
|
| 19 |
+
10.6750 24.3110 13.9940 N 0 0 0 0 0
|
| 20 |
+
11.7870 24.6160 13.2010 C 0 0 0 0 0
|
| 21 |
+
12.7970 23.8220 12.6320 C 0 0 0 0 0
|
| 22 |
+
12.9190 22.4810 12.7890 N 0 0 0 0 0
|
| 23 |
+
13.7270 24.4810 11.8820 N 0 0 0 0 0
|
| 24 |
+
13.6990 25.8180 11.7870 C 0 0 0 0 0
|
| 25 |
+
12.7910 26.6600 12.2690 N 0 0 0 0 0
|
| 26 |
+
11.8560 25.9810 12.9580 C 0 0 0 0 0
|
| 27 |
+
7.0600 29.2950 19.4720 O 0 0 0 0 0
|
| 28 |
+
7.8060 30.2900 20.2670 P 0 0 0 0 0
|
| 29 |
+
6.6080 30.3520 21.1000 O 0 0 0 0 0
|
| 30 |
+
8.3120 31.5280 19.6720 O 0 0 0 0 0
|
| 31 |
+
8.9590 29.5430 21.0360 O 0 0 0 0 0
|
| 32 |
+
10.2430 29.9480 20.4760 C 0 0 0 0 0
|
| 33 |
+
11.4100 29.2300 21.1560 C 0 0 0 0 0
|
| 34 |
+
12.1450 30.0880 22.0870 O 0 0 0 0 0
|
| 35 |
+
10.9120 28.0460 21.9890 C 0 0 0 0 0
|
| 36 |
+
11.7480 26.8430 22.0890 O 0 0 0 0 0
|
| 37 |
+
10.7110 28.7030 23.3330 C 0 0 0 0 0
|
| 38 |
+
10.7130 27.7190 24.3500 O 0 0 0 0 0
|
| 39 |
+
11.9160 29.6350 23.4410 C 0 0 0 0 0
|
| 40 |
+
11.5890 30.7520 24.3630 N 0 0 0 0 0
|
| 41 |
+
12.5450 31.1780 25.1900 C 0 0 0 0 0
|
| 42 |
+
12.5600 32.2140 26.0230 C 0 0 0 0 0
|
| 43 |
+
13.6550 32.5050 26.8740 C 0 0 0 0 0
|
| 44 |
+
13.4710 33.2660 27.8420 O 0 0 0 0 0
|
| 45 |
+
14.9910 31.7760 26.7090 C 0 0 0 0 0
|
| 46 |
+
11.3770 32.8740 25.9620 C 0 0 0 0 0
|
| 47 |
+
10.2740 32.5470 25.1700 C 0 0 0 0 0
|
| 48 |
+
10.3830 31.3930 24.3650 C 0 0 0 0 0
|
| 49 |
+
5.6112 31.0132 17.7598 H 0 0 0 0 0
|
| 50 |
+
8.0084 27.6495 16.3277 H 0 0 0 0 0
|
| 51 |
+
9.1471 28.1766 17.5483 H 0 0 0 0 0
|
| 52 |
+
9.8630 29.9481 16.0969 H 0 0 0 0 0
|
| 53 |
+
7.6880 29.6029 14.3582 H 0 0 0 0 0
|
| 54 |
+
9.3100 31.2359 14.2391 H 0 0 0 0 0
|
| 55 |
+
8.2434 27.2711 13.8473 H 0 0 0 0 0
|
| 56 |
+
8.9593 27.1365 11.7862 H 0 0 0 0 0
|
| 57 |
+
11.0730 28.5440 13.1763 H 0 0 0 0 0
|
| 58 |
+
9.1016 25.5642 14.6922 H 0 0 0 0 0
|
| 59 |
+
12.2438 21.9706 13.3582 H 0 0 0 0 0
|
| 60 |
+
13.6860 21.9824 12.3379 H 0 0 0 0 0
|
| 61 |
+
14.5278 26.2729 11.2445 H 0 0 0 0 0
|
| 62 |
+
9.0976 31.3354 19.1550 H 0 0 0 0 0
|
| 63 |
+
10.3623 31.0202 20.6319 H 0 0 0 0 0
|
| 64 |
+
10.2519 29.6902 19.4170 H 0 0 0 0 0
|
| 65 |
+
12.0607 28.9169 20.3395 H 0 0 0 0 0
|
| 66 |
+
10.0386 27.5994 21.5137 H 0 0 0 0 0
|
| 67 |
+
11.3064 26.1927 22.6400 H 0 0 0 0 0
|
| 68 |
+
9.7656 29.2356 23.4364 H 0 0 0 0 0
|
| 69 |
+
10.5849 28.1413 25.2026 H 0 0 0 0 0
|
| 70 |
+
12.8083 29.1576 23.8459 H 0 0 0 0 0
|
| 71 |
+
13.4580 30.5827 25.1815 H 0 0 0 0 0
|
| 72 |
+
15.7944 32.5076 26.6231 H 0 0 0 0 0
|
| 73 |
+
15.1670 31.1416 27.5777 H 0 0 0 0 0
|
| 74 |
+
14.9595 31.1616 25.8092 H 0 0 0 0 0
|
| 75 |
+
11.6813 33.8268 25.5288 H 0 0 0 0 0
|
| 76 |
+
10.9825 32.7069 26.9643 H 0 0 0 0 0
|
| 77 |
+
9.3698 33.1557 25.1735 H 0 0 0 0 0
|
| 78 |
+
9.5434 31.0300 23.7722 H 0 0 0 0 0
|
| 79 |
+
1 2 1 0 0 0
|
| 80 |
+
1 3 2 0 0 0
|
| 81 |
+
1 4 1 0 0 0
|
| 82 |
+
1 23 1 0 0 0
|
| 83 |
+
4 5 1 0 0 0
|
| 84 |
+
5 6 1 0 0 0
|
| 85 |
+
6 7 1 0 0 0
|
| 86 |
+
6 8 1 0 0 0
|
| 87 |
+
7 12 1 0 0 0
|
| 88 |
+
8 9 1 0 0 0
|
| 89 |
+
8 10 1 0 0 0
|
| 90 |
+
10 11 1 0 0 0
|
| 91 |
+
10 12 1 0 0 0
|
| 92 |
+
12 13 1 0 0 0
|
| 93 |
+
13 14 4 0 0 0
|
| 94 |
+
13 22 4 0 0 0
|
| 95 |
+
14 15 4 0 0 0
|
| 96 |
+
15 16 4 0 0 0
|
| 97 |
+
16 17 4 0 0 0
|
| 98 |
+
16 22 4 0 0 0
|
| 99 |
+
17 18 1 0 0 0
|
| 100 |
+
17 19 4 0 0 0
|
| 101 |
+
19 20 4 0 0 0
|
| 102 |
+
20 21 4 0 0 0
|
| 103 |
+
21 22 4 0 0 0
|
| 104 |
+
23 24 1 0 0 0
|
| 105 |
+
24 25 2 0 0 0
|
| 106 |
+
24 26 1 0 0 0
|
| 107 |
+
24 27 1 0 0 0
|
| 108 |
+
27 28 1 0 0 0
|
| 109 |
+
28 29 1 0 0 0
|
| 110 |
+
29 30 1 0 0 0
|
| 111 |
+
29 31 1 0 0 0
|
| 112 |
+
30 35 1 0 0 0
|
| 113 |
+
31 32 1 0 0 0
|
| 114 |
+
31 33 1 0 0 0
|
| 115 |
+
33 34 1 0 0 0
|
| 116 |
+
33 35 1 0 0 0
|
| 117 |
+
35 36 1 0 0 0
|
| 118 |
+
36 37 1 0 0 0
|
| 119 |
+
36 44 1 0 0 0
|
| 120 |
+
37 38 2 0 0 0
|
| 121 |
+
38 39 1 0 0 0
|
| 122 |
+
38 42 1 0 0 0
|
| 123 |
+
39 40 2 0 0 0
|
| 124 |
+
39 41 1 0 0 0
|
| 125 |
+
42 43 1 0 0 0
|
| 126 |
+
43 44 2 0 0 0
|
| 127 |
+
2 45 1 0 0 0
|
| 128 |
+
5 46 1 0 0 0
|
| 129 |
+
5 47 1 0 0 0
|
| 130 |
+
6 48 1 0 0 0
|
| 131 |
+
8 49 1 0 0 0
|
| 132 |
+
9 50 1 0 0 0
|
| 133 |
+
10 51 1 0 0 0
|
| 134 |
+
11 52 1 0 0 0
|
| 135 |
+
12 53 1 0 0 0
|
| 136 |
+
14 54 1 0 0 0
|
| 137 |
+
18 55 1 0 0 0
|
| 138 |
+
18 56 1 0 0 0
|
| 139 |
+
20 57 1 0 0 0
|
| 140 |
+
26 58 1 0 0 0
|
| 141 |
+
28 59 1 0 0 0
|
| 142 |
+
28 60 1 0 0 0
|
| 143 |
+
29 61 1 0 0 0
|
| 144 |
+
31 62 1 0 0 0
|
| 145 |
+
32 63 1 0 0 0
|
| 146 |
+
33 64 1 0 0 0
|
| 147 |
+
34 65 1 0 0 0
|
| 148 |
+
35 66 1 0 0 0
|
| 149 |
+
37 67 1 0 0 0
|
| 150 |
+
41 68 1 0 0 0
|
| 151 |
+
41 69 1 0 0 0
|
| 152 |
+
41 70 1 0 0 0
|
| 153 |
+
42 71 1 0 0 0
|
| 154 |
+
42 72 1 0 0 0
|
| 155 |
+
43 73 1 0 0 0
|
| 156 |
+
44 74 1 0 0 0
|
| 157 |
+
M END
|
| 158 |
+
$$$$
|
1drv/1drv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1drv/1drv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h1p/1h1p_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h1p/1h1p_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kne/1kne_ligand.mol2
ADDED
|
@@ -0,0 +1,235 @@
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|
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|
|
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|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kne_ligand
|
| 7 |
+
110 109 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -0.5120 33.8360 2.6060 N.4 1 GLN 0.2380
|
| 14 |
+
2 CA -1.8500 33.1840 2.7120 C.3 1 GLN 0.0671
|
| 15 |
+
3 C -1.8500 32.0810 3.7720 C.2 1 GLN 0.2269
|
| 16 |
+
4 O -1.6490 32.3990 4.9430 O.2 1 GLN -0.3907
|
| 17 |
+
5 CB -2.2660 32.5940 1.3530 C.3 1 GLN 0.0247
|
| 18 |
+
6 CG -3.7810 32.1160 1.2990 C.3 1 GLN 0.0443
|
| 19 |
+
7 CD -4.7450 33.2830 1.2790 C.2 1 GLN 0.1738
|
| 20 |
+
8 OE1 -4.7760 34.0630 0.3180 O.2 1 GLN -0.3973
|
| 21 |
+
9 NE2 -5.5440 33.4140 2.3390 N.am 1 GLN -0.3009
|
| 22 |
+
10 N -2.0400 30.8190 3.3810 N.am 1 THR -0.2586
|
| 23 |
+
11 CA -2.0800 29.7340 4.3640 C.3 1 THR 0.1566
|
| 24 |
+
12 C -1.1380 28.5590 4.1270 C.2 1 THR 0.2065
|
| 25 |
+
13 O -0.4710 28.4950 3.0890 O.2 1 THR -0.3943
|
| 26 |
+
14 CB -3.4850 29.1230 4.4710 C.3 1 THR 0.0924
|
| 27 |
+
15 OG1 -3.6980 28.2350 3.3660 O.3 1 THR -0.3874
|
| 28 |
+
16 CG2 -4.5530 30.2070 4.4490 C.3 1 THR -0.0346
|
| 29 |
+
17 N -1.1170 27.6320 5.0820 N.am 1 ALA -0.2639
|
| 30 |
+
18 CA -0.2870 26.4440 4.9770 C.3 1 ALA 0.1282
|
| 31 |
+
19 C -0.6120 25.3290 5.9700 C.2 1 ALA 0.2036
|
| 32 |
+
20 O -1.0800 25.6030 7.0760 O.2 1 ALA -0.3944
|
| 33 |
+
21 CB 1.1720 26.8250 5.0930 C.3 1 ALA -0.0244
|
| 34 |
+
22 N -0.3730 24.0910 5.5480 N.am 1 ARG -0.2637
|
| 35 |
+
23 CA -0.5880 22.9230 6.3810 C.3 1 ARG 0.1311
|
| 36 |
+
24 C 0.4990 22.8160 7.4450 C.2 1 ARG 0.2039
|
| 37 |
+
25 O 1.6680 23.0280 7.1150 O.2 1 ARG -0.3944
|
| 38 |
+
26 CB -0.5680 21.6420 5.5100 C.3 1 ARG -0.0092
|
| 39 |
+
27 CG -0.9720 20.2980 6.2760 C.3 1 ARG -0.0156
|
| 40 |
+
28 CD -0.9130 19.0260 5.3100 C.3 1 ARG 0.0627
|
| 41 |
+
29 NE -1.5460 17.8390 5.8890 N.pl3 1 ARG -0.2723
|
| 42 |
+
30 CZ -2.8610 17.7030 6.0720 C.cat 1 ARG 0.2882
|
| 43 |
+
31 NH1 -3.6870 18.6790 5.7230 N.pl3 1 ARG -0.2849
|
| 44 |
+
32 NH2 -3.3550 16.5910 6.5980 N.pl3 1 ARG -0.2849
|
| 45 |
+
33 N 0.1340 22.5210 8.6870 N.am 1 M3L -0.2637
|
| 46 |
+
34 CA 1.1260 22.3880 9.7500 C.3 1 M3L 0.1310
|
| 47 |
+
35 CB 0.7080 23.1880 11.0030 C.3 1 M3L -0.0122
|
| 48 |
+
36 CG 1.8180 23.1750 12.1490 C.3 1 M3L -0.0440
|
| 49 |
+
37 CD 1.3840 23.9800 13.4580 C.3 1 M3L -0.0123
|
| 50 |
+
38 CE 0.9020 25.4650 13.1480 C.3 1 M3L -0.0309
|
| 51 |
+
39 NZ 0.5000 26.1820 14.4150 N.4 1 M3L 0.2369
|
| 52 |
+
40 C 1.3340 20.9290 10.1490 C.2 1 M3L 0.2040
|
| 53 |
+
41 O 0.3780 20.2960 10.6020 O.2 1 M3L -0.3944
|
| 54 |
+
42 CM1 1.7460 26.1740 15.2560 C.3 1 M3L -0.0418
|
| 55 |
+
43 CM2 0.0680 27.5340 13.9460 C.3 1 M3L -0.0418
|
| 56 |
+
44 CM3 -0.6130 25.3520 14.9750 C.3 1 M3L -0.0418
|
| 57 |
+
45 N 2.5510 20.4140 9.9960 N.am 1 SER -0.2627
|
| 58 |
+
46 CA 2.8490 19.0190 10.3370 C.3 1 SER 0.1356
|
| 59 |
+
47 C 3.2310 18.7600 11.7930 C.2 1 SER 0.1267
|
| 60 |
+
48 O 3.1180 19.6930 12.6210 O.2 1 SER -0.3724
|
| 61 |
+
49 CB 3.9670 18.4770 9.4200 C.3 1 SER 0.0830
|
| 62 |
+
50 OG 5.1110 19.3190 9.4450 O.3 1 SER -0.3903
|
| 63 |
+
51 H1 -0.5441 34.5562 1.9014 H 1 GLN 0.2015
|
| 64 |
+
52 H2 0.1783 33.1471 2.3511 H 1 GLN 0.2015
|
| 65 |
+
53 H3 -0.2664 34.2453 3.4938 H 1 GLN 0.2015
|
| 66 |
+
54 H4 -2.5852 33.9482 3.0043 H 1 GLN 0.1100
|
| 67 |
+
55 H5 -1.6214 31.7289 1.1383 H 1 GLN 0.0370
|
| 68 |
+
56 H6 -2.1171 33.3629 0.5806 H 1 GLN 0.0370
|
| 69 |
+
57 H7 -3.9900 31.4983 2.1848 H 1 GLN 0.0506
|
| 70 |
+
58 H8 -3.9316 31.5158 0.3896 H 1 GLN 0.0506
|
| 71 |
+
59 H9 -6.2009 34.1668 2.3800 H 1 GLN 0.1814
|
| 72 |
+
60 H10 -5.4861 32.7594 3.0927 H 1 GLN 0.1814
|
| 73 |
+
61 H11 -2.1559 30.6127 2.4094 H 1 THR 0.1885
|
| 74 |
+
62 H12 -1.8159 30.1814 5.3335 H 1 THR 0.0826
|
| 75 |
+
63 H13 -3.5618 28.5607 5.4133 H 1 THR 0.0639
|
| 76 |
+
64 H14 -3.0339 27.5558 3.3745 H 1 THR 0.2101
|
| 77 |
+
65 H15 -5.5475 29.7435 4.5268 H 1 THR 0.0257
|
| 78 |
+
66 H16 -4.4839 30.7707 3.5070 H 1 THR 0.0257
|
| 79 |
+
67 H17 -4.3996 30.8902 5.2973 H 1 THR 0.0257
|
| 80 |
+
68 H18 -1.6878 27.7565 5.8936 H 1 ALA 0.1883
|
| 81 |
+
69 H19 -0.4494 26.0307 3.9706 H 1 ALA 0.0797
|
| 82 |
+
70 H20 1.7944 25.9215 5.0127 H 1 ALA 0.0277
|
| 83 |
+
71 H21 1.3489 27.3068 6.0659 H 1 ALA 0.0277
|
| 84 |
+
72 H22 1.4339 27.5236 4.2847 H 1 ALA 0.0277
|
| 85 |
+
73 H23 -0.0308 23.9596 4.6176 H 1 ARG 0.1883
|
| 86 |
+
74 H24 -1.5674 23.0114 6.8739 H 1 ARG 0.0800
|
| 87 |
+
75 H25 0.4498 21.5154 5.1125 H 1 ARG 0.0313
|
| 88 |
+
76 H26 -1.2719 21.7847 4.6769 H 1 ARG 0.0313
|
| 89 |
+
77 H27 -1.9957 20.4032 6.6646 H 1 ARG 0.0301
|
| 90 |
+
78 H28 -0.2761 20.1421 7.1134 H 1 ARG 0.0301
|
| 91 |
+
79 H29 0.1415 18.7938 5.0998 H 1 ARG 0.0689
|
| 92 |
+
80 H30 -1.4280 19.2750 4.3704 H 1 ARG 0.0689
|
| 93 |
+
81 H31 -0.9369 17.0586 6.1734 H 1 ARG 0.2642
|
| 94 |
+
82 H32 -4.7013 18.5709 5.8656 H 1 ARG 0.2615
|
| 95 |
+
83 H33 -3.3146 19.5456 5.3092 H 1 ARG 0.2615
|
| 96 |
+
84 H34 -2.7224 15.8260 6.8729 H 1 ARG 0.2615
|
| 97 |
+
85 H35 -4.3715 16.4919 6.7318 H 1 ARG 0.2615
|
| 98 |
+
86 H36 -0.8345 22.3880 8.8975 H 1 M3L 0.1883
|
| 99 |
+
87 H37 2.0806 22.7887 9.3783 H 1 M3L 0.0800
|
| 100 |
+
88 H38 -0.2172 22.7503 11.4060 H 1 M3L 0.0312
|
| 101 |
+
89 H39 0.5217 24.2309 10.7072 H 1 M3L 0.0312
|
| 102 |
+
90 H40 2.7375 23.6278 11.7496 H 1 M3L 0.0269
|
| 103 |
+
91 H41 2.0162 22.1305 12.4312 H 1 M3L 0.0269
|
| 104 |
+
92 H42 2.2447 24.0270 14.1413 H 1 M3L 0.0317
|
| 105 |
+
93 H43 0.5590 23.4387 13.9442 H 1 M3L 0.0317
|
| 106 |
+
94 H44 0.0389 25.4278 12.4671 H 1 M3L 0.0815
|
| 107 |
+
95 H45 1.7239 26.0167 12.6684 H 1 M3L 0.0815
|
| 108 |
+
96 H46 1.5467 26.6814 16.2114 H 1 M3L 0.0778
|
| 109 |
+
97 H47 2.5517 26.6997 14.7227 H 1 M3L 0.0778
|
| 110 |
+
98 H48 2.0512 25.1350 15.4494 H 1 M3L 0.0778
|
| 111 |
+
99 H49 -0.8464 27.4377 13.3422 H 1 M3L 0.0778
|
| 112 |
+
100 H50 0.8653 27.9822 13.3349 H 1 M3L 0.0778
|
| 113 |
+
101 H51 -0.1329 28.1769 14.8156 H 1 M3L 0.0778
|
| 114 |
+
102 H52 -0.2175 24.3772 15.2965 H 1 M3L 0.0778
|
| 115 |
+
103 H53 -1.3810 25.1993 14.2025 H 1 M3L 0.0778
|
| 116 |
+
104 H54 -1.0582 25.8696 15.8375 H 1 M3L 0.0778
|
| 117 |
+
105 H55 3.2829 20.9941 9.6386 H 1 SER 0.1885
|
| 118 |
+
106 H56 1.9341 18.4416 10.1379 H 1 SER 0.0813
|
| 119 |
+
107 H57 3.5949 17.7823 12.1054 H 1 SER 0.1374
|
| 120 |
+
108 H58 3.5878 18.4189 8.3891 H 1 SER 0.0607
|
| 121 |
+
109 H59 4.2548 17.4719 9.7620 H 1 SER 0.0607
|
| 122 |
+
110 H60 5.7793 18.9604 8.8730 H 1 SER 0.2097
|
| 123 |
+
@<TRIPOS>BOND
|
| 124 |
+
1 2 1 1
|
| 125 |
+
2 2 5 1
|
| 126 |
+
3 3 2 1
|
| 127 |
+
4 3 4 2
|
| 128 |
+
5 5 6 1
|
| 129 |
+
6 6 7 1
|
| 130 |
+
7 7 9 am
|
| 131 |
+
8 7 8 2
|
| 132 |
+
9 11 10 1
|
| 133 |
+
10 11 14 1
|
| 134 |
+
11 12 11 1
|
| 135 |
+
12 12 13 2
|
| 136 |
+
13 14 16 1
|
| 137 |
+
14 14 15 1
|
| 138 |
+
15 10 3 am
|
| 139 |
+
16 18 17 1
|
| 140 |
+
17 18 21 1
|
| 141 |
+
18 19 18 1
|
| 142 |
+
19 19 20 2
|
| 143 |
+
20 17 12 am
|
| 144 |
+
21 23 22 1
|
| 145 |
+
22 23 26 1
|
| 146 |
+
23 24 23 1
|
| 147 |
+
24 24 25 2
|
| 148 |
+
25 26 27 1
|
| 149 |
+
26 27 28 1
|
| 150 |
+
27 28 29 1
|
| 151 |
+
28 29 30 ar
|
| 152 |
+
29 30 32 ar
|
| 153 |
+
30 30 31 ar
|
| 154 |
+
31 22 19 am
|
| 155 |
+
32 45 46 1
|
| 156 |
+
33 46 49 1
|
| 157 |
+
34 46 47 1
|
| 158 |
+
35 47 48 2
|
| 159 |
+
36 49 50 1
|
| 160 |
+
37 34 33 1
|
| 161 |
+
38 34 35 1
|
| 162 |
+
39 40 34 1
|
| 163 |
+
40 35 36 1
|
| 164 |
+
41 36 37 1
|
| 165 |
+
42 37 38 1
|
| 166 |
+
43 38 39 1
|
| 167 |
+
44 39 42 1
|
| 168 |
+
45 39 43 1
|
| 169 |
+
46 39 44 1
|
| 170 |
+
47 40 41 2
|
| 171 |
+
48 33 24 am
|
| 172 |
+
49 40 45 am
|
| 173 |
+
50 1 51 1
|
| 174 |
+
51 1 52 1
|
| 175 |
+
52 1 53 1
|
| 176 |
+
53 2 54 1
|
| 177 |
+
54 5 55 1
|
| 178 |
+
55 5 56 1
|
| 179 |
+
56 6 57 1
|
| 180 |
+
57 6 58 1
|
| 181 |
+
58 9 59 1
|
| 182 |
+
59 9 60 1
|
| 183 |
+
60 10 61 1
|
| 184 |
+
61 11 62 1
|
| 185 |
+
62 14 63 1
|
| 186 |
+
63 15 64 1
|
| 187 |
+
64 16 65 1
|
| 188 |
+
65 16 66 1
|
| 189 |
+
66 16 67 1
|
| 190 |
+
67 17 68 1
|
| 191 |
+
68 18 69 1
|
| 192 |
+
69 21 70 1
|
| 193 |
+
70 21 71 1
|
| 194 |
+
71 21 72 1
|
| 195 |
+
72 22 73 1
|
| 196 |
+
73 23 74 1
|
| 197 |
+
74 26 75 1
|
| 198 |
+
75 26 76 1
|
| 199 |
+
76 27 77 1
|
| 200 |
+
77 27 78 1
|
| 201 |
+
78 28 79 1
|
| 202 |
+
79 28 80 1
|
| 203 |
+
80 29 81 1
|
| 204 |
+
81 31 82 1
|
| 205 |
+
82 31 83 1
|
| 206 |
+
83 32 84 1
|
| 207 |
+
84 32 85 1
|
| 208 |
+
85 33 86 1
|
| 209 |
+
86 34 87 1
|
| 210 |
+
87 35 88 1
|
| 211 |
+
88 35 89 1
|
| 212 |
+
89 36 90 1
|
| 213 |
+
90 36 91 1
|
| 214 |
+
91 37 92 1
|
| 215 |
+
92 37 93 1
|
| 216 |
+
93 38 94 1
|
| 217 |
+
94 38 95 1
|
| 218 |
+
95 42 96 1
|
| 219 |
+
96 42 97 1
|
| 220 |
+
97 42 98 1
|
| 221 |
+
98 43 99 1
|
| 222 |
+
99 43 100 1
|
| 223 |
+
100 43 101 1
|
| 224 |
+
101 44 102 1
|
| 225 |
+
102 44 103 1
|
| 226 |
+
103 44 104 1
|
| 227 |
+
104 45 105 1
|
| 228 |
+
105 46 106 1
|
| 229 |
+
106 47 107 1
|
| 230 |
+
107 49 108 1
|
| 231 |
+
108 49 109 1
|
| 232 |
+
109 50 110 1
|
| 233 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 234 |
+
1 GLN 1
|
| 235 |
+
|
1kne/1kne_ligand.sdf
ADDED
|
@@ -0,0 +1,223 @@
|
|
|
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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 |
+
1kne_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
109108 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.5120 33.8360 2.6060 N 0 3 0 0 0
|
| 6 |
+
-1.8500 33.1840 2.7120 C 0 0 0 0 0
|
| 7 |
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-1.8500 32.0810 3.7720 C 0 0 0 0 0
|
| 8 |
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-1.6490 32.3990 4.9430 O 0 0 0 0 0
|
| 9 |
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-2.2660 32.5940 1.3530 C 0 0 0 0 0
|
| 10 |
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-3.7810 32.1160 1.2990 C 0 0 0 0 0
|
| 11 |
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-4.7450 33.2830 1.2790 C 0 0 0 0 0
|
| 12 |
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-4.7760 34.0630 0.3180 O 0 0 0 0 0
|
| 13 |
+
-5.5440 33.4140 2.3390 N 0 0 0 0 0
|
| 14 |
+
-2.0400 30.8190 3.3810 N 0 0 0 0 0
|
| 15 |
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-2.0800 29.7340 4.3640 C 0 0 0 0 0
|
| 16 |
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-1.1380 28.5590 4.1270 C 0 0 0 0 0
|
| 17 |
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-0.4710 28.4950 3.0890 O 0 0 0 0 0
|
| 18 |
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-3.4850 29.1230 4.4710 C 0 0 0 0 0
|
| 19 |
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-3.6980 28.2350 3.3660 O 0 0 0 0 0
|
| 20 |
+
-4.5530 30.2070 4.4490 C 0 0 0 0 0
|
| 21 |
+
-1.1170 27.6320 5.0820 N 0 0 0 0 0
|
| 22 |
+
-0.2870 26.4440 4.9770 C 0 0 0 0 0
|
| 23 |
+
-0.6120 25.3290 5.9700 C 0 0 0 0 0
|
| 24 |
+
-1.0800 25.6030 7.0760 O 0 0 0 0 0
|
| 25 |
+
1.1720 26.8250 5.0930 C 0 0 0 0 0
|
| 26 |
+
-0.3730 24.0910 5.5480 N 0 0 0 0 0
|
| 27 |
+
-0.5880 22.9230 6.3810 C 0 0 0 0 0
|
| 28 |
+
0.4990 22.8160 7.4450 C 0 0 0 0 0
|
| 29 |
+
1.6680 23.0280 7.1150 O 0 0 0 0 0
|
| 30 |
+
-0.5680 21.6420 5.5100 C 0 0 0 0 0
|
| 31 |
+
-0.9720 20.2980 6.2760 C 0 0 0 0 0
|
| 32 |
+
-0.9130 19.0260 5.3100 C 0 0 0 0 0
|
| 33 |
+
-1.5460 17.8390 5.8890 N 0 0 0 0 0
|
| 34 |
+
-2.8610 17.7030 6.0720 C 0 0 0 0 0
|
| 35 |
+
-3.6870 18.6790 5.7230 N 0 0 0 0 0
|
| 36 |
+
-3.3550 16.5910 6.5980 N 0 0 0 0 0
|
| 37 |
+
0.1340 22.5210 8.6870 N 0 0 0 0 0
|
| 38 |
+
1.1260 22.3880 9.7500 C 0 0 0 0 0
|
| 39 |
+
0.7080 23.1880 11.0030 C 0 0 0 0 0
|
| 40 |
+
1.8180 23.1750 12.1490 C 0 0 0 0 0
|
| 41 |
+
1.3840 23.9800 13.4580 C 0 0 0 0 0
|
| 42 |
+
0.9020 25.4650 13.1480 C 0 0 0 0 0
|
| 43 |
+
0.5000 26.1820 14.4150 N 0 3 0 0 0
|
| 44 |
+
1.3340 20.9290 10.1490 C 0 0 0 0 0
|
| 45 |
+
0.3780 20.2960 10.6020 O 0 0 0 0 0
|
| 46 |
+
1.7460 26.1740 15.2560 C 0 0 0 0 0
|
| 47 |
+
0.0680 27.5340 13.9460 C 0 0 0 0 0
|
| 48 |
+
-0.6130 25.3520 14.9750 C 0 0 0 0 0
|
| 49 |
+
2.5510 20.4140 9.9960 N 0 0 0 0 0
|
| 50 |
+
2.8490 19.0190 10.3370 C 0 0 0 0 0
|
| 51 |
+
3.2310 18.7600 11.7930 C 0 0 0 0 0
|
| 52 |
+
3.1180 19.6930 12.6210 O 0 0 0 0 0
|
| 53 |
+
3.9670 18.4770 9.4200 C 0 0 0 0 0
|
| 54 |
+
5.1110 19.3190 9.4450 O 0 0 0 0 0
|
| 55 |
+
-0.5456 34.5645 1.8928 H 0 0 0 0 0
|
| 56 |
+
-0.2645 34.2497 3.5049 H 0 0 0 0 0
|
| 57 |
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0.1856 33.1380 2.3481 H 0 0 0 0 0
|
| 58 |
+
-2.5672 33.9483 3.0112 H 0 0 0 0 0
|
| 59 |
+
-1.6420 31.7185 1.1736 H 0 0 0 0 0
|
| 60 |
+
-2.1458 33.3794 0.6068 H 0 0 0 0 0
|
| 61 |
+
-3.9828 31.5231 2.1911 H 0 0 0 0 0
|
| 62 |
+
-3.9240 31.5408 0.3842 H 0 0 0 0 0
|
| 63 |
+
-6.2152 34.1809 2.3800 H 0 0 0 0 0
|
| 64 |
+
-5.4838 32.7473 3.1086 H 0 0 0 0 0
|
| 65 |
+
-2.1582 30.6086 2.3900 H 0 0 0 0 0
|
| 66 |
+
-1.7572 30.2462 5.2704 H 0 0 0 0 0
|
| 67 |
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-3.5561 28.5816 5.4144 H 0 0 0 0 0
|
| 68 |
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-4.5756 27.8512 3.4299 H 0 0 0 0 0
|
| 69 |
+
-4.3998 30.8833 5.2900 H 0 0 0 0 0
|
| 70 |
+
-4.4835 30.7649 3.5152 H 0 0 0 0 0
|
| 71 |
+
-5.5379 29.7465 4.5262 H 0 0 0 0 0
|
| 72 |
+
-1.6992 27.7590 5.9098 H 0 0 0 0 0
|
| 73 |
+
-0.5092 26.0263 3.9951 H 0 0 0 0 0
|
| 74 |
+
1.4302 27.5173 4.2916 H 0 0 0 0 0
|
| 75 |
+
1.3460 27.3023 6.0574 H 0 0 0 0 0
|
| 76 |
+
1.7876 25.9290 5.0133 H 0 0 0 0 0
|
| 77 |
+
-0.0239 23.9570 4.5990 H 0 0 0 0 0
|
| 78 |
+
-1.5579 23.0250 6.8678 H 0 0 0 0 0
|
| 79 |
+
0.4578 21.5117 5.1654 H 0 0 0 0 0
|
| 80 |
+
-1.3043 21.7873 4.7196 H 0 0 0 0 0
|
| 81 |
+
-1.9935 20.4047 6.6411 H 0 0 0 0 0
|
| 82 |
+
-0.2662 20.1425 7.0919 H 0 0 0 0 0
|
| 83 |
+
0.1366 18.7906 5.1342 H 0 0 0 0 0
|
| 84 |
+
-1.4513 19.2774 4.3961 H 0 0 0 0 0
|
| 85 |
+
-0.9428 17.0662 6.1706 H 0 0 0 0 0
|
| 86 |
+
-3.3182 19.5372 5.3132 H 0 0 0 0 0
|
| 87 |
+
-4.3616 16.4929 6.7305 H 0 0 0 0 0
|
| 88 |
+
-2.7285 15.8335 6.8702 H 0 0 0 0 0
|
| 89 |
+
-0.8539 22.3853 8.9017 H 0 0 0 0 0
|
| 90 |
+
2.0605 22.7858 9.3543 H 0 0 0 0 0
|
| 91 |
+
-0.1925 22.7257 11.4073 H 0 0 0 0 0
|
| 92 |
+
0.5551 24.2239 10.7002 H 0 0 0 0 0
|
| 93 |
+
2.7109 23.6548 11.7482 H 0 0 0 0 0
|
| 94 |
+
1.9797 22.1369 12.4392 H 0 0 0 0 0
|
| 95 |
+
2.2546 24.0442 14.1107 H 0 0 0 0 0
|
| 96 |
+
0.5472 23.4484 13.9111 H 0 0 0 0 0
|
| 97 |
+
0.0388 25.4200 12.4839 H 0 0 0 0 0
|
| 98 |
+
1.7252 26.0094 12.6854 H 0 0 0 0 0
|
| 99 |
+
2.0474 25.1440 15.4468 H 0 0 0 0 0
|
| 100 |
+
2.5436 26.6951 14.7265 H 0 0 0 0 0
|
| 101 |
+
1.5473 26.6770 16.2023 H 0 0 0 0 0
|
| 102 |
+
0.9004 28.0256 13.4424 H 0 0 0 0 0
|
| 103 |
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|
| 104 |
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|
| 105 |
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|
| 106 |
+
-0.2482 24.3444 15.1746 H 0 0 0 0 0
|
| 107 |
+
-0.9686 25.8014 15.9022 H 0 0 0 0 0
|
| 108 |
+
3.2976 21.0057 9.6314 H 0 0 0 0 0
|
| 109 |
+
1.9071 18.4929 10.1819 H 0 0 0 0 0
|
| 110 |
+
3.5952 17.7814 12.1057 H 0 0 0 0 0
|
| 111 |
+
3.5884 18.4374 8.3986 H 0 0 0 0 0
|
| 112 |
+
4.2570 17.4881 9.7749 H 0 0 0 0 0
|
| 113 |
+
5.7864 18.9566 8.8669 H 0 0 0 0 0
|
| 114 |
+
2 1 1 0 0 0
|
| 115 |
+
2 5 1 0 0 0
|
| 116 |
+
3 2 1 0 0 0
|
| 117 |
+
3 4 2 0 0 0
|
| 118 |
+
5 6 1 0 0 0
|
| 119 |
+
6 7 1 0 0 0
|
| 120 |
+
7 9 1 0 0 0
|
| 121 |
+
7 8 2 0 0 0
|
| 122 |
+
11 10 1 0 0 0
|
| 123 |
+
11 14 1 0 0 0
|
| 124 |
+
12 11 1 0 0 0
|
| 125 |
+
12 13 2 0 0 0
|
| 126 |
+
14 16 1 0 0 0
|
| 127 |
+
14 15 1 0 0 0
|
| 128 |
+
10 3 1 0 0 0
|
| 129 |
+
18 17 1 0 0 0
|
| 130 |
+
18 21 1 0 0 0
|
| 131 |
+
19 18 1 0 0 0
|
| 132 |
+
19 20 2 0 0 0
|
| 133 |
+
17 12 1 0 0 0
|
| 134 |
+
23 22 1 0 0 0
|
| 135 |
+
23 26 1 0 0 0
|
| 136 |
+
24 23 1 0 0 0
|
| 137 |
+
24 25 2 0 0 0
|
| 138 |
+
26 27 1 0 0 0
|
| 139 |
+
27 28 1 0 0 0
|
| 140 |
+
28 29 1 0 0 0
|
| 141 |
+
29 30 1 0 0 0
|
| 142 |
+
30 32 1 0 0 0
|
| 143 |
+
30 31 2 0 0 0
|
| 144 |
+
22 19 1 0 0 0
|
| 145 |
+
45 46 1 0 0 0
|
| 146 |
+
46 49 1 0 0 0
|
| 147 |
+
46 47 1 0 0 0
|
| 148 |
+
47 48 2 0 0 0
|
| 149 |
+
49 50 1 0 0 0
|
| 150 |
+
34 33 1 0 0 0
|
| 151 |
+
34 35 1 0 0 0
|
| 152 |
+
40 34 1 0 0 0
|
| 153 |
+
35 36 1 0 0 0
|
| 154 |
+
36 37 1 0 0 0
|
| 155 |
+
37 38 1 0 0 0
|
| 156 |
+
38 39 1 0 0 0
|
| 157 |
+
39 42 1 0 0 0
|
| 158 |
+
39 43 1 0 0 0
|
| 159 |
+
39 44 1 0 0 0
|
| 160 |
+
40 41 2 0 0 0
|
| 161 |
+
33 24 1 0 0 0
|
| 162 |
+
40 45 1 0 0 0
|
| 163 |
+
1 51 1 0 0 0
|
| 164 |
+
1 52 1 0 0 0
|
| 165 |
+
1 53 1 0 0 0
|
| 166 |
+
2 54 1 0 0 0
|
| 167 |
+
5 55 1 0 0 0
|
| 168 |
+
5 56 1 0 0 0
|
| 169 |
+
6 57 1 0 0 0
|
| 170 |
+
6 58 1 0 0 0
|
| 171 |
+
9 59 1 0 0 0
|
| 172 |
+
9 60 1 0 0 0
|
| 173 |
+
10 61 1 0 0 0
|
| 174 |
+
11 62 1 0 0 0
|
| 175 |
+
14 63 1 0 0 0
|
| 176 |
+
15 64 1 0 0 0
|
| 177 |
+
16 65 1 0 0 0
|
| 178 |
+
16 66 1 0 0 0
|
| 179 |
+
16 67 1 0 0 0
|
| 180 |
+
17 68 1 0 0 0
|
| 181 |
+
18 69 1 0 0 0
|
| 182 |
+
21 70 1 0 0 0
|
| 183 |
+
21 71 1 0 0 0
|
| 184 |
+
21 72 1 0 0 0
|
| 185 |
+
22 73 1 0 0 0
|
| 186 |
+
23 74 1 0 0 0
|
| 187 |
+
26 75 1 0 0 0
|
| 188 |
+
26 76 1 0 0 0
|
| 189 |
+
27 77 1 0 0 0
|
| 190 |
+
27 78 1 0 0 0
|
| 191 |
+
28 79 1 0 0 0
|
| 192 |
+
28 80 1 0 0 0
|
| 193 |
+
29 81 1 0 0 0
|
| 194 |
+
31 82 1 0 0 0
|
| 195 |
+
32 83 1 0 0 0
|
| 196 |
+
32 84 1 0 0 0
|
| 197 |
+
33 85 1 0 0 0
|
| 198 |
+
34 86 1 0 0 0
|
| 199 |
+
35 87 1 0 0 0
|
| 200 |
+
35 88 1 0 0 0
|
| 201 |
+
36 89 1 0 0 0
|
| 202 |
+
36 90 1 0 0 0
|
| 203 |
+
37 91 1 0 0 0
|
| 204 |
+
37 92 1 0 0 0
|
| 205 |
+
38 93 1 0 0 0
|
| 206 |
+
38 94 1 0 0 0
|
| 207 |
+
42 95 1 0 0 0
|
| 208 |
+
42 96 1 0 0 0
|
| 209 |
+
42 97 1 0 0 0
|
| 210 |
+
43 98 1 0 0 0
|
| 211 |
+
43 99 1 0 0 0
|
| 212 |
+
43100 1 0 0 0
|
| 213 |
+
44101 1 0 0 0
|
| 214 |
+
44102 1 0 0 0
|
| 215 |
+
44103 1 0 0 0
|
| 216 |
+
45104 1 0 0 0
|
| 217 |
+
46105 1 0 0 0
|
| 218 |
+
47106 1 0 0 0
|
| 219 |
+
49107 1 0 0 0
|
| 220 |
+
49108 1 0 0 0
|
| 221 |
+
50109 1 0 0 0
|
| 222 |
+
M END
|
| 223 |
+
$$$$
|
1kne/1kne_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,452 @@
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
| 1 |
+
ATOM 1 C GLU A 1 -5.030 26.328 8.385 1.00 83.19 C
|
| 2 |
+
ATOM 2 CA GLU A 1 -5.335 25.168 7.441 1.00 80.05 C
|
| 3 |
+
ATOM 3 CB GLU A 1 -6.173 25.658 6.259 1.00 70.93 C
|
| 4 |
+
ATOM 4 CD GLU A 1 -6.240 26.982 4.092 1.00 61.36 C
|
| 5 |
+
ATOM 5 CG GLU A 1 -5.392 26.492 5.254 1.00 63.13 C
|
| 6 |
+
ATOM 6 N GLU A 1 -6.019 24.085 8.141 1.00 77.16 N
|
| 7 |
+
ATOM 7 O GLU A 1 -5.903 26.771 9.135 1.00 77.29 O
|
| 8 |
+
ATOM 8 OE1 GLU A 1 -7.466 26.725 4.084 1.00 63.10 O
|
| 9 |
+
ATOM 9 OE2 GLU A 1 -5.674 27.628 3.181 1.00 59.44 O
|
| 10 |
+
ATOM 10 C TYR A 2 -2.691 29.027 8.333 1.00 90.40 C
|
| 11 |
+
ATOM 11 CA TYR A 2 -3.192 27.866 9.184 1.00 91.27 C
|
| 12 |
+
ATOM 12 CB TYR A 2 -2.072 27.375 10.107 1.00 88.44 C
|
| 13 |
+
ATOM 13 CD1 TYR A 2 -3.189 26.689 12.267 1.00 75.98 C
|
| 14 |
+
ATOM 14 CD2 TYR A 2 -2.270 24.979 10.873 1.00 77.54 C
|
| 15 |
+
ATOM 15 CE1 TYR A 2 -3.600 25.728 13.184 1.00 79.42 C
|
| 16 |
+
ATOM 16 CE2 TYR A 2 -2.677 24.011 11.785 1.00 77.99 C
|
| 17 |
+
ATOM 17 CG TYR A 2 -2.518 26.329 11.099 1.00 82.30 C
|
| 18 |
+
ATOM 18 CZ TYR A 2 -3.340 24.394 12.935 1.00 79.35 C
|
| 19 |
+
ATOM 19 N TYR A 2 -3.681 26.777 8.348 1.00 89.78 N
|
| 20 |
+
ATOM 20 O TYR A 2 -2.213 28.823 7.214 1.00 88.45 O
|
| 21 |
+
ATOM 21 OH TYR A 2 -3.746 23.439 13.841 1.00 63.66 O
|
| 22 |
+
ATOM 22 C ALA A 3 -0.953 31.689 8.279 1.00 91.61 C
|
| 23 |
+
ATOM 23 CA ALA A 3 -2.437 31.432 8.035 1.00 91.60 C
|
| 24 |
+
ATOM 24 CB ALA A 3 -3.259 32.654 8.439 1.00 88.30 C
|
| 25 |
+
ATOM 25 N ALA A 3 -2.893 30.250 8.762 1.00 90.39 N
|
| 26 |
+
ATOM 26 O ALA A 3 -0.486 31.631 9.420 1.00 90.21 O
|
| 27 |
+
ATOM 27 C VAL A 4 1.372 33.749 7.306 1.00 91.24 C
|
| 28 |
+
ATOM 28 CA VAL A 4 1.162 32.237 7.259 1.00 92.52 C
|
| 29 |
+
ATOM 29 CB VAL A 4 1.919 31.631 6.056 1.00 90.10 C
|
| 30 |
+
ATOM 30 CG1 VAL A 4 3.418 31.913 6.163 1.00 76.55 C
|
| 31 |
+
ATOM 31 CG2 VAL A 4 1.660 30.129 5.964 1.00 74.15 C
|
| 32 |
+
ATOM 32 N VAL A 4 -0.264 31.938 7.200 1.00 91.06 N
|
| 33 |
+
ATOM 33 O VAL A 4 0.755 34.492 6.538 1.00 88.99 O
|
| 34 |
+
ATOM 34 C GLU A 5 3.568 36.079 7.367 1.00 90.80 C
|
| 35 |
+
ATOM 35 CA GLU A 5 2.419 35.704 8.298 1.00 91.99 C
|
| 36 |
+
ATOM 36 CB GLU A 5 2.762 36.087 9.740 1.00 90.45 C
|
| 37 |
+
ATOM 37 CD GLU A 5 3.213 37.957 11.399 1.00 80.12 C
|
| 38 |
+
ATOM 38 CG GLU A 5 2.969 37.580 9.946 1.00 84.29 C
|
| 39 |
+
ATOM 39 N GLU A 5 2.107 34.280 8.205 1.00 92.00 N
|
| 40 |
+
ATOM 40 O GLU A 5 3.502 37.091 6.667 1.00 88.30 O
|
| 41 |
+
ATOM 41 OE1 GLU A 5 2.361 37.639 12.260 1.00 82.27 O
|
| 42 |
+
ATOM 42 OE2 GLU A 5 4.265 38.575 11.679 1.00 81.55 O
|
| 43 |
+
ATOM 43 C LYS A 6 6.701 34.395 6.465 1.00 92.11 C
|
| 44 |
+
ATOM 44 CA LYS A 6 5.833 35.632 6.678 1.00 91.92 C
|
| 45 |
+
ATOM 45 CB LYS A 6 6.634 36.719 7.395 1.00 89.90 C
|
| 46 |
+
ATOM 46 CD LYS A 6 8.534 38.370 7.335 1.00 76.27 C
|
| 47 |
+
ATOM 47 CE LYS A 6 9.630 38.995 6.483 1.00 70.91 C
|
| 48 |
+
ATOM 48 CG LYS A 6 7.793 37.275 6.580 1.00 79.98 C
|
| 49 |
+
ATOM 49 N LYS A 6 4.625 35.305 7.430 1.00 91.58 N
|
| 50 |
+
ATOM 50 NZ LYS A 6 10.321 40.109 7.199 1.00 61.79 N
|
| 51 |
+
ATOM 51 O LYS A 6 6.669 33.462 7.271 1.00 91.31 O
|
| 52 |
+
ATOM 52 C ILE A 7 9.809 33.862 5.444 1.00 91.40 C
|
| 53 |
+
ATOM 53 CA ILE A 7 8.454 33.336 4.979 1.00 92.23 C
|
| 54 |
+
ATOM 54 CB ILE A 7 8.507 32.967 3.479 1.00 89.85 C
|
| 55 |
+
ATOM 55 CD1 ILE A 7 6.798 31.065 3.633 1.00 69.51 C
|
| 56 |
+
ATOM 56 CG1 ILE A 7 7.156 32.410 3.017 1.00 72.49 C
|
| 57 |
+
ATOM 57 CG2 ILE A 7 9.634 31.966 3.208 1.00 69.65 C
|
| 58 |
+
ATOM 58 N ILE A 7 7.420 34.330 5.247 1.00 91.34 N
|
| 59 |
+
ATOM 59 O ILE A 7 10.233 34.947 5.038 1.00 89.56 O
|
| 60 |
+
ATOM 60 C ILE A 8 13.002 32.984 6.333 1.00 91.89 C
|
| 61 |
+
ATOM 61 CA ILE A 8 11.770 33.611 6.979 1.00 92.47 C
|
| 62 |
+
ATOM 62 CB ILE A 8 11.745 33.306 8.493 1.00 90.85 C
|
| 63 |
+
ATOM 63 CD1 ILE A 8 10.325 33.565 10.612 1.00 73.38 C
|
| 64 |
+
ATOM 64 CG1 ILE A 8 10.500 33.923 9.142 1.00 77.87 C
|
| 65 |
+
ATOM 65 CG2 ILE A 8 13.022 33.812 9.169 1.00 75.96 C
|
| 66 |
+
ATOM 66 N ILE A 8 10.564 33.127 6.316 1.00 92.31 N
|
| 67 |
+
ATOM 67 O ILE A 8 14.070 33.600 6.286 1.00 90.40 O
|
| 68 |
+
ATOM 68 C ASP A 9 13.533 29.903 4.319 1.00 91.92 C
|
| 69 |
+
ATOM 69 CA ASP A 9 13.995 30.976 5.302 1.00 91.60 C
|
| 70 |
+
ATOM 70 CB ASP A 9 14.811 30.340 6.430 1.00 90.54 C
|
| 71 |
+
ATOM 71 CG ASP A 9 16.276 30.159 6.074 1.00 86.07 C
|
| 72 |
+
ATOM 72 N ASP A 9 12.859 31.714 5.846 1.00 91.42 N
|
| 73 |
+
ATOM 73 O ASP A 9 12.351 29.560 4.276 1.00 91.39 O
|
| 74 |
+
ATOM 74 OD1 ASP A 9 16.649 30.373 4.899 1.00 83.20 O
|
| 75 |
+
ATOM 75 OD2 ASP A 9 17.064 29.799 6.974 1.00 84.16 O
|
| 76 |
+
ATOM 76 C ARG A 10 15.414 27.407 2.607 1.00 92.24 C
|
| 77 |
+
ATOM 77 CA ARG A 10 14.275 28.421 2.575 1.00 92.51 C
|
| 78 |
+
ATOM 78 CB ARG A 10 14.148 29.023 1.173 1.00 90.99 C
|
| 79 |
+
ATOM 79 CD ARG A 10 13.970 28.629 -1.308 1.00 81.09 C
|
| 80 |
+
ATOM 80 CG ARG A 10 13.959 27.991 0.074 1.00 84.53 C
|
| 81 |
+
ATOM 81 CZ ARG A 10 14.776 27.003 -2.988 1.00 77.09 C
|
| 82 |
+
ATOM 82 N ARG A 10 14.479 29.469 3.568 1.00 92.28 N
|
| 83 |
+
ATOM 83 NE ARG A 10 13.787 27.637 -2.362 1.00 74.55 N
|
| 84 |
+
ATOM 84 NH1 ARG A 10 16.043 27.247 -2.674 1.00 52.68 N
|
| 85 |
+
ATOM 85 NH2 ARG A 10 14.495 26.117 -3.932 1.00 49.04 N
|
| 86 |
+
ATOM 86 O ARG A 10 16.573 27.775 2.812 1.00 90.99 O
|
| 87 |
+
ATOM 87 C ARG A 11 15.778 23.967 1.427 1.00 92.06 C
|
| 88 |
+
ATOM 88 CA ARG A 11 16.212 25.109 2.339 1.00 92.01 C
|
| 89 |
+
ATOM 89 CB ARG A 11 16.552 24.569 3.730 1.00 91.02 C
|
| 90 |
+
ATOM 90 CD ARG A 11 15.797 23.268 5.750 1.00 86.80 C
|
| 91 |
+
ATOM 91 CG ARG A 11 15.492 23.643 4.307 1.00 88.15 C
|
| 92 |
+
ATOM 92 CZ ARG A 11 14.693 22.001 7.565 1.00 81.98 C
|
| 93 |
+
ATOM 93 N ARG A 11 15.176 26.133 2.426 1.00 91.92 N
|
| 94 |
+
ATOM 94 NE ARG A 11 14.817 22.324 6.280 1.00 83.82 N
|
| 95 |
+
ATOM 95 NH1 ARG A 11 15.489 22.542 8.479 1.00 73.20 N
|
| 96 |
+
ATOM 96 NH2 ARG A 11 13.767 21.131 7.938 1.00 71.05 N
|
| 97 |
+
ATOM 97 O ARG A 11 14.586 23.794 1.164 1.00 91.36 O
|
| 98 |
+
ATOM 98 C VAL A 12 17.001 20.802 0.859 1.00 90.07 C
|
| 99 |
+
ATOM 99 CA VAL A 12 16.484 21.998 0.062 1.00 90.94 C
|
| 100 |
+
ATOM 100 CB VAL A 12 17.183 22.065 -1.314 1.00 88.97 C
|
| 101 |
+
ATOM 101 CG1 VAL A 12 16.927 20.788 -2.113 1.00 79.98 C
|
| 102 |
+
ATOM 102 CG2 VAL A 12 16.709 23.291 -2.094 1.00 79.03 C
|
| 103 |
+
ATOM 103 N VAL A 12 16.686 23.224 0.827 1.00 91.02 N
|
| 104 |
+
ATOM 104 O VAL A 12 18.171 20.765 1.246 1.00 87.75 O
|
| 105 |
+
ATOM 105 C ARG A 13 15.991 17.569 1.150 1.00 87.70 C
|
| 106 |
+
ATOM 106 CA ARG A 13 16.498 18.799 1.896 1.00 87.61 C
|
| 107 |
+
ATOM 107 CB ARG A 13 15.936 18.816 3.320 1.00 84.47 C
|
| 108 |
+
ATOM 108 CD ARG A 13 15.919 17.799 5.623 1.00 71.01 C
|
| 109 |
+
ATOM 109 CG ARG A 13 16.543 17.764 4.234 1.00 74.47 C
|
| 110 |
+
ATOM 110 CZ ARG A 13 13.738 17.262 6.658 1.00 65.33 C
|
| 111 |
+
ATOM 111 N ARG A 13 16.143 20.024 1.189 1.00 88.03 N
|
| 112 |
+
ATOM 112 NE ARG A 13 14.575 17.230 5.624 1.00 66.16 N
|
| 113 |
+
ATOM 113 NH1 ARG A 13 14.095 17.838 7.801 1.00 55.74 N
|
| 114 |
+
ATOM 114 NH2 ARG A 13 12.537 16.714 6.551 1.00 50.94 N
|
| 115 |
+
ATOM 115 O ARG A 13 14.785 17.419 0.939 1.00 85.79 O
|
| 116 |
+
ATOM 116 C LYS A 14 15.910 15.707 -1.238 1.00 86.87 C
|
| 117 |
+
ATOM 117 CA LYS A 14 16.716 15.402 0.021 1.00 87.34 C
|
| 118 |
+
ATOM 118 CB LYS A 14 15.957 14.405 0.900 1.00 84.94 C
|
| 119 |
+
ATOM 119 CD LYS A 14 15.961 12.885 2.906 1.00 74.92 C
|
| 120 |
+
ATOM 120 CE LYS A 14 16.731 12.430 4.139 1.00 69.77 C
|
| 121 |
+
ATOM 121 CG LYS A 14 16.750 13.909 2.100 1.00 78.63 C
|
| 122 |
+
ATOM 122 N LYS A 14 17.009 16.622 0.767 1.00 88.05 N
|
| 123 |
+
ATOM 123 NZ LYS A 14 15.931 11.484 4.974 1.00 63.09 N
|
| 124 |
+
ATOM 124 O LYS A 14 14.912 15.041 -1.520 1.00 84.00 O
|
| 125 |
+
ATOM 125 C GLY A 15 14.227 17.831 -3.074 1.00 86.81 C
|
| 126 |
+
ATOM 126 CA GLY A 15 15.547 17.106 -3.251 1.00 87.64 C
|
| 127 |
+
ATOM 127 N GLY A 15 16.179 16.752 -1.990 1.00 87.77 N
|
| 128 |
+
ATOM 128 O GLY A 15 13.538 18.128 -4.053 1.00 83.92 O
|
| 129 |
+
ATOM 129 C MET A 16 12.832 20.132 -0.974 1.00 91.00 C
|
| 130 |
+
ATOM 130 CA MET A 16 12.592 18.755 -1.587 1.00 90.63 C
|
| 131 |
+
ATOM 131 CB MET A 16 11.711 17.917 -0.659 1.00 87.75 C
|
| 132 |
+
ATOM 132 CE MET A 16 11.310 15.051 1.081 1.00 63.59 C
|
| 133 |
+
ATOM 133 CG MET A 16 11.281 16.588 -1.258 1.00 75.77 C
|
| 134 |
+
ATOM 134 N MET A 16 13.857 18.074 -1.849 1.00 90.55 N
|
| 135 |
+
ATOM 135 O MET A 16 13.721 20.296 -0.136 1.00 89.65 O
|
| 136 |
+
ATOM 136 SD MET A 16 10.138 15.660 -0.163 1.00 67.25 S
|
| 137 |
+
ATOM 137 C VAL A 17 11.291 22.546 0.319 1.00 92.17 C
|
| 138 |
+
ATOM 138 CA VAL A 17 12.150 22.384 -0.932 1.00 91.93 C
|
| 139 |
+
ATOM 139 CB VAL A 17 11.725 23.410 -2.007 1.00 90.61 C
|
| 140 |
+
ATOM 140 CG1 VAL A 17 11.832 24.834 -1.466 1.00 84.42 C
|
| 141 |
+
ATOM 141 CG2 VAL A 17 12.574 23.247 -3.266 1.00 84.42 C
|
| 142 |
+
ATOM 142 N VAL A 17 12.048 21.016 -1.428 1.00 91.63 N
|
| 143 |
+
ATOM 143 O VAL A 17 10.128 22.136 0.340 1.00 91.40 O
|
| 144 |
+
ATOM 144 C GLU A 18 11.281 25.014 2.879 1.00 92.67 C
|
| 145 |
+
ATOM 145 CA GLU A 18 11.114 23.536 2.542 1.00 92.28 C
|
| 146 |
+
ATOM 146 CB GLU A 18 11.605 22.671 3.707 1.00 91.12 C
|
| 147 |
+
ATOM 147 CD GLU A 18 11.890 20.334 4.659 1.00 84.64 C
|
| 148 |
+
ATOM 148 CG GLU A 18 11.423 21.177 3.483 1.00 86.19 C
|
| 149 |
+
ATOM 149 N GLU A 18 11.821 23.190 1.313 1.00 92.09 N
|
| 150 |
+
ATOM 150 O GLU A 18 12.304 25.620 2.552 1.00 92.22 O
|
| 151 |
+
ATOM 151 OE1 GLU A 18 12.750 20.803 5.439 1.00 82.31 O
|
| 152 |
+
ATOM 152 OE2 GLU A 18 11.393 19.195 4.801 1.00 82.10 O
|
| 153 |
+
ATOM 153 C TYR A 19 10.086 27.036 5.362 1.00 92.96 C
|
| 154 |
+
ATOM 154 CA TYR A 19 10.302 26.919 3.859 1.00 92.80 C
|
| 155 |
+
ATOM 155 CB TYR A 19 9.239 27.733 3.114 1.00 92.26 C
|
| 156 |
+
ATOM 156 CD1 TYR A 19 10.316 28.879 1.137 1.00 90.03 C
|
| 157 |
+
ATOM 157 CD2 TYR A 19 8.933 26.973 0.728 1.00 90.04 C
|
| 158 |
+
ATOM 158 CE1 TYR A 19 10.558 29.004 -0.227 1.00 89.81 C
|
| 159 |
+
ATOM 159 CE2 TYR A 19 9.169 27.089 -0.638 1.00 89.73 C
|
| 160 |
+
ATOM 160 CG TYR A 19 9.500 27.863 1.634 1.00 91.53 C
|
| 161 |
+
ATOM 161 CZ TYR A 19 9.982 28.106 -1.105 1.00 89.37 C
|
| 162 |
+
ATOM 162 N TYR A 19 10.270 25.525 3.433 1.00 92.32 N
|
| 163 |
+
ATOM 163 O TYR A 19 9.298 26.286 5.943 1.00 92.53 O
|
| 164 |
+
ATOM 164 OH TYR A 19 10.218 28.225 -2.456 1.00 85.19 O
|
| 165 |
+
ATOM 165 C TYR A 20 9.589 29.313 7.576 1.00 93.23 C
|
| 166 |
+
ATOM 166 CA TYR A 20 10.607 28.192 7.418 1.00 93.45 C
|
| 167 |
+
ATOM 167 CB TYR A 20 11.927 28.586 8.085 1.00 92.52 C
|
| 168 |
+
ATOM 168 CD1 TYR A 20 11.479 27.375 10.256 1.00 86.98 C
|
| 169 |
+
ATOM 169 CD2 TYR A 20 12.251 29.634 10.358 1.00 87.16 C
|
| 170 |
+
ATOM 170 CE1 TYR A 20 11.436 27.321 11.645 1.00 87.79 C
|
| 171 |
+
ATOM 171 CE2 TYR A 20 12.212 29.590 11.748 1.00 88.07 C
|
| 172 |
+
ATOM 172 CG TYR A 20 11.886 28.531 9.593 1.00 90.27 C
|
| 173 |
+
ATOM 173 CZ TYR A 20 11.805 28.431 12.381 1.00 86.99 C
|
| 174 |
+
ATOM 174 N TYR A 20 10.820 27.875 6.010 1.00 93.02 N
|
| 175 |
+
ATOM 175 O TYR A 20 9.791 30.420 7.071 1.00 92.55 O
|
| 176 |
+
ATOM 176 OH TYR A 20 11.765 28.382 13.757 1.00 80.16 O
|
| 177 |
+
ATOM 177 C LEU A 21 7.220 30.620 9.678 1.00 93.49 C
|
| 178 |
+
ATOM 178 CA LEU A 21 7.425 29.962 8.317 1.00 93.60 C
|
| 179 |
+
ATOM 179 CB LEU A 21 6.171 29.178 7.924 1.00 92.25 C
|
| 180 |
+
ATOM 180 CD1 LEU A 21 4.950 27.623 6.382 1.00 76.75 C
|
| 181 |
+
ATOM 181 CD2 LEU A 21 6.549 29.317 5.445 1.00 77.58 C
|
| 182 |
+
ATOM 182 CG LEU A 21 6.249 28.387 6.617 1.00 86.28 C
|
| 183 |
+
ATOM 183 N LEU A 21 8.592 29.087 8.333 1.00 93.27 N
|
| 184 |
+
ATOM 184 O LEU A 21 7.415 29.985 10.715 1.00 92.72 O
|
| 185 |
+
ATOM 185 C LYS A 22 4.666 32.446 10.670 1.00 93.95 C
|
| 186 |
+
ATOM 186 CA LYS A 22 6.189 32.475 10.751 1.00 93.99 C
|
| 187 |
+
ATOM 187 CB LYS A 22 6.682 33.920 10.849 1.00 92.56 C
|
| 188 |
+
ATOM 188 CD LYS A 22 6.184 34.187 13.302 1.00 82.64 C
|
| 189 |
+
ATOM 189 CE LYS A 22 5.538 35.064 14.366 1.00 77.57 C
|
| 190 |
+
ATOM 190 CG LYS A 22 5.963 34.749 11.903 1.00 85.59 C
|
| 191 |
+
ATOM 191 N LYS A 22 6.790 31.806 9.601 1.00 94.02 N
|
| 192 |
+
ATOM 192 NZ LYS A 22 4.059 34.869 14.421 1.00 69.83 N
|
| 193 |
+
ATOM 193 O LYS A 22 4.077 33.016 9.749 1.00 93.10 O
|
| 194 |
+
ATOM 194 C TRP A 23 1.922 32.854 12.127 1.00 92.20 C
|
| 195 |
+
ATOM 195 CA TRP A 23 2.620 31.611 11.585 1.00 93.55 C
|
| 196 |
+
ATOM 196 CB TRP A 23 2.214 30.383 12.405 1.00 91.36 C
|
| 197 |
+
ATOM 197 CD1 TRP A 23 3.928 28.472 12.412 1.00 75.06 C
|
| 198 |
+
ATOM 198 CD2 TRP A 23 2.345 28.288 10.840 1.00 78.09 C
|
| 199 |
+
ATOM 199 CE2 TRP A 23 3.217 27.183 10.734 1.00 83.08 C
|
| 200 |
+
ATOM 200 CE3 TRP A 23 1.266 28.389 9.951 1.00 76.84 C
|
| 201 |
+
ATOM 201 CG TRP A 23 2.818 29.099 11.920 1.00 83.45 C
|
| 202 |
+
ATOM 202 CH2 TRP A 23 1.981 26.307 8.916 1.00 75.69 C
|
| 203 |
+
ATOM 203 CZ2 TRP A 23 3.044 26.184 9.774 1.00 76.99 C
|
| 204 |
+
ATOM 204 CZ3 TRP A 23 1.095 27.394 8.995 1.00 76.65 C
|
| 205 |
+
ATOM 205 N TRP A 23 4.069 31.781 11.599 1.00 92.32 N
|
| 206 |
+
ATOM 206 NE1 TRP A 23 4.174 27.319 11.705 1.00 79.25 N
|
| 207 |
+
ATOM 207 O TRP A 23 2.401 33.479 13.076 1.00 90.38 O
|
| 208 |
+
ATOM 208 C LYS A 24 -0.624 34.174 13.294 1.00 93.67 C
|
| 209 |
+
ATOM 209 CA LYS A 24 -0.007 34.402 11.916 1.00 93.68 C
|
| 210 |
+
ATOM 210 CB LYS A 24 -1.100 34.740 10.902 1.00 92.44 C
|
| 211 |
+
ATOM 211 CD LYS A 24 -2.779 36.413 10.053 1.00 83.89 C
|
| 212 |
+
ATOM 212 CE LYS A 24 -3.446 37.760 10.294 1.00 78.41 C
|
| 213 |
+
ATOM 213 CG LYS A 24 -1.807 36.060 11.172 1.00 86.82 C
|
| 214 |
+
ATOM 214 N LYS A 24 0.752 33.233 11.482 1.00 93.69 N
|
| 215 |
+
ATOM 215 NZ LYS A 24 -4.281 38.181 9.130 1.00 71.53 N
|
| 216 |
+
ATOM 216 O LYS A 24 -1.364 33.210 13.497 1.00 92.83 O
|
| 217 |
+
ATOM 217 C GLY A 25 -0.072 34.131 16.523 1.00 91.85 C
|
| 218 |
+
ATOM 218 CA GLY A 25 -0.849 35.020 15.571 1.00 91.99 C
|
| 219 |
+
ATOM 219 N GLY A 25 -0.267 35.079 14.240 1.00 92.13 N
|
| 220 |
+
ATOM 220 O GLY A 25 -0.485 33.926 17.666 1.00 90.35 O
|
| 221 |
+
ATOM 221 C TYR A 26 3.116 33.332 17.104 1.00 92.51 C
|
| 222 |
+
ATOM 222 CA TYR A 26 1.724 32.747 16.892 1.00 92.91 C
|
| 223 |
+
ATOM 223 CB TYR A 26 1.833 31.342 16.295 1.00 92.11 C
|
| 224 |
+
ATOM 224 CD1 TYR A 26 0.138 29.753 17.286 1.00 86.95 C
|
| 225 |
+
ATOM 225 CD2 TYR A 26 -0.339 30.739 15.163 1.00 86.81 C
|
| 226 |
+
ATOM 226 CE1 TYR A 26 -1.070 29.065 17.247 1.00 86.83 C
|
| 227 |
+
ATOM 227 CE2 TYR A 26 -1.550 30.055 15.112 1.00 85.99 C
|
| 228 |
+
ATOM 228 CG TYR A 26 0.520 30.598 16.247 1.00 90.11 C
|
| 229 |
+
ATOM 229 CZ TYR A 26 -1.906 29.222 16.157 1.00 84.71 C
|
| 230 |
+
ATOM 230 N TYR A 26 0.922 33.610 16.031 1.00 92.80 N
|
| 231 |
+
ATOM 231 O TYR A 26 3.613 34.087 16.266 1.00 91.45 O
|
| 232 |
+
ATOM 232 OH TYR A 26 -3.103 28.544 16.112 1.00 83.49 O
|
| 233 |
+
ATOM 233 C PRO A 27 6.181 32.876 17.571 1.00 92.78 C
|
| 234 |
+
ATOM 234 CA PRO A 27 5.136 33.579 18.433 1.00 92.97 C
|
| 235 |
+
ATOM 235 CB PRO A 27 5.365 33.285 19.917 1.00 91.84 C
|
| 236 |
+
ATOM 236 CD PRO A 27 3.315 32.099 19.367 1.00 87.24 C
|
| 237 |
+
ATOM 237 CG PRO A 27 4.570 32.048 20.188 1.00 88.47 C
|
| 238 |
+
ATOM 238 N PRO A 27 3.778 33.082 18.196 1.00 92.64 N
|
| 239 |
+
ATOM 239 O PRO A 27 5.884 31.857 16.941 1.00 91.93 O
|
| 240 |
+
ATOM 240 C GLU A 28 8.801 31.515 17.150 1.00 93.96 C
|
| 241 |
+
ATOM 241 CA GLU A 28 8.380 32.915 16.716 1.00 93.81 C
|
| 242 |
+
ATOM 242 CB GLU A 28 9.585 33.861 16.749 1.00 91.31 C
|
| 243 |
+
ATOM 243 CD GLU A 28 10.574 36.083 16.018 1.00 75.64 C
|
| 244 |
+
ATOM 244 CG GLU A 28 9.346 35.187 16.043 1.00 79.04 C
|
| 245 |
+
ATOM 245 N GLU A 28 7.303 33.429 17.557 1.00 93.53 N
|
| 246 |
+
ATOM 246 O GLU A 28 9.301 30.731 16.341 1.00 93.20 O
|
| 247 |
+
ATOM 247 OE1 GLU A 28 11.614 35.704 16.602 1.00 74.57 O
|
| 248 |
+
ATOM 248 OE2 GLU A 28 10.494 37.174 15.410 1.00 73.24 O
|
| 249 |
+
ATOM 249 C THR A 29 8.108 28.835 18.302 1.00 93.26 C
|
| 250 |
+
ATOM 250 CA THR A 29 8.933 29.929 18.974 1.00 93.91 C
|
| 251 |
+
ATOM 251 CB THR A 29 8.757 29.844 20.501 1.00 92.29 C
|
| 252 |
+
ATOM 252 CG2 THR A 29 9.731 30.773 21.219 1.00 79.63 C
|
| 253 |
+
ATOM 253 N THR A 29 8.554 31.244 18.470 1.00 94.03 N
|
| 254 |
+
ATOM 254 O THR A 29 8.470 27.657 18.355 1.00 91.54 O
|
| 255 |
+
ATOM 255 OG1 THR A 29 7.417 30.219 20.844 1.00 81.78 O
|
| 256 |
+
ATOM 256 C GLU A 30 6.448 28.142 15.503 1.00 94.32 C
|
| 257 |
+
ATOM 257 CA GLU A 30 6.182 28.234 17.002 1.00 94.40 C
|
| 258 |
+
ATOM 258 CB GLU A 30 4.716 28.591 17.255 1.00 93.26 C
|
| 259 |
+
ATOM 259 CD GLU A 30 4.362 27.167 19.329 1.00 83.45 C
|
| 260 |
+
ATOM 260 CG GLU A 30 4.319 28.561 18.724 1.00 88.20 C
|
| 261 |
+
ATOM 261 N GLU A 30 7.065 29.210 17.635 1.00 94.53 N
|
| 262 |
+
ATOM 262 O GLU A 30 5.707 27.477 14.774 1.00 93.23 O
|
| 263 |
+
ATOM 263 OE1 GLU A 30 3.979 26.195 18.640 1.00 81.21 O
|
| 264 |
+
ATOM 264 OE2 GLU A 30 4.783 27.047 20.502 1.00 80.60 O
|
| 265 |
+
ATOM 265 C ASN A 31 8.199 27.331 13.284 1.00 92.85 C
|
| 266 |
+
ATOM 266 CA ASN A 31 7.828 28.765 13.647 1.00 93.94 C
|
| 267 |
+
ATOM 267 CB ASN A 31 8.990 29.711 13.330 1.00 92.56 C
|
| 268 |
+
ATOM 268 CG ASN A 31 8.580 31.170 13.358 1.00 87.68 C
|
| 269 |
+
ATOM 269 N ASN A 31 7.442 28.881 15.049 1.00 93.32 N
|
| 270 |
+
ATOM 270 ND2 ASN A 31 9.550 32.062 13.200 1.00 86.78 N
|
| 271 |
+
ATOM 271 O ASN A 31 8.726 26.591 14.118 1.00 91.09 O
|
| 272 |
+
ATOM 272 OD1 ASN A 31 7.400 31.493 13.520 1.00 84.14 O
|
| 273 |
+
ATOM 273 C THR A 32 8.738 25.563 10.238 1.00 93.42 C
|
| 274 |
+
ATOM 274 CA THR A 32 8.302 25.594 11.700 1.00 93.42 C
|
| 275 |
+
ATOM 275 CB THR A 32 7.108 24.641 11.902 1.00 92.55 C
|
| 276 |
+
ATOM 276 CG2 THR A 32 6.643 24.643 13.354 1.00 88.02 C
|
| 277 |
+
ATOM 277 N THR A 32 7.969 26.953 12.112 1.00 93.43 N
|
| 278 |
+
ATOM 278 O THR A 32 8.424 26.477 9.472 1.00 92.80 O
|
| 279 |
+
ATOM 279 OG1 THR A 32 6.023 25.061 11.065 1.00 89.01 O
|
| 280 |
+
ATOM 280 C TRP A 33 8.667 23.417 7.828 1.00 91.60 C
|
| 281 |
+
ATOM 281 CA TRP A 33 9.797 24.208 8.480 1.00 92.99 C
|
| 282 |
+
ATOM 282 CB TRP A 33 11.097 23.400 8.432 1.00 91.30 C
|
| 283 |
+
ATOM 283 CD1 TRP A 33 12.889 24.184 10.092 1.00 78.60 C
|
| 284 |
+
ATOM 284 CD2 TRP A 33 13.090 25.051 8.038 1.00 81.81 C
|
| 285 |
+
ATOM 285 CE2 TRP A 33 14.129 25.561 8.848 1.00 86.98 C
|
| 286 |
+
ATOM 286 CE3 TRP A 33 13.012 25.456 6.699 1.00 82.84 C
|
| 287 |
+
ATOM 287 CG TRP A 33 12.310 24.173 8.855 1.00 86.42 C
|
| 288 |
+
ATOM 288 CH2 TRP A 33 14.984 26.837 7.046 1.00 78.44 C
|
| 289 |
+
ATOM 289 CZ2 TRP A 33 15.084 26.457 8.360 1.00 79.92 C
|
| 290 |
+
ATOM 290 CZ3 TRP A 33 13.962 26.348 6.216 1.00 80.34 C
|
| 291 |
+
ATOM 291 N TRP A 33 9.461 24.559 9.856 1.00 92.07 N
|
| 292 |
+
ATOM 292 NE1 TRP A 33 13.985 25.016 10.095 1.00 82.82 N
|
| 293 |
+
ATOM 293 O TRP A 33 8.200 22.420 8.382 1.00 89.29 O
|
| 294 |
+
ATOM 294 C GLU A 34 7.531 22.806 4.609 1.00 92.24 C
|
| 295 |
+
ATOM 295 CA GLU A 34 7.163 23.126 6.055 1.00 92.53 C
|
| 296 |
+
ATOM 296 CB GLU A 34 5.897 23.986 6.099 1.00 91.35 C
|
| 297 |
+
ATOM 297 CD GLU A 34 4.922 22.971 8.214 1.00 83.09 C
|
| 298 |
+
ATOM 298 CG GLU A 34 5.374 24.237 7.506 1.00 86.69 C
|
| 299 |
+
ATOM 299 N GLU A 34 8.263 23.796 6.743 1.00 92.56 N
|
| 300 |
+
ATOM 300 O GLU A 34 8.098 23.645 3.906 1.00 91.24 O
|
| 301 |
+
ATOM 301 OE1 GLU A 34 4.522 22.002 7.529 1.00 81.55 O
|
| 302 |
+
ATOM 302 OE2 GLU A 34 4.968 22.946 9.464 1.00 79.33 O
|
| 303 |
+
ATOM 303 C PRO A 35 6.572 22.145 1.762 1.00 91.66 C
|
| 304 |
+
ATOM 304 CA PRO A 35 7.424 21.267 2.675 1.00 91.54 C
|
| 305 |
+
ATOM 305 CB PRO A 35 7.009 19.799 2.563 1.00 90.21 C
|
| 306 |
+
ATOM 306 CD PRO A 35 6.483 20.593 4.801 1.00 84.86 C
|
| 307 |
+
ATOM 307 CG PRO A 35 6.166 19.547 3.773 1.00 86.31 C
|
| 308 |
+
ATOM 308 N PRO A 35 7.225 21.567 4.095 1.00 91.30 N
|
| 309 |
+
ATOM 309 O PRO A 35 5.433 22.474 2.102 1.00 90.90 O
|
| 310 |
+
ATOM 310 C GLU A 36 5.121 22.954 -0.702 1.00 90.62 C
|
| 311 |
+
ATOM 311 CA GLU A 36 6.494 23.457 -0.265 1.00 91.19 C
|
| 312 |
+
ATOM 312 CB GLU A 36 7.387 23.677 -1.489 1.00 89.78 C
|
| 313 |
+
ATOM 313 CD GLU A 36 7.757 24.935 -3.664 1.00 82.80 C
|
| 314 |
+
ATOM 314 CG GLU A 36 6.847 24.710 -2.467 1.00 84.45 C
|
| 315 |
+
ATOM 315 N GLU A 36 7.123 22.529 0.670 1.00 91.09 N
|
| 316 |
+
ATOM 316 O GLU A 36 4.206 23.749 -0.928 1.00 89.19 O
|
| 317 |
+
ATOM 317 OE1 GLU A 36 8.261 23.944 -4.237 1.00 82.21 O
|
| 318 |
+
ATOM 318 OE2 GLU A 36 7.967 26.113 -4.031 1.00 81.77 O
|
| 319 |
+
ATOM 319 C ASN A 37 2.556 21.267 -0.279 1.00 89.34 C
|
| 320 |
+
ATOM 320 CA ASN A 37 3.671 21.064 -1.300 1.00 89.17 C
|
| 321 |
+
ATOM 321 CB ASN A 37 3.842 19.576 -1.611 1.00 86.80 C
|
| 322 |
+
ATOM 322 CG ASN A 37 4.345 18.785 -0.419 1.00 76.13 C
|
| 323 |
+
ATOM 323 N ASN A 37 4.931 21.640 -0.840 1.00 89.56 N
|
| 324 |
+
ATOM 324 ND2 ASN A 37 4.301 17.462 -0.524 1.00 66.62 N
|
| 325 |
+
ATOM 325 O ASN A 37 1.375 21.126 -0.605 1.00 87.72 O
|
| 326 |
+
ATOM 326 OD1 ASN A 37 4.770 19.359 0.587 1.00 67.72 O
|
| 327 |
+
ATOM 327 C ASN A 38 1.431 23.308 2.040 1.00 88.73 C
|
| 328 |
+
ATOM 328 CA ASN A 38 1.871 21.847 2.010 1.00 88.97 C
|
| 329 |
+
ATOM 329 CB ASN A 38 2.395 21.422 3.384 1.00 86.70 C
|
| 330 |
+
ATOM 330 CG ASN A 38 2.389 19.918 3.571 1.00 78.92 C
|
| 331 |
+
ATOM 331 N ASN A 38 2.879 21.612 0.982 1.00 88.89 N
|
| 332 |
+
ATOM 332 ND2 ASN A 38 2.963 19.456 4.676 1.00 73.50 N
|
| 333 |
+
ATOM 333 O ASN A 38 0.529 23.673 2.796 1.00 87.14 O
|
| 334 |
+
ATOM 334 OD1 ASN A 38 1.873 19.177 2.730 1.00 74.49 O
|
| 335 |
+
ATOM 335 C LEU A 39 1.032 26.068 0.247 1.00 88.27 C
|
| 336 |
+
ATOM 336 CA LEU A 39 1.950 25.536 1.344 1.00 89.87 C
|
| 337 |
+
ATOM 337 CB LEU A 39 3.292 26.271 1.304 1.00 88.08 C
|
| 338 |
+
ATOM 338 CD1 LEU A 39 5.577 26.720 2.233 1.00 77.64 C
|
| 339 |
+
ATOM 339 CD2 LEU A 39 3.682 26.160 3.781 1.00 78.91 C
|
| 340 |
+
ATOM 340 CG LEU A 39 4.292 25.916 2.405 1.00 83.61 C
|
| 341 |
+
ATOM 341 N LEU A 39 2.150 24.098 1.201 1.00 89.70 N
|
| 342 |
+
ATOM 342 O LEU A 39 1.134 25.652 -0.909 1.00 85.23 O
|
| 343 |
+
ATOM 343 C ASP A 40 -0.534 29.169 -0.162 1.00 87.68 C
|
| 344 |
+
ATOM 344 CA ASP A 40 -0.755 27.665 -0.307 1.00 89.70 C
|
| 345 |
+
ATOM 345 CB ASP A 40 -2.227 27.325 -0.071 1.00 85.67 C
|
| 346 |
+
ATOM 346 CG ASP A 40 -3.139 27.840 -1.170 1.00 75.34 C
|
| 347 |
+
ATOM 347 N ASP A 40 0.097 26.919 0.615 1.00 90.19 N
|
| 348 |
+
ATOM 348 O ASP A 40 -1.464 29.910 0.162 1.00 83.38 O
|
| 349 |
+
ATOM 349 OD1 ASP A 40 -2.643 28.162 -2.272 1.00 66.91 O
|
| 350 |
+
ATOM 350 OD2 ASP A 40 -4.362 27.929 -0.934 1.00 73.14 O
|
| 351 |
+
ATOM 351 C CYS A 41 2.035 31.467 -0.977 1.00 87.55 C
|
| 352 |
+
ATOM 352 CA CYS A 41 0.973 31.034 0.026 1.00 88.61 C
|
| 353 |
+
ATOM 353 CB CYS A 41 1.468 31.289 1.449 1.00 85.70 C
|
| 354 |
+
ATOM 354 N CYS A 41 0.629 29.627 -0.151 1.00 88.44 N
|
| 355 |
+
ATOM 355 O CYS A 41 3.097 31.959 -0.590 1.00 83.19 O
|
| 356 |
+
ATOM 356 SG CYS A 41 2.829 30.213 1.952 1.00 84.06 S
|
| 357 |
+
ATOM 357 C GLN A 42 3.180 32.956 -3.367 1.00 89.18 C
|
| 358 |
+
ATOM 358 CA GLN A 42 2.721 31.502 -3.372 1.00 88.88 C
|
| 359 |
+
ATOM 359 CB GLN A 42 2.094 31.153 -4.723 1.00 84.45 C
|
| 360 |
+
ATOM 360 CD GLN A 42 3.209 28.888 -4.894 1.00 67.14 C
|
| 361 |
+
ATOM 361 CG GLN A 42 1.904 29.659 -4.946 1.00 71.35 C
|
| 362 |
+
ATOM 362 N GLN A 42 1.780 31.243 -2.287 1.00 88.24 N
|
| 363 |
+
ATOM 363 NE2 GLN A 42 3.130 27.610 -4.534 1.00 54.61 N
|
| 364 |
+
ATOM 364 O GLN A 42 4.329 33.252 -3.703 1.00 87.13 O
|
| 365 |
+
ATOM 365 OE1 GLN A 42 4.281 29.434 -5.175 1.00 63.61 O
|
| 366 |
+
ATOM 366 C ASP A 43 3.753 35.529 -1.906 1.00 90.52 C
|
| 367 |
+
ATOM 367 CA ASP A 43 2.625 35.283 -2.906 1.00 89.92 C
|
| 368 |
+
ATOM 368 CB ASP A 43 1.401 36.120 -2.535 1.00 86.63 C
|
| 369 |
+
ATOM 369 CG ASP A 43 0.350 36.153 -3.631 1.00 74.71 C
|
| 370 |
+
ATOM 370 N ASP A 43 2.277 33.866 -2.967 1.00 89.75 N
|
| 371 |
+
ATOM 371 O ASP A 43 4.688 36.281 -2.190 1.00 89.26 O
|
| 372 |
+
ATOM 372 OD1 ASP A 43 0.688 35.898 -4.807 1.00 65.47 O
|
| 373 |
+
ATOM 373 OD2 ASP A 43 -0.825 36.441 -3.317 1.00 71.10 O
|
| 374 |
+
ATOM 374 C LEU A 44 6.023 34.460 -0.177 1.00 90.77 C
|
| 375 |
+
ATOM 375 CA LEU A 44 4.702 35.081 0.262 1.00 91.37 C
|
| 376 |
+
ATOM 376 CB LEU A 44 4.241 34.451 1.579 1.00 89.71 C
|
| 377 |
+
ATOM 377 CD1 LEU A 44 2.674 34.351 3.533 1.00 77.58 C
|
| 378 |
+
ATOM 378 CD2 LEU A 44 3.313 36.571 2.554 1.00 78.69 C
|
| 379 |
+
ATOM 379 CG LEU A 44 3.033 35.102 2.256 1.00 84.46 C
|
| 380 |
+
ATOM 380 N LEU A 44 3.682 34.917 -0.767 1.00 90.66 N
|
| 381 |
+
ATOM 381 O LEU A 44 7.094 35.011 0.089 1.00 89.13 O
|
| 382 |
+
ATOM 382 C ILE A 45 7.796 33.532 -2.347 1.00 90.28 C
|
| 383 |
+
ATOM 383 CA ILE A 45 7.104 32.619 -1.338 1.00 91.03 C
|
| 384 |
+
ATOM 384 CB ILE A 45 6.762 31.261 -1.991 1.00 89.25 C
|
| 385 |
+
ATOM 385 CD1 ILE A 45 5.793 28.943 -1.488 1.00 77.97 C
|
| 386 |
+
ATOM 386 CG1 ILE A 45 6.339 30.246 -0.923 1.00 81.93 C
|
| 387 |
+
ATOM 387 CG2 ILE A 45 7.949 30.737 -2.803 1.00 81.30 C
|
| 388 |
+
ATOM 388 N ILE A 45 5.910 33.276 -0.818 1.00 90.22 N
|
| 389 |
+
ATOM 389 O ILE A 45 9.018 33.695 -2.309 1.00 88.68 O
|
| 390 |
+
ATOM 390 C GLN A 46 8.221 36.293 -3.654 1.00 90.08 C
|
| 391 |
+
ATOM 391 CA GLN A 46 7.591 35.060 -4.294 1.00 90.25 C
|
| 392 |
+
ATOM 392 CB GLN A 46 6.507 35.480 -5.287 1.00 87.43 C
|
| 393 |
+
ATOM 393 CD GLN A 46 4.931 34.780 -7.141 1.00 72.24 C
|
| 394 |
+
ATOM 394 CG GLN A 46 6.078 34.370 -6.237 1.00 76.28 C
|
| 395 |
+
ATOM 395 N GLN A 46 7.040 34.165 -3.282 1.00 89.84 N
|
| 396 |
+
ATOM 396 NE2 GLN A 46 4.344 33.810 -7.833 1.00 63.27 N
|
| 397 |
+
ATOM 397 O GLN A 46 9.283 36.749 -4.083 1.00 88.73 O
|
| 398 |
+
ATOM 398 OE1 GLN A 46 4.576 35.961 -7.218 1.00 70.10 O
|
| 399 |
+
ATOM 399 C GLN A 47 9.498 37.628 -1.310 1.00 89.49 C
|
| 400 |
+
ATOM 400 CA GLN A 47 8.148 37.969 -1.933 1.00 89.90 C
|
| 401 |
+
ATOM 401 CB GLN A 47 7.178 38.452 -0.853 1.00 86.52 C
|
| 402 |
+
ATOM 402 CD GLN A 47 5.006 39.634 -0.316 1.00 69.81 C
|
| 403 |
+
ATOM 403 CG GLN A 47 5.988 39.230 -1.398 1.00 73.92 C
|
| 404 |
+
ATOM 404 N GLN A 47 7.592 36.821 -2.645 1.00 89.63 N
|
| 405 |
+
ATOM 405 NE2 GLN A 47 3.800 40.018 -0.723 1.00 59.41 N
|
| 406 |
+
ATOM 406 O GLN A 47 10.438 38.423 -1.378 1.00 87.66 O
|
| 407 |
+
ATOM 407 OE1 GLN A 47 5.326 39.601 0.876 1.00 67.14 O
|
| 408 |
+
ATOM 408 C TYR A 48 11.849 35.961 -1.053 1.00 88.59 C
|
| 409 |
+
ATOM 409 CA TYR A 48 10.744 36.090 -0.011 1.00 90.29 C
|
| 410 |
+
ATOM 410 CB TYR A 48 10.535 34.748 0.696 1.00 88.47 C
|
| 411 |
+
ATOM 411 CD1 TYR A 48 12.421 34.589 2.370 1.00 79.97 C
|
| 412 |
+
ATOM 412 CD2 TYR A 48 12.412 33.071 0.525 1.00 81.45 C
|
| 413 |
+
ATOM 413 CE1 TYR A 48 13.599 34.019 2.842 1.00 84.95 C
|
| 414 |
+
ATOM 414 CE2 TYR A 48 13.590 32.494 0.988 1.00 84.73 C
|
| 415 |
+
ATOM 415 CG TYR A 48 11.811 34.124 1.206 1.00 85.08 C
|
| 416 |
+
ATOM 416 CZ TYR A 48 14.174 32.974 2.145 1.00 84.40 C
|
| 417 |
+
ATOM 417 N TYR A 48 9.501 36.547 -0.622 1.00 89.30 N
|
| 418 |
+
ATOM 418 O TYR A 48 12.970 36.430 -0.840 1.00 86.18 O
|
| 419 |
+
ATOM 419 OH TYR A 48 15.340 32.405 2.608 1.00 75.44 O
|
| 420 |
+
ATOM 420 C GLU A 49 13.069 36.340 -3.846 1.00 88.75 C
|
| 421 |
+
ATOM 421 CA GLU A 49 12.580 35.025 -3.245 1.00 88.91 C
|
| 422 |
+
ATOM 422 CB GLU A 49 12.004 34.126 -4.343 1.00 86.53 C
|
| 423 |
+
ATOM 423 CD GLU A 49 12.897 31.877 -3.568 1.00 74.52 C
|
| 424 |
+
ATOM 424 CG GLU A 49 11.668 32.719 -3.873 1.00 77.93 C
|
| 425 |
+
ATOM 425 N GLU A 49 11.588 35.258 -2.201 1.00 88.87 N
|
| 426 |
+
ATOM 426 O GLU A 49 14.254 36.485 -4.154 1.00 87.23 O
|
| 427 |
+
ATOM 427 OE1 GLU A 49 14.005 32.233 -4.028 1.00 72.71 O
|
| 428 |
+
ATOM 428 OE2 GLU A 49 12.750 30.854 -2.864 1.00 69.21 O
|
| 429 |
+
ATOM 429 C ALA A 50 13.456 39.321 -3.596 1.00 87.99 C
|
| 430 |
+
ATOM 430 CA ALA A 50 12.527 38.554 -4.534 1.00 88.49 C
|
| 431 |
+
ATOM 431 CB ALA A 50 11.270 39.373 -4.818 1.00 86.99 C
|
| 432 |
+
ATOM 432 N ALA A 50 12.172 37.253 -3.972 1.00 88.49 N
|
| 433 |
+
ATOM 433 O ALA A 50 14.285 40.115 -4.046 1.00 86.45 O
|
| 434 |
+
ATOM 434 C SER A 51 15.472 39.251 -1.124 1.00 83.96 C
|
| 435 |
+
ATOM 435 CA SER A 51 14.078 39.852 -1.261 1.00 86.16 C
|
| 436 |
+
ATOM 436 CB SER A 51 13.371 39.837 0.095 1.00 83.46 C
|
| 437 |
+
ATOM 437 N SER A 51 13.288 39.135 -2.256 1.00 86.80 N
|
| 438 |
+
ATOM 438 O SER A 51 16.328 39.808 -0.432 1.00 79.69 O
|
| 439 |
+
ATOM 439 OG SER A 51 13.419 38.544 0.673 1.00 72.95 O
|
| 440 |
+
ATOM 440 C ARG A 52 18.066 38.406 -3.003 1.00 77.72 C
|
| 441 |
+
ATOM 441 CA ARG A 52 17.202 37.808 -1.898 1.00 80.52 C
|
| 442 |
+
ATOM 442 CB ARG A 52 17.152 36.285 -2.039 1.00 75.51 C
|
| 443 |
+
ATOM 443 CD ARG A 52 17.017 34.071 -0.845 1.00 66.28 C
|
| 444 |
+
ATOM 444 CG ARG A 52 16.726 35.563 -0.770 1.00 68.18 C
|
| 445 |
+
ATOM 445 CZ ARG A 52 18.928 32.556 -0.435 1.00 62.23 C
|
| 446 |
+
ATOM 446 N ARG A 52 15.855 38.369 -1.925 1.00 81.37 N
|
| 447 |
+
ATOM 447 NE ARG A 52 18.370 33.762 -0.389 1.00 60.04 N
|
| 448 |
+
ATOM 448 NH1 ARG A 52 18.259 31.517 -0.920 1.00 51.17 N
|
| 449 |
+
ATOM 449 NH2 ARG A 52 20.166 32.388 0.007 1.00 46.19 N
|
| 450 |
+
ATOM 450 O ARG A 52 19.233 38.735 -2.777 1.00 73.40 O
|
| 451 |
+
TER 451 ARG A 52
|
| 452 |
+
END
|
1kne/1kne_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,878 @@
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| 1 |
+
ATOM 1 C GLU A 23 -4.794 26.227 8.540 1.00 0.00 C
|
| 2 |
+
ATOM 2 CA GLU A 23 -5.192 25.068 7.610 1.00 0.00 C
|
| 3 |
+
ATOM 3 CB GLU A 23 -4.976 23.707 8.319 1.00 0.00 C
|
| 4 |
+
ATOM 4 CD GLU A 23 -3.333 22.160 9.548 1.00 0.00 C
|
| 5 |
+
ATOM 5 CG GLU A 23 -3.462 23.352 8.626 1.00 0.00 C
|
| 6 |
+
ATOM 6 N GLU A 23 -4.484 25.091 6.300 1.00 0.00 N
|
| 7 |
+
ATOM 7 O GLU A 23 -5.618 26.626 9.359 1.00 0.00 O
|
| 8 |
+
ATOM 8 OE1 GLU A 23 -2.188 21.810 9.911 1.00 0.00 O
|
| 9 |
+
ATOM 9 OE2 GLU A 23 -4.381 21.573 9.911 1.00 0.00 O
|
| 10 |
+
ATOM 10 HA GLU A 23 -6.134 25.186 7.413 1.00 0.00 H
|
| 11 |
+
ATOM 11 HB2 GLU A 23 -5.470 23.709 9.154 1.00 0.00 H
|
| 12 |
+
ATOM 12 HB3 GLU A 23 -5.354 23.005 7.767 1.00 0.00 H
|
| 13 |
+
ATOM 13 HG2 GLU A 23 -2.999 23.167 7.794 1.00 0.00 H
|
| 14 |
+
ATOM 14 HG3 GLU A 23 -3.026 24.119 9.029 1.00 0.00 H
|
| 15 |
+
ATOM 15 C TYR A 24 -2.637 29.078 8.490 1.00 0.00 C
|
| 16 |
+
ATOM 16 CA TYR A 24 -3.190 27.898 9.271 1.00 0.00 C
|
| 17 |
+
ATOM 17 CB TYR A 24 -2.144 27.500 10.335 1.00 0.00 C
|
| 18 |
+
ATOM 18 CD1 TYR A 24 -2.285 25.208 11.368 1.00 0.00 C
|
| 19 |
+
ATOM 19 CD2 TYR A 24 -3.484 27.001 12.405 1.00 0.00 C
|
| 20 |
+
ATOM 20 CE1 TYR A 24 -2.733 24.339 12.348 1.00 0.00 C
|
| 21 |
+
ATOM 21 CE2 TYR A 24 -3.941 26.144 13.387 1.00 0.00 C
|
| 22 |
+
ATOM 22 CG TYR A 24 -2.650 26.551 11.384 1.00 0.00 C
|
| 23 |
+
ATOM 23 CZ TYR A 24 -3.561 24.810 13.356 1.00 0.00 C
|
| 24 |
+
ATOM 24 N TYR A 24 -3.578 26.758 8.432 1.00 0.00 N
|
| 25 |
+
ATOM 25 O TYR A 24 -1.822 28.877 7.587 1.00 0.00 O
|
| 26 |
+
ATOM 26 OH TYR A 24 -4.004 23.944 14.335 1.00 0.00 O
|
| 27 |
+
ATOM 27 H TYR A 24 -2.970 26.481 7.890 1.00 0.00 H
|
| 28 |
+
ATOM 28 HA TYR A 24 -4.019 28.173 9.694 1.00 0.00 H
|
| 29 |
+
ATOM 29 HB2 TYR A 24 -1.384 27.095 9.889 1.00 0.00 H
|
| 30 |
+
ATOM 30 HB3 TYR A 24 -1.822 28.304 10.771 1.00 0.00 H
|
| 31 |
+
ATOM 31 HD1 TYR A 24 -1.733 24.890 10.690 1.00 0.00 H
|
| 32 |
+
ATOM 32 HD2 TYR A 24 -3.738 27.895 12.426 1.00 0.00 H
|
| 33 |
+
ATOM 33 HE1 TYR A 24 -2.480 23.444 12.331 1.00 0.00 H
|
| 34 |
+
ATOM 34 HE2 TYR A 24 -4.498 26.458 14.062 1.00 0.00 H
|
| 35 |
+
ATOM 35 HH TYR A 24 -3.836 23.153 14.107 1.00 0.00 H
|
| 36 |
+
ATOM 36 C ALA A 25 -1.087 31.704 8.335 1.00 0.00 C
|
| 37 |
+
ATOM 37 CA ALA A 25 -2.580 31.478 8.157 1.00 0.00 C
|
| 38 |
+
ATOM 38 CB ALA A 25 -3.350 32.713 8.648 1.00 0.00 C
|
| 39 |
+
ATOM 39 N ALA A 25 -3.059 30.286 8.843 1.00 0.00 N
|
| 40 |
+
ATOM 40 O ALA A 25 -0.609 31.682 9.468 1.00 0.00 O
|
| 41 |
+
ATOM 41 H ALA A 25 -3.621 30.437 9.476 1.00 0.00 H
|
| 42 |
+
ATOM 42 HA ALA A 25 -2.738 31.338 7.210 1.00 0.00 H
|
| 43 |
+
ATOM 43 HB1 ALA A 25 -3.025 33.502 8.186 1.00 0.00 H
|
| 44 |
+
ATOM 44 HB2 ALA A 25 -4.296 32.599 8.465 1.00 0.00 H
|
| 45 |
+
ATOM 45 HB3 ALA A 25 -3.216 32.820 9.603 1.00 0.00 H
|
| 46 |
+
ATOM 46 C VAL A 26 1.390 33.635 7.233 1.00 0.00 C
|
| 47 |
+
ATOM 47 CA VAL A 26 1.054 32.156 7.252 1.00 0.00 C
|
| 48 |
+
ATOM 48 CB VAL A 26 1.770 31.506 6.036 1.00 0.00 C
|
| 49 |
+
ATOM 49 CG1 VAL A 26 3.268 31.785 6.115 1.00 0.00 C
|
| 50 |
+
ATOM 50 CG2 VAL A 26 1.511 30.005 6.007 1.00 0.00 C
|
| 51 |
+
ATOM 51 N VAL A 26 -0.379 31.913 7.230 1.00 0.00 N
|
| 52 |
+
ATOM 52 O VAL A 26 0.872 34.361 6.382 1.00 0.00 O
|
| 53 |
+
ATOM 53 H VAL A 26 -0.722 31.917 6.441 1.00 0.00 H
|
| 54 |
+
ATOM 54 HA VAL A 26 1.364 31.758 8.080 1.00 0.00 H
|
| 55 |
+
ATOM 55 HB VAL A 26 1.418 31.891 5.218 1.00 0.00 H
|
| 56 |
+
ATOM 56 HG11 VAL A 26 3.714 31.379 5.355 1.00 0.00 H
|
| 57 |
+
ATOM 57 HG12 VAL A 26 3.420 32.743 6.104 1.00 0.00 H
|
| 58 |
+
ATOM 58 HG13 VAL A 26 3.624 31.411 6.936 1.00 0.00 H
|
| 59 |
+
ATOM 59 HG21 VAL A 26 1.963 29.613 5.244 1.00 0.00 H
|
| 60 |
+
ATOM 60 HG22 VAL A 26 1.847 29.603 6.823 1.00 0.00 H
|
| 61 |
+
ATOM 61 HG23 VAL A 26 0.557 29.842 5.936 1.00 0.00 H
|
| 62 |
+
ATOM 62 C GLU A 27 3.732 35.805 7.237 1.00 0.00 C
|
| 63 |
+
ATOM 63 CA GLU A 27 2.618 35.469 8.219 1.00 0.00 C
|
| 64 |
+
ATOM 64 CB GLU A 27 3.066 35.827 9.647 1.00 0.00 C
|
| 65 |
+
ATOM 65 CD GLU A 27 3.969 37.652 11.238 1.00 0.00 C
|
| 66 |
+
ATOM 66 CG GLU A 27 3.468 37.355 9.835 1.00 0.00 C
|
| 67 |
+
ATOM 67 N GLU A 27 2.231 34.071 8.160 1.00 0.00 N
|
| 68 |
+
ATOM 68 O GLU A 27 3.619 36.791 6.508 1.00 0.00 O
|
| 69 |
+
ATOM 69 OE1 GLU A 27 3.218 37.422 12.215 1.00 0.00 O
|
| 70 |
+
ATOM 70 OE2 GLU A 27 5.124 38.110 11.360 1.00 0.00 O
|
| 71 |
+
ATOM 71 H GLU A 27 2.588 33.573 8.763 1.00 0.00 H
|
| 72 |
+
ATOM 72 HA GLU A 27 1.841 35.993 7.970 1.00 0.00 H
|
| 73 |
+
ATOM 73 HB2 GLU A 27 2.349 35.612 10.264 1.00 0.00 H
|
| 74 |
+
ATOM 74 HB3 GLU A 27 3.823 35.271 9.887 1.00 0.00 H
|
| 75 |
+
ATOM 75 HG2 GLU A 27 4.156 37.587 9.192 1.00 0.00 H
|
| 76 |
+
ATOM 76 HG3 GLU A 27 2.700 37.915 9.643 1.00 0.00 H
|
| 77 |
+
ATOM 77 C LYS A 28 6.881 34.082 6.230 1.00 0.00 C
|
| 78 |
+
ATOM 78 CA LYS A 28 5.889 35.226 6.300 1.00 0.00 C
|
| 79 |
+
ATOM 79 CB LYS A 28 6.628 36.521 6.715 1.00 0.00 C
|
| 80 |
+
ATOM 80 CD LYS A 28 7.765 37.890 8.671 1.00 0.00 C
|
| 81 |
+
ATOM 81 CE LYS A 28 9.341 37.796 8.522 1.00 0.00 C
|
| 82 |
+
ATOM 82 CG LYS A 28 7.025 36.539 8.259 1.00 0.00 C
|
| 83 |
+
ATOM 83 N LYS A 28 4.780 34.988 7.209 1.00 0.00 N
|
| 84 |
+
ATOM 84 NZ LYS A 28 9.885 36.892 9.579 1.00 0.00 N
|
| 85 |
+
ATOM 85 O LYS A 28 6.928 33.262 7.149 1.00 0.00 O
|
| 86 |
+
ATOM 86 H LYS A 28 4.866 34.293 7.708 1.00 0.00 H
|
| 87 |
+
ATOM 87 HA LYS A 28 5.503 35.311 5.414 1.00 0.00 H
|
| 88 |
+
ATOM 88 HB2 LYS A 28 7.430 36.617 6.178 1.00 0.00 H
|
| 89 |
+
ATOM 89 HB3 LYS A 28 6.064 37.286 6.521 1.00 0.00 H
|
| 90 |
+
ATOM 90 HG2 LYS A 28 6.226 36.431 8.799 1.00 0.00 H
|
| 91 |
+
ATOM 91 HG3 LYS A 28 7.602 35.783 8.452 1.00 0.00 H
|
| 92 |
+
ATOM 92 HD2 LYS A 28 7.435 38.616 8.119 1.00 0.00 H
|
| 93 |
+
ATOM 93 HD3 LYS A 28 7.543 38.108 9.590 1.00 0.00 H
|
| 94 |
+
ATOM 94 HE2 LYS A 28 9.573 37.459 7.643 1.00 0.00 H
|
| 95 |
+
ATOM 95 HE3 LYS A 28 9.737 38.678 8.601 1.00 0.00 H
|
| 96 |
+
ATOM 96 HZ1 LYS A 28 10.774 36.928 9.572 1.00 0.00 H
|
| 97 |
+
ATOM 97 HZ2 LYS A 28 9.584 37.152 10.375 1.00 0.00 H
|
| 98 |
+
ATOM 98 HZ3 LYS A 28 9.621 36.057 9.420 1.00 0.00 H
|
| 99 |
+
ATOM 99 C ILE A 29 10.019 33.536 5.495 1.00 0.00 C
|
| 100 |
+
ATOM 100 CA ILE A 29 8.675 33.017 4.992 1.00 0.00 C
|
| 101 |
+
ATOM 101 CB ILE A 29 8.775 32.588 3.509 1.00 0.00 C
|
| 102 |
+
ATOM 102 CD1 ILE A 29 7.289 31.910 1.529 1.00 0.00 C
|
| 103 |
+
ATOM 103 CG1 ILE A 29 7.426 32.003 3.046 1.00 0.00 C
|
| 104 |
+
ATOM 104 CG2 ILE A 29 9.851 31.521 3.333 1.00 0.00 C
|
| 105 |
+
ATOM 105 N ILE A 29 7.654 34.032 5.152 1.00 0.00 N
|
| 106 |
+
ATOM 106 O ILE A 29 10.507 34.528 4.965 1.00 0.00 O
|
| 107 |
+
ATOM 107 H ILE A 29 7.599 34.586 4.496 1.00 0.00 H
|
| 108 |
+
ATOM 108 HA ILE A 29 8.430 32.240 5.519 1.00 0.00 H
|
| 109 |
+
ATOM 109 HB ILE A 29 9.003 33.369 2.980 1.00 0.00 H
|
| 110 |
+
ATOM 110 HG12 ILE A 29 7.318 31.118 3.428 1.00 0.00 H
|
| 111 |
+
ATOM 111 HG13 ILE A 29 6.707 32.552 3.395 1.00 0.00 H
|
| 112 |
+
ATOM 112 HG21 ILE A 29 9.901 31.263 2.399 1.00 0.00 H
|
| 113 |
+
ATOM 113 HG22 ILE A 29 10.708 31.876 3.617 1.00 0.00 H
|
| 114 |
+
ATOM 114 HG23 ILE A 29 9.629 30.745 3.871 1.00 0.00 H
|
| 115 |
+
ATOM 115 HD11 ILE A 29 6.423 31.536 1.304 1.00 0.00 H
|
| 116 |
+
ATOM 116 HD12 ILE A 29 7.368 32.796 1.142 1.00 0.00 H
|
| 117 |
+
ATOM 117 HD13 ILE A 29 7.989 31.339 1.175 1.00 0.00 H
|
| 118 |
+
ATOM 118 C ILE A 30 13.099 32.781 6.449 1.00 0.00 C
|
| 119 |
+
ATOM 119 CA ILE A 30 11.850 33.343 7.104 1.00 0.00 C
|
| 120 |
+
ATOM 120 CB ILE A 30 11.929 32.964 8.605 1.00 0.00 C
|
| 121 |
+
ATOM 121 CD1 ILE A 30 10.745 33.283 10.836 1.00 0.00 C
|
| 122 |
+
ATOM 122 CG1 ILE A 30 10.818 33.682 9.385 1.00 0.00 C
|
| 123 |
+
ATOM 123 CG2 ILE A 30 13.310 33.328 9.172 1.00 0.00 C
|
| 124 |
+
ATOM 124 N ILE A 30 10.584 32.901 6.517 1.00 0.00 N
|
| 125 |
+
ATOM 125 O ILE A 30 14.148 33.429 6.465 1.00 0.00 O
|
| 126 |
+
ATOM 126 H ILE A 30 10.247 32.203 6.890 1.00 0.00 H
|
| 127 |
+
ATOM 127 HA ILE A 30 11.841 34.302 6.962 1.00 0.00 H
|
| 128 |
+
ATOM 128 HB ILE A 30 11.804 32.007 8.697 1.00 0.00 H
|
| 129 |
+
ATOM 129 HG12 ILE A 30 10.960 34.640 9.328 1.00 0.00 H
|
| 130 |
+
ATOM 130 HG13 ILE A 30 9.965 33.496 8.963 1.00 0.00 H
|
| 131 |
+
ATOM 131 HG21 ILE A 30 13.348 33.087 10.111 1.00 0.00 H
|
| 132 |
+
ATOM 132 HG22 ILE A 30 13.997 32.845 8.686 1.00 0.00 H
|
| 133 |
+
ATOM 133 HG23 ILE A 30 13.458 34.282 9.077 1.00 0.00 H
|
| 134 |
+
ATOM 134 HD11 ILE A 30 10.027 33.770 11.270 1.00 0.00 H
|
| 135 |
+
ATOM 135 HD12 ILE A 30 10.575 32.330 10.902 1.00 0.00 H
|
| 136 |
+
ATOM 136 HD13 ILE A 30 11.586 33.492 11.272 1.00 0.00 H
|
| 137 |
+
ATOM 137 C ASP A 31 13.783 29.783 4.425 1.00 0.00 C
|
| 138 |
+
ATOM 138 CA ASP A 31 14.149 30.970 5.294 1.00 0.00 C
|
| 139 |
+
ATOM 139 CB ASP A 31 15.102 30.539 6.422 1.00 0.00 C
|
| 140 |
+
ATOM 140 CG ASP A 31 16.516 30.310 5.944 1.00 0.00 C
|
| 141 |
+
ATOM 141 N ASP A 31 12.991 31.588 5.891 1.00 0.00 N
|
| 142 |
+
ATOM 142 O ASP A 31 12.634 29.346 4.463 1.00 0.00 O
|
| 143 |
+
ATOM 143 OD1 ASP A 31 16.766 30.385 4.724 1.00 0.00 O
|
| 144 |
+
ATOM 144 OD2 ASP A 31 17.385 30.047 6.800 1.00 0.00 O
|
| 145 |
+
ATOM 145 H ASP A 31 12.266 31.128 5.849 1.00 0.00 H
|
| 146 |
+
ATOM 146 HA ASP A 31 14.580 31.614 4.711 1.00 0.00 H
|
| 147 |
+
ATOM 147 HB2 ASP A 31 15.106 31.220 7.113 1.00 0.00 H
|
| 148 |
+
ATOM 148 HB3 ASP A 31 14.767 29.724 6.828 1.00 0.00 H
|
| 149 |
+
ATOM 149 C ARG A 32 15.656 27.129 2.767 1.00 0.00 C
|
| 150 |
+
ATOM 150 CA ARG A 32 14.525 28.153 2.774 1.00 0.00 C
|
| 151 |
+
ATOM 151 CB ARG A 32 14.321 28.683 1.338 1.00 0.00 C
|
| 152 |
+
ATOM 152 CD ARG A 32 14.177 28.190 -1.230 1.00 0.00 C
|
| 153 |
+
ATOM 153 CG ARG A 32 14.379 27.559 0.214 1.00 0.00 C
|
| 154 |
+
ATOM 154 CZ ARG A 32 15.642 26.643 -2.469 1.00 0.00 C
|
| 155 |
+
ATOM 155 N ARG A 32 14.748 29.272 3.672 1.00 0.00 N
|
| 156 |
+
ATOM 156 NE ARG A 32 14.460 27.225 -2.288 1.00 0.00 N
|
| 157 |
+
ATOM 157 NH1 ARG A 32 16.656 26.928 -1.662 1.00 0.00 N
|
| 158 |
+
ATOM 158 NH2 ARG A 32 15.809 25.771 -3.454 1.00 0.00 N
|
| 159 |
+
ATOM 159 O ARG A 32 16.817 27.499 2.960 1.00 0.00 O
|
| 160 |
+
ATOM 160 H ARG A 32 15.555 29.568 3.669 1.00 0.00 H
|
| 161 |
+
ATOM 161 HA ARG A 32 13.735 27.695 3.101 1.00 0.00 H
|
| 162 |
+
ATOM 162 HB2 ARG A 32 13.462 29.132 1.289 1.00 0.00 H
|
| 163 |
+
ATOM 163 HB3 ARG A 32 15.001 29.349 1.150 1.00 0.00 H
|
| 164 |
+
ATOM 164 HG2 ARG A 32 15.233 27.100 0.254 1.00 0.00 H
|
| 165 |
+
ATOM 165 HG3 ARG A 32 13.692 26.895 0.380 1.00 0.00 H
|
| 166 |
+
ATOM 166 HD2 ARG A 32 13.265 28.509 -1.319 1.00 0.00 H
|
| 167 |
+
ATOM 167 HD3 ARG A 32 14.758 28.960 -1.331 1.00 0.00 H
|
| 168 |
+
ATOM 168 HE ARG A 32 13.823 27.020 -2.828 1.00 0.00 H
|
| 169 |
+
ATOM 169 HH11 ARG A 32 16.550 27.490 -1.020 1.00 0.00 H
|
| 170 |
+
ATOM 170 HH12 ARG A 32 17.419 26.550 -1.781 1.00 0.00 H
|
| 171 |
+
ATOM 171 HH21 ARG A 32 15.153 25.581 -3.976 1.00 0.00 H
|
| 172 |
+
ATOM 172 HH22 ARG A 32 16.574 25.395 -3.570 1.00 0.00 H
|
| 173 |
+
ATOM 173 C ARG A 33 15.882 23.607 1.729 1.00 0.00 C
|
| 174 |
+
ATOM 174 CA ARG A 33 16.328 24.823 2.498 1.00 0.00 C
|
| 175 |
+
ATOM 175 CB ARG A 33 16.718 24.356 3.921 1.00 0.00 C
|
| 176 |
+
ATOM 176 CD ARG A 33 16.054 23.026 6.124 1.00 0.00 C
|
| 177 |
+
ATOM 177 CG ARG A 33 15.595 23.489 4.659 1.00 0.00 C
|
| 178 |
+
ATOM 178 CZ ARG A 33 15.085 21.785 8.046 1.00 0.00 C
|
| 179 |
+
ATOM 179 N ARG A 33 15.320 25.866 2.543 1.00 0.00 N
|
| 180 |
+
ATOM 180 NE ARG A 33 15.033 22.202 6.777 1.00 0.00 N
|
| 181 |
+
ATOM 181 NH1 ARG A 33 16.115 22.115 8.816 1.00 0.00 N
|
| 182 |
+
ATOM 182 NH2 ARG A 33 14.105 21.034 8.544 1.00 0.00 N
|
| 183 |
+
ATOM 183 O ARG A 33 14.689 23.439 1.459 1.00 0.00 O
|
| 184 |
+
ATOM 184 H ARG A 33 14.514 25.594 2.415 1.00 0.00 H
|
| 185 |
+
ATOM 185 HA ARG A 33 17.087 25.224 2.046 1.00 0.00 H
|
| 186 |
+
ATOM 186 HB2 ARG A 33 17.532 23.832 3.866 1.00 0.00 H
|
| 187 |
+
ATOM 187 HB3 ARG A 33 16.918 25.136 4.463 1.00 0.00 H
|
| 188 |
+
ATOM 188 HG2 ARG A 33 14.779 24.009 4.727 1.00 0.00 H
|
| 189 |
+
ATOM 189 HG3 ARG A 33 15.389 22.707 4.124 1.00 0.00 H
|
| 190 |
+
ATOM 190 HD2 ARG A 33 16.882 22.525 6.061 1.00 0.00 H
|
| 191 |
+
ATOM 191 HD3 ARG A 33 16.236 23.808 6.668 1.00 0.00 H
|
| 192 |
+
ATOM 192 HE ARG A 33 14.350 21.970 6.309 1.00 0.00 H
|
| 193 |
+
ATOM 193 HH11 ARG A 33 16.752 22.599 8.499 1.00 0.00 H
|
| 194 |
+
ATOM 194 HH12 ARG A 33 16.146 21.845 9.632 1.00 0.00 H
|
| 195 |
+
ATOM 195 HH21 ARG A 33 13.436 20.816 8.049 1.00 0.00 H
|
| 196 |
+
ATOM 196 HH22 ARG A 33 14.141 20.767 9.361 1.00 0.00 H
|
| 197 |
+
ATOM 197 C VAL A 34 16.839 20.364 1.619 1.00 0.00 C
|
| 198 |
+
ATOM 198 CA VAL A 34 16.542 21.538 0.703 1.00 0.00 C
|
| 199 |
+
ATOM 199 CB VAL A 34 17.375 21.405 -0.573 1.00 0.00 C
|
| 200 |
+
ATOM 200 CG1 VAL A 34 16.913 20.197 -1.356 1.00 0.00 C
|
| 201 |
+
ATOM 201 CG2 VAL A 34 17.261 22.671 -1.395 1.00 0.00 C
|
| 202 |
+
ATOM 202 N VAL A 34 16.841 22.768 1.390 1.00 0.00 N
|
| 203 |
+
ATOM 203 O VAL A 34 17.981 20.220 2.050 1.00 0.00 O
|
| 204 |
+
ATOM 204 H VAL A 34 17.676 22.896 1.551 1.00 0.00 H
|
| 205 |
+
ATOM 205 HA VAL A 34 15.603 21.544 0.459 1.00 0.00 H
|
| 206 |
+
ATOM 206 HB VAL A 34 18.309 21.280 -0.344 1.00 0.00 H
|
| 207 |
+
ATOM 207 HG11 VAL A 34 17.442 20.114 -2.165 1.00 0.00 H
|
| 208 |
+
ATOM 208 HG12 VAL A 34 17.022 19.399 -0.815 1.00 0.00 H
|
| 209 |
+
ATOM 209 HG13 VAL A 34 15.978 20.302 -1.591 1.00 0.00 H
|
| 210 |
+
ATOM 210 HG21 VAL A 34 17.791 22.582 -2.203 1.00 0.00 H
|
| 211 |
+
ATOM 211 HG22 VAL A 34 16.332 22.820 -1.633 1.00 0.00 H
|
| 212 |
+
ATOM 212 HG23 VAL A 34 17.587 23.424 -0.877 1.00 0.00 H
|
| 213 |
+
ATOM 213 C ARG A 35 15.430 17.180 2.194 1.00 0.00 C
|
| 214 |
+
ATOM 214 CA ARG A 35 16.026 18.424 2.821 1.00 0.00 C
|
| 215 |
+
ATOM 215 CB ARG A 35 15.397 18.667 4.209 1.00 0.00 C
|
| 216 |
+
ATOM 216 CD ARG A 35 15.463 18.163 6.801 1.00 0.00 C
|
| 217 |
+
ATOM 217 CG ARG A 35 16.148 17.896 5.386 1.00 0.00 C
|
| 218 |
+
ATOM 218 CZ ARG A 35 17.447 18.696 8.189 1.00 0.00 C
|
| 219 |
+
ATOM 219 N ARG A 35 15.827 19.576 1.953 1.00 0.00 N
|
| 220 |
+
ATOM 220 NE ARG A 35 16.372 17.948 7.930 1.00 0.00 N
|
| 221 |
+
ATOM 221 NH1 ARG A 35 17.758 19.714 7.394 1.00 0.00 N
|
| 222 |
+
ATOM 222 NH2 ARG A 35 18.204 18.436 9.253 1.00 0.00 N
|
| 223 |
+
ATOM 223 O ARG A 35 14.262 17.203 1.827 1.00 0.00 O
|
| 224 |
+
ATOM 224 H ARG A 35 15.017 19.690 1.688 1.00 0.00 H
|
| 225 |
+
ATOM 225 HA ARG A 35 16.981 18.294 2.933 1.00 0.00 H
|
| 226 |
+
ATOM 226 HB2 ARG A 35 15.404 19.618 4.398 1.00 0.00 H
|
| 227 |
+
ATOM 227 HB3 ARG A 35 14.468 18.388 4.189 1.00 0.00 H
|
| 228 |
+
ATOM 228 HG2 ARG A 35 16.147 16.944 5.201 1.00 0.00 H
|
| 229 |
+
ATOM 229 HG3 ARG A 35 17.076 18.178 5.417 1.00 0.00 H
|
| 230 |
+
ATOM 230 HD2 ARG A 35 15.133 19.075 6.828 1.00 0.00 H
|
| 231 |
+
ATOM 231 HD3 ARG A 35 14.694 17.580 6.897 1.00 0.00 H
|
| 232 |
+
ATOM 232 HE ARG A 35 16.201 17.295 8.463 1.00 0.00 H
|
| 233 |
+
ATOM 233 HH11 ARG A 35 17.266 19.892 6.711 1.00 0.00 H
|
| 234 |
+
ATOM 234 HH12 ARG A 35 18.451 20.195 7.562 1.00 0.00 H
|
| 235 |
+
ATOM 235 HH21 ARG A 35 18.001 17.784 9.776 1.00 0.00 H
|
| 236 |
+
ATOM 236 HH22 ARG A 35 18.896 18.920 9.417 1.00 0.00 H
|
| 237 |
+
ATOM 237 C LYS A 36 15.142 15.260 0.015 1.00 0.00 C
|
| 238 |
+
ATOM 238 CA LYS A 36 15.679 14.945 1.406 1.00 0.00 C
|
| 239 |
+
ATOM 239 CB LYS A 36 14.568 14.289 2.261 1.00 0.00 C
|
| 240 |
+
ATOM 240 CD LYS A 36 14.007 12.667 4.272 1.00 0.00 C
|
| 241 |
+
ATOM 241 CE LYS A 36 13.580 13.533 5.529 1.00 0.00 C
|
| 242 |
+
ATOM 242 CG LYS A 36 15.156 13.361 3.415 1.00 0.00 C
|
| 243 |
+
ATOM 243 N LYS A 36 16.208 16.118 2.062 1.00 0.00 N
|
| 244 |
+
ATOM 244 NZ LYS A 36 14.697 13.518 6.514 1.00 0.00 N
|
| 245 |
+
ATOM 245 O LYS A 36 14.026 14.857 -0.303 1.00 0.00 O
|
| 246 |
+
ATOM 246 H LYS A 36 17.021 16.058 2.337 1.00 0.00 H
|
| 247 |
+
ATOM 247 HA LYS A 36 16.416 14.322 1.308 1.00 0.00 H
|
| 248 |
+
ATOM 248 HB2 LYS A 36 14.016 14.982 2.657 1.00 0.00 H
|
| 249 |
+
ATOM 249 HB3 LYS A 36 13.991 13.761 1.687 1.00 0.00 H
|
| 250 |
+
ATOM 250 HG2 LYS A 36 15.722 12.678 3.022 1.00 0.00 H
|
| 251 |
+
ATOM 251 HG3 LYS A 36 15.718 13.892 4.000 1.00 0.00 H
|
| 252 |
+
ATOM 252 HD2 LYS A 36 13.232 12.518 3.708 1.00 0.00 H
|
| 253 |
+
ATOM 253 HD3 LYS A 36 14.312 11.796 4.571 1.00 0.00 H
|
| 254 |
+
ATOM 254 HE2 LYS A 36 13.380 14.443 5.259 1.00 0.00 H
|
| 255 |
+
ATOM 255 HE3 LYS A 36 12.773 13.172 5.929 1.00 0.00 H
|
| 256 |
+
ATOM 256 HZ1 LYS A 36 14.413 13.848 7.290 1.00 0.00 H
|
| 257 |
+
ATOM 257 HZ2 LYS A 36 14.977 12.682 6.633 1.00 0.00 H
|
| 258 |
+
ATOM 258 HZ3 LYS A 36 15.369 14.015 6.209 1.00 0.00 H
|
| 259 |
+
ATOM 259 C GLY A 37 14.226 17.131 -2.195 1.00 0.00 C
|
| 260 |
+
ATOM 260 CA GLY A 37 15.517 16.335 -2.138 1.00 0.00 C
|
| 261 |
+
ATOM 261 N GLY A 37 15.926 15.982 -0.784 1.00 0.00 N
|
| 262 |
+
ATOM 262 O GLY A 37 13.699 17.421 -3.275 1.00 0.00 O
|
| 263 |
+
ATOM 263 H GLY A 37 16.701 16.277 -0.558 1.00 0.00 H
|
| 264 |
+
ATOM 264 HA2 GLY A 37 16.224 16.850 -2.558 1.00 0.00 H
|
| 265 |
+
ATOM 265 HA3 GLY A 37 15.411 15.523 -2.658 1.00 0.00 H
|
| 266 |
+
ATOM 266 C MET A 38 12.712 19.693 -0.417 1.00 0.00 C
|
| 267 |
+
ATOM 267 CA MET A 38 12.498 18.256 -0.873 1.00 0.00 C
|
| 268 |
+
ATOM 268 CB MET A 38 11.590 17.520 0.137 1.00 0.00 C
|
| 269 |
+
ATOM 269 CE MET A 38 9.209 19.394 -1.870 1.00 0.00 C
|
| 270 |
+
ATOM 270 CG MET A 38 10.232 18.245 0.514 1.00 0.00 C
|
| 271 |
+
ATOM 271 N MET A 38 13.735 17.505 -1.017 1.00 0.00 N
|
| 272 |
+
ATOM 272 O MET A 38 13.418 19.915 0.568 1.00 0.00 O
|
| 273 |
+
ATOM 273 SD MET A 38 8.885 18.039 -0.685 1.00 0.00 S
|
| 274 |
+
ATOM 274 H MET A 38 14.119 17.325 -0.269 1.00 0.00 H
|
| 275 |
+
ATOM 275 HA MET A 38 12.084 18.306 -1.749 1.00 0.00 H
|
| 276 |
+
ATOM 276 HB2 MET A 38 11.378 16.645 -0.224 1.00 0.00 H
|
| 277 |
+
ATOM 277 HB3 MET A 38 12.095 17.376 0.952 1.00 0.00 H
|
| 278 |
+
ATOM 278 HG2 MET A 38 9.933 17.912 1.375 1.00 0.00 H
|
| 279 |
+
ATOM 279 HG3 MET A 38 10.407 19.193 0.622 1.00 0.00 H
|
| 280 |
+
ATOM 280 HE1 MET A 38 8.537 19.380 -2.569 1.00 0.00 H
|
| 281 |
+
ATOM 281 HE2 MET A 38 9.175 20.245 -1.406 1.00 0.00 H
|
| 282 |
+
ATOM 282 HE3 MET A 38 10.087 19.276 -2.264 1.00 0.00 H
|
| 283 |
+
ATOM 283 C VAL A 39 11.411 22.381 0.488 1.00 0.00 C
|
| 284 |
+
ATOM 284 CA VAL A 39 12.267 22.040 -0.720 1.00 0.00 C
|
| 285 |
+
ATOM 285 CB VAL A 39 11.895 22.992 -1.861 1.00 0.00 C
|
| 286 |
+
ATOM 286 CG1 VAL A 39 11.855 24.417 -1.339 1.00 0.00 C
|
| 287 |
+
ATOM 287 CG2 VAL A 39 12.906 22.875 -2.995 1.00 0.00 C
|
| 288 |
+
ATOM 288 N VAL A 39 12.128 20.653 -1.122 1.00 0.00 N
|
| 289 |
+
ATOM 289 O VAL A 39 10.233 22.009 0.508 1.00 0.00 O
|
| 290 |
+
ATOM 290 H VAL A 39 11.653 20.523 -1.827 1.00 0.00 H
|
| 291 |
+
ATOM 291 HA VAL A 39 13.201 22.154 -0.485 1.00 0.00 H
|
| 292 |
+
ATOM 292 HB VAL A 39 11.020 22.753 -2.204 1.00 0.00 H
|
| 293 |
+
ATOM 293 HG11 VAL A 39 11.619 25.020 -2.061 1.00 0.00 H
|
| 294 |
+
ATOM 294 HG12 VAL A 39 11.193 24.485 -0.633 1.00 0.00 H
|
| 295 |
+
ATOM 295 HG13 VAL A 39 12.727 24.658 -0.989 1.00 0.00 H
|
| 296 |
+
ATOM 296 HG21 VAL A 39 12.661 23.482 -3.711 1.00 0.00 H
|
| 297 |
+
ATOM 297 HG22 VAL A 39 13.789 23.104 -2.666 1.00 0.00 H
|
| 298 |
+
ATOM 298 HG23 VAL A 39 12.912 21.965 -3.331 1.00 0.00 H
|
| 299 |
+
ATOM 299 C GLU A 40 11.337 24.891 3.044 1.00 0.00 C
|
| 300 |
+
ATOM 300 CA GLU A 40 11.254 23.428 2.684 1.00 0.00 C
|
| 301 |
+
ATOM 301 CB GLU A 40 11.741 22.634 3.904 1.00 0.00 C
|
| 302 |
+
ATOM 302 CD GLU A 40 11.793 20.379 5.116 1.00 0.00 C
|
| 303 |
+
ATOM 303 CG GLU A 40 11.544 21.067 3.800 1.00 0.00 C
|
| 304 |
+
ATOM 304 N GLU A 40 11.993 23.054 1.477 1.00 0.00 N
|
| 305 |
+
ATOM 305 O GLU A 40 12.385 25.516 2.850 1.00 0.00 O
|
| 306 |
+
ATOM 306 OE1 GLU A 40 12.767 20.755 5.818 1.00 0.00 O
|
| 307 |
+
ATOM 307 OE2 GLU A 40 11.021 19.449 5.443 1.00 0.00 O
|
| 308 |
+
ATOM 308 H GLU A 40 12.816 23.305 1.470 1.00 0.00 H
|
| 309 |
+
ATOM 309 HA GLU A 40 10.332 23.221 2.464 1.00 0.00 H
|
| 310 |
+
ATOM 310 HB2 GLU A 40 12.683 22.820 4.040 1.00 0.00 H
|
| 311 |
+
ATOM 311 HB3 GLU A 40 11.272 22.954 4.690 1.00 0.00 H
|
| 312 |
+
ATOM 312 HG2 GLU A 40 10.642 20.874 3.501 1.00 0.00 H
|
| 313 |
+
ATOM 313 HG3 GLU A 40 12.147 20.710 3.130 1.00 0.00 H
|
| 314 |
+
ATOM 314 C TYR A 41 10.042 26.988 5.492 1.00 0.00 C
|
| 315 |
+
ATOM 315 CA TYR A 41 10.215 26.805 3.996 1.00 0.00 C
|
| 316 |
+
ATOM 316 CB TYR A 41 9.088 27.556 3.242 1.00 0.00 C
|
| 317 |
+
ATOM 317 CD1 TYR A 41 10.391 28.583 1.321 1.00 0.00 C
|
| 318 |
+
ATOM 318 CD2 TYR A 41 8.585 27.099 0.794 1.00 0.00 C
|
| 319 |
+
ATOM 319 CE1 TYR A 41 10.642 28.774 -0.046 1.00 0.00 C
|
| 320 |
+
ATOM 320 CE2 TYR A 41 8.825 27.282 -0.579 1.00 0.00 C
|
| 321 |
+
ATOM 321 CG TYR A 41 9.363 27.747 1.759 1.00 0.00 C
|
| 322 |
+
ATOM 322 CZ TYR A 41 9.857 28.124 -0.989 1.00 0.00 C
|
| 323 |
+
ATOM 323 N TYR A 41 10.250 25.414 3.593 1.00 0.00 N
|
| 324 |
+
ATOM 324 O TYR A 41 9.142 26.380 6.081 1.00 0.00 O
|
| 325 |
+
ATOM 325 OH TYR A 41 10.097 28.315 -2.336 1.00 0.00 O
|
| 326 |
+
ATOM 326 H TYR A 41 9.523 24.978 3.740 1.00 0.00 H
|
| 327 |
+
ATOM 327 HA TYR A 41 11.078 27.180 3.762 1.00 0.00 H
|
| 328 |
+
ATOM 328 HB2 TYR A 41 8.258 27.066 3.348 1.00 0.00 H
|
| 329 |
+
ATOM 329 HB3 TYR A 41 8.959 28.425 3.653 1.00 0.00 H
|
| 330 |
+
ATOM 330 HD1 TYR A 41 10.920 29.022 1.947 1.00 0.00 H
|
| 331 |
+
ATOM 331 HD2 TYR A 41 7.896 26.537 1.066 1.00 0.00 H
|
| 332 |
+
ATOM 332 HE1 TYR A 41 11.332 29.334 -0.320 1.00 0.00 H
|
| 333 |
+
ATOM 333 HE2 TYR A 41 8.299 26.844 -1.209 1.00 0.00 H
|
| 334 |
+
ATOM 334 HH TYR A 41 9.372 28.277 -2.758 1.00 0.00 H
|
| 335 |
+
ATOM 335 C TYR A 42 9.863 29.209 7.713 1.00 0.00 C
|
| 336 |
+
ATOM 336 CA TYR A 42 10.811 28.048 7.520 1.00 0.00 C
|
| 337 |
+
ATOM 337 CB TYR A 42 12.175 28.409 8.116 1.00 0.00 C
|
| 338 |
+
ATOM 338 CD1 TYR A 42 11.920 27.300 10.365 1.00 0.00 C
|
| 339 |
+
ATOM 339 CD2 TYR A 42 12.454 29.627 10.315 1.00 0.00 C
|
| 340 |
+
ATOM 340 CE1 TYR A 42 11.953 27.312 11.753 1.00 0.00 C
|
| 341 |
+
ATOM 341 CE2 TYR A 42 12.489 29.651 11.716 1.00 0.00 C
|
| 342 |
+
ATOM 342 CG TYR A 42 12.172 28.451 9.625 1.00 0.00 C
|
| 343 |
+
ATOM 343 CZ TYR A 42 12.238 28.487 12.423 1.00 0.00 C
|
| 344 |
+
ATOM 344 N TYR A 42 10.923 27.775 6.098 1.00 0.00 N
|
| 345 |
+
ATOM 345 O TYR A 42 10.247 30.340 7.458 1.00 0.00 O
|
| 346 |
+
ATOM 346 OH TYR A 42 12.278 28.482 13.798 1.00 0.00 O
|
| 347 |
+
ATOM 347 H TYR A 42 11.587 28.157 5.706 1.00 0.00 H
|
| 348 |
+
ATOM 348 HA TYR A 42 10.480 27.255 7.969 1.00 0.00 H
|
| 349 |
+
ATOM 349 HB2 TYR A 42 12.833 27.762 7.818 1.00 0.00 H
|
| 350 |
+
ATOM 350 HB3 TYR A 42 12.452 29.274 7.775 1.00 0.00 H
|
| 351 |
+
ATOM 351 HD1 TYR A 42 11.725 26.506 9.921 1.00 0.00 H
|
| 352 |
+
ATOM 352 HD2 TYR A 42 12.622 30.408 9.839 1.00 0.00 H
|
| 353 |
+
ATOM 353 HE1 TYR A 42 11.784 26.532 12.230 1.00 0.00 H
|
| 354 |
+
ATOM 354 HE2 TYR A 42 12.679 30.442 12.167 1.00 0.00 H
|
| 355 |
+
ATOM 355 HH TYR A 42 11.709 27.939 14.093 1.00 0.00 H
|
| 356 |
+
ATOM 356 C LEU A 43 7.195 30.371 9.625 1.00 0.00 C
|
| 357 |
+
ATOM 357 CA LEU A 43 7.728 30.049 8.259 1.00 0.00 C
|
| 358 |
+
ATOM 358 CB LEU A 43 6.533 29.840 7.303 1.00 0.00 C
|
| 359 |
+
ATOM 359 CD1 LEU A 43 4.679 28.148 6.979 1.00 0.00 C
|
| 360 |
+
ATOM 360 CD2 LEU A 43 6.612 28.218 5.447 1.00 0.00 C
|
| 361 |
+
ATOM 361 CG LEU A 43 6.174 28.402 6.871 1.00 0.00 C
|
| 362 |
+
ATOM 362 N LEU A 43 8.643 28.951 8.138 1.00 0.00 N
|
| 363 |
+
ATOM 363 O LEU A 43 7.260 29.552 10.555 1.00 0.00 O
|
| 364 |
+
ATOM 364 H LEU A 43 8.337 28.176 8.353 1.00 0.00 H
|
| 365 |
+
ATOM 365 HA LEU A 43 8.276 30.815 8.028 1.00 0.00 H
|
| 366 |
+
ATOM 366 HB2 LEU A 43 5.749 30.226 7.724 1.00 0.00 H
|
| 367 |
+
ATOM 367 HB3 LEU A 43 6.706 30.355 6.499 1.00 0.00 H
|
| 368 |
+
ATOM 368 HG LEU A 43 6.624 27.773 7.457 1.00 0.00 H
|
| 369 |
+
ATOM 369 HD11 LEU A 43 4.484 27.239 6.702 1.00 0.00 H
|
| 370 |
+
ATOM 370 HD12 LEU A 43 4.395 28.273 7.898 1.00 0.00 H
|
| 371 |
+
ATOM 371 HD13 LEU A 43 4.203 28.769 6.406 1.00 0.00 H
|
| 372 |
+
ATOM 372 HD21 LEU A 43 6.395 27.319 5.155 1.00 0.00 H
|
| 373 |
+
ATOM 373 HD22 LEU A 43 6.154 28.860 4.882 1.00 0.00 H
|
| 374 |
+
ATOM 374 HD23 LEU A 43 7.570 28.356 5.382 1.00 0.00 H
|
| 375 |
+
ATOM 375 C LYS A 44 4.592 32.169 10.773 1.00 0.00 C
|
| 376 |
+
ATOM 376 CA LYS A 44 6.076 31.987 10.968 1.00 0.00 C
|
| 377 |
+
ATOM 377 CB LYS A 44 6.707 33.254 11.557 1.00 0.00 C
|
| 378 |
+
ATOM 378 CD LYS A 44 6.372 35.661 12.441 1.00 0.00 C
|
| 379 |
+
ATOM 379 CE LYS A 44 6.227 35.481 14.018 1.00 0.00 C
|
| 380 |
+
ATOM 380 CG LYS A 44 5.669 34.424 11.771 1.00 0.00 C
|
| 381 |
+
ATOM 381 N LYS A 44 6.692 31.590 9.741 1.00 0.00 N
|
| 382 |
+
ATOM 382 NZ LYS A 44 4.785 35.343 14.380 1.00 0.00 N
|
| 383 |
+
ATOM 383 O LYS A 44 4.169 32.735 9.759 1.00 0.00 O
|
| 384 |
+
ATOM 384 H LYS A 44 6.702 32.188 9.123 1.00 0.00 H
|
| 385 |
+
ATOM 385 HA LYS A 44 6.227 31.275 11.610 1.00 0.00 H
|
| 386 |
+
ATOM 386 HB2 LYS A 44 7.121 33.037 12.407 1.00 0.00 H
|
| 387 |
+
ATOM 387 HB3 LYS A 44 7.414 33.560 10.968 1.00 0.00 H
|
| 388 |
+
ATOM 388 HG2 LYS A 44 5.285 34.684 10.919 1.00 0.00 H
|
| 389 |
+
ATOM 389 HG3 LYS A 44 4.938 34.118 12.330 1.00 0.00 H
|
| 390 |
+
ATOM 390 HD2 LYS A 44 7.307 35.705 12.185 1.00 0.00 H
|
| 391 |
+
ATOM 391 HD3 LYS A 44 5.959 36.489 12.151 1.00 0.00 H
|
| 392 |
+
ATOM 392 HE2 LYS A 44 6.719 34.697 14.309 1.00 0.00 H
|
| 393 |
+
ATOM 393 HE3 LYS A 44 6.613 36.244 14.476 1.00 0.00 H
|
| 394 |
+
ATOM 394 HZ1 LYS A 44 4.628 35.771 15.145 1.00 0.00 H
|
| 395 |
+
ATOM 395 HZ2 LYS A 44 4.282 35.695 13.736 1.00 0.00 H
|
| 396 |
+
ATOM 396 HZ3 LYS A 44 4.584 34.481 14.476 1.00 0.00 H
|
| 397 |
+
ATOM 397 C TRP A 45 1.807 32.962 12.311 1.00 0.00 C
|
| 398 |
+
ATOM 398 CA TRP A 45 2.377 31.741 11.613 1.00 0.00 C
|
| 399 |
+
ATOM 399 CB TRP A 45 1.742 30.441 12.179 1.00 0.00 C
|
| 400 |
+
ATOM 400 CD1 TRP A 45 3.578 28.622 12.430 1.00 0.00 C
|
| 401 |
+
ATOM 401 CD2 TRP A 45 2.215 28.325 10.665 1.00 0.00 C
|
| 402 |
+
ATOM 402 CE2 TRP A 45 3.180 27.282 10.683 1.00 0.00 C
|
| 403 |
+
ATOM 403 CE3 TRP A 45 1.255 28.347 9.634 1.00 0.00 C
|
| 404 |
+
ATOM 404 CG TRP A 45 2.489 29.177 11.790 1.00 0.00 C
|
| 405 |
+
ATOM 405 CH2 TRP A 45 2.259 26.308 8.723 1.00 0.00 C
|
| 406 |
+
ATOM 406 CZ2 TRP A 45 3.207 26.269 9.721 1.00 0.00 C
|
| 407 |
+
ATOM 407 CZ3 TRP A 45 1.283 27.327 8.670 1.00 0.00 C
|
| 408 |
+
ATOM 408 N TRP A 45 3.816 31.659 11.716 1.00 0.00 N
|
| 409 |
+
ATOM 409 NE1 TRP A 45 3.990 27.483 11.771 1.00 0.00 N
|
| 410 |
+
ATOM 410 O TRP A 45 2.225 33.264 13.432 1.00 0.00 O
|
| 411 |
+
ATOM 411 H TRP A 45 4.106 31.262 12.422 1.00 0.00 H
|
| 412 |
+
ATOM 412 HA TRP A 45 2.155 31.834 10.673 1.00 0.00 H
|
| 413 |
+
ATOM 413 HB2 TRP A 45 1.708 30.502 13.146 1.00 0.00 H
|
| 414 |
+
ATOM 414 HB3 TRP A 45 0.826 30.375 11.866 1.00 0.00 H
|
| 415 |
+
ATOM 415 HD1 TRP A 45 3.977 28.967 13.196 1.00 0.00 H
|
| 416 |
+
ATOM 416 HE1 TRP A 45 4.648 26.981 12.004 1.00 0.00 H
|
| 417 |
+
ATOM 417 HE3 TRP A 45 0.617 29.022 9.593 1.00 0.00 H
|
| 418 |
+
ATOM 418 HZ2 TRP A 45 3.843 25.592 9.754 1.00 0.00 H
|
| 419 |
+
ATOM 419 HZ3 TRP A 45 0.651 27.322 7.988 1.00 0.00 H
|
| 420 |
+
ATOM 420 HH2 TRP A 45 2.262 25.647 8.068 1.00 0.00 H
|
| 421 |
+
ATOM 421 C LYS A 46 -0.448 34.453 13.550 1.00 0.00 C
|
| 422 |
+
ATOM 422 CA LYS A 46 0.330 34.838 12.310 1.00 0.00 C
|
| 423 |
+
ATOM 423 CB LYS A 46 -0.577 35.643 11.339 1.00 0.00 C
|
| 424 |
+
ATOM 424 CD LYS A 46 -2.640 35.725 9.726 1.00 0.00 C
|
| 425 |
+
ATOM 425 CE LYS A 46 -3.842 36.445 10.488 1.00 0.00 C
|
| 426 |
+
ATOM 426 CG LYS A 46 -1.772 34.809 10.706 1.00 0.00 C
|
| 427 |
+
ATOM 427 N LYS A 46 0.902 33.678 11.658 1.00 0.00 N
|
| 428 |
+
ATOM 428 NZ LYS A 46 -4.913 35.475 10.910 1.00 0.00 N
|
| 429 |
+
ATOM 429 O LYS A 46 -1.123 33.419 13.539 1.00 0.00 O
|
| 430 |
+
ATOM 430 H LYS A 46 0.615 33.515 10.864 1.00 0.00 H
|
| 431 |
+
ATOM 431 HA LYS A 46 1.070 35.404 12.580 1.00 0.00 H
|
| 432 |
+
ATOM 432 HB2 LYS A 46 -0.946 36.404 11.815 1.00 0.00 H
|
| 433 |
+
ATOM 433 HB3 LYS A 46 -0.029 35.996 10.621 1.00 0.00 H
|
| 434 |
+
ATOM 434 HG2 LYS A 46 -1.419 34.048 10.218 1.00 0.00 H
|
| 435 |
+
ATOM 435 HG3 LYS A 46 -2.336 34.456 11.412 1.00 0.00 H
|
| 436 |
+
ATOM 436 HD2 LYS A 46 -2.068 36.395 9.320 1.00 0.00 H
|
| 437 |
+
ATOM 437 HD3 LYS A 46 -2.995 35.181 9.006 1.00 0.00 H
|
| 438 |
+
ATOM 438 HE2 LYS A 46 -3.498 36.904 11.270 1.00 0.00 H
|
| 439 |
+
ATOM 439 HE3 LYS A 46 -4.230 37.121 9.910 1.00 0.00 H
|
| 440 |
+
ATOM 440 HZ1 LYS A 46 -5.542 35.907 11.368 1.00 0.00 H
|
| 441 |
+
ATOM 441 HZ2 LYS A 46 -5.276 35.101 10.189 1.00 0.00 H
|
| 442 |
+
ATOM 442 HZ3 LYS A 46 -4.555 34.842 11.423 1.00 0.00 H
|
| 443 |
+
ATOM 443 C GLY A 47 -0.308 34.004 16.757 1.00 0.00 C
|
| 444 |
+
ATOM 444 CA GLY A 47 -1.041 34.960 15.834 1.00 0.00 C
|
| 445 |
+
ATOM 445 N GLY A 47 -0.328 35.252 14.603 1.00 0.00 N
|
| 446 |
+
ATOM 446 O GLY A 47 -0.742 33.797 17.886 1.00 0.00 O
|
| 447 |
+
ATOM 447 H GLY A 47 0.157 35.962 14.624 1.00 0.00 H
|
| 448 |
+
ATOM 448 HA2 GLY A 47 -1.205 35.791 16.307 1.00 0.00 H
|
| 449 |
+
ATOM 449 HA3 GLY A 47 -1.907 34.583 15.614 1.00 0.00 H
|
| 450 |
+
ATOM 450 C TYR A 48 2.957 33.009 17.401 1.00 0.00 C
|
| 451 |
+
ATOM 451 CA TYR A 48 1.569 32.487 17.095 1.00 0.00 C
|
| 452 |
+
ATOM 452 CB TYR A 48 1.682 31.118 16.409 1.00 0.00 C
|
| 453 |
+
ATOM 453 CD1 TYR A 48 -0.640 30.892 15.423 1.00 0.00 C
|
| 454 |
+
ATOM 454 CD2 TYR A 48 0.094 29.241 17.000 1.00 0.00 C
|
| 455 |
+
ATOM 455 CE1 TYR A 48 -1.875 30.246 15.324 1.00 0.00 C
|
| 456 |
+
ATOM 456 CE2 TYR A 48 -1.134 28.592 16.908 1.00 0.00 C
|
| 457 |
+
ATOM 457 CG TYR A 48 0.361 30.400 16.265 1.00 0.00 C
|
| 458 |
+
ATOM 458 CZ TYR A 48 -2.108 29.100 16.074 1.00 0.00 C
|
| 459 |
+
ATOM 459 N TYR A 48 0.787 33.410 16.281 1.00 0.00 N
|
| 460 |
+
ATOM 460 O TYR A 48 3.489 33.796 16.625 1.00 0.00 O
|
| 461 |
+
ATOM 461 OH TYR A 48 -3.325 28.474 15.990 1.00 0.00 O
|
| 462 |
+
ATOM 462 H TYR A 48 1.093 33.530 15.486 1.00 0.00 H
|
| 463 |
+
ATOM 463 HA TYR A 48 1.094 32.397 17.936 1.00 0.00 H
|
| 464 |
+
ATOM 464 HB2 TYR A 48 2.074 31.237 15.530 1.00 0.00 H
|
| 465 |
+
ATOM 465 HB3 TYR A 48 2.291 30.560 16.917 1.00 0.00 H
|
| 466 |
+
ATOM 466 HD1 TYR A 48 -0.482 31.659 14.922 1.00 0.00 H
|
| 467 |
+
ATOM 467 HD2 TYR A 48 0.750 28.897 17.562 1.00 0.00 H
|
| 468 |
+
ATOM 468 HE1 TYR A 48 -2.535 30.580 14.761 1.00 0.00 H
|
| 469 |
+
ATOM 469 HE2 TYR A 48 -1.296 27.823 17.405 1.00 0.00 H
|
| 470 |
+
ATOM 470 HH TYR A 48 -3.373 28.051 15.266 1.00 0.00 H
|
| 471 |
+
ATOM 471 C PRO A 49 5.997 32.519 17.933 1.00 0.00 C
|
| 472 |
+
ATOM 472 CA PRO A 49 4.906 33.067 18.845 1.00 0.00 C
|
| 473 |
+
ATOM 473 CB PRO A 49 5.089 32.615 20.309 1.00 0.00 C
|
| 474 |
+
ATOM 474 CD PRO A 49 2.995 31.839 19.653 1.00 0.00 C
|
| 475 |
+
ATOM 475 CG PRO A 49 3.671 32.504 20.804 1.00 0.00 C
|
| 476 |
+
ATOM 476 N PRO A 49 3.566 32.576 18.515 1.00 0.00 N
|
| 477 |
+
ATOM 477 O PRO A 49 5.794 31.475 17.293 1.00 0.00 O
|
| 478 |
+
ATOM 478 HA PRO A 49 4.984 34.026 18.724 1.00 0.00 H
|
| 479 |
+
ATOM 479 HB2 PRO A 49 5.558 31.768 20.368 1.00 0.00 H
|
| 480 |
+
ATOM 480 HB3 PRO A 49 5.600 33.259 20.823 1.00 0.00 H
|
| 481 |
+
ATOM 481 HG2 PRO A 49 3.610 31.977 21.616 1.00 0.00 H
|
| 482 |
+
ATOM 482 HG3 PRO A 49 3.285 33.372 21.000 1.00 0.00 H
|
| 483 |
+
ATOM 483 HD2 PRO A 49 3.194 30.891 19.611 1.00 0.00 H
|
| 484 |
+
ATOM 484 HD3 PRO A 49 2.030 31.925 19.697 1.00 0.00 H
|
| 485 |
+
ATOM 485 C GLU A 50 8.640 31.336 17.387 1.00 0.00 C
|
| 486 |
+
ATOM 486 CA GLU A 50 8.233 32.758 17.030 1.00 0.00 C
|
| 487 |
+
ATOM 487 CB GLU A 50 9.452 33.686 17.200 1.00 0.00 C
|
| 488 |
+
ATOM 488 CD GLU A 50 10.387 35.044 15.215 1.00 0.00 C
|
| 489 |
+
ATOM 489 CG GLU A 50 9.381 35.033 16.355 1.00 0.00 C
|
| 490 |
+
ATOM 490 N GLU A 50 7.123 33.223 17.852 1.00 0.00 N
|
| 491 |
+
ATOM 491 O GLU A 50 9.098 30.605 16.509 1.00 0.00 O
|
| 492 |
+
ATOM 492 OE1 GLU A 50 11.615 35.017 15.504 1.00 0.00 O
|
| 493 |
+
ATOM 493 OE2 GLU A 50 9.954 35.070 14.032 1.00 0.00 O
|
| 494 |
+
ATOM 494 H GLU A 50 7.263 33.966 18.262 1.00 0.00 H
|
| 495 |
+
ATOM 495 HA GLU A 50 7.932 32.772 16.108 1.00 0.00 H
|
| 496 |
+
ATOM 496 HB2 GLU A 50 9.544 33.911 18.139 1.00 0.00 H
|
| 497 |
+
ATOM 497 HB3 GLU A 50 10.252 33.200 16.945 1.00 0.00 H
|
| 498 |
+
ATOM 498 HG2 GLU A 50 8.486 35.142 15.997 1.00 0.00 H
|
| 499 |
+
ATOM 499 HG3 GLU A 50 9.547 35.789 16.939 1.00 0.00 H
|
| 500 |
+
ATOM 500 C THR A 51 8.052 28.555 18.367 1.00 0.00 C
|
| 501 |
+
ATOM 501 CA THR A 51 8.839 29.617 19.096 1.00 0.00 C
|
| 502 |
+
ATOM 502 CB THR A 51 8.582 29.399 20.608 1.00 0.00 C
|
| 503 |
+
ATOM 503 CG2 THR A 51 9.464 30.308 21.446 1.00 0.00 C
|
| 504 |
+
ATOM 504 N THR A 51 8.479 30.960 18.655 1.00 0.00 N
|
| 505 |
+
ATOM 505 O THR A 51 8.439 27.395 18.415 1.00 0.00 O
|
| 506 |
+
ATOM 506 OG1 THR A 51 7.201 29.651 20.901 1.00 0.00 O
|
| 507 |
+
ATOM 507 H THR A 51 8.163 31.468 19.273 1.00 0.00 H
|
| 508 |
+
ATOM 508 HA THR A 51 9.786 29.539 18.903 1.00 0.00 H
|
| 509 |
+
ATOM 509 HB THR A 51 8.799 28.480 20.829 1.00 0.00 H
|
| 510 |
+
ATOM 510 HG1 THR A 51 7.073 29.585 21.729 1.00 0.00 H
|
| 511 |
+
ATOM 511 HG21 THR A 51 9.286 30.154 22.387 1.00 0.00 H
|
| 512 |
+
ATOM 512 HG22 THR A 51 10.396 30.117 21.258 1.00 0.00 H
|
| 513 |
+
ATOM 513 HG23 THR A 51 9.274 31.234 21.229 1.00 0.00 H
|
| 514 |
+
ATOM 514 C GLU A 52 6.513 27.910 15.529 1.00 0.00 C
|
| 515 |
+
ATOM 515 CA GLU A 52 6.118 28.045 16.988 1.00 0.00 C
|
| 516 |
+
ATOM 516 CB GLU A 52 4.644 28.480 17.066 1.00 0.00 C
|
| 517 |
+
ATOM 517 CD GLU A 52 4.079 26.886 19.018 1.00 0.00 C
|
| 518 |
+
ATOM 518 CG GLU A 52 3.985 28.309 18.506 1.00 0.00 C
|
| 519 |
+
ATOM 519 N GLU A 52 6.964 28.964 17.723 1.00 0.00 N
|
| 520 |
+
ATOM 520 O GLU A 52 5.901 27.123 14.802 1.00 0.00 O
|
| 521 |
+
ATOM 521 OE1 GLU A 52 4.142 25.957 18.188 1.00 0.00 O
|
| 522 |
+
ATOM 522 OE2 GLU A 52 4.073 26.696 20.249 1.00 0.00 O
|
| 523 |
+
ATOM 523 H GLU A 52 6.699 29.782 17.702 1.00 0.00 H
|
| 524 |
+
ATOM 524 HA GLU A 52 6.237 27.180 17.410 1.00 0.00 H
|
| 525 |
+
ATOM 525 HB2 GLU A 52 4.578 29.411 16.800 1.00 0.00 H
|
| 526 |
+
ATOM 526 HB3 GLU A 52 4.131 27.964 16.424 1.00 0.00 H
|
| 527 |
+
ATOM 527 HG2 GLU A 52 4.424 28.905 19.133 1.00 0.00 H
|
| 528 |
+
ATOM 528 HG3 GLU A 52 3.053 28.575 18.466 1.00 0.00 H
|
| 529 |
+
ATOM 529 C ASN A 53 8.290 27.153 13.355 1.00 0.00 C
|
| 530 |
+
ATOM 530 CA ASN A 53 7.938 28.573 13.728 1.00 0.00 C
|
| 531 |
+
ATOM 531 CB ASN A 53 9.145 29.483 13.467 1.00 0.00 C
|
| 532 |
+
ATOM 532 CG ASN A 53 8.803 30.944 13.610 1.00 0.00 C
|
| 533 |
+
ATOM 533 N ASN A 53 7.511 28.672 15.102 1.00 0.00 N
|
| 534 |
+
ATOM 534 ND2 ASN A 53 9.813 31.789 13.540 1.00 0.00 N
|
| 535 |
+
ATOM 535 O ASN A 53 8.871 26.446 14.170 1.00 0.00 O
|
| 536 |
+
ATOM 536 OD1 ASN A 53 7.641 31.309 13.777 1.00 0.00 O
|
| 537 |
+
ATOM 537 H ASN A 53 7.942 29.239 15.584 1.00 0.00 H
|
| 538 |
+
ATOM 538 HA ASN A 53 7.193 28.860 13.177 1.00 0.00 H
|
| 539 |
+
ATOM 539 HB2 ASN A 53 9.857 29.258 14.086 1.00 0.00 H
|
| 540 |
+
ATOM 540 HB3 ASN A 53 9.484 29.318 12.573 1.00 0.00 H
|
| 541 |
+
ATOM 541 HD21 ASN A 53 9.672 32.634 13.612 1.00 0.00 H
|
| 542 |
+
ATOM 542 HD22 ASN A 53 10.612 31.495 13.422 1.00 0.00 H
|
| 543 |
+
ATOM 543 C THR A 54 8.632 25.281 10.301 1.00 0.00 C
|
| 544 |
+
ATOM 544 CA THR A 54 8.242 25.382 11.750 1.00 0.00 C
|
| 545 |
+
ATOM 545 CB THR A 54 7.057 24.418 11.960 1.00 0.00 C
|
| 546 |
+
ATOM 546 CG2 THR A 54 6.592 24.426 13.423 1.00 0.00 C
|
| 547 |
+
ATOM 547 N THR A 54 7.917 26.728 12.161 1.00 0.00 N
|
| 548 |
+
ATOM 548 O THR A 54 8.225 26.123 9.495 1.00 0.00 O
|
| 549 |
+
ATOM 549 OG1 THR A 54 5.976 24.818 11.112 1.00 0.00 O
|
| 550 |
+
ATOM 550 H THR A 54 7.483 27.195 11.584 1.00 0.00 H
|
| 551 |
+
ATOM 551 HA THR A 54 8.996 25.136 12.308 1.00 0.00 H
|
| 552 |
+
ATOM 552 HB THR A 54 7.344 23.518 11.738 1.00 0.00 H
|
| 553 |
+
ATOM 553 HG1 THR A 54 5.941 24.310 10.444 1.00 0.00 H
|
| 554 |
+
ATOM 554 HG21 THR A 54 5.848 23.813 13.529 1.00 0.00 H
|
| 555 |
+
ATOM 555 HG22 THR A 54 7.323 24.148 13.997 1.00 0.00 H
|
| 556 |
+
ATOM 556 HG23 THR A 54 6.311 25.321 13.669 1.00 0.00 H
|
| 557 |
+
ATOM 557 C TRP A 55 8.742 23.226 7.937 1.00 0.00 C
|
| 558 |
+
ATOM 558 CA TRP A 55 9.824 24.018 8.627 1.00 0.00 C
|
| 559 |
+
ATOM 559 CB TRP A 55 11.115 23.187 8.574 1.00 0.00 C
|
| 560 |
+
ATOM 560 CD1 TRP A 55 13.041 23.921 10.065 1.00 0.00 C
|
| 561 |
+
ATOM 561 CD2 TRP A 55 13.099 24.759 7.991 1.00 0.00 C
|
| 562 |
+
ATOM 562 CE2 TRP A 55 14.228 25.222 8.690 1.00 0.00 C
|
| 563 |
+
ATOM 563 CE3 TRP A 55 12.914 25.160 6.660 1.00 0.00 C
|
| 564 |
+
ATOM 564 CG TRP A 55 12.354 23.928 8.887 1.00 0.00 C
|
| 565 |
+
ATOM 565 CH2 TRP A 55 14.982 26.442 6.797 1.00 0.00 C
|
| 566 |
+
ATOM 566 CZ2 TRP A 55 15.184 26.065 8.103 1.00 0.00 C
|
| 567 |
+
ATOM 567 CZ3 TRP A 55 13.864 25.999 6.074 1.00 0.00 C
|
| 568 |
+
ATOM 568 N TRP A 55 9.435 24.276 9.991 1.00 0.00 N
|
| 569 |
+
ATOM 569 NE1 TRP A 55 14.170 24.694 9.956 1.00 0.00 N
|
| 570 |
+
ATOM 570 O TRP A 55 8.353 22.182 8.458 1.00 0.00 O
|
| 571 |
+
ATOM 571 H TRP A 55 9.766 23.729 10.566 1.00 0.00 H
|
| 572 |
+
ATOM 572 HA TRP A 55 9.966 24.872 8.190 1.00 0.00 H
|
| 573 |
+
ATOM 573 HB2 TRP A 55 11.032 22.447 9.196 1.00 0.00 H
|
| 574 |
+
ATOM 574 HB3 TRP A 55 11.200 22.804 7.687 1.00 0.00 H
|
| 575 |
+
ATOM 575 HD1 TRP A 55 12.782 23.460 10.830 1.00 0.00 H
|
| 576 |
+
ATOM 576 HE1 TRP A 55 14.747 24.826 10.580 1.00 0.00 H
|
| 577 |
+
ATOM 577 HE3 TRP A 55 12.173 24.873 6.177 1.00 0.00 H
|
| 578 |
+
ATOM 578 HZ2 TRP A 55 15.927 26.358 8.580 1.00 0.00 H
|
| 579 |
+
ATOM 579 HZ3 TRP A 55 13.754 26.268 5.191 1.00 0.00 H
|
| 580 |
+
ATOM 580 HH2 TRP A 55 15.599 27.002 6.384 1.00 0.00 H
|
| 581 |
+
ATOM 581 C GLU A 56 7.641 22.777 4.626 1.00 0.00 C
|
| 582 |
+
ATOM 582 CA GLU A 56 7.218 23.003 6.064 1.00 0.00 C
|
| 583 |
+
ATOM 583 CB GLU A 56 5.898 23.800 6.053 1.00 0.00 C
|
| 584 |
+
ATOM 584 CD GLU A 56 4.970 22.902 8.288 1.00 0.00 C
|
| 585 |
+
ATOM 585 CG GLU A 56 5.281 24.144 7.479 1.00 0.00 C
|
| 586 |
+
ATOM 586 N GLU A 56 8.248 23.713 6.810 1.00 0.00 N
|
| 587 |
+
ATOM 587 O GLU A 56 8.212 23.687 4.025 1.00 0.00 O
|
| 588 |
+
ATOM 588 OE1 GLU A 56 4.703 21.845 7.672 1.00 0.00 O
|
| 589 |
+
ATOM 589 OE2 GLU A 56 4.973 22.989 9.536 1.00 0.00 O
|
| 590 |
+
ATOM 590 H GLU A 56 8.496 24.457 6.457 1.00 0.00 H
|
| 591 |
+
ATOM 591 HA GLU A 56 7.088 22.150 6.507 1.00 0.00 H
|
| 592 |
+
ATOM 592 HB2 GLU A 56 6.046 24.631 5.575 1.00 0.00 H
|
| 593 |
+
ATOM 593 HB3 GLU A 56 5.240 23.296 5.548 1.00 0.00 H
|
| 594 |
+
ATOM 594 HG2 GLU A 56 5.904 24.701 7.972 1.00 0.00 H
|
| 595 |
+
ATOM 595 HG3 GLU A 56 4.469 24.662 7.361 1.00 0.00 H
|
| 596 |
+
ATOM 596 C PRO A 57 6.939 22.214 1.778 1.00 0.00 C
|
| 597 |
+
ATOM 597 CA PRO A 57 7.783 21.324 2.679 1.00 0.00 C
|
| 598 |
+
ATOM 598 CB PRO A 57 7.458 19.838 2.502 1.00 0.00 C
|
| 599 |
+
ATOM 599 CD PRO A 57 6.715 20.417 4.655 1.00 0.00 C
|
| 600 |
+
ATOM 600 CG PRO A 57 6.287 19.647 3.414 1.00 0.00 C
|
| 601 |
+
ATOM 601 N PRO A 57 7.400 21.583 4.071 1.00 0.00 N
|
| 602 |
+
ATOM 602 O PRO A 57 5.792 22.490 2.134 1.00 0.00 O
|
| 603 |
+
ATOM 603 HA PRO A 57 8.709 21.512 2.461 1.00 0.00 H
|
| 604 |
+
ATOM 604 HB2 PRO A 57 7.237 19.625 1.582 1.00 0.00 H
|
| 605 |
+
ATOM 605 HB3 PRO A 57 8.206 19.273 2.752 1.00 0.00 H
|
| 606 |
+
ATOM 606 HG2 PRO A 57 5.469 20.002 3.032 1.00 0.00 H
|
| 607 |
+
ATOM 607 HG3 PRO A 57 6.127 18.710 3.607 1.00 0.00 H
|
| 608 |
+
ATOM 608 HD2 PRO A 57 5.956 20.677 5.200 1.00 0.00 H
|
| 609 |
+
ATOM 609 HD3 PRO A 57 7.305 19.895 5.221 1.00 0.00 H
|
| 610 |
+
ATOM 610 C GLU A 58 5.313 23.068 -0.577 1.00 0.00 C
|
| 611 |
+
ATOM 611 CA GLU A 58 6.727 23.543 -0.241 1.00 0.00 C
|
| 612 |
+
ATOM 612 CB GLU A 58 7.531 23.788 -1.532 1.00 0.00 C
|
| 613 |
+
ATOM 613 CD GLU A 58 8.482 22.845 -3.728 1.00 0.00 C
|
| 614 |
+
ATOM 614 CG GLU A 58 7.637 22.532 -2.503 1.00 0.00 C
|
| 615 |
+
ATOM 615 N GLU A 58 7.477 22.659 0.648 1.00 0.00 N
|
| 616 |
+
ATOM 616 O GLU A 58 4.428 23.911 -0.720 1.00 0.00 O
|
| 617 |
+
ATOM 617 OE1 GLU A 58 8.303 23.948 -4.300 1.00 0.00 O
|
| 618 |
+
ATOM 618 OE2 GLU A 58 9.313 21.992 -4.122 1.00 0.00 O
|
| 619 |
+
ATOM 619 H GLU A 58 8.270 22.463 0.378 1.00 0.00 H
|
| 620 |
+
ATOM 620 HA GLU A 58 6.606 24.371 0.250 1.00 0.00 H
|
| 621 |
+
ATOM 621 HB2 GLU A 58 7.123 24.522 -2.017 1.00 0.00 H
|
| 622 |
+
ATOM 622 HB3 GLU A 58 8.427 24.071 -1.291 1.00 0.00 H
|
| 623 |
+
ATOM 623 HG2 GLU A 58 8.025 21.783 -2.024 1.00 0.00 H
|
| 624 |
+
ATOM 624 HG3 GLU A 58 6.748 22.261 -2.782 1.00 0.00 H
|
| 625 |
+
ATOM 625 C ASN A 59 2.743 21.480 0.077 1.00 0.00 C
|
| 626 |
+
ATOM 626 CA ASN A 59 3.792 21.191 -0.993 1.00 0.00 C
|
| 627 |
+
ATOM 627 CB ASN A 59 3.888 19.655 -1.207 1.00 0.00 C
|
| 628 |
+
ATOM 628 CG ASN A 59 4.558 18.944 -0.046 1.00 0.00 C
|
| 629 |
+
ATOM 629 N ASN A 59 5.109 21.753 -0.687 1.00 0.00 N
|
| 630 |
+
ATOM 630 ND2 ASN A 59 3.786 18.149 0.687 1.00 0.00 N
|
| 631 |
+
ATOM 631 O ASN A 59 1.553 21.323 -0.195 1.00 0.00 O
|
| 632 |
+
ATOM 632 OD1 ASN A 59 5.755 19.109 0.191 1.00 0.00 O
|
| 633 |
+
ATOM 633 H ASN A 59 5.728 21.164 -0.587 1.00 0.00 H
|
| 634 |
+
ATOM 634 HA ASN A 59 3.503 21.630 -1.808 1.00 0.00 H
|
| 635 |
+
ATOM 635 HB2 ASN A 59 2.997 19.293 -1.332 1.00 0.00 H
|
| 636 |
+
ATOM 636 HB3 ASN A 59 4.384 19.476 -2.021 1.00 0.00 H
|
| 637 |
+
ATOM 637 HD21 ASN A 59 4.119 17.725 1.357 1.00 0.00 H
|
| 638 |
+
ATOM 638 HD22 ASN A 59 2.954 18.058 0.491 1.00 0.00 H
|
| 639 |
+
ATOM 639 C ASN A 60 1.778 23.642 2.300 1.00 0.00 C
|
| 640 |
+
ATOM 640 CA ASN A 60 2.252 22.203 2.353 1.00 0.00 C
|
| 641 |
+
ATOM 641 CB ASN A 60 2.907 21.958 3.719 1.00 0.00 C
|
| 642 |
+
ATOM 642 CG ASN A 60 2.687 20.538 4.231 1.00 0.00 C
|
| 643 |
+
ATOM 643 N ASN A 60 3.178 21.874 1.272 1.00 0.00 N
|
| 644 |
+
ATOM 644 ND2 ASN A 60 3.071 20.299 5.483 1.00 0.00 N
|
| 645 |
+
ATOM 645 O ASN A 60 0.816 24.000 2.988 1.00 0.00 O
|
| 646 |
+
ATOM 646 OD1 ASN A 60 2.182 19.668 3.512 1.00 0.00 O
|
| 647 |
+
ATOM 647 H ASN A 60 4.009 21.957 1.478 1.00 0.00 H
|
| 648 |
+
ATOM 648 HA ASN A 60 1.483 21.623 2.235 1.00 0.00 H
|
| 649 |
+
ATOM 649 HB2 ASN A 60 3.859 22.130 3.652 1.00 0.00 H
|
| 650 |
+
ATOM 650 HB3 ASN A 60 2.549 22.589 4.363 1.00 0.00 H
|
| 651 |
+
ATOM 651 HD21 ASN A 60 2.971 19.515 5.821 1.00 0.00 H
|
| 652 |
+
ATOM 652 HD22 ASN A 60 3.419 20.929 5.954 1.00 0.00 H
|
| 653 |
+
ATOM 653 C LEU A 61 1.044 26.216 0.347 1.00 0.00 C
|
| 654 |
+
ATOM 654 CA LEU A 61 2.042 25.862 1.420 1.00 0.00 C
|
| 655 |
+
ATOM 655 CB LEU A 61 3.273 26.780 1.243 1.00 0.00 C
|
| 656 |
+
ATOM 656 CD1 LEU A 61 4.723 25.707 3.013 1.00 0.00 C
|
| 657 |
+
ATOM 657 CD2 LEU A 61 5.270 28.005 2.097 1.00 0.00 C
|
| 658 |
+
ATOM 658 CG LEU A 61 4.155 27.031 2.482 1.00 0.00 C
|
| 659 |
+
ATOM 659 N LEU A 61 2.437 24.464 1.496 1.00 0.00 N
|
| 660 |
+
ATOM 660 O LEU A 61 1.047 25.629 -0.728 1.00 0.00 O
|
| 661 |
+
ATOM 661 H LEU A 61 3.101 24.240 0.997 1.00 0.00 H
|
| 662 |
+
ATOM 662 HA LEU A 61 1.597 26.007 2.269 1.00 0.00 H
|
| 663 |
+
ATOM 663 HB2 LEU A 61 3.833 26.400 0.548 1.00 0.00 H
|
| 664 |
+
ATOM 664 HB3 LEU A 61 2.962 27.639 0.918 1.00 0.00 H
|
| 665 |
+
ATOM 665 HG LEU A 61 3.626 27.421 3.195 1.00 0.00 H
|
| 666 |
+
ATOM 666 HD11 LEU A 61 5.275 25.881 3.791 1.00 0.00 H
|
| 667 |
+
ATOM 667 HD12 LEU A 61 3.993 25.117 3.260 1.00 0.00 H
|
| 668 |
+
ATOM 668 HD13 LEU A 61 5.260 25.285 2.324 1.00 0.00 H
|
| 669 |
+
ATOM 669 HD21 LEU A 61 5.834 28.173 2.868 1.00 0.00 H
|
| 670 |
+
ATOM 670 HD22 LEU A 61 5.804 27.621 1.384 1.00 0.00 H
|
| 671 |
+
ATOM 671 HD23 LEU A 61 4.880 28.840 1.794 1.00 0.00 H
|
| 672 |
+
ATOM 672 C ASP A 62 -0.662 29.241 -0.170 1.00 0.00 C
|
| 673 |
+
ATOM 673 CA ASP A 62 -0.788 27.727 -0.241 1.00 0.00 C
|
| 674 |
+
ATOM 674 CB ASP A 62 -2.210 27.299 0.138 1.00 0.00 C
|
| 675 |
+
ATOM 675 CG ASP A 62 -3.252 27.750 -0.882 1.00 0.00 C
|
| 676 |
+
ATOM 676 N ASP A 62 0.190 27.171 0.677 1.00 0.00 N
|
| 677 |
+
ATOM 677 O ASP A 62 -1.562 29.917 0.325 1.00 0.00 O
|
| 678 |
+
ATOM 678 OD1 ASP A 62 -4.454 27.538 -0.624 1.00 0.00 O
|
| 679 |
+
ATOM 679 OD2 ASP A 62 -2.874 28.309 -1.935 1.00 0.00 O
|
| 680 |
+
ATOM 680 H ASP A 62 0.162 27.523 1.461 1.00 0.00 H
|
| 681 |
+
ATOM 681 HA ASP A 62 -0.622 27.403 -1.140 1.00 0.00 H
|
| 682 |
+
ATOM 682 HB2 ASP A 62 -2.242 26.333 0.222 1.00 0.00 H
|
| 683 |
+
ATOM 683 HB3 ASP A 62 -2.434 27.667 1.007 1.00 0.00 H
|
| 684 |
+
ATOM 684 C CYS A 63 1.816 31.551 -1.606 1.00 0.00 C
|
| 685 |
+
ATOM 685 CA CYS A 63 0.766 31.166 -0.590 1.00 0.00 C
|
| 686 |
+
ATOM 686 CB CYS A 63 1.184 31.631 0.822 1.00 0.00 C
|
| 687 |
+
ATOM 687 N CYS A 63 0.495 29.740 -0.588 1.00 0.00 N
|
| 688 |
+
ATOM 688 O CYS A 63 2.926 31.938 -1.233 1.00 0.00 O
|
| 689 |
+
ATOM 689 SG CYS A 63 2.290 30.506 1.721 1.00 0.00 S
|
| 690 |
+
ATOM 690 H CYS A 63 1.145 29.258 -0.879 1.00 0.00 H
|
| 691 |
+
ATOM 691 HA CYS A 63 -0.055 31.615 -0.846 1.00 0.00 H
|
| 692 |
+
ATOM 692 HB2 CYS A 63 1.619 32.494 0.745 1.00 0.00 H
|
| 693 |
+
ATOM 693 HB3 CYS A 63 0.383 31.764 1.352 1.00 0.00 H
|
| 694 |
+
ATOM 694 HG CYS A 63 3.254 30.269 1.047 1.00 0.00 H
|
| 695 |
+
ATOM 695 C GLN A 64 2.923 33.176 -3.916 1.00 0.00 C
|
| 696 |
+
ATOM 696 CA GLN A 64 2.384 31.747 -3.958 1.00 0.00 C
|
| 697 |
+
ATOM 697 CB GLN A 64 1.705 31.470 -5.318 1.00 0.00 C
|
| 698 |
+
ATOM 698 CD GLN A 64 3.849 30.293 -6.123 0.50 0.00 C
|
| 699 |
+
ATOM 699 CG GLN A 64 2.752 31.274 -6.501 1.00 0.00 C
|
| 700 |
+
ATOM 700 N GLN A 64 1.461 31.436 -2.878 1.00 0.00 N
|
| 701 |
+
ATOM 701 NE2 GLN A 64 5.102 30.715 -6.284 0.50 0.00 N
|
| 702 |
+
ATOM 702 O GLN A 64 4.045 33.406 -4.378 1.00 0.00 O
|
| 703 |
+
ATOM 703 OE1 GLN A 64 3.573 29.167 -5.688 0.50 0.00 O
|
| 704 |
+
ATOM 704 H GLN A 64 0.683 31.177 -3.138 1.00 0.00 H
|
| 705 |
+
ATOM 705 HA GLN A 64 3.154 31.168 -3.841 1.00 0.00 H
|
| 706 |
+
ATOM 706 HB2 GLN A 64 1.154 30.675 -5.244 1.00 0.00 H
|
| 707 |
+
ATOM 707 HB3 GLN A 64 1.112 32.207 -5.535 1.00 0.00 H
|
| 708 |
+
ATOM 708 HG2 GLN A 64 2.291 30.955 -7.292 1.00 0.00 H
|
| 709 |
+
ATOM 709 HG3 GLN A 64 3.147 32.130 -6.729 1.00 0.00 H
|
| 710 |
+
ATOM 710 HE21 GLN A 64 5.254 31.505 -6.589 0.50 0.00 H
|
| 711 |
+
ATOM 711 HE22 GLN A 64 5.759 30.198 -6.083 0.50 0.00 H
|
| 712 |
+
ATOM 712 C ASP A 65 3.812 35.603 -2.374 1.00 0.00 C
|
| 713 |
+
ATOM 713 CA ASP A 65 2.579 35.488 -3.260 1.00 0.00 C
|
| 714 |
+
ATOM 714 CB ASP A 65 1.461 36.371 -2.669 1.00 0.00 C
|
| 715 |
+
ATOM 715 CG ASP A 65 0.291 36.543 -3.613 1.00 0.00 C
|
| 716 |
+
ATOM 716 N ASP A 65 2.135 34.109 -3.384 1.00 0.00 N
|
| 717 |
+
ATOM 717 O ASP A 65 4.808 36.214 -2.786 1.00 0.00 O
|
| 718 |
+
ATOM 718 OD1 ASP A 65 -0.339 35.528 -3.997 1.00 0.00 O
|
| 719 |
+
ATOM 719 OD2 ASP A 65 -0.007 37.701 -3.974 1.00 0.00 O
|
| 720 |
+
ATOM 720 H ASP A 65 1.341 33.960 -3.090 1.00 0.00 H
|
| 721 |
+
ATOM 721 HA ASP A 65 2.803 35.793 -4.153 1.00 0.00 H
|
| 722 |
+
ATOM 722 HB2 ASP A 65 1.147 35.977 -1.840 1.00 0.00 H
|
| 723 |
+
ATOM 723 HB3 ASP A 65 1.825 37.243 -2.449 1.00 0.00 H
|
| 724 |
+
ATOM 724 C LEU A 66 6.082 34.347 -0.882 1.00 0.00 C
|
| 725 |
+
ATOM 725 CA LEU A 66 4.907 35.092 -0.286 1.00 0.00 C
|
| 726 |
+
ATOM 726 CB LEU A 66 4.573 34.501 1.097 1.00 0.00 C
|
| 727 |
+
ATOM 727 CD1 LEU A 66 3.185 34.432 3.162 1.00 0.00 C
|
| 728 |
+
ATOM 728 CD2 LEU A 66 3.816 36.646 2.141 1.00 0.00 C
|
| 729 |
+
ATOM 729 CG LEU A 66 3.437 35.189 1.858 1.00 0.00 C
|
| 730 |
+
ATOM 730 N LEU A 66 3.749 35.035 -1.171 1.00 0.00 N
|
| 731 |
+
ATOM 731 O LEU A 66 7.209 34.843 -0.805 1.00 0.00 O
|
| 732 |
+
ATOM 732 H LEU A 66 3.064 34.622 -0.855 1.00 0.00 H
|
| 733 |
+
ATOM 733 HA LEU A 66 5.146 36.026 -0.181 1.00 0.00 H
|
| 734 |
+
ATOM 734 HB2 LEU A 66 4.344 33.565 0.983 1.00 0.00 H
|
| 735 |
+
ATOM 735 HB3 LEU A 66 5.373 34.532 1.645 1.00 0.00 H
|
| 736 |
+
ATOM 736 HG LEU A 66 2.626 35.183 1.326 1.00 0.00 H
|
| 737 |
+
ATOM 737 HD11 LEU A 66 2.466 34.861 3.652 1.00 0.00 H
|
| 738 |
+
ATOM 738 HD12 LEU A 66 2.938 33.516 2.962 1.00 0.00 H
|
| 739 |
+
ATOM 739 HD13 LEU A 66 3.991 34.438 3.701 1.00 0.00 H
|
| 740 |
+
ATOM 740 HD21 LEU A 66 3.095 37.080 2.623 1.00 0.00 H
|
| 741 |
+
ATOM 741 HD22 LEU A 66 4.624 36.672 2.676 1.00 0.00 H
|
| 742 |
+
ATOM 742 HD23 LEU A 66 3.969 37.109 1.303 1.00 0.00 H
|
| 743 |
+
ATOM 743 C ILE A 67 7.509 33.153 -3.238 1.00 0.00 C
|
| 744 |
+
ATOM 744 CA ILE A 67 6.883 32.399 -2.089 1.00 0.00 C
|
| 745 |
+
ATOM 745 CB ILE A 67 6.378 31.041 -2.619 1.00 0.00 C
|
| 746 |
+
ATOM 746 CD1 ILE A 67 5.281 28.860 -1.862 1.00 0.00 C
|
| 747 |
+
ATOM 747 CG1 ILE A 67 5.977 30.126 -1.441 1.00 0.00 C
|
| 748 |
+
ATOM 748 CG2 ILE A 67 7.477 30.365 -3.427 1.00 0.00 C
|
| 749 |
+
ATOM 749 N ILE A 67 5.818 33.179 -1.468 1.00 0.00 N
|
| 750 |
+
ATOM 750 O ILE A 67 8.720 33.368 -3.223 1.00 0.00 O
|
| 751 |
+
ATOM 751 H ILE A 67 5.036 32.825 -1.516 1.00 0.00 H
|
| 752 |
+
ATOM 752 HA ILE A 67 7.541 32.242 -1.394 1.00 0.00 H
|
| 753 |
+
ATOM 753 HB ILE A 67 5.604 31.194 -3.183 1.00 0.00 H
|
| 754 |
+
ATOM 754 HG12 ILE A 67 6.773 29.895 -0.937 1.00 0.00 H
|
| 755 |
+
ATOM 755 HG13 ILE A 67 5.396 30.620 -0.842 1.00 0.00 H
|
| 756 |
+
ATOM 756 HG21 ILE A 67 7.157 29.512 -3.759 1.00 0.00 H
|
| 757 |
+
ATOM 757 HG22 ILE A 67 7.723 30.931 -4.176 1.00 0.00 H
|
| 758 |
+
ATOM 758 HG23 ILE A 67 8.252 30.221 -2.862 1.00 0.00 H
|
| 759 |
+
ATOM 759 HD11 ILE A 67 5.059 28.336 -1.076 1.00 0.00 H
|
| 760 |
+
ATOM 760 HD12 ILE A 67 4.468 29.082 -2.343 1.00 0.00 H
|
| 761 |
+
ATOM 761 HD13 ILE A 67 5.867 28.345 -2.439 1.00 0.00 H
|
| 762 |
+
ATOM 762 C GLN A 68 7.968 35.541 -4.857 1.00 0.00 C
|
| 763 |
+
ATOM 763 CA GLN A 68 7.217 34.313 -5.341 1.00 0.00 C
|
| 764 |
+
ATOM 764 CB GLN A 68 6.072 34.729 -6.286 1.00 0.00 C
|
| 765 |
+
ATOM 765 CD GLN A 68 5.391 35.135 -8.772 0.50 0.00 C
|
| 766 |
+
ATOM 766 CG GLN A 68 6.540 34.848 -7.805 1.00 0.00 C
|
| 767 |
+
ATOM 767 N GLN A 68 6.697 33.552 -4.213 1.00 0.00 N
|
| 768 |
+
ATOM 768 NE2 GLN A 68 5.490 36.251 -9.491 0.50 0.00 N
|
| 769 |
+
ATOM 769 O GLN A 68 9.013 35.884 -5.414 1.00 0.00 O
|
| 770 |
+
ATOM 770 OE1 GLN A 68 4.429 34.364 -8.869 0.50 0.00 O
|
| 771 |
+
ATOM 771 H GLN A 68 5.852 33.394 -4.240 1.00 0.00 H
|
| 772 |
+
ATOM 772 HA GLN A 68 7.834 33.746 -5.830 1.00 0.00 H
|
| 773 |
+
ATOM 773 HB2 GLN A 68 5.354 34.080 -6.223 1.00 0.00 H
|
| 774 |
+
ATOM 774 HB3 GLN A 68 5.711 35.581 -5.995 1.00 0.00 H
|
| 775 |
+
ATOM 775 HG2 GLN A 68 7.200 35.555 -7.879 1.00 0.00 H
|
| 776 |
+
ATOM 776 HG3 GLN A 68 6.977 34.023 -8.068 1.00 0.00 H
|
| 777 |
+
ATOM 777 HE21 GLN A 68 6.174 36.764 -9.397 0.50 0.00 H
|
| 778 |
+
ATOM 778 HE22 GLN A 68 4.870 36.459 -10.049 0.50 0.00 H
|
| 779 |
+
ATOM 779 C GLN A 69 9.428 36.989 -2.576 1.00 0.00 C
|
| 780 |
+
ATOM 780 CA GLN A 69 8.115 37.343 -3.248 1.00 0.00 C
|
| 781 |
+
ATOM 781 CB GLN A 69 7.202 38.047 -2.237 1.00 0.00 C
|
| 782 |
+
ATOM 782 CD GLN A 69 8.206 40.365 -2.740 1.00 0.00 C
|
| 783 |
+
ATOM 783 CG GLN A 69 7.839 39.377 -1.649 1.00 0.00 C
|
| 784 |
+
ATOM 784 N GLN A 69 7.452 36.177 -3.811 1.00 0.00 N
|
| 785 |
+
ATOM 785 NE2 GLN A 69 7.210 41.091 -3.231 1.00 0.00 N
|
| 786 |
+
ATOM 786 O GLN A 69 10.377 37.762 -2.667 1.00 0.00 O
|
| 787 |
+
ATOM 787 OE1 GLN A 69 9.369 40.461 -3.151 1.00 0.00 O
|
| 788 |
+
ATOM 788 H GLN A 69 6.723 35.950 -3.415 1.00 0.00 H
|
| 789 |
+
ATOM 789 HA GLN A 69 8.307 37.939 -3.989 1.00 0.00 H
|
| 790 |
+
ATOM 790 HB2 GLN A 69 6.358 38.260 -2.664 1.00 0.00 H
|
| 791 |
+
ATOM 791 HB3 GLN A 69 7.005 37.438 -1.508 1.00 0.00 H
|
| 792 |
+
ATOM 792 HG2 GLN A 69 7.211 39.792 -1.037 1.00 0.00 H
|
| 793 |
+
ATOM 793 HG3 GLN A 69 8.631 39.155 -1.135 1.00 0.00 H
|
| 794 |
+
ATOM 794 HE21 GLN A 69 6.414 40.996 -2.919 1.00 0.00 H
|
| 795 |
+
ATOM 795 HE22 GLN A 69 7.360 41.657 -3.861 1.00 0.00 H
|
| 796 |
+
ATOM 796 C TYR A 70 11.771 35.050 -2.261 1.00 0.00 C
|
| 797 |
+
ATOM 797 CA TYR A 70 10.710 35.436 -1.253 1.00 0.00 C
|
| 798 |
+
ATOM 798 CB TYR A 70 10.440 34.259 -0.296 1.00 0.00 C
|
| 799 |
+
ATOM 799 CD1 TYR A 70 12.529 32.831 -0.220 1.00 0.00 C
|
| 800 |
+
ATOM 800 CD2 TYR A 70 12.024 34.203 1.680 1.00 0.00 C
|
| 801 |
+
ATOM 801 CE1 TYR A 70 13.690 32.385 0.409 1.00 0.00 C
|
| 802 |
+
ATOM 802 CE2 TYR A 70 13.188 33.762 2.318 1.00 0.00 C
|
| 803 |
+
ATOM 803 CG TYR A 70 11.680 33.746 0.403 1.00 0.00 C
|
| 804 |
+
ATOM 804 CZ TYR A 70 14.013 32.854 1.672 1.00 0.00 C
|
| 805 |
+
ATOM 805 N TYR A 70 9.480 35.847 -1.904 1.00 0.00 N
|
| 806 |
+
ATOM 806 O TYR A 70 12.928 35.421 -2.081 1.00 0.00 O
|
| 807 |
+
ATOM 807 OH TYR A 70 15.165 32.418 2.280 1.00 0.00 O
|
| 808 |
+
ATOM 808 H TYR A 70 8.821 35.302 -1.814 1.00 0.00 H
|
| 809 |
+
ATOM 809 HA TYR A 70 11.041 36.193 -0.745 1.00 0.00 H
|
| 810 |
+
ATOM 810 HB2 TYR A 70 9.794 34.537 0.372 1.00 0.00 H
|
| 811 |
+
ATOM 811 HB3 TYR A 70 10.036 33.532 -0.796 1.00 0.00 H
|
| 812 |
+
ATOM 812 HD1 TYR A 70 12.317 32.514 -1.068 1.00 0.00 H
|
| 813 |
+
ATOM 813 HD2 TYR A 70 11.469 34.811 2.112 1.00 0.00 H
|
| 814 |
+
ATOM 814 HE1 TYR A 70 14.246 31.774 -0.018 1.00 0.00 H
|
| 815 |
+
ATOM 815 HE2 TYR A 70 13.406 34.074 3.166 1.00 0.00 H
|
| 816 |
+
ATOM 816 HH TYR A 70 15.275 31.601 2.119 1.00 0.00 H
|
| 817 |
+
ATOM 817 C GLU A 71 12.899 35.072 -5.142 1.00 0.00 C
|
| 818 |
+
ATOM 818 CA GLU A 71 12.319 33.906 -4.341 1.00 0.00 C
|
| 819 |
+
ATOM 819 CB GLU A 71 11.651 32.905 -5.312 1.00 0.00 C
|
| 820 |
+
ATOM 820 CD GLU A 71 12.480 30.761 -4.048 1.00 0.00 C
|
| 821 |
+
ATOM 821 CG GLU A 71 11.289 31.472 -4.693 1.00 0.00 C
|
| 822 |
+
ATOM 822 N GLU A 71 11.378 34.325 -3.305 1.00 0.00 N
|
| 823 |
+
ATOM 823 O GLU A 71 13.842 34.866 -5.898 1.00 0.00 O
|
| 824 |
+
ATOM 824 OE1 GLU A 71 13.641 31.012 -4.454 1.00 0.00 O
|
| 825 |
+
ATOM 825 OE2 GLU A 71 12.247 29.931 -3.141 1.00 0.00 O
|
| 826 |
+
ATOM 826 H GLU A 71 10.568 34.065 -3.433 1.00 0.00 H
|
| 827 |
+
ATOM 827 HA GLU A 71 13.055 33.481 -3.873 1.00 0.00 H
|
| 828 |
+
ATOM 828 HB2 GLU A 71 10.837 33.306 -5.654 1.00 0.00 H
|
| 829 |
+
ATOM 829 HB3 GLU A 71 12.242 32.772 -6.070 1.00 0.00 H
|
| 830 |
+
ATOM 830 HG2 GLU A 71 10.591 31.583 -4.029 1.00 0.00 H
|
| 831 |
+
ATOM 831 HG3 GLU A 71 10.927 30.908 -5.394 1.00 0.00 H
|
| 832 |
+
ATOM 832 C ALA A 72 13.707 38.323 -4.803 1.00 0.00 C
|
| 833 |
+
ATOM 833 CA ALA A 72 12.806 37.451 -5.676 1.00 0.00 C
|
| 834 |
+
ATOM 834 CB ALA A 72 11.609 38.269 -6.168 1.00 0.00 C
|
| 835 |
+
ATOM 835 N ALA A 72 12.333 36.264 -4.979 1.00 0.00 N
|
| 836 |
+
ATOM 836 O ALA A 72 14.466 39.130 -5.337 1.00 0.00 O
|
| 837 |
+
ATOM 837 H ALA A 72 11.662 36.406 -4.460 1.00 0.00 H
|
| 838 |
+
ATOM 838 HA ALA A 72 13.340 37.152 -6.429 1.00 0.00 H
|
| 839 |
+
ATOM 839 HB1 ALA A 72 11.926 39.060 -6.632 1.00 0.00 H
|
| 840 |
+
ATOM 840 HB2 ALA A 72 11.076 37.731 -6.774 1.00 0.00 H
|
| 841 |
+
ATOM 841 HB3 ALA A 72 11.066 38.536 -5.410 1.00 0.00 H
|
| 842 |
+
ATOM 842 C SER A 73 15.868 38.490 -2.468 1.00 0.00 C
|
| 843 |
+
ATOM 843 CA SER A 73 14.416 38.935 -2.549 1.00 0.00 C
|
| 844 |
+
ATOM 844 CB SER A 73 13.789 38.858 -1.146 1.00 0.00 C
|
| 845 |
+
ATOM 845 N SER A 73 13.614 38.160 -3.487 1.00 0.00 N
|
| 846 |
+
ATOM 846 O SER A 73 16.621 39.022 -1.656 1.00 0.00 O
|
| 847 |
+
ATOM 847 OG SER A 73 12.417 39.203 -1.196 1.00 0.00 O
|
| 848 |
+
ATOM 848 H SER A 73 13.083 37.596 -3.113 1.00 0.00 H
|
| 849 |
+
ATOM 849 HA SER A 73 14.419 39.845 -2.884 1.00 0.00 H
|
| 850 |
+
ATOM 850 HB2 SER A 73 13.890 37.961 -0.790 1.00 0.00 H
|
| 851 |
+
ATOM 851 HB3 SER A 73 14.257 39.457 -0.543 1.00 0.00 H
|
| 852 |
+
ATOM 852 HG SER A 73 11.989 38.595 -1.587 1.00 0.00 H
|
| 853 |
+
ATOM 853 C ARG A 74 18.432 37.589 -4.482 1.00 0.00 C
|
| 854 |
+
ATOM 854 CA ARG A 74 17.602 37.002 -3.342 1.00 0.00 C
|
| 855 |
+
ATOM 855 CB ARG A 74 17.570 35.469 -3.478 1.00 0.00 C
|
| 856 |
+
ATOM 856 CD ARG A 74 16.252 33.320 -4.308 1.00 0.00 C
|
| 857 |
+
ATOM 857 CG ARG A 74 16.241 34.912 -4.172 1.00 0.00 C
|
| 858 |
+
ATOM 858 CZ ARG A 74 16.844 31.326 -2.984 1.00 0.00 C
|
| 859 |
+
ATOM 859 N ARG A 74 16.240 37.520 -3.294 1.00 0.00 N
|
| 860 |
+
ATOM 860 NE ARG A 74 16.656 32.640 -3.079 1.00 0.00 N
|
| 861 |
+
ATOM 861 NH1 ARG A 74 16.661 30.551 -4.046 1.00 0.00 N
|
| 862 |
+
ATOM 862 NH2 ARG A 74 17.219 30.787 -1.831 1.00 0.00 N
|
| 863 |
+
ATOM 863 O ARG A 74 18.882 36.802 -5.341 1.00 0.00 O
|
| 864 |
+
ATOM 864 H ARG A 74 15.704 37.140 -3.848 1.00 0.00 H
|
| 865 |
+
ATOM 865 HA ARG A 74 18.028 37.267 -2.512 1.00 0.00 H
|
| 866 |
+
ATOM 866 HB2 ARG A 74 18.339 35.182 -3.994 1.00 0.00 H
|
| 867 |
+
ATOM 867 HB3 ARG A 74 17.656 35.072 -2.597 1.00 0.00 H
|
| 868 |
+
ATOM 868 HG2 ARG A 74 15.468 35.185 -3.653 1.00 0.00 H
|
| 869 |
+
ATOM 869 HG3 ARG A 74 16.147 35.309 -5.052 1.00 0.00 H
|
| 870 |
+
ATOM 870 HD2 ARG A 74 15.366 33.017 -4.562 1.00 0.00 H
|
| 871 |
+
ATOM 871 HD3 ARG A 74 16.855 33.067 -5.024 1.00 0.00 H
|
| 872 |
+
ATOM 872 HE ARG A 74 16.780 33.118 -2.375 1.00 0.00 H
|
| 873 |
+
ATOM 873 HH11 ARG A 74 16.421 30.898 -4.795 1.00 0.00 H
|
| 874 |
+
ATOM 874 HH12 ARG A 74 16.782 29.702 -3.985 1.00 0.00 H
|
| 875 |
+
ATOM 875 HH21 ARG A 74 17.341 31.287 -1.142 1.00 0.00 H
|
| 876 |
+
ATOM 876 HH22 ARG A 74 17.340 29.938 -1.773 1.00 0.00 H
|
| 877 |
+
TER 877 ARG A 74
|
| 878 |
+
END
|
1rhm/1rhm_ligand.mol2
ADDED
|
@@ -0,0 +1,95 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1rhm_ligand
|
| 7 |
+
39 40 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C7 -44.2300 38.5980 90.0000 C.ar 1 NA4 -0.0149
|
| 14 |
+
2 C8 -44.2130 39.4770 91.0470 C.ar 1 NA4 0.0162
|
| 15 |
+
3 C9 -45.3710 39.7180 91.7550 C.ar 1 NA4 0.0232
|
| 16 |
+
4 N2 -46.5280 39.1320 91.4680 N.ar 1 NA4 -0.2900
|
| 17 |
+
5 C10 -46.5380 38.2710 90.4390 C.ar 1 NA4 0.0308
|
| 18 |
+
6 C6 -45.4200 37.9600 89.6710 C.ar 1 NA4 0.0779
|
| 19 |
+
7 C5 -45.4580 36.8850 88.6230 C.2 1 NA4 0.2132
|
| 20 |
+
8 O4 -44.4380 36.4160 88.1170 O.2 1 NA4 -0.3816
|
| 21 |
+
9 N1 -46.6910 36.5090 88.2860 N.am 1 NA4 -0.2782
|
| 22 |
+
10 C3 -46.9760 35.4450 87.3330 C.3 1 NA4 0.0760
|
| 23 |
+
11 C2 -48.1330 34.5600 87.8220 C.3 1 NA4 0.0254
|
| 24 |
+
12 C4 -47.0570 35.8550 85.8100 C.3 1 NA4 0.0686
|
| 25 |
+
13 O3 -47.0660 34.6830 84.9760 O.3 1 NA4 -0.3926
|
| 26 |
+
14 C1 -47.8760 33.9770 89.2150 C.2 1 NA4 0.0371
|
| 27 |
+
15 O2 -48.8260 33.5150 89.8880 O.co2 1 NA4 -0.5689
|
| 28 |
+
16 O1 -46.7120 33.9510 89.6400 O.co2 1 NA4 -0.5689
|
| 29 |
+
17 C15 -42.1310 42.4560 91.8260 C.ar 1 NA4 -0.0464
|
| 30 |
+
18 C16 -43.2250 41.6520 91.5830 C.ar 1 NA4 -0.0490
|
| 31 |
+
19 C11 -43.0400 40.3440 91.2110 C.ar 1 NA4 -0.0074
|
| 32 |
+
20 C12 -41.7650 39.8270 91.0750 C.ar 1 NA4 -0.0490
|
| 33 |
+
21 C13 -40.6690 40.6280 91.3180 C.ar 1 NA4 -0.0464
|
| 34 |
+
22 C14 -40.8560 41.9470 91.6920 C.ar 1 NA4 0.0107
|
| 35 |
+
23 C17 -39.7560 42.7850 91.9310 C.2 1 NA4 0.0632
|
| 36 |
+
24 O5 -38.6160 42.2920 91.7780 O.co2 1 NA4 -0.5606
|
| 37 |
+
25 O6 -39.9900 43.9690 92.2780 O.co2 1 NA4 -0.5606
|
| 38 |
+
26 H1 -43.3269 38.4012 89.4337 H 1 NA4 0.0795
|
| 39 |
+
27 H2 -45.3358 40.4169 92.5829 H 1 NA4 0.0864
|
| 40 |
+
28 H3 -47.4757 37.7874 90.1903 H 1 NA4 0.0873
|
| 41 |
+
29 H4 -47.4625 36.9830 88.7104 H 1 NA4 0.1852
|
| 42 |
+
30 H5 -46.0894 34.7955 87.3787 H 1 NA4 0.0597
|
| 43 |
+
31 H6 -48.2677 33.7309 87.1118 H 1 NA4 0.0454
|
| 44 |
+
32 H7 -49.0505 35.1658 87.8568 H 1 NA4 0.0454
|
| 45 |
+
33 H8 -46.1851 36.4751 85.5545 H 1 NA4 0.0581
|
| 46 |
+
34 H9 -47.9789 36.4297 85.6377 H 1 NA4 0.0581
|
| 47 |
+
35 H10 -47.8195 34.1467 85.1934 H 1 NA4 0.2095
|
| 48 |
+
36 H11 -42.2733 43.4889 92.1226 H 1 NA4 0.0652
|
| 49 |
+
37 H12 -44.2274 42.0518 91.6855 H 1 NA4 0.0637
|
| 50 |
+
38 H13 -41.6270 38.7937 90.7778 H 1 NA4 0.0637
|
| 51 |
+
39 H14 -39.6671 40.2267 91.2166 H 1 NA4 0.0652
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 2 1 ar
|
| 54 |
+
2 1 6 ar
|
| 55 |
+
3 2 3 ar
|
| 56 |
+
4 19 2 1
|
| 57 |
+
5 3 4 ar
|
| 58 |
+
6 4 5 ar
|
| 59 |
+
7 6 5 ar
|
| 60 |
+
8 6 7 1
|
| 61 |
+
9 7 8 2
|
| 62 |
+
10 7 9 am
|
| 63 |
+
11 9 10 1
|
| 64 |
+
12 10 11 1
|
| 65 |
+
13 10 12 1
|
| 66 |
+
14 11 14 1
|
| 67 |
+
15 12 13 1
|
| 68 |
+
16 14 15 ar
|
| 69 |
+
17 14 16 ar
|
| 70 |
+
18 18 17 ar
|
| 71 |
+
19 17 22 ar
|
| 72 |
+
20 18 19 ar
|
| 73 |
+
21 19 20 ar
|
| 74 |
+
22 20 21 ar
|
| 75 |
+
23 21 22 ar
|
| 76 |
+
24 22 23 1
|
| 77 |
+
25 23 24 ar
|
| 78 |
+
26 23 25 ar
|
| 79 |
+
27 1 26 1
|
| 80 |
+
28 3 27 1
|
| 81 |
+
29 5 28 1
|
| 82 |
+
30 9 29 1
|
| 83 |
+
31 10 30 1
|
| 84 |
+
32 11 31 1
|
| 85 |
+
33 11 32 1
|
| 86 |
+
34 12 33 1
|
| 87 |
+
35 12 34 1
|
| 88 |
+
36 13 35 1
|
| 89 |
+
37 17 36 1
|
| 90 |
+
38 18 37 1
|
| 91 |
+
39 20 38 1
|
| 92 |
+
40 21 39 1
|
| 93 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 94 |
+
1 NA4 1
|
| 95 |
+
|
1rhm/1rhm_ligand.sdf
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1rhm_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
41 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-44.2300 38.5980 90.0000 C 0 0 0 0 0
|
| 6 |
+
-44.2130 39.4770 91.0470 C 0 0 0 0 0
|
| 7 |
+
-45.3710 39.7180 91.7550 C 0 0 0 0 0
|
| 8 |
+
-46.5280 39.1320 91.4680 N 0 0 0 0 0
|
| 9 |
+
-46.5380 38.2710 90.4390 C 0 0 0 0 0
|
| 10 |
+
-45.4200 37.9600 89.6710 C 0 0 0 0 0
|
| 11 |
+
-45.4580 36.8850 88.6230 C 0 0 0 0 0
|
| 12 |
+
-44.4380 36.4160 88.1170 O 0 0 0 0 0
|
| 13 |
+
-46.6910 36.5090 88.2860 N 0 0 0 0 0
|
| 14 |
+
-46.9760 35.4450 87.3330 C 0 0 0 0 0
|
| 15 |
+
-48.1330 34.5600 87.8220 C 0 0 0 0 0
|
| 16 |
+
-47.0570 35.8550 85.8100 C 0 0 0 0 0
|
| 17 |
+
-47.0660 34.6830 84.9760 O 0 0 0 0 0
|
| 18 |
+
-47.8760 33.9770 89.2150 C 0 0 0 0 0
|
| 19 |
+
-48.8260 33.5150 89.8880 O 0 0 0 0 0
|
| 20 |
+
-46.7120 33.9510 89.6400 O 0 0 0 0 0
|
| 21 |
+
-42.1310 42.4560 91.8260 C 0 0 0 0 0
|
| 22 |
+
-43.2250 41.6520 91.5830 C 0 0 0 0 0
|
| 23 |
+
-43.0400 40.3440 91.2110 C 0 0 0 0 0
|
| 24 |
+
-41.7650 39.8270 91.0750 C 0 0 0 0 0
|
| 25 |
+
-40.6690 40.6280 91.3180 C 0 0 0 0 0
|
| 26 |
+
-40.8560 41.9470 91.6920 C 0 0 0 0 0
|
| 27 |
+
-39.7560 42.7850 91.9310 C 0 0 0 0 0
|
| 28 |
+
-38.6160 42.2920 91.7780 O 0 0 0 0 0
|
| 29 |
+
-39.9900 43.9690 92.2780 O 0 0 0 0 0
|
| 30 |
+
-43.3219 38.4001 89.4306 H 0 0 0 0 0
|
| 31 |
+
-45.3356 40.4208 92.5874 H 0 0 0 0 0
|
| 32 |
+
-47.4809 37.7847 90.1890 H 0 0 0 0 0
|
| 33 |
+
-47.4780 36.9925 88.7188 H 0 0 0 0 0
|
| 34 |
+
-46.0749 34.8318 87.3209 H 0 0 0 0 0
|
| 35 |
+
-48.2399 33.7296 87.1240 H 0 0 0 0 0
|
| 36 |
+
-49.0297 35.1774 87.8756 H 0 0 0 0 0
|
| 37 |
+
-46.1880 36.4631 85.5590 H 0 0 0 0 0
|
| 38 |
+
-47.9751 36.4179 85.6418 H 0 0 0 0 0
|
| 39 |
+
-47.1154 34.9477 84.0545 H 0 0 0 0 0
|
| 40 |
+
-49.6452 33.6231 89.3993 H 0 0 0 0 0
|
| 41 |
+
-42.2741 43.4946 92.1242 H 0 0 0 0 0
|
| 42 |
+
-44.2329 42.0540 91.6860 H 0 0 0 0 0
|
| 43 |
+
-41.6263 38.7880 90.7762 H 0 0 0 0 0
|
| 44 |
+
-39.6616 40.2245 91.2161 H 0 0 0 0 0
|
| 45 |
+
-40.9390 44.1057 92.3256 H 0 0 0 0 0
|
| 46 |
+
2 1 4 0 0 0
|
| 47 |
+
1 6 4 0 0 0
|
| 48 |
+
2 3 4 0 0 0
|
| 49 |
+
19 2 1 0 0 0
|
| 50 |
+
3 4 4 0 0 0
|
| 51 |
+
4 5 4 0 0 0
|
| 52 |
+
6 5 4 0 0 0
|
| 53 |
+
6 7 1 0 0 0
|
| 54 |
+
7 8 2 0 0 0
|
| 55 |
+
7 9 1 0 0 0
|
| 56 |
+
9 10 1 0 0 0
|
| 57 |
+
10 11 1 0 0 0
|
| 58 |
+
10 12 1 0 0 0
|
| 59 |
+
11 14 1 0 0 0
|
| 60 |
+
12 13 1 0 0 0
|
| 61 |
+
14 15 1 0 0 0
|
| 62 |
+
14 16 2 0 0 0
|
| 63 |
+
18 17 4 0 0 0
|
| 64 |
+
17 22 4 0 0 0
|
| 65 |
+
18 19 4 0 0 0
|
| 66 |
+
19 20 4 0 0 0
|
| 67 |
+
20 21 4 0 0 0
|
| 68 |
+
21 22 4 0 0 0
|
| 69 |
+
22 23 1 0 0 0
|
| 70 |
+
23 24 2 0 0 0
|
| 71 |
+
23 25 1 0 0 0
|
| 72 |
+
1 26 1 0 0 0
|
| 73 |
+
3 27 1 0 0 0
|
| 74 |
+
5 28 1 0 0 0
|
| 75 |
+
9 29 1 0 0 0
|
| 76 |
+
10 30 1 0 0 0
|
| 77 |
+
11 31 1 0 0 0
|
| 78 |
+
11 32 1 0 0 0
|
| 79 |
+
12 33 1 0 0 0
|
| 80 |
+
12 34 1 0 0 0
|
| 81 |
+
13 35 1 0 0 0
|
| 82 |
+
15 36 1 0 0 0
|
| 83 |
+
17 37 1 0 0 0
|
| 84 |
+
18 38 1 0 0 0
|
| 85 |
+
20 39 1 0 0 0
|
| 86 |
+
21 40 1 0 0 0
|
| 87 |
+
25 41 1 0 0 0
|
| 88 |
+
M END
|
| 89 |
+
$$$$
|
1rhm/1rhm_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rhm/1rhm_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rr6/1rr6_ligand.mol2
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1rr6_ligand
|
| 7 |
+
34 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C9 3.2110 18.4530 26.2170 C.2 1 IMH 0.0057
|
| 14 |
+
2 C8 3.1680 19.4400 27.1920 C.2 1 IMH 0.0223
|
| 15 |
+
3 N7 2.4250 19.1590 28.2330 N.pl3 1 IMH -0.2895
|
| 16 |
+
4 C5 1.9060 17.8950 27.9780 C.2 1 IMH 0.1348
|
| 17 |
+
5 C6 1.0120 17.0780 28.7820 C.2 1 IMH 0.2413
|
| 18 |
+
6 O6 0.5210 17.3670 29.8700 O.2 1 IMH -0.4013
|
| 19 |
+
7 N1 0.7010 15.8350 28.1940 N.am 1 IMH -0.2067
|
| 20 |
+
8 C2 1.1970 15.4030 26.9570 C.2 1 IMH 0.1146
|
| 21 |
+
9 N3 2.0430 16.1750 26.1910 N.2 1 IMH -0.3199
|
| 22 |
+
10 C4 2.3710 17.4170 26.7510 C.2 1 IMH 0.0184
|
| 23 |
+
11 O5' 1.5720 21.5590 23.5540 O.3 1 IMH -0.3894
|
| 24 |
+
12 C5' 1.5740 20.2070 23.1250 C.3 1 IMH 0.0894
|
| 25 |
+
13 C4' 2.9830 19.7470 23.0530 C.3 1 IMH 0.0313
|
| 26 |
+
14 N4' 3.6640 19.8410 24.3220 N.4 1 IMH 0.2435
|
| 27 |
+
15 C3' 3.0510 18.3220 22.5980 C.3 1 IMH 0.1317
|
| 28 |
+
16 O3' 4.0010 18.3120 21.5170 O.3 1 IMH -0.3832
|
| 29 |
+
17 C2' 3.5140 17.5610 23.8110 C.3 1 IMH 0.1327
|
| 30 |
+
18 O2' 4.5560 16.6300 23.4710 O.3 1 IMH -0.3821
|
| 31 |
+
19 C1' 4.0060 18.5610 24.8960 C.3 1 IMH 0.0244
|
| 32 |
+
20 H1 3.7120 20.3787 27.0981 H 1 IMH 0.0779
|
| 33 |
+
21 H2 2.2606 19.7477 29.0621 H 1 IMH 0.2273
|
| 34 |
+
22 H3 0.0870 15.2224 28.6918 H 1 IMH 0.2519
|
| 35 |
+
23 H4 0.9033 14.4216 26.5876 H 1 IMH 0.1426
|
| 36 |
+
24 H5 2.0578 22.0881 22.9323 H 1 IMH 0.2097
|
| 37 |
+
25 H6 1.1058 20.1303 22.1326 H 1 IMH 0.0614
|
| 38 |
+
26 H7 1.0160 19.5875 23.8426 H 1 IMH 0.0614
|
| 39 |
+
27 H8 3.5109 20.3802 22.3247 H 1 IMH 0.0900
|
| 40 |
+
28 H9 3.0648 20.3294 24.9689 H 1 IMH 0.2029
|
| 41 |
+
29 H10 4.5137 20.3666 24.1886 H 1 IMH 0.2029
|
| 42 |
+
30 H11 2.0755 17.9467 22.2551 H 1 IMH 0.0680
|
| 43 |
+
31 H12 4.0891 17.4272 21.1825 H 1 IMH 0.2102
|
| 44 |
+
32 H13 2.6620 16.9946 24.2152 H 1 IMH 0.0693
|
| 45 |
+
33 H14 5.2955 17.1029 23.1076 H 1 IMH 0.2103
|
| 46 |
+
34 H15 5.0847 18.4522 25.0820 H 1 IMH 0.0961
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 2 2
|
| 49 |
+
2 1 10 1
|
| 50 |
+
3 19 1 1
|
| 51 |
+
4 2 3 1
|
| 52 |
+
5 4 3 1
|
| 53 |
+
6 4 5 1
|
| 54 |
+
7 10 4 2
|
| 55 |
+
8 5 6 2
|
| 56 |
+
9 5 7 am
|
| 57 |
+
10 8 7 1
|
| 58 |
+
11 9 8 2
|
| 59 |
+
12 10 9 1
|
| 60 |
+
13 12 11 1
|
| 61 |
+
14 13 12 1
|
| 62 |
+
15 14 13 1
|
| 63 |
+
16 13 15 1
|
| 64 |
+
17 14 19 1
|
| 65 |
+
18 15 16 1
|
| 66 |
+
19 15 17 1
|
| 67 |
+
20 17 18 1
|
| 68 |
+
21 17 19 1
|
| 69 |
+
22 2 20 1
|
| 70 |
+
23 3 21 1
|
| 71 |
+
24 7 22 1
|
| 72 |
+
25 8 23 1
|
| 73 |
+
26 11 24 1
|
| 74 |
+
27 12 25 1
|
| 75 |
+
28 12 26 1
|
| 76 |
+
29 13 27 1
|
| 77 |
+
30 14 28 1
|
| 78 |
+
31 14 29 1
|
| 79 |
+
32 15 30 1
|
| 80 |
+
33 16 31 1
|
| 81 |
+
34 17 32 1
|
| 82 |
+
35 18 33 1
|
| 83 |
+
36 19 34 1
|
| 84 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 85 |
+
1 IMH 1
|
| 86 |
+
|
1rr6/1rr6_ligand.sdf
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1rr6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.2110 18.4530 26.2170 C 0 0 0 0 0
|
| 6 |
+
3.1680 19.4400 27.1920 C 0 0 0 0 0
|
| 7 |
+
2.4250 19.1590 28.2330 N 0 0 0 0 0
|
| 8 |
+
1.9060 17.8950 27.9780 C 0 0 0 0 0
|
| 9 |
+
1.0120 17.0780 28.7820 C 0 0 0 0 0
|
| 10 |
+
0.5210 17.3670 29.8700 O 0 0 0 0 0
|
| 11 |
+
0.7010 15.8350 28.1940 N 0 0 0 0 0
|
| 12 |
+
1.1970 15.4030 26.9570 C 0 0 0 0 0
|
| 13 |
+
2.0430 16.1750 26.1910 N 0 0 0 0 0
|
| 14 |
+
2.3710 17.4170 26.7510 C 0 0 0 0 0
|
| 15 |
+
1.5720 21.5590 23.5540 O 0 0 0 0 0
|
| 16 |
+
1.5740 20.2070 23.1250 C 0 0 0 0 0
|
| 17 |
+
2.9830 19.7470 23.0530 C 0 0 0 0 0
|
| 18 |
+
3.6640 19.8410 24.3220 N 0 3 0 0 0
|
| 19 |
+
3.0510 18.3220 22.5980 C 0 0 0 0 0
|
| 20 |
+
4.0010 18.3120 21.5170 O 0 0 0 0 0
|
| 21 |
+
3.5140 17.5610 23.8110 C 0 0 0 0 0
|
| 22 |
+
4.5560 16.6300 23.4710 O 0 0 0 0 0
|
| 23 |
+
4.0060 18.5610 24.8960 C 0 0 0 0 0
|
| 24 |
+
3.7125 20.3796 27.0981 H 0 0 0 0 0
|
| 25 |
+
0.0747 15.2102 28.7017 H 0 0 0 0 0
|
| 26 |
+
0.9030 14.4207 26.5872 H 0 0 0 0 0
|
| 27 |
+
0.6672 21.8754 23.6069 H 0 0 0 0 0
|
| 28 |
+
1.1014 20.1232 22.1464 H 0 0 0 0 0
|
| 29 |
+
1.0132 19.5898 23.8269 H 0 0 0 0 0
|
| 30 |
+
3.4773 20.4063 22.3395 H 0 0 0 0 0
|
| 31 |
+
3.0317 20.3070 24.9727 H 0 0 0 0 0
|
| 32 |
+
4.5360 20.3456 24.1626 H 0 0 0 0 0
|
| 33 |
+
2.1224 17.8800 22.2368 H 0 0 0 0 0
|
| 34 |
+
4.0900 17.4179 21.1789 H 0 0 0 0 0
|
| 35 |
+
2.6752 16.9876 24.2055 H 0 0 0 0 0
|
| 36 |
+
4.8327 16.1588 24.2603 H 0 0 0 0 0
|
| 37 |
+
5.0562 18.3901 25.1325 H 0 0 0 0 0
|
| 38 |
+
1 2 4 0 0 0
|
| 39 |
+
1 10 4 0 0 0
|
| 40 |
+
19 1 1 0 0 0
|
| 41 |
+
2 3 4 0 0 0
|
| 42 |
+
4 3 4 0 0 0
|
| 43 |
+
4 5 1 0 0 0
|
| 44 |
+
10 4 4 0 0 0
|
| 45 |
+
5 6 2 0 0 0
|
| 46 |
+
5 7 1 0 0 0
|
| 47 |
+
8 7 1 0 0 0
|
| 48 |
+
9 8 2 0 0 0
|
| 49 |
+
10 9 1 0 0 0
|
| 50 |
+
12 11 1 0 0 0
|
| 51 |
+
13 12 1 0 0 0
|
| 52 |
+
14 13 1 0 0 0
|
| 53 |
+
13 15 1 0 0 0
|
| 54 |
+
14 19 1 0 0 0
|
| 55 |
+
15 16 1 0 0 0
|
| 56 |
+
15 17 1 0 0 0
|
| 57 |
+
17 18 1 0 0 0
|
| 58 |
+
17 19 1 0 0 0
|
| 59 |
+
2 20 1 0 0 0
|
| 60 |
+
7 21 1 0 0 0
|
| 61 |
+
8 22 1 0 0 0
|
| 62 |
+
11 23 1 0 0 0
|
| 63 |
+
12 24 1 0 0 0
|
| 64 |
+
12 25 1 0 0 0
|
| 65 |
+
13 26 1 0 0 0
|
| 66 |
+
14 27 1 0 0 0
|
| 67 |
+
14 28 1 0 0 0
|
| 68 |
+
15 29 1 0 0 0
|
| 69 |
+
16 30 1 0 0 0
|
| 70 |
+
17 31 1 0 0 0
|
| 71 |
+
18 32 1 0 0 0
|
| 72 |
+
19 33 1 0 0 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
1rr6/1rr6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rr6/1rr6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sz0/1sz0_ligand.mol2
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1sz0_ligand
|
| 7 |
+
27 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 31.7030 -14.0640 19.9670 C.3 1 M6P 0.1854
|
| 14 |
+
2 C2 31.9870 -12.8300 19.0580 C.3 1 M6P 0.1339
|
| 15 |
+
3 C3 31.7570 -11.4800 19.8390 C.3 1 M6P 0.1141
|
| 16 |
+
4 C4 30.2920 -11.4500 20.3370 C.3 1 M6P 0.1122
|
| 17 |
+
5 C5 30.0740 -12.6690 21.2810 C.3 1 M6P 0.1176
|
| 18 |
+
6 C6 28.6550 -12.7760 21.8050 C.3 1 M6P 0.1071
|
| 19 |
+
7 O1 32.6570 -14.1280 21.0660 O.3 1 M6P -0.3649
|
| 20 |
+
8 O2 31.0370 -12.8810 17.9900 O.3 1 M6P -0.3841
|
| 21 |
+
9 O3 32.0160 -10.3720 18.9780 O.3 1 M6P -0.3864
|
| 22 |
+
10 O4 30.0380 -10.2390 21.0600 O.3 1 M6P -0.3865
|
| 23 |
+
11 O5 30.3520 -13.9310 20.5510 O.3 1 M6P -0.3404
|
| 24 |
+
12 O6 28.5740 -13.9020 22.6660 O.3 1 M6P -0.2734
|
| 25 |
+
13 P 27.2110 -14.2900 23.3500 P.3 1 M6P 0.2008
|
| 26 |
+
14 O1P 27.4150 -15.5850 24.2920 O.co2 1 M6P -0.5537
|
| 27 |
+
15 O2P 26.1980 -14.6920 22.1800 O.co2 1 M6P -0.5537
|
| 28 |
+
16 O3P 26.6090 -13.0570 24.1760 O.co2 1 M6P -0.5537
|
| 29 |
+
17 H1 31.7661 -14.9836 19.3668 H 1 M6P 0.0935
|
| 30 |
+
18 H2 33.0160 -12.8710 18.6715 H 1 M6P 0.0671
|
| 31 |
+
19 H3 32.4378 -11.4328 20.7017 H 1 M6P 0.0648
|
| 32 |
+
20 H4 29.6074 -11.5147 19.4785 H 1 M6P 0.0647
|
| 33 |
+
21 H5 30.7637 -12.5745 22.1327 H 1 M6P 0.0650
|
| 34 |
+
22 H6 27.9577 -12.9020 20.9636 H 1 M6P 0.0639
|
| 35 |
+
23 H7 28.3960 -11.8638 22.3625 H 1 M6P 0.0639
|
| 36 |
+
24 H8 33.5360 -14.2139 20.7162 H 1 M6P 0.2126
|
| 37 |
+
25 H9 31.1704 -12.1380 17.4133 H 1 M6P 0.2101
|
| 38 |
+
26 H10 31.8676 -9.5624 19.4523 H 1 M6P 0.2100
|
| 39 |
+
27 H11 30.1707 -9.4945 20.4851 H 1 M6P 0.2100
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 1 2 1
|
| 42 |
+
2 1 7 1
|
| 43 |
+
3 1 11 1
|
| 44 |
+
4 2 3 1
|
| 45 |
+
5 2 8 1
|
| 46 |
+
6 3 4 1
|
| 47 |
+
7 3 9 1
|
| 48 |
+
8 4 5 1
|
| 49 |
+
9 4 10 1
|
| 50 |
+
10 5 6 1
|
| 51 |
+
11 5 11 1
|
| 52 |
+
12 6 12 1
|
| 53 |
+
13 12 13 1
|
| 54 |
+
14 13 14 ar
|
| 55 |
+
15 13 15 ar
|
| 56 |
+
16 13 16 ar
|
| 57 |
+
17 1 17 1
|
| 58 |
+
18 2 18 1
|
| 59 |
+
19 3 19 1
|
| 60 |
+
20 4 20 1
|
| 61 |
+
21 5 21 1
|
| 62 |
+
22 6 22 1
|
| 63 |
+
23 6 23 1
|
| 64 |
+
24 7 24 1
|
| 65 |
+
25 8 25 1
|
| 66 |
+
26 9 26 1
|
| 67 |
+
27 10 27 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 M6P 1
|
| 70 |
+
|
1sz0/1sz0_ligand.sdf
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1sz0_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
29 29 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
31.7030 -14.0640 19.9670 C 0 0 0 0 0
|
| 6 |
+
31.9870 -12.8300 19.0580 C 0 0 0 0 0
|
| 7 |
+
31.7570 -11.4800 19.8390 C 0 0 0 0 0
|
| 8 |
+
30.2920 -11.4500 20.3370 C 0 0 0 0 0
|
| 9 |
+
30.0740 -12.6690 21.2810 C 0 0 0 0 0
|
| 10 |
+
28.6550 -12.7760 21.8050 C 0 0 0 0 0
|
| 11 |
+
32.6570 -14.1280 21.0660 O 0 0 0 0 0
|
| 12 |
+
31.0370 -12.8810 17.9900 O 0 0 0 0 0
|
| 13 |
+
32.0160 -10.3720 18.9780 O 0 0 0 0 0
|
| 14 |
+
30.0380 -10.2390 21.0600 O 0 0 0 0 0
|
| 15 |
+
30.3520 -13.9310 20.5510 O 0 0 0 0 0
|
| 16 |
+
28.5740 -13.9020 22.6660 O 0 0 0 0 0
|
| 17 |
+
27.2110 -14.2900 23.3500 P 0 0 0 0 0
|
| 18 |
+
27.4150 -15.5850 24.2920 O 0 0 0 0 0
|
| 19 |
+
26.1980 -14.6920 22.1800 O 0 0 0 0 0
|
| 20 |
+
26.6090 -13.0570 24.1760 O 0 0 0 0 0
|
| 21 |
+
31.7859 -14.9643 19.3582 H 0 0 0 0 0
|
| 22 |
+
33.0203 -12.8602 18.7124 H 0 0 0 0 0
|
| 23 |
+
32.4351 -11.4138 20.6899 H 0 0 0 0 0
|
| 24 |
+
29.6129 -11.4962 19.4857 H 0 0 0 0 0
|
| 25 |
+
30.7524 -12.5151 22.1201 H 0 0 0 0 0
|
| 26 |
+
27.9601 -12.8938 20.9735 H 0 0 0 0 0
|
| 27 |
+
28.3921 -11.8707 22.3521 H 0 0 0 0 0
|
| 28 |
+
33.5453 -14.2148 20.7125 H 0 0 0 0 0
|
| 29 |
+
31.1555 -13.6959 17.4965 H 0 0 0 0 0
|
| 30 |
+
32.9277 -10.4066 18.6792 H 0 0 0 0 0
|
| 31 |
+
30.1721 -9.4866 20.4790 H 0 0 0 0 0
|
| 32 |
+
28.0210 -15.3688 25.0044 H 0 0 0 0 0
|
| 33 |
+
27.2176 -12.8161 24.8783 H 0 0 0 0 0
|
| 34 |
+
1 2 1 0 0 0
|
| 35 |
+
1 7 1 0 0 0
|
| 36 |
+
1 11 1 0 0 0
|
| 37 |
+
2 3 1 0 0 0
|
| 38 |
+
2 8 1 0 0 0
|
| 39 |
+
3 4 1 0 0 0
|
| 40 |
+
3 9 1 0 0 0
|
| 41 |
+
4 5 1 0 0 0
|
| 42 |
+
4 10 1 0 0 0
|
| 43 |
+
5 6 1 0 0 0
|
| 44 |
+
5 11 1 0 0 0
|
| 45 |
+
6 12 1 0 0 0
|
| 46 |
+
12 13 1 0 0 0
|
| 47 |
+
13 14 1 0 0 0
|
| 48 |
+
13 15 2 0 0 0
|
| 49 |
+
13 16 1 0 0 0
|
| 50 |
+
1 17 1 0 0 0
|
| 51 |
+
2 18 1 0 0 0
|
| 52 |
+
3 19 1 0 0 0
|
| 53 |
+
4 20 1 0 0 0
|
| 54 |
+
5 21 1 0 0 0
|
| 55 |
+
6 22 1 0 0 0
|
| 56 |
+
6 23 1 0 0 0
|
| 57 |
+
7 24 1 0 0 0
|
| 58 |
+
8 25 1 0 0 0
|
| 59 |
+
9 26 1 0 0 0
|
| 60 |
+
10 27 1 0 0 0
|
| 61 |
+
14 28 1 0 0 0
|
| 62 |
+
16 29 1 0 0 0
|
| 63 |
+
M END
|
| 64 |
+
$$$$
|
1sz0/1sz0_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1sz0/1sz0_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tyn/1tyn_ligand.mol2
ADDED
|
@@ -0,0 +1,221 @@
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tyn_ligand
|
| 7 |
+
101 104 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 93.1750 -10.4510 59.0030 C.2 1 CTA 0.1762
|
| 14 |
+
2 C2 91.9840 -11.3020 58.9380 C.2 1 CTA -0.0006
|
| 15 |
+
3 C3 91.7300 -12.1370 59.9490 C.2 1 CTA -0.0328
|
| 16 |
+
4 C4 90.4580 -12.9230 60.0650 C.3 1 CTA 0.0881
|
| 17 |
+
5 N5 90.0390 -13.3620 58.7390 N.am 1 CTA -0.2650
|
| 18 |
+
6 C6 88.8800 -12.9780 58.2240 C.2 1 CTA 0.2066
|
| 19 |
+
7 C7 88.6130 -13.3610 56.7710 C.3 1 CTA 0.1405
|
| 20 |
+
8 N8 88.3710 -12.1300 56.0280 N.am 1 CTA -0.2616
|
| 21 |
+
9 C9 88.8880 -11.9110 54.8270 C.2 1 CTA 0.2096
|
| 22 |
+
10 C10 88.3430 -10.6100 54.1940 C.3 1 CTA 0.1663
|
| 23 |
+
11 C11 89.3300 -9.4490 54.4200 C.3 1 CTA 0.0851
|
| 24 |
+
12 N12 90.6510 -9.7720 53.9050 N.am 1 CTA -0.2772
|
| 25 |
+
13 C13 91.6580 -10.0950 54.7080 C.2 1 CTA 0.2023
|
| 26 |
+
14 C14 93.0000 -10.3320 54.0280 C.3 1 CTA 0.1336
|
| 27 |
+
15 C15 93.2370 -11.8090 53.7780 C.3 1 CTA -0.0104
|
| 28 |
+
16 C16 94.2310 -12.2970 54.7820 C.3 1 CTA -0.0281
|
| 29 |
+
17 C17 95.0890 -11.1010 55.1330 C.3 1 CTA 0.0369
|
| 30 |
+
18 N18 94.1210 -9.9700 54.9060 N.am 1 CTA -0.2498
|
| 31 |
+
19 C19 94.2290 -8.7450 55.4410 C.2 1 CTA 0.2086
|
| 32 |
+
20 C20 95.1840 -8.5840 56.6170 C.3 1 CTA 0.1512
|
| 33 |
+
21 C21 94.3920 -8.5970 57.9290 C.3 1 CTA 0.0699
|
| 34 |
+
22 N22 93.4330 -9.6970 57.9450 N.am 1 CTA -0.2872
|
| 35 |
+
23 O23 93.8850 -10.4570 60.0040 O.2 1 CTA -0.4012
|
| 36 |
+
24 C24 90.6480 -14.1270 60.9980 C.3 1 CTA 0.0126
|
| 37 |
+
25 C25 91.6490 -15.1240 60.4610 C.ar 1 CTA -0.0488
|
| 38 |
+
26 C26 91.2110 -16.1370 59.6300 C.ar 1 CTA -0.0685
|
| 39 |
+
27 C27 92.1090 -17.0400 59.0990 C.ar 1 CTA -0.0398
|
| 40 |
+
28 C28 93.4460 -16.9130 59.4130 C.ar 1 CTA 0.0805
|
| 41 |
+
29 C29 93.8960 -15.9050 60.2470 C.ar 1 CTA -0.0398
|
| 42 |
+
30 C30 92.9890 -15.0050 60.7750 C.ar 1 CTA -0.0685
|
| 43 |
+
31 O31 94.2980 -17.7620 58.9100 O.3 1 CTA -0.3376
|
| 44 |
+
32 O32 88.0640 -12.3030 58.8510 O.2 1 CTA -0.3941
|
| 45 |
+
33 C33 87.3780 -14.2590 56.6850 C.3 1 CTA 0.0214
|
| 46 |
+
34 C34 87.6160 -15.6440 57.2530 C.ar 1 CTA -0.0386
|
| 47 |
+
35 C35 88.4520 -16.5300 56.5900 C.ar 1 CTA -0.0601
|
| 48 |
+
36 C36 88.6490 -17.8050 57.1010 C.ar 1 CTA -0.0686
|
| 49 |
+
37 C37 88.0090 -18.1910 58.2680 C.ar 1 CTA -0.0687
|
| 50 |
+
38 C38 87.1750 -17.3020 58.9270 C.ar 1 CTA -0.0686
|
| 51 |
+
39 C39 86.9760 -16.0280 58.4220 C.ar 1 CTA -0.0601
|
| 52 |
+
40 O40 89.7140 -12.6520 54.2990 O.2 1 CTA -0.3940
|
| 53 |
+
41 O41 87.0170 -10.3300 54.5180 O.3 1 CTA -0.3691
|
| 54 |
+
42 C42 88.8830 -8.1050 53.8360 C.3 1 CTA -0.0221
|
| 55 |
+
43 C43 89.6420 -6.9410 54.4410 C.3 1 CTA -0.0175
|
| 56 |
+
44 C44 89.3550 -5.6200 53.7610 C.3 1 CTA 0.0626
|
| 57 |
+
45 N45 90.0250 -4.5320 54.4700 N.pl3 1 CTA -0.2723
|
| 58 |
+
46 C46 90.0500 -3.2700 54.0660 C.cat 1 CTA 0.2882
|
| 59 |
+
47 N47 89.4220 -2.9190 52.9490 N.pl3 1 CTA -0.2849
|
| 60 |
+
48 N48 90.6920 -2.3580 54.7890 N.pl3 1 CTA -0.2849
|
| 61 |
+
49 O49 91.5410 -10.2060 55.9360 O.2 1 CTA -0.3945
|
| 62 |
+
50 O50 93.5660 -7.7830 55.0240 O.2 1 CTA -0.3941
|
| 63 |
+
51 N51 95.9120 -7.3310 56.4670 N.am 1 CTA -0.2653
|
| 64 |
+
52 C52 96.9570 -7.0180 57.2290 C.2 1 CTA 0.1716
|
| 65 |
+
53 O53 97.3750 -7.7310 58.1500 O.2 1 CTA -0.3830
|
| 66 |
+
54 H1 91.3164 -11.2544 58.0789 H 1 CTA 0.0473
|
| 67 |
+
55 H2 92.4832 -12.2527 60.7270 H 1 CTA 0.0870
|
| 68 |
+
56 H3 89.6770 -12.2733 60.4868 H 1 CTA 0.0804
|
| 69 |
+
57 H4 90.6368 -13.9634 58.2090 H 1 CTA 0.1893
|
| 70 |
+
58 H5 89.4836 -13.8891 56.3549 H 1 CTA 0.0823
|
| 71 |
+
59 H6 87.7937 -11.4248 56.4396 H 1 CTA 0.1885
|
| 72 |
+
60 H7 88.3369 -10.7856 53.1081 H 1 CTA 0.0861
|
| 73 |
+
61 H8 89.4167 -9.3160 55.5085 H 1 CTA 0.0607
|
| 74 |
+
62 H9 90.8056 -9.7502 52.9173 H 1 CTA 0.1857
|
| 75 |
+
63 H10 93.0364 -9.7619 53.0880 H 1 CTA 0.0802
|
| 76 |
+
64 H11 93.6308 -11.9565 52.7616 H 1 CTA 0.0313
|
| 77 |
+
65 H12 92.2927 -12.3621 53.8892 H 1 CTA 0.0313
|
| 78 |
+
66 H13 94.8494 -13.0976 54.3500 H 1 CTA 0.0287
|
| 79 |
+
67 H14 93.7160 -12.6743 55.6778 H 1 CTA 0.0287
|
| 80 |
+
68 H15 95.9628 -11.0230 54.4694 H 1 CTA 0.0524
|
| 81 |
+
69 H16 95.4256 -11.1395 56.1795 H 1 CTA 0.0524
|
| 82 |
+
70 H17 95.9001 -9.4189 56.6224 H 1 CTA 0.0823
|
| 83 |
+
71 H18 93.8506 -7.6451 58.0328 H 1 CTA 0.0567
|
| 84 |
+
72 H19 95.0904 -8.7153 58.7706 H 1 CTA 0.0567
|
| 85 |
+
73 H20 92.9369 -9.8950 57.0996 H 1 CTA 0.1834
|
| 86 |
+
74 H21 89.6791 -14.6326 61.1230 H 1 CTA 0.0459
|
| 87 |
+
75 H22 91.0010 -13.7641 61.9746 H 1 CTA 0.0459
|
| 88 |
+
76 H23 90.1565 -16.2229 59.3939 H 1 CTA 0.0530
|
| 89 |
+
77 H24 91.7694 -17.8358 58.4460 H 1 CTA 0.0525
|
| 90 |
+
78 H25 94.9504 -15.8216 60.4844 H 1 CTA 0.0525
|
| 91 |
+
79 H26 93.3271 -14.2111 61.4311 H 1 CTA 0.0530
|
| 92 |
+
80 H27 93.8358 -18.3867 58.3635 H 1 CTA 0.2458
|
| 93 |
+
81 H28 87.0886 -14.3578 55.6284 H 1 CTA 0.0474
|
| 94 |
+
82 H29 86.5595 -13.7851 57.2466 H 1 CTA 0.0474
|
| 95 |
+
83 H30 88.9498 -16.2275 55.6758 H 1 CTA 0.0557
|
| 96 |
+
84 H31 89.3038 -18.4994 56.5871 H 1 CTA 0.0599
|
| 97 |
+
85 H32 88.1608 -19.1881 58.6652 H 1 CTA 0.0559
|
| 98 |
+
86 H33 86.6767 -17.6048 59.8408 H 1 CTA 0.0599
|
| 99 |
+
87 H34 86.3228 -15.3338 58.9382 H 1 CTA 0.0557
|
| 100 |
+
88 H35 86.7091 -9.6043 53.9879 H 1 CTA 0.2134
|
| 101 |
+
89 H36 87.8096 -7.9708 54.0354 H 1 CTA 0.0291
|
| 102 |
+
90 H37 89.0557 -8.1150 52.7497 H 1 CTA 0.0291
|
| 103 |
+
91 H38 90.7195 -7.1477 54.3612 H 1 CTA 0.0300
|
| 104 |
+
92 H39 89.3625 -6.8555 55.5015 H 1 CTA 0.0300
|
| 105 |
+
93 H40 88.2699 -5.4396 53.7606 H 1 CTA 0.0689
|
| 106 |
+
94 H41 89.7208 -5.6578 52.7243 H 1 CTA 0.0689
|
| 107 |
+
95 H42 90.5131 -4.7626 55.3472 H 1 CTA 0.2642
|
| 108 |
+
96 H43 89.4407 -1.9385 52.6340 H 1 CTA 0.2615
|
| 109 |
+
97 H44 88.9164 -3.6274 52.3981 H 1 CTA 0.2615
|
| 110 |
+
98 H45 91.1774 -2.6350 55.6542 H 1 CTA 0.2615
|
| 111 |
+
99 H46 90.7041 -1.3742 54.4841 H 1 CTA 0.2615
|
| 112 |
+
100 H47 95.6156 -6.6825 55.7658 H 1 CTA 0.1893
|
| 113 |
+
101 H48 97.4742 -6.0804 57.0307 H 1 CTA 0.1545
|
| 114 |
+
@<TRIPOS>BOND
|
| 115 |
+
1 1 2 1
|
| 116 |
+
2 1 22 am
|
| 117 |
+
3 1 23 2
|
| 118 |
+
4 2 3 2
|
| 119 |
+
5 3 4 1
|
| 120 |
+
6 4 5 1
|
| 121 |
+
7 4 24 1
|
| 122 |
+
8 5 6 am
|
| 123 |
+
9 6 7 1
|
| 124 |
+
10 6 32 2
|
| 125 |
+
11 7 8 1
|
| 126 |
+
12 7 33 1
|
| 127 |
+
13 8 9 am
|
| 128 |
+
14 9 10 1
|
| 129 |
+
15 9 40 2
|
| 130 |
+
16 10 11 1
|
| 131 |
+
17 10 41 1
|
| 132 |
+
18 11 12 1
|
| 133 |
+
19 11 42 1
|
| 134 |
+
20 12 13 am
|
| 135 |
+
21 13 14 1
|
| 136 |
+
22 13 49 2
|
| 137 |
+
23 14 15 1
|
| 138 |
+
24 14 18 1
|
| 139 |
+
25 15 16 1
|
| 140 |
+
26 16 17 1
|
| 141 |
+
27 17 18 1
|
| 142 |
+
28 18 19 am
|
| 143 |
+
29 19 20 1
|
| 144 |
+
30 19 50 2
|
| 145 |
+
31 20 21 1
|
| 146 |
+
32 20 51 1
|
| 147 |
+
33 21 22 1
|
| 148 |
+
34 24 25 1
|
| 149 |
+
35 25 26 ar
|
| 150 |
+
36 25 30 ar
|
| 151 |
+
37 26 27 ar
|
| 152 |
+
38 27 28 ar
|
| 153 |
+
39 28 29 ar
|
| 154 |
+
40 28 31 1
|
| 155 |
+
41 29 30 ar
|
| 156 |
+
42 33 34 1
|
| 157 |
+
43 34 35 ar
|
| 158 |
+
44 34 39 ar
|
| 159 |
+
45 35 36 ar
|
| 160 |
+
46 36 37 ar
|
| 161 |
+
47 37 38 ar
|
| 162 |
+
48 38 39 ar
|
| 163 |
+
49 42 43 1
|
| 164 |
+
50 43 44 1
|
| 165 |
+
51 44 45 1
|
| 166 |
+
52 45 46 ar
|
| 167 |
+
53 46 47 ar
|
| 168 |
+
54 46 48 ar
|
| 169 |
+
55 51 52 am
|
| 170 |
+
56 52 53 2
|
| 171 |
+
57 2 54 1
|
| 172 |
+
58 3 55 1
|
| 173 |
+
59 4 56 1
|
| 174 |
+
60 5 57 1
|
| 175 |
+
61 7 58 1
|
| 176 |
+
62 8 59 1
|
| 177 |
+
63 10 60 1
|
| 178 |
+
64 11 61 1
|
| 179 |
+
65 12 62 1
|
| 180 |
+
66 14 63 1
|
| 181 |
+
67 15 64 1
|
| 182 |
+
68 15 65 1
|
| 183 |
+
69 16 66 1
|
| 184 |
+
70 16 67 1
|
| 185 |
+
71 17 68 1
|
| 186 |
+
72 17 69 1
|
| 187 |
+
73 20 70 1
|
| 188 |
+
74 21 71 1
|
| 189 |
+
75 21 72 1
|
| 190 |
+
76 22 73 1
|
| 191 |
+
77 24 74 1
|
| 192 |
+
78 24 75 1
|
| 193 |
+
79 26 76 1
|
| 194 |
+
80 27 77 1
|
| 195 |
+
81 29 78 1
|
| 196 |
+
82 30 79 1
|
| 197 |
+
83 31 80 1
|
| 198 |
+
84 33 81 1
|
| 199 |
+
85 33 82 1
|
| 200 |
+
86 35 83 1
|
| 201 |
+
87 36 84 1
|
| 202 |
+
88 37 85 1
|
| 203 |
+
89 38 86 1
|
| 204 |
+
90 39 87 1
|
| 205 |
+
91 41 88 1
|
| 206 |
+
92 42 89 1
|
| 207 |
+
93 42 90 1
|
| 208 |
+
94 43 91 1
|
| 209 |
+
95 43 92 1
|
| 210 |
+
96 44 93 1
|
| 211 |
+
97 44 94 1
|
| 212 |
+
98 45 95 1
|
| 213 |
+
99 47 96 1
|
| 214 |
+
100 47 97 1
|
| 215 |
+
101 48 98 1
|
| 216 |
+
102 48 99 1
|
| 217 |
+
103 51 100 1
|
| 218 |
+
104 52 101 1
|
| 219 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 220 |
+
1 CTA 1
|
| 221 |
+
|
1tyn/1tyn_ligand.sdf
ADDED
|
@@ -0,0 +1,209 @@
|
|
|
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
|
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|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
| 1 |
+
1tyn_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
100103 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
93.1750 -10.4510 59.0030 C 0 0 0 0 0
|
| 6 |
+
91.9840 -11.3020 58.9380 C 0 0 0 0 0
|
| 7 |
+
91.7300 -12.1370 59.9490 C 0 0 0 0 0
|
| 8 |
+
90.4580 -12.9230 60.0650 C 0 0 0 0 0
|
| 9 |
+
90.0390 -13.3620 58.7390 N 0 0 0 0 0
|
| 10 |
+
88.8800 -12.9780 58.2240 C 0 0 0 0 0
|
| 11 |
+
88.6130 -13.3610 56.7710 C 0 0 0 0 0
|
| 12 |
+
88.3710 -12.1300 56.0280 N 0 0 0 0 0
|
| 13 |
+
88.8880 -11.9110 54.8270 C 0 0 0 0 0
|
| 14 |
+
88.3430 -10.6100 54.1940 C 0 0 0 0 0
|
| 15 |
+
89.3300 -9.4490 54.4200 C 0 0 0 0 0
|
| 16 |
+
90.6510 -9.7720 53.9050 N 0 0 0 0 0
|
| 17 |
+
91.6580 -10.0950 54.7080 C 0 0 0 0 0
|
| 18 |
+
93.0000 -10.3320 54.0280 C 0 0 0 0 0
|
| 19 |
+
93.2370 -11.8090 53.7780 C 0 0 0 0 0
|
| 20 |
+
94.2310 -12.2970 54.7820 C 0 0 0 0 0
|
| 21 |
+
95.0890 -11.1010 55.1330 C 0 0 0 0 0
|
| 22 |
+
94.1210 -9.9700 54.9060 N 0 0 0 0 0
|
| 23 |
+
94.2290 -8.7450 55.4410 C 0 0 0 0 0
|
| 24 |
+
95.1840 -8.5840 56.6170 C 0 0 0 0 0
|
| 25 |
+
94.3920 -8.5970 57.9290 C 0 0 0 0 0
|
| 26 |
+
93.4330 -9.6970 57.9450 N 0 0 0 0 0
|
| 27 |
+
93.8850 -10.4570 60.0040 O 0 0 0 0 0
|
| 28 |
+
90.6480 -14.1270 60.9980 C 0 0 0 0 0
|
| 29 |
+
91.6490 -15.1240 60.4610 C 0 0 0 0 0
|
| 30 |
+
91.2110 -16.1370 59.6300 C 0 0 0 0 0
|
| 31 |
+
92.1090 -17.0400 59.0990 C 0 0 0 0 0
|
| 32 |
+
93.4460 -16.9130 59.4130 C 0 0 0 0 0
|
| 33 |
+
93.8960 -15.9050 60.2470 C 0 0 0 0 0
|
| 34 |
+
92.9890 -15.0050 60.7750 C 0 0 0 0 0
|
| 35 |
+
94.2980 -17.7620 58.9100 O 0 0 0 0 0
|
| 36 |
+
88.0640 -12.3030 58.8510 O 0 0 0 0 0
|
| 37 |
+
87.3780 -14.2590 56.6850 C 0 0 0 0 0
|
| 38 |
+
87.6160 -15.6440 57.2530 C 0 0 0 0 0
|
| 39 |
+
88.4520 -16.5300 56.5900 C 0 0 0 0 0
|
| 40 |
+
88.6490 -17.8050 57.1010 C 0 0 0 0 0
|
| 41 |
+
88.0090 -18.1910 58.2680 C 0 0 0 0 0
|
| 42 |
+
87.1750 -17.3020 58.9270 C 0 0 0 0 0
|
| 43 |
+
86.9760 -16.0280 58.4220 C 0 0 0 0 0
|
| 44 |
+
89.7140 -12.6520 54.2990 O 0 0 0 0 0
|
| 45 |
+
87.0170 -10.3300 54.5180 O 0 0 0 0 0
|
| 46 |
+
88.8830 -8.1050 53.8360 C 0 0 0 0 0
|
| 47 |
+
89.6420 -6.9410 54.4410 C 0 0 0 0 0
|
| 48 |
+
89.3550 -5.6200 53.7610 C 0 0 0 0 0
|
| 49 |
+
90.0250 -4.5320 54.4700 N 0 0 0 0 0
|
| 50 |
+
90.0500 -3.2700 54.0660 C 0 0 0 0 0
|
| 51 |
+
89.4220 -2.9190 52.9490 N 0 0 0 0 0
|
| 52 |
+
90.6920 -2.3580 54.7890 N 0 0 0 0 0
|
| 53 |
+
91.5410 -10.2060 55.9360 O 0 0 0 0 0
|
| 54 |
+
93.5660 -7.7830 55.0240 O 0 0 0 0 0
|
| 55 |
+
95.9120 -7.3310 56.4670 N 0 0 0 0 0
|
| 56 |
+
96.9570 -7.0180 57.2290 C 0 0 0 0 0
|
| 57 |
+
97.3750 -7.7310 58.1500 O 0 0 0 0 0
|
| 58 |
+
91.3158 -11.2544 58.0781 H 0 0 0 0 0
|
| 59 |
+
92.4839 -12.2528 60.7277 H 0 0 0 0 0
|
| 60 |
+
89.6831 -12.2876 60.4938 H 0 0 0 0 0
|
| 61 |
+
90.6488 -13.9754 58.1984 H 0 0 0 0 0
|
| 62 |
+
89.4645 -13.9027 56.3591 H 0 0 0 0 0
|
| 63 |
+
87.7821 -11.4107 56.4478 H 0 0 0 0 0
|
| 64 |
+
88.2862 -10.7645 53.1165 H 0 0 0 0 0
|
| 65 |
+
89.3595 -9.3281 55.5029 H 0 0 0 0 0
|
| 66 |
+
90.8087 -9.7498 52.8975 H 0 0 0 0 0
|
| 67 |
+
92.9604 -9.7381 53.1149 H 0 0 0 0 0
|
| 68 |
+
93.6172 -11.9626 52.7681 H 0 0 0 0 0
|
| 69 |
+
92.3023 -12.3611 53.8761 H 0 0 0 0 0
|
| 70 |
+
94.8335 -13.1108 54.3784 H 0 0 0 0 0
|
| 71 |
+
93.7354 -12.7006 55.6649 H 0 0 0 0 0
|
| 72 |
+
96.0002 -11.0249 54.5397 H 0 0 0 0 0
|
| 73 |
+
95.4965 -11.1342 56.1434 H 0 0 0 0 0
|
| 74 |
+
95.8962 -9.4089 56.6378 H 0 0 0 0 0
|
| 75 |
+
93.8492 -7.6563 58.0210 H 0 0 0 0 0
|
| 76 |
+
95.0878 -8.7254 58.7581 H 0 0 0 0 0
|
| 77 |
+
92.9270 -9.8989 57.0827 H 0 0 0 0 0
|
| 78 |
+
89.6874 -14.6333 61.0931 H 0 0 0 0 0
|
| 79 |
+
91.0216 -13.7567 61.9527 H 0 0 0 0 0
|
| 80 |
+
90.1507 -16.2233 59.3926 H 0 0 0 0 0
|
| 81 |
+
91.7675 -17.8403 58.4424 H 0 0 0 0 0
|
| 82 |
+
94.9562 -15.8212 60.4857 H 0 0 0 0 0
|
| 83 |
+
93.3290 -14.2067 61.4347 H 0 0 0 0 0
|
| 84 |
+
95.1818 -17.5466 59.2169 H 0 0 0 0 0
|
| 85 |
+
87.1199 -14.3706 55.6319 H 0 0 0 0 0
|
| 86 |
+
86.5848 -13.7914 57.2683 H 0 0 0 0 0
|
| 87 |
+
88.9526 -16.2259 55.6707 H 0 0 0 0 0
|
| 88 |
+
89.3074 -18.5032 56.5843 H 0 0 0 0 0
|
| 89 |
+
88.1616 -19.1936 58.6674 H 0 0 0 0 0
|
| 90 |
+
86.6740 -17.6065 59.8459 H 0 0 0 0 0
|
| 91 |
+
86.3192 -15.3300 58.9410 H 0 0 0 0 0
|
| 92 |
+
86.7503 -9.5124 54.0913 H 0 0 0 0 0
|
| 93 |
+
87.8240 -7.9729 54.0577 H 0 0 0 0 0
|
| 94 |
+
89.0781 -8.1181 52.7637 H 0 0 0 0 0
|
| 95 |
+
90.7062 -7.1463 54.3254 H 0 0 0 0 0
|
| 96 |
+
89.3304 -6.8501 55.4815 H 0 0 0 0 0
|
| 97 |
+
88.2797 -5.4414 53.7673 H 0 0 0 0 0
|
| 98 |
+
89.7238 -5.6586 52.7360 H 0 0 0 0 0
|
| 99 |
+
90.5084 -4.7603 55.3387 H 0 0 0 0 0
|
| 100 |
+
88.9214 -3.6205 52.4034 H 0 0 0 0 0
|
| 101 |
+
90.7040 -1.3838 54.4870 H 0 0 0 0 0
|
| 102 |
+
91.1727 -2.6323 55.6458 H 0 0 0 0 0
|
| 103 |
+
95.6096 -6.6696 55.7518 H 0 0 0 0 0
|
| 104 |
+
97.4746 -6.0795 57.0305 H 0 0 0 0 0
|
| 105 |
+
1 2 1 0 0 0
|
| 106 |
+
1 22 1 0 0 0
|
| 107 |
+
1 23 2 0 0 0
|
| 108 |
+
2 3 2 0 0 0
|
| 109 |
+
3 4 1 0 0 0
|
| 110 |
+
4 5 1 0 0 0
|
| 111 |
+
4 24 1 0 0 0
|
| 112 |
+
5 6 1 0 0 0
|
| 113 |
+
6 7 1 0 0 0
|
| 114 |
+
6 32 2 0 0 0
|
| 115 |
+
7 8 1 0 0 0
|
| 116 |
+
7 33 1 0 0 0
|
| 117 |
+
8 9 1 0 0 0
|
| 118 |
+
9 10 1 0 0 0
|
| 119 |
+
9 40 2 0 0 0
|
| 120 |
+
10 11 1 0 0 0
|
| 121 |
+
10 41 1 0 0 0
|
| 122 |
+
11 12 1 0 0 0
|
| 123 |
+
11 42 1 0 0 0
|
| 124 |
+
12 13 1 0 0 0
|
| 125 |
+
13 14 1 0 0 0
|
| 126 |
+
13 49 2 0 0 0
|
| 127 |
+
14 15 1 0 0 0
|
| 128 |
+
14 18 1 0 0 0
|
| 129 |
+
15 16 1 0 0 0
|
| 130 |
+
16 17 1 0 0 0
|
| 131 |
+
17 18 1 0 0 0
|
| 132 |
+
18 19 1 0 0 0
|
| 133 |
+
19 20 1 0 0 0
|
| 134 |
+
19 50 2 0 0 0
|
| 135 |
+
20 21 1 0 0 0
|
| 136 |
+
20 51 1 0 0 0
|
| 137 |
+
21 22 1 0 0 0
|
| 138 |
+
24 25 1 0 0 0
|
| 139 |
+
25 26 4 0 0 0
|
| 140 |
+
25 30 4 0 0 0
|
| 141 |
+
26 27 4 0 0 0
|
| 142 |
+
27 28 4 0 0 0
|
| 143 |
+
28 29 4 0 0 0
|
| 144 |
+
28 31 1 0 0 0
|
| 145 |
+
29 30 4 0 0 0
|
| 146 |
+
33 34 1 0 0 0
|
| 147 |
+
34 35 4 0 0 0
|
| 148 |
+
34 39 4 0 0 0
|
| 149 |
+
35 36 4 0 0 0
|
| 150 |
+
36 37 4 0 0 0
|
| 151 |
+
37 38 4 0 0 0
|
| 152 |
+
38 39 4 0 0 0
|
| 153 |
+
42 43 1 0 0 0
|
| 154 |
+
43 44 1 0 0 0
|
| 155 |
+
44 45 1 0 0 0
|
| 156 |
+
45 46 1 0 0 0
|
| 157 |
+
46 47 2 0 0 0
|
| 158 |
+
46 48 1 0 0 0
|
| 159 |
+
51 52 1 0 0 0
|
| 160 |
+
52 53 2 0 0 0
|
| 161 |
+
2 54 1 0 0 0
|
| 162 |
+
3 55 1 0 0 0
|
| 163 |
+
4 56 1 0 0 0
|
| 164 |
+
5 57 1 0 0 0
|
| 165 |
+
7 58 1 0 0 0
|
| 166 |
+
8 59 1 0 0 0
|
| 167 |
+
10 60 1 0 0 0
|
| 168 |
+
11 61 1 0 0 0
|
| 169 |
+
12 62 1 0 0 0
|
| 170 |
+
14 63 1 0 0 0
|
| 171 |
+
15 64 1 0 0 0
|
| 172 |
+
15 65 1 0 0 0
|
| 173 |
+
16 66 1 0 0 0
|
| 174 |
+
16 67 1 0 0 0
|
| 175 |
+
17 68 1 0 0 0
|
| 176 |
+
17 69 1 0 0 0
|
| 177 |
+
20 70 1 0 0 0
|
| 178 |
+
21 71 1 0 0 0
|
| 179 |
+
21 72 1 0 0 0
|
| 180 |
+
22 73 1 0 0 0
|
| 181 |
+
24 74 1 0 0 0
|
| 182 |
+
24 75 1 0 0 0
|
| 183 |
+
26 76 1 0 0 0
|
| 184 |
+
27 77 1 0 0 0
|
| 185 |
+
29 78 1 0 0 0
|
| 186 |
+
30 79 1 0 0 0
|
| 187 |
+
31 80 1 0 0 0
|
| 188 |
+
33 81 1 0 0 0
|
| 189 |
+
33 82 1 0 0 0
|
| 190 |
+
35 83 1 0 0 0
|
| 191 |
+
36 84 1 0 0 0
|
| 192 |
+
37 85 1 0 0 0
|
| 193 |
+
38 86 1 0 0 0
|
| 194 |
+
39 87 1 0 0 0
|
| 195 |
+
41 88 1 0 0 0
|
| 196 |
+
42 89 1 0 0 0
|
| 197 |
+
42 90 1 0 0 0
|
| 198 |
+
43 91 1 0 0 0
|
| 199 |
+
43 92 1 0 0 0
|
| 200 |
+
44 93 1 0 0 0
|
| 201 |
+
44 94 1 0 0 0
|
| 202 |
+
45 95 1 0 0 0
|
| 203 |
+
47 96 1 0 0 0
|
| 204 |
+
48 97 1 0 0 0
|
| 205 |
+
48 98 1 0 0 0
|
| 206 |
+
51 99 1 0 0 0
|
| 207 |
+
52100 1 0 0 0
|
| 208 |
+
M END
|
| 209 |
+
$$$$
|
1tyn/1tyn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tyn/1tyn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y91/1y91_ligand.mol2
ADDED
|
@@ -0,0 +1,155 @@
|
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|
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|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1y91_ligand
|
| 7 |
+
68 71 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N8 -2.6880 61.9650 14.0510 N.4 1 CT9 0.2207
|
| 14 |
+
2 C61 5.7680 58.0480 5.9130 C.3 1 CT9 0.0179
|
| 15 |
+
3 S1 7.0200 60.2790 6.6190 S.o2 1 CT9 0.0709
|
| 16 |
+
4 N6 6.2790 58.8860 7.0020 N.am 1 CT9 -0.2400
|
| 17 |
+
5 C62 6.1040 58.4520 8.3930 C.3 1 CT9 0.0179
|
| 18 |
+
6 O2 7.6140 60.0770 5.2870 O.2 1 CT9 -0.1499
|
| 19 |
+
7 C4 -2.4050 62.2520 12.6290 C.3 1 CT9 -0.0242
|
| 20 |
+
8 C5 -1.1140 63.0730 12.5240 C.3 1 CT9 -0.0077
|
| 21 |
+
9 C6 -0.7830 63.3330 11.0650 C.3 1 CT9 -0.0249
|
| 22 |
+
10 C3 -2.2510 60.9320 11.8630 C.3 1 CT9 -0.0077
|
| 23 |
+
11 C2 -1.8910 61.2200 10.4060 C.3 1 CT9 -0.0249
|
| 24 |
+
12 C1 -0.5900 62.0090 10.3560 C.3 1 CT9 0.0396
|
| 25 |
+
13 N7 -0.4040 62.3440 8.9680 N.pl3 1 CT9 -0.2975
|
| 26 |
+
14 C7 0.1690 63.4270 8.4180 C.ar 1 CT9 0.1524
|
| 27 |
+
15 C8 1.3490 63.3660 7.6900 C.ar 1 CT9 0.0646
|
| 28 |
+
16 N1 -0.4940 64.5770 8.5140 N.ar 1 CT9 -0.2268
|
| 29 |
+
17 C10 0.0090 65.6570 7.9420 C.ar 1 CT9 0.1496
|
| 30 |
+
18 C11 -0.5190 66.9200 7.9650 C.2 1 CT9 0.0570
|
| 31 |
+
19 C20 -1.7870 67.3040 8.6150 C.3 1 CT9 0.0041
|
| 32 |
+
20 C21 -1.7940 67.6710 10.0740 C.3 1 CT9 -0.0486
|
| 33 |
+
21 C22 -2.9750 66.4940 8.2400 C.3 1 CT9 -0.0486
|
| 34 |
+
22 C12 0.3630 67.6870 7.2210 C.2 1 CT9 0.1084
|
| 35 |
+
23 N2 1.1210 65.6480 7.2390 N.ar 1 CT9 -0.1809
|
| 36 |
+
24 N3 1.3610 66.8780 6.7890 N.pl3 1 CT9 -0.1910
|
| 37 |
+
25 C9 1.8390 64.5330 7.0950 C.ar 1 CT9 0.1975
|
| 38 |
+
26 N5 2.9990 64.5790 6.3820 N.pl3 1 CT9 -0.2257
|
| 39 |
+
27 C13 3.9160 63.5980 6.4150 C.ar 1 CT9 0.0980
|
| 40 |
+
28 C18 4.2020 62.9750 7.6430 C.ar 1 CT9 -0.0172
|
| 41 |
+
29 C17 5.1560 61.9770 7.6720 C.ar 1 CT9 -0.0305
|
| 42 |
+
30 C14 4.5830 63.2140 5.2330 C.ar 1 CT9 -0.0172
|
| 43 |
+
31 C15 5.5370 62.2000 5.2910 C.ar 1 CT9 -0.0305
|
| 44 |
+
32 C16 5.8180 61.5930 6.5010 C.ar 1 CT9 0.1102
|
| 45 |
+
33 O3 7.9370 60.7000 7.6690 O.2 1 CT9 -0.1499
|
| 46 |
+
34 H1 -2.7893 62.8320 14.5550 H 1 CT9 0.1997
|
| 47 |
+
35 H2 -1.9267 61.4345 14.4447 H 1 CT9 0.1997
|
| 48 |
+
36 H3 -3.5410 61.4328 14.1231 H 1 CT9 0.1997
|
| 49 |
+
37 H4 5.2973 57.1471 6.3335 H 1 CT9 0.0442
|
| 50 |
+
38 H5 6.5993 57.7543 5.2553 H 1 CT9 0.0442
|
| 51 |
+
39 H6 5.0239 58.6137 5.3332 H 1 CT9 0.0442
|
| 52 |
+
40 H7 5.5791 57.4855 8.4122 H 1 CT9 0.0442
|
| 53 |
+
41 H8 5.5125 59.2014 8.9393 H 1 CT9 0.0442
|
| 54 |
+
42 H9 7.0892 58.3436 8.8700 H 1 CT9 0.0442
|
| 55 |
+
43 H10 -3.2381 62.8271 12.1987 H 1 CT9 0.0850
|
| 56 |
+
44 H11 -0.2886 62.5159 12.9914 H 1 CT9 0.0320
|
| 57 |
+
45 H12 -1.2491 64.0330 13.0438 H 1 CT9 0.0320
|
| 58 |
+
46 H13 0.1415 63.9251 10.9971 H 1 CT9 0.0289
|
| 59 |
+
47 H14 -1.6083 63.8863 10.5932 H 1 CT9 0.0289
|
| 60 |
+
48 H15 -3.1982 60.3741 11.9020 H 1 CT9 0.0320
|
| 61 |
+
49 H16 -1.4529 60.3323 12.3249 H 1 CT9 0.0320
|
| 62 |
+
50 H17 -2.6949 61.8070 9.9379 H 1 CT9 0.0289
|
| 63 |
+
51 H18 -1.7663 60.2711 9.8638 H 1 CT9 0.0289
|
| 64 |
+
52 H19 0.2532 61.4387 10.7728 H 1 CT9 0.0556
|
| 65 |
+
53 H20 -0.7638 61.6500 8.2974 H 1 CT9 0.1825
|
| 66 |
+
54 H21 1.8826 62.4284 7.5842 H 1 CT9 0.0823
|
| 67 |
+
55 H22 -1.9911 68.2722 8.1344 H 1 CT9 0.0529
|
| 68 |
+
56 H23 -2.8183 67.9270 10.3828 H 1 CT9 0.0265
|
| 69 |
+
57 H24 -1.1347 68.5362 10.2377 H 1 CT9 0.0265
|
| 70 |
+
58 H25 -1.4342 66.8182 10.6684 H 1 CT9 0.0265
|
| 71 |
+
59 H26 -2.9286 66.2493 7.1686 H 1 CT9 0.0265
|
| 72 |
+
60 H27 -3.8902 67.0685 8.4455 H 1 CT9 0.0265
|
| 73 |
+
61 H28 -2.9856 65.5645 8.8282 H 1 CT9 0.0265
|
| 74 |
+
62 H29 0.2706 68.7531 7.0188 H 1 CT9 0.1261
|
| 75 |
+
63 H30 2.1652 67.1648 6.2128 H 1 CT9 0.2791
|
| 76 |
+
64 H31 3.1810 65.4029 5.7912 H 1 CT9 0.2478
|
| 77 |
+
65 H32 3.6843 63.2720 8.5479 H 1 CT9 0.0636
|
| 78 |
+
66 H33 5.3937 61.4873 8.6094 H 1 CT9 0.0647
|
| 79 |
+
67 H34 4.3564 63.7014 4.2916 H 1 CT9 0.0636
|
| 80 |
+
68 H35 6.0563 61.8886 4.3919 H 1 CT9 0.0647
|
| 81 |
+
@<TRIPOS>BOND
|
| 82 |
+
1 7 1 1
|
| 83 |
+
2 4 2 1
|
| 84 |
+
3 3 4 am
|
| 85 |
+
4 3 6 2
|
| 86 |
+
5 32 3 1
|
| 87 |
+
6 3 33 2
|
| 88 |
+
7 4 5 1
|
| 89 |
+
8 8 7 1
|
| 90 |
+
9 10 7 1
|
| 91 |
+
10 9 8 1
|
| 92 |
+
11 12 9 1
|
| 93 |
+
12 11 10 1
|
| 94 |
+
13 12 11 1
|
| 95 |
+
14 13 12 1
|
| 96 |
+
15 14 13 1
|
| 97 |
+
16 15 14 ar
|
| 98 |
+
17 14 16 ar
|
| 99 |
+
18 25 15 ar
|
| 100 |
+
19 17 16 ar
|
| 101 |
+
20 17 18 1
|
| 102 |
+
21 23 17 ar
|
| 103 |
+
22 18 19 1
|
| 104 |
+
23 22 18 2
|
| 105 |
+
24 19 20 1
|
| 106 |
+
25 19 21 1
|
| 107 |
+
26 24 22 1
|
| 108 |
+
27 23 24 1
|
| 109 |
+
28 25 23 ar
|
| 110 |
+
29 26 25 1
|
| 111 |
+
30 27 26 1
|
| 112 |
+
31 28 27 ar
|
| 113 |
+
32 27 30 ar
|
| 114 |
+
33 29 28 ar
|
| 115 |
+
34 29 32 ar
|
| 116 |
+
35 30 31 ar
|
| 117 |
+
36 31 32 ar
|
| 118 |
+
37 1 34 1
|
| 119 |
+
38 1 35 1
|
| 120 |
+
39 1 36 1
|
| 121 |
+
40 2 37 1
|
| 122 |
+
41 2 38 1
|
| 123 |
+
42 2 39 1
|
| 124 |
+
43 5 40 1
|
| 125 |
+
44 5 41 1
|
| 126 |
+
45 5 42 1
|
| 127 |
+
46 7 43 1
|
| 128 |
+
47 8 44 1
|
| 129 |
+
48 8 45 1
|
| 130 |
+
49 9 46 1
|
| 131 |
+
50 9 47 1
|
| 132 |
+
51 10 48 1
|
| 133 |
+
52 10 49 1
|
| 134 |
+
53 11 50 1
|
| 135 |
+
54 11 51 1
|
| 136 |
+
55 12 52 1
|
| 137 |
+
56 13 53 1
|
| 138 |
+
57 15 54 1
|
| 139 |
+
58 19 55 1
|
| 140 |
+
59 20 56 1
|
| 141 |
+
60 20 57 1
|
| 142 |
+
61 20 58 1
|
| 143 |
+
62 21 59 1
|
| 144 |
+
63 21 60 1
|
| 145 |
+
64 21 61 1
|
| 146 |
+
65 22 62 1
|
| 147 |
+
66 24 63 1
|
| 148 |
+
67 26 64 1
|
| 149 |
+
68 28 65 1
|
| 150 |
+
69 29 66 1
|
| 151 |
+
70 30 67 1
|
| 152 |
+
71 31 68 1
|
| 153 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 154 |
+
1 CT9 1
|
| 155 |
+
|
1y91/1y91_ligand.sdf
ADDED
|
@@ -0,0 +1,143 @@
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1y91_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
67 70 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.6880 61.9650 14.0510 N 0 3 0 0 0
|
| 6 |
+
5.7680 58.0480 5.9130 C 0 0 0 0 0
|
| 7 |
+
7.0200 60.2790 6.6190 S 0 0 0 0 0
|
| 8 |
+
6.2790 58.8860 7.0020 N 0 0 0 0 0
|
| 9 |
+
6.1040 58.4520 8.3930 C 0 0 0 0 0
|
| 10 |
+
7.6140 60.0770 5.2870 O 0 0 0 0 0
|
| 11 |
+
-2.4050 62.2520 12.6290 C 0 0 0 0 0
|
| 12 |
+
-1.1140 63.0730 12.5240 C 0 0 0 0 0
|
| 13 |
+
-0.7830 63.3330 11.0650 C 0 0 0 0 0
|
| 14 |
+
-2.2510 60.9320 11.8630 C 0 0 0 0 0
|
| 15 |
+
-1.8910 61.2200 10.4060 C 0 0 0 0 0
|
| 16 |
+
-0.5900 62.0090 10.3560 C 0 0 0 0 0
|
| 17 |
+
-0.4040 62.3440 8.9680 N 0 0 0 0 0
|
| 18 |
+
0.1690 63.4270 8.4180 C 0 0 0 0 0
|
| 19 |
+
1.3490 63.3660 7.6900 C 0 0 0 0 0
|
| 20 |
+
-0.4940 64.5770 8.5140 N 0 0 0 0 0
|
| 21 |
+
0.0090 65.6570 7.9420 C 0 0 0 0 0
|
| 22 |
+
-0.5190 66.9200 7.9650 C 0 0 0 0 0
|
| 23 |
+
-1.7870 67.3040 8.6150 C 0 0 0 0 0
|
| 24 |
+
-1.7940 67.6710 10.0740 C 0 0 0 0 0
|
| 25 |
+
-2.9750 66.4940 8.2400 C 0 0 0 0 0
|
| 26 |
+
0.3630 67.6870 7.2210 C 0 0 0 0 0
|
| 27 |
+
1.1210 65.6480 7.2390 N 0 0 0 0 0
|
| 28 |
+
1.3610 66.8780 6.7890 N 0 0 0 0 0
|
| 29 |
+
1.8390 64.5330 7.0950 C 0 0 0 0 0
|
| 30 |
+
2.9990 64.5790 6.3820 N 0 0 0 0 0
|
| 31 |
+
3.9160 63.5980 6.4150 C 0 0 0 0 0
|
| 32 |
+
4.2020 62.9750 7.6430 C 0 0 0 0 0
|
| 33 |
+
5.1560 61.9770 7.6720 C 0 0 0 0 0
|
| 34 |
+
4.5830 63.2140 5.2330 C 0 0 0 0 0
|
| 35 |
+
5.5370 62.2000 5.2910 C 0 0 0 0 0
|
| 36 |
+
5.8180 61.5930 6.5010 C 0 0 0 0 0
|
| 37 |
+
7.9370 60.7000 7.6690 O 0 0 0 0 0
|
| 38 |
+
-3.5466 61.4189 14.1221 H 0 0 0 0 0
|
| 39 |
+
-1.9130 61.4358 14.4506 H 0 0 0 0 0
|
| 40 |
+
-2.7991 62.8429 14.5582 H 0 0 0 0 0
|
| 41 |
+
6.2491 57.0707 5.9519 H 0 0 0 0 0
|
| 42 |
+
4.6902 57.9284 6.0233 H 0 0 0 0 0
|
| 43 |
+
5.9861 58.5240 4.9570 H 0 0 0 0 0
|
| 44 |
+
7.0809 58.3451 8.8645 H 0 0 0 0 0
|
| 45 |
+
5.5178 59.1954 8.9332 H 0 0 0 0 0
|
| 46 |
+
5.5838 57.4943 8.4107 H 0 0 0 0 0
|
| 47 |
+
-3.2279 62.8213 12.1968 H 0 0 0 0 0
|
| 48 |
+
-0.2968 62.5177 12.9843 H 0 0 0 0 0
|
| 49 |
+
-1.2512 64.0252 13.0364 H 0 0 0 0 0
|
| 50 |
+
0.1316 63.9220 10.9962 H 0 0 0 0 0
|
| 51 |
+
-1.5989 63.8837 10.5968 H 0 0 0 0 0
|
| 52 |
+
-3.1908 60.3811 11.9006 H 0 0 0 0 0
|
| 53 |
+
-1.4586 60.3395 12.3203 H 0 0 0 0 0
|
| 54 |
+
-2.6879 61.8003 9.9410 H 0 0 0 0 0
|
| 55 |
+
-1.7688 60.2802 9.8676 H 0 0 0 0 0
|
| 56 |
+
0.2290 61.4436 10.8005 H 0 0 0 0 0
|
| 57 |
+
-0.7603 61.6567 8.3039 H 0 0 0 0 0
|
| 58 |
+
1.8856 62.4232 7.5836 H 0 0 0 0 0
|
| 59 |
+
-1.8826 68.2777 8.1346 H 0 0 0 0 0
|
| 60 |
+
-1.4373 66.8252 10.6618 H 0 0 0 0 0
|
| 61 |
+
-1.1404 68.5283 10.2348 H 0 0 0 0 0
|
| 62 |
+
-2.8094 67.9244 10.3787 H 0 0 0 0 0
|
| 63 |
+
-3.1445 66.5755 7.1664 H 0 0 0 0 0
|
| 64 |
+
-2.7998 65.4509 8.5033 H 0 0 0 0 0
|
| 65 |
+
-3.8491 66.8635 8.7762 H 0 0 0 0 0
|
| 66 |
+
0.2705 68.7540 7.0186 H 0 0 0 0 0
|
| 67 |
+
3.1792 65.3949 5.7969 H 0 0 0 0 0
|
| 68 |
+
3.6815 63.2737 8.5529 H 0 0 0 0 0
|
| 69 |
+
5.3951 61.4846 8.6146 H 0 0 0 0 0
|
| 70 |
+
4.3551 63.7041 4.2864 H 0 0 0 0 0
|
| 71 |
+
6.0591 61.8869 4.3869 H 0 0 0 0 0
|
| 72 |
+
7 1 1 0 0 0
|
| 73 |
+
4 2 1 0 0 0
|
| 74 |
+
3 4 1 0 0 0
|
| 75 |
+
3 6 2 0 0 0
|
| 76 |
+
32 3 1 0 0 0
|
| 77 |
+
3 33 2 0 0 0
|
| 78 |
+
4 5 1 0 0 0
|
| 79 |
+
8 7 1 0 0 0
|
| 80 |
+
10 7 1 0 0 0
|
| 81 |
+
9 8 1 0 0 0
|
| 82 |
+
12 9 1 0 0 0
|
| 83 |
+
11 10 1 0 0 0
|
| 84 |
+
12 11 1 0 0 0
|
| 85 |
+
13 12 1 0 0 0
|
| 86 |
+
14 13 1 0 0 0
|
| 87 |
+
15 14 4 0 0 0
|
| 88 |
+
14 16 4 0 0 0
|
| 89 |
+
25 15 4 0 0 0
|
| 90 |
+
17 16 4 0 0 0
|
| 91 |
+
17 18 4 0 0 0
|
| 92 |
+
23 17 4 0 0 0
|
| 93 |
+
18 19 1 0 0 0
|
| 94 |
+
22 18 4 0 0 0
|
| 95 |
+
19 20 1 0 0 0
|
| 96 |
+
19 21 1 0 0 0
|
| 97 |
+
24 22 4 0 0 0
|
| 98 |
+
23 24 4 0 0 0
|
| 99 |
+
25 23 4 0 0 0
|
| 100 |
+
26 25 1 0 0 0
|
| 101 |
+
27 26 1 0 0 0
|
| 102 |
+
28 27 4 0 0 0
|
| 103 |
+
27 30 4 0 0 0
|
| 104 |
+
29 28 4 0 0 0
|
| 105 |
+
29 32 4 0 0 0
|
| 106 |
+
30 31 4 0 0 0
|
| 107 |
+
31 32 4 0 0 0
|
| 108 |
+
1 34 1 0 0 0
|
| 109 |
+
1 35 1 0 0 0
|
| 110 |
+
1 36 1 0 0 0
|
| 111 |
+
2 37 1 0 0 0
|
| 112 |
+
2 38 1 0 0 0
|
| 113 |
+
2 39 1 0 0 0
|
| 114 |
+
5 40 1 0 0 0
|
| 115 |
+
5 41 1 0 0 0
|
| 116 |
+
5 42 1 0 0 0
|
| 117 |
+
7 43 1 0 0 0
|
| 118 |
+
8 44 1 0 0 0
|
| 119 |
+
8 45 1 0 0 0
|
| 120 |
+
9 46 1 0 0 0
|
| 121 |
+
9 47 1 0 0 0
|
| 122 |
+
10 48 1 0 0 0
|
| 123 |
+
10 49 1 0 0 0
|
| 124 |
+
11 50 1 0 0 0
|
| 125 |
+
11 51 1 0 0 0
|
| 126 |
+
12 52 1 0 0 0
|
| 127 |
+
13 53 1 0 0 0
|
| 128 |
+
15 54 1 0 0 0
|
| 129 |
+
19 55 1 0 0 0
|
| 130 |
+
20 56 1 0 0 0
|
| 131 |
+
20 57 1 0 0 0
|
| 132 |
+
20 58 1 0 0 0
|
| 133 |
+
21 59 1 0 0 0
|
| 134 |
+
21 60 1 0 0 0
|
| 135 |
+
21 61 1 0 0 0
|
| 136 |
+
22 62 1 0 0 0
|
| 137 |
+
26 63 1 0 0 0
|
| 138 |
+
28 64 1 0 0 0
|
| 139 |
+
29 65 1 0 0 0
|
| 140 |
+
30 66 1 0 0 0
|
| 141 |
+
31 67 1 0 0 0
|
| 142 |
+
M END
|
| 143 |
+
$$$$
|
1y91/1y91_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y91/1y91_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yei/1yei_ligand.mol2
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1yei_ligand
|
| 7 |
+
36 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 11.8160 37.6100 61.7770 C.ar 1 PGG 0.1389
|
| 14 |
+
2 C2 11.6170 38.9150 61.3230 C.ar 1 PGG -0.0184
|
| 15 |
+
3 C3 10.3510 39.4890 61.4830 C.ar 1 PGG -0.0310
|
| 16 |
+
4 C4 9.3390 38.7460 62.0880 C.ar 1 PGG 0.1271
|
| 17 |
+
5 C5 9.5750 37.4180 62.5310 C.ar 1 PGG -0.0310
|
| 18 |
+
6 C6 10.8320 36.8280 62.3770 C.ar 1 PGG -0.0184
|
| 19 |
+
7 P1 14.2800 37.6130 62.6360 P.3 1 PGG 0.3934
|
| 20 |
+
8 O1 13.0930 37.0790 61.6490 O.3 1 PGG -0.1735
|
| 21 |
+
9 O2 14.4440 39.0080 62.3740 O.co2 1 PGG -0.2881
|
| 22 |
+
10 O3 13.9260 37.2270 63.9920 O.co2 1 PGG -0.2881
|
| 23 |
+
11 C8 15.6960 36.7280 62.1440 C.3 1 PGG 0.0853
|
| 24 |
+
12 C9 16.1100 36.8950 60.6990 C.3 1 PGG -0.0145
|
| 25 |
+
13 C10 17.3960 36.1000 60.5310 C.3 1 PGG 0.0389
|
| 26 |
+
14 C11 17.8600 35.9380 59.0990 C.2 1 PGG 0.1775
|
| 27 |
+
15 N2 17.5560 34.7760 58.4840 N.am 1 PGG -0.2741
|
| 28 |
+
16 O6 18.4960 36.8780 58.5530 O.2 1 PGG -0.3970
|
| 29 |
+
17 C12 17.8940 34.4970 57.2240 C.3 1 PGG 0.0832
|
| 30 |
+
18 C13 16.7390 34.7250 56.2150 C.2 1 PGG 0.0570
|
| 31 |
+
19 O7 16.6240 33.9260 55.2600 O.co2 1 PGG -0.5669
|
| 32 |
+
20 O8 16.2180 35.8600 56.1190 O.co2 1 PGG -0.5669
|
| 33 |
+
21 N1 8.0100 39.3660 62.3160 N.2 1 PGG 0.0349
|
| 34 |
+
22 O4 7.7370 40.5310 61.9380 O.2 1 PGG -0.1540
|
| 35 |
+
23 O5 7.1700 38.7140 62.9130 O.2 1 PGG -0.1540
|
| 36 |
+
24 H1 12.4236 39.4701 60.8579 H 1 PGG 0.0573
|
| 37 |
+
25 H2 10.1597 40.4995 61.1405 H 1 PGG 0.0666
|
| 38 |
+
26 H3 8.7717 36.8560 62.9935 H 1 PGG 0.0666
|
| 39 |
+
27 H4 11.0310 35.8148 62.7071 H 1 PGG 0.0573
|
| 40 |
+
28 H5 15.5028 35.6592 62.3179 H 1 PGG 0.0526
|
| 41 |
+
29 H6 16.5350 37.0564 62.7751 H 1 PGG 0.0526
|
| 42 |
+
30 H7 16.2861 37.9570 60.4731 H 1 PGG 0.0306
|
| 43 |
+
31 H8 15.3292 36.5026 60.0309 H 1 PGG 0.0306
|
| 44 |
+
32 H9 17.2363 35.0974 60.9544 H 1 PGG 0.0503
|
| 45 |
+
33 H10 18.1910 36.6127 61.0923 H 1 PGG 0.0503
|
| 46 |
+
34 H11 17.0495 34.0861 59.0012 H 1 PGG 0.1872
|
| 47 |
+
35 H12 18.2015 33.4422 57.1702 H 1 PGG 0.0689
|
| 48 |
+
36 H13 18.7392 35.1404 56.9385 H 1 PGG 0.0689
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 8 1 1
|
| 51 |
+
2 1 6 ar
|
| 52 |
+
3 1 2 ar
|
| 53 |
+
4 2 3 ar
|
| 54 |
+
5 3 4 ar
|
| 55 |
+
6 4 21 1
|
| 56 |
+
7 4 5 ar
|
| 57 |
+
8 6 5 ar
|
| 58 |
+
9 21 23 2
|
| 59 |
+
10 21 22 2
|
| 60 |
+
11 8 7 1
|
| 61 |
+
12 7 9 ar
|
| 62 |
+
13 7 10 ar
|
| 63 |
+
14 7 11 1
|
| 64 |
+
15 11 12 1
|
| 65 |
+
16 12 13 1
|
| 66 |
+
17 13 14 1
|
| 67 |
+
18 14 16 2
|
| 68 |
+
19 14 15 am
|
| 69 |
+
20 15 17 1
|
| 70 |
+
21 17 18 1
|
| 71 |
+
22 18 20 ar
|
| 72 |
+
23 18 19 ar
|
| 73 |
+
24 2 24 1
|
| 74 |
+
25 3 25 1
|
| 75 |
+
26 5 26 1
|
| 76 |
+
27 6 27 1
|
| 77 |
+
28 11 28 1
|
| 78 |
+
29 11 29 1
|
| 79 |
+
30 12 30 1
|
| 80 |
+
31 12 31 1
|
| 81 |
+
32 13 32 1
|
| 82 |
+
33 13 33 1
|
| 83 |
+
34 15 34 1
|
| 84 |
+
35 17 35 1
|
| 85 |
+
36 17 36 1
|
| 86 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 87 |
+
1 PGG 1
|
| 88 |
+
|
1yei/1yei_ligand.sdf
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1yei_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
38 38 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.8160 37.6100 61.7770 C 0 0 0 0 0
|
| 6 |
+
11.6170 38.9150 61.3230 C 0 0 0 0 0
|
| 7 |
+
10.3510 39.4890 61.4830 C 0 0 0 0 0
|
| 8 |
+
9.3390 38.7460 62.0880 C 0 0 0 0 0
|
| 9 |
+
9.5750 37.4180 62.5310 C 0 0 0 0 0
|
| 10 |
+
10.8320 36.8280 62.3770 C 0 0 0 0 0
|
| 11 |
+
14.2800 37.6130 62.6360 P 0 0 0 0 0
|
| 12 |
+
13.0930 37.0790 61.6490 O 0 0 0 0 0
|
| 13 |
+
14.4440 39.0080 62.3740 O 0 0 0 0 0
|
| 14 |
+
13.9260 37.2270 63.9920 O 0 0 0 0 0
|
| 15 |
+
15.6960 36.7280 62.1440 C 0 0 0 0 0
|
| 16 |
+
16.1100 36.8950 60.6990 C 0 0 0 0 0
|
| 17 |
+
17.3960 36.1000 60.5310 C 0 0 0 0 0
|
| 18 |
+
17.8600 35.9380 59.0990 C 0 0 0 0 0
|
| 19 |
+
17.5560 34.7760 58.4840 N 0 0 0 0 0
|
| 20 |
+
18.4960 36.8780 58.5530 O 0 0 0 0 0
|
| 21 |
+
17.8940 34.4970 57.2240 C 0 0 0 0 0
|
| 22 |
+
16.7390 34.7250 56.2150 C 0 0 0 0 0
|
| 23 |
+
16.6240 33.9260 55.2600 O 0 0 0 0 0
|
| 24 |
+
16.2180 35.8600 56.1190 O 0 0 0 0 0
|
| 25 |
+
8.0100 39.3660 62.3160 N 0 0 0 0 0
|
| 26 |
+
7.7370 40.5310 61.9380 O 0 0 0 0 0
|
| 27 |
+
7.1700 38.7140 62.9130 O 0 0 0 0 0
|
| 28 |
+
12.4280 39.4732 60.8553 H 0 0 0 0 0
|
| 29 |
+
10.1586 40.5051 61.1386 H 0 0 0 0 0
|
| 30 |
+
8.7672 36.8529 62.9960 H 0 0 0 0 0
|
| 31 |
+
11.0321 35.8092 62.7090 H 0 0 0 0 0
|
| 32 |
+
13.8451 36.2717 64.0408 H 0 0 0 0 0
|
| 33 |
+
15.4593 35.6722 62.2756 H 0 0 0 0 0
|
| 34 |
+
16.5209 37.1093 62.7458 H 0 0 0 0 0
|
| 35 |
+
16.2628 37.9458 60.4531 H 0 0 0 0 0
|
| 36 |
+
15.3341 36.5342 60.0238 H 0 0 0 0 0
|
| 37 |
+
17.2016 35.0989 60.9158 H 0 0 0 0 0
|
| 38 |
+
18.1778 36.6481 61.0568 H 0 0 0 0 0
|
| 39 |
+
17.0394 34.0723 59.0115 H 0 0 0 0 0
|
| 40 |
+
18.1655 33.4422 57.1814 H 0 0 0 0 0
|
| 41 |
+
18.7106 35.1635 56.9464 H 0 0 0 0 0
|
| 42 |
+
16.3877 36.3577 56.9221 H 0 0 0 0 0
|
| 43 |
+
8 1 1 0 0 0
|
| 44 |
+
1 6 4 0 0 0
|
| 45 |
+
1 2 4 0 0 0
|
| 46 |
+
2 3 4 0 0 0
|
| 47 |
+
3 4 4 0 0 0
|
| 48 |
+
4 21 1 0 0 0
|
| 49 |
+
4 5 4 0 0 0
|
| 50 |
+
6 5 4 0 0 0
|
| 51 |
+
21 23 2 0 0 0
|
| 52 |
+
21 22 2 0 0 0
|
| 53 |
+
8 7 1 0 0 0
|
| 54 |
+
7 9 2 0 0 0
|
| 55 |
+
7 10 1 0 0 0
|
| 56 |
+
7 11 1 0 0 0
|
| 57 |
+
11 12 1 0 0 0
|
| 58 |
+
12 13 1 0 0 0
|
| 59 |
+
13 14 1 0 0 0
|
| 60 |
+
14 16 2 0 0 0
|
| 61 |
+
14 15 1 0 0 0
|
| 62 |
+
15 17 1 0 0 0
|
| 63 |
+
17 18 1 0 0 0
|
| 64 |
+
18 20 1 0 0 0
|
| 65 |
+
18 19 2 0 0 0
|
| 66 |
+
2 24 1 0 0 0
|
| 67 |
+
3 25 1 0 0 0
|
| 68 |
+
5 26 1 0 0 0
|
| 69 |
+
6 27 1 0 0 0
|
| 70 |
+
10 28 1 0 0 0
|
| 71 |
+
11 29 1 0 0 0
|
| 72 |
+
11 30 1 0 0 0
|
| 73 |
+
12 31 1 0 0 0
|
| 74 |
+
12 32 1 0 0 0
|
| 75 |
+
13 33 1 0 0 0
|
| 76 |
+
13 34 1 0 0 0
|
| 77 |
+
15 35 1 0 0 0
|
| 78 |
+
17 36 1 0 0 0
|
| 79 |
+
17 37 1 0 0 0
|
| 80 |
+
20 38 1 0 0 0
|
| 81 |
+
M END
|
| 82 |
+
$$$$
|
1yei/1yei_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yei/1yei_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yly/1yly_ligand.mol2
ADDED
|
@@ -0,0 +1,88 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1yly_ligand
|
| 7 |
+
36 36 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 B 16.8210 55.1110 32.4270 B 1 CB4 0.7128
|
| 14 |
+
2 OB1 16.5430 56.2380 33.3500 O.3 1 CB4 -0.4968
|
| 15 |
+
3 OB2 15.9550 53.9500 32.7970 O.3 1 CB4 -0.4968
|
| 16 |
+
4 C7 18.3950 54.7180 32.4200 C.3 1 CB4 0.0411
|
| 17 |
+
5 N10 18.9010 54.4750 33.7960 N.am 1 CB4 -0.2959
|
| 18 |
+
6 C11 20.1880 54.4390 34.1330 C.2 1 CB4 0.2154
|
| 19 |
+
7 O12 21.0180 54.5350 33.2730 O.2 1 CB4 -0.3864
|
| 20 |
+
8 C13 20.4050 54.1700 35.6050 C.2 1 CB4 0.1483
|
| 21 |
+
9 N16 20.1290 53.0250 36.1580 N.2 1 CB4 -0.1296
|
| 22 |
+
10 O17 19.5800 52.0430 35.3490 O.3 1 CB4 -0.2177
|
| 23 |
+
11 C18 19.5380 50.7300 36.0220 C.3 1 CB4 0.1563
|
| 24 |
+
12 C14 21.1790 55.1760 36.3730 C.2 1 CB4 0.0260
|
| 25 |
+
13 C15 21.8820 56.1810 35.7580 C.2 1 CB4 0.0081
|
| 26 |
+
14 S16 22.6110 57.1710 36.9540 S.3 1 CB4 0.0150
|
| 27 |
+
15 C17 21.9330 56.1610 38.1610 C.2 1 CB4 0.1779
|
| 28 |
+
16 N18 22.1460 56.3590 39.4820 N.pl3 1 CB4 -0.2979
|
| 29 |
+
17 N19 21.1910 55.1760 37.7290 N.2 1 CB4 -0.3138
|
| 30 |
+
18 C19 20.9970 50.2750 36.1200 C.3 1 CB4 -0.0232
|
| 31 |
+
19 C20 18.8490 49.7900 35.0530 C.3 1 CB4 -0.0232
|
| 32 |
+
20 C21 18.7700 50.8660 37.3150 C.2 1 CB4 0.0845
|
| 33 |
+
21 O2A 19.3350 50.3030 38.2900 O.co2 1 CB4 -0.5445
|
| 34 |
+
22 O2B 17.8370 51.7300 37.4140 O.co2 1 CB4 -0.5445
|
| 35 |
+
23 H1 16.7315 55.9696 34.2416 H 1 CB4 0.1667
|
| 36 |
+
24 H2 16.1299 53.2254 32.2079 H 1 CB4 0.1667
|
| 37 |
+
25 H3 18.9673 55.5420 31.9689 H 1 CB4 0.0395
|
| 38 |
+
26 H4 18.5330 53.8052 31.8219 H 1 CB4 0.0395
|
| 39 |
+
27 H5 18.2268 54.3282 34.5198 H 1 CB4 0.1828
|
| 40 |
+
28 H6 21.9641 56.3269 34.6819 H 1 CB4 0.0635
|
| 41 |
+
29 H7 21.7181 55.7265 40.1731 H 1 CB4 0.1863
|
| 42 |
+
30 H8 22.7361 57.1423 39.7968 H 1 CB4 0.1863
|
| 43 |
+
31 H9 21.0426 49.2941 36.6157 H 1 CB4 0.0256
|
| 44 |
+
32 H10 21.5713 51.0085 36.7049 H 1 CB4 0.0256
|
| 45 |
+
33 H11 21.4250 50.1955 35.1098 H 1 CB4 0.0256
|
| 46 |
+
34 H12 18.7855 48.7862 35.4984 H 1 CB4 0.0256
|
| 47 |
+
35 H13 19.4257 49.7402 34.1176 H 1 CB4 0.0256
|
| 48 |
+
36 H14 17.8357 50.1612 34.8398 H 1 CB4 0.0256
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 1
|
| 51 |
+
2 1 3 1
|
| 52 |
+
3 1 4 1
|
| 53 |
+
4 4 5 1
|
| 54 |
+
5 5 6 am
|
| 55 |
+
6 6 7 2
|
| 56 |
+
7 6 8 1
|
| 57 |
+
8 8 9 2
|
| 58 |
+
9 8 12 1
|
| 59 |
+
10 9 10 1
|
| 60 |
+
11 10 11 1
|
| 61 |
+
12 11 18 1
|
| 62 |
+
13 11 19 1
|
| 63 |
+
14 11 20 1
|
| 64 |
+
15 12 13 2
|
| 65 |
+
16 12 17 1
|
| 66 |
+
17 13 14 1
|
| 67 |
+
18 14 15 1
|
| 68 |
+
19 15 16 1
|
| 69 |
+
20 15 17 2
|
| 70 |
+
21 20 21 ar
|
| 71 |
+
22 20 22 ar
|
| 72 |
+
23 2 23 1
|
| 73 |
+
24 3 24 1
|
| 74 |
+
25 4 25 1
|
| 75 |
+
26 4 26 1
|
| 76 |
+
27 5 27 1
|
| 77 |
+
28 13 28 1
|
| 78 |
+
29 16 29 1
|
| 79 |
+
30 16 30 1
|
| 80 |
+
31 18 31 1
|
| 81 |
+
32 18 32 1
|
| 82 |
+
33 18 33 1
|
| 83 |
+
34 19 34 1
|
| 84 |
+
35 19 35 1
|
| 85 |
+
36 19 36 1
|
| 86 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 87 |
+
1 CB4 1
|
| 88 |
+
|
1yly/1yly_ligand.sdf
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1yly_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
37 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
16.8210 55.1110 32.4270 B 0 0 0 0 0
|
| 6 |
+
16.5430 56.2380 33.3500 O 0 0 0 0 0
|
| 7 |
+
15.9550 53.9500 32.7970 O 0 0 0 0 0
|
| 8 |
+
18.3950 54.7180 32.4200 C 0 0 0 0 0
|
| 9 |
+
18.9010 54.4750 33.7960 N 0 0 0 0 0
|
| 10 |
+
20.1880 54.4390 34.1330 C 0 0 0 0 0
|
| 11 |
+
21.0180 54.5350 33.2730 O 0 0 0 0 0
|
| 12 |
+
20.4050 54.1700 35.6050 C 0 0 0 0 0
|
| 13 |
+
20.1290 53.0250 36.1580 N 0 0 0 0 0
|
| 14 |
+
19.5800 52.0430 35.3490 O 0 0 0 0 0
|
| 15 |
+
19.5380 50.7300 36.0220 C 0 0 0 0 0
|
| 16 |
+
21.1790 55.1760 36.3730 C 0 0 0 0 0
|
| 17 |
+
21.8820 56.1810 35.7580 C 0 0 0 0 0
|
| 18 |
+
22.6110 57.1710 36.9540 S 0 0 0 0 0
|
| 19 |
+
21.9330 56.1610 38.1610 C 0 0 0 0 0
|
| 20 |
+
22.1460 56.3590 39.4820 N 0 0 0 0 0
|
| 21 |
+
21.1910 55.1760 37.7290 N 0 0 0 0 0
|
| 22 |
+
20.9970 50.2750 36.1200 C 0 0 0 0 0
|
| 23 |
+
18.8490 49.7900 35.0530 C 0 0 0 0 0
|
| 24 |
+
18.7700 50.8660 37.3150 C 0 0 0 0 0
|
| 25 |
+
19.3350 50.3030 38.2900 O 0 0 0 0 0
|
| 26 |
+
17.8370 51.7300 37.4140 O 0 0 0 0 0
|
| 27 |
+
15.6055 56.4434 33.3292 H 0 0 0 0 0
|
| 28 |
+
15.0348 54.2234 32.7895 H 0 0 0 0 0
|
| 29 |
+
18.9560 55.5461 31.9867 H 0 0 0 0 0
|
| 30 |
+
18.5204 53.8041 31.8393 H 0 0 0 0 0
|
| 31 |
+
18.2134 54.3252 34.5343 H 0 0 0 0 0
|
| 32 |
+
21.9641 56.3270 34.6810 H 0 0 0 0 0
|
| 33 |
+
22.7304 57.1347 39.7937 H 0 0 0 0 0
|
| 34 |
+
21.7222 55.7326 40.1664 H 0 0 0 0 0
|
| 35 |
+
21.4199 50.1967 35.1184 H 0 0 0 0 0
|
| 36 |
+
21.5650 51.0026 36.6997 H 0 0 0 0 0
|
| 37 |
+
21.0409 49.3030 36.6113 H 0 0 0 0 0
|
| 38 |
+
17.8452 50.1590 34.8425 H 0 0 0 0 0
|
| 39 |
+
19.4214 49.7416 34.1266 H 0 0 0 0 0
|
| 40 |
+
18.7867 48.7958 35.4954 H 0 0 0 0 0
|
| 41 |
+
17.5696 52.0125 36.5363 H 0 0 0 0 0
|
| 42 |
+
1 2 1 0 0 0
|
| 43 |
+
1 3 1 0 0 0
|
| 44 |
+
1 4 1 0 0 0
|
| 45 |
+
4 5 1 0 0 0
|
| 46 |
+
5 6 1 0 0 0
|
| 47 |
+
6 7 2 0 0 0
|
| 48 |
+
6 8 1 0 0 0
|
| 49 |
+
8 9 2 0 0 0
|
| 50 |
+
8 12 1 0 0 0
|
| 51 |
+
9 10 1 0 0 0
|
| 52 |
+
10 11 1 0 0 0
|
| 53 |
+
11 18 1 0 0 0
|
| 54 |
+
11 19 1 0 0 0
|
| 55 |
+
11 20 1 0 0 0
|
| 56 |
+
12 13 4 0 0 0
|
| 57 |
+
12 17 4 0 0 0
|
| 58 |
+
13 14 4 0 0 0
|
| 59 |
+
14 15 4 0 0 0
|
| 60 |
+
15 16 1 0 0 0
|
| 61 |
+
15 17 4 0 0 0
|
| 62 |
+
20 21 2 0 0 0
|
| 63 |
+
20 22 1 0 0 0
|
| 64 |
+
2 23 1 0 0 0
|
| 65 |
+
3 24 1 0 0 0
|
| 66 |
+
4 25 1 0 0 0
|
| 67 |
+
4 26 1 0 0 0
|
| 68 |
+
5 27 1 0 0 0
|
| 69 |
+
13 28 1 0 0 0
|
| 70 |
+
16 29 1 0 0 0
|
| 71 |
+
16 30 1 0 0 0
|
| 72 |
+
18 31 1 0 0 0
|
| 73 |
+
18 32 1 0 0 0
|
| 74 |
+
18 33 1 0 0 0
|
| 75 |
+
19 34 1 0 0 0
|
| 76 |
+
19 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
22 37 1 0 0 0
|
| 79 |
+
M END
|
| 80 |
+
$$$$
|
1yly/1yly_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1yly/1yly_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2giu/2giu_ligand.mol2
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2giu_ligand
|
| 7 |
+
39 41 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 22.9210 9.0370 115.3330 C.3 1 FBR -0.0235
|
| 14 |
+
2 C2 22.4450 8.0850 116.4500 C.3 1 FBR -0.0554
|
| 15 |
+
3 C3 20.9070 8.1950 116.5030 C.3 1 FBR 0.0238
|
| 16 |
+
4 C4 20.3470 7.7940 115.1540 C.2 1 FBR 0.1791
|
| 17 |
+
5 O5 19.2410 7.3180 115.1040 O.2 1 FBR -0.3487
|
| 18 |
+
6 C6 21.1430 8.0220 113.9260 C.2 1 FBR 0.1206
|
| 19 |
+
7 BR7 20.4090 7.1960 112.5220 Br 1 FBR 0.0280
|
| 20 |
+
8 C8 22.3490 8.6250 113.9990 C.2 1 FBR -0.0175
|
| 21 |
+
9 C9 23.4070 8.7370 112.9720 C.ar 1 FBR -0.0196
|
| 22 |
+
10 C10 23.3580 8.6780 111.5750 C.ar 1 FBR -0.0628
|
| 23 |
+
11 C11 24.5470 8.8530 110.8570 C.ar 1 FBR -0.0342
|
| 24 |
+
12 C12 25.7740 9.0260 111.5250 C.ar 1 FBR 0.0868
|
| 25 |
+
13 O13 26.9270 9.1090 110.8390 O.3 1 FBR -0.3311
|
| 26 |
+
14 C14 25.8120 9.0600 112.9240 C.ar 1 FBR -0.0269
|
| 27 |
+
15 C15 24.6150 8.9510 113.6350 C.ar 1 FBR -0.0452
|
| 28 |
+
16 C16 24.4460 9.0220 115.1340 C.3 1 FBR -0.0380
|
| 29 |
+
17 C17 22.4130 10.4820 115.5210 C.3 1 FBR -0.0712
|
| 30 |
+
18 C18 23.1370 11.2900 116.6040 C.3 1 FBR -0.0609
|
| 31 |
+
19 C19 22.2290 12.2960 117.3190 C.3 1 FBR -0.0567
|
| 32 |
+
20 C20 23.0160 12.8190 118.5400 C.3 1 FBR -0.0653
|
| 33 |
+
21 H1 22.8797 8.3856 117.4147 H 1 FBR 0.0189
|
| 34 |
+
22 H2 22.7431 7.0516 116.2195 H 1 FBR 0.0189
|
| 35 |
+
23 H3 20.6172 9.2313 116.7313 H 1 FBR 0.0481
|
| 36 |
+
24 H4 20.5141 7.5244 117.2814 H 1 FBR 0.0481
|
| 37 |
+
25 H5 22.4206 8.5008 111.0602 H 1 FBR 0.0611
|
| 38 |
+
26 H6 24.5225 8.8553 109.7733 H 1 FBR 0.0507
|
| 39 |
+
27 H7 26.8892 9.8510 110.2469 H 1 FBR 0.2503
|
| 40 |
+
28 H8 26.7553 9.1692 113.4469 H 1 FBR 0.0492
|
| 41 |
+
29 H9 24.8958 8.1440 115.6207 H 1 FBR 0.0338
|
| 42 |
+
30 H10 24.9024 9.9383 115.5365 H 1 FBR 0.0338
|
| 43 |
+
31 H11 21.3463 10.4365 115.7857 H 1 FBR 0.0165
|
| 44 |
+
32 H12 22.5311 11.0120 114.5644 H 1 FBR 0.0165
|
| 45 |
+
33 H13 23.9653 11.8403 116.1338 H 1 FBR 0.0257
|
| 46 |
+
34 H14 23.5391 10.5902 117.3514 H 1 FBR 0.0257
|
| 47 |
+
35 H15 21.3029 11.8024 117.6487 H 1 FBR 0.0262
|
| 48 |
+
36 H16 21.9807 13.1282 116.6440 H 1 FBR 0.0262
|
| 49 |
+
37 H17 22.4010 13.5483 119.0876 H 1 FBR 0.0230
|
| 50 |
+
38 H18 23.9427 13.3036 118.1988 H 1 FBR 0.0230
|
| 51 |
+
39 H19 23.2649 11.9778 119.2036 H 1 FBR 0.0230
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 1
|
| 54 |
+
2 1 8 1
|
| 55 |
+
3 1 16 1
|
| 56 |
+
4 1 17 1
|
| 57 |
+
5 2 3 1
|
| 58 |
+
6 3 4 1
|
| 59 |
+
7 4 5 2
|
| 60 |
+
8 4 6 1
|
| 61 |
+
9 6 7 1
|
| 62 |
+
10 6 8 2
|
| 63 |
+
11 8 9 1
|
| 64 |
+
12 9 10 ar
|
| 65 |
+
13 9 15 ar
|
| 66 |
+
14 10 11 ar
|
| 67 |
+
15 11 12 ar
|
| 68 |
+
16 12 13 1
|
| 69 |
+
17 12 14 ar
|
| 70 |
+
18 14 15 ar
|
| 71 |
+
19 15 16 1
|
| 72 |
+
20 17 18 1
|
| 73 |
+
21 18 19 1
|
| 74 |
+
22 19 20 1
|
| 75 |
+
23 2 21 1
|
| 76 |
+
24 2 22 1
|
| 77 |
+
25 3 23 1
|
| 78 |
+
26 3 24 1
|
| 79 |
+
27 10 25 1
|
| 80 |
+
28 11 26 1
|
| 81 |
+
29 13 27 1
|
| 82 |
+
30 14 28 1
|
| 83 |
+
31 16 29 1
|
| 84 |
+
32 16 30 1
|
| 85 |
+
33 17 31 1
|
| 86 |
+
34 17 32 1
|
| 87 |
+
35 18 33 1
|
| 88 |
+
36 18 34 1
|
| 89 |
+
37 19 35 1
|
| 90 |
+
38 19 36 1
|
| 91 |
+
39 20 37 1
|
| 92 |
+
40 20 38 1
|
| 93 |
+
41 20 39 1
|
| 94 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 95 |
+
1 FBR 1
|
| 96 |
+
|
2giu/2giu_ligand.sdf
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2giu_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.9210 9.0370 115.3330 C 0 0 0 0 0
|
| 6 |
+
22.4450 8.0850 116.4500 C 0 0 0 0 0
|
| 7 |
+
20.9070 8.1950 116.5030 C 0 0 0 0 0
|
| 8 |
+
20.3470 7.7940 115.1540 C 0 0 0 0 0
|
| 9 |
+
19.2410 7.3180 115.1040 O 0 0 0 0 0
|
| 10 |
+
21.1430 8.0220 113.9260 C 0 0 0 0 0
|
| 11 |
+
20.4090 7.1960 112.5220 Br 0 0 0 0 0
|
| 12 |
+
22.3490 8.6250 113.9990 C 0 0 0 0 0
|
| 13 |
+
23.4070 8.7370 112.9720 C 0 0 0 0 0
|
| 14 |
+
23.3580 8.6780 111.5750 C 0 0 0 0 0
|
| 15 |
+
24.5470 8.8530 110.8570 C 0 0 0 0 0
|
| 16 |
+
25.7740 9.0260 111.5250 C 0 0 0 0 0
|
| 17 |
+
26.9270 9.1090 110.8390 O 0 0 0 0 0
|
| 18 |
+
25.8120 9.0600 112.9240 C 0 0 0 0 0
|
| 19 |
+
24.6150 8.9510 113.6350 C 0 0 0 0 0
|
| 20 |
+
24.4460 9.0220 115.1340 C 0 0 0 0 0
|
| 21 |
+
22.4130 10.4820 115.5210 C 0 0 0 0 0
|
| 22 |
+
23.1370 11.2900 116.6040 C 0 0 0 0 0
|
| 23 |
+
22.2290 12.2960 117.3190 C 0 0 0 0 0
|
| 24 |
+
23.0160 12.8190 118.5400 C 0 0 0 0 0
|
| 25 |
+
22.8867 8.3596 117.4079 H 0 0 0 0 0
|
| 26 |
+
22.7536 7.0602 116.2437 H 0 0 0 0 0
|
| 27 |
+
20.6160 9.2193 116.7360 H 0 0 0 0 0
|
| 28 |
+
20.5144 7.5370 117.2782 H 0 0 0 0 0
|
| 29 |
+
22.4154 8.4998 111.0574 H 0 0 0 0 0
|
| 30 |
+
24.5224 8.8553 109.7673 H 0 0 0 0 0
|
| 31 |
+
27.6558 9.2249 111.4531 H 0 0 0 0 0
|
| 32 |
+
26.7605 9.1698 113.4498 H 0 0 0 0 0
|
| 33 |
+
24.9222 8.1850 115.6447 H 0 0 0 0 0
|
| 34 |
+
24.9286 9.8996 115.5642 H 0 0 0 0 0
|
| 35 |
+
21.3695 10.4104 115.8278 H 0 0 0 0 0
|
| 36 |
+
22.5829 10.9997 114.5770 H 0 0 0 0 0
|
| 37 |
+
23.9334 11.8531 116.1175 H 0 0 0 0 0
|
| 38 |
+
23.5013 10.5857 117.3519 H 0 0 0 0 0
|
| 39 |
+
21.2980 11.8232 117.6318 H 0 0 0 0 0
|
| 40 |
+
21.9584 13.1152 116.6528 H 0 0 0 0 0
|
| 41 |
+
23.2621 11.9845 119.1966 H 0 0 0 0 0
|
| 42 |
+
23.9340 13.2989 118.2006 H 0 0 0 0 0
|
| 43 |
+
22.4056 13.5415 119.0817 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
1 8 1 0 0 0
|
| 46 |
+
1 16 1 0 0 0
|
| 47 |
+
1 17 1 0 0 0
|
| 48 |
+
2 3 1 0 0 0
|
| 49 |
+
3 4 1 0 0 0
|
| 50 |
+
4 5 2 0 0 0
|
| 51 |
+
4 6 1 0 0 0
|
| 52 |
+
6 7 1 0 0 0
|
| 53 |
+
6 8 2 0 0 0
|
| 54 |
+
8 9 1 0 0 0
|
| 55 |
+
9 10 4 0 0 0
|
| 56 |
+
9 15 4 0 0 0
|
| 57 |
+
10 11 4 0 0 0
|
| 58 |
+
11 12 4 0 0 0
|
| 59 |
+
12 13 1 0 0 0
|
| 60 |
+
12 14 4 0 0 0
|
| 61 |
+
14 15 4 0 0 0
|
| 62 |
+
15 16 1 0 0 0
|
| 63 |
+
17 18 1 0 0 0
|
| 64 |
+
18 19 1 0 0 0
|
| 65 |
+
19 20 1 0 0 0
|
| 66 |
+
2 21 1 0 0 0
|
| 67 |
+
2 22 1 0 0 0
|
| 68 |
+
3 23 1 0 0 0
|
| 69 |
+
3 24 1 0 0 0
|
| 70 |
+
10 25 1 0 0 0
|
| 71 |
+
11 26 1 0 0 0
|
| 72 |
+
13 27 1 0 0 0
|
| 73 |
+
14 28 1 0 0 0
|
| 74 |
+
16 29 1 0 0 0
|
| 75 |
+
16 30 1 0 0 0
|
| 76 |
+
17 31 1 0 0 0
|
| 77 |
+
17 32 1 0 0 0
|
| 78 |
+
18 33 1 0 0 0
|
| 79 |
+
18 34 1 0 0 0
|
| 80 |
+
19 35 1 0 0 0
|
| 81 |
+
19 36 1 0 0 0
|
| 82 |
+
20 37 1 0 0 0
|
| 83 |
+
20 38 1 0 0 0
|
| 84 |
+
20 39 1 0 0 0
|
| 85 |
+
M END
|
| 86 |
+
$$$$
|
2giu/2giu_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2giu/2giu_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2jdv/2jdv_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2jdv/2jdv_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2pj1/2pj1_ligand.mol2
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:57 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2pj1_ligand
|
| 7 |
+
57 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C27 37.1300 13.9940 68.2270 C.ar 1 578 -0.0578
|
| 14 |
+
2 C28 38.2410 13.7790 69.0820 C.ar 1 578 -0.0685
|
| 15 |
+
3 C29 39.5270 13.5420 68.5330 C.ar 1 578 -0.0687
|
| 16 |
+
4 C30 39.7050 13.5180 67.1270 C.ar 1 578 -0.0685
|
| 17 |
+
5 C31 38.5970 13.7300 66.2720 C.ar 1 578 -0.0578
|
| 18 |
+
6 C26 37.3050 13.9720 66.8210 C.ar 1 578 -0.0130
|
| 19 |
+
7 C23 36.2190 14.2060 65.9730 C.3 1 578 0.1113
|
| 20 |
+
8 O22 36.4920 14.4890 64.5840 O.3 1 578 -0.2506
|
| 21 |
+
9 C20 35.4280 14.4610 63.7320 C.2 1 578 0.3231
|
| 22 |
+
10 O21 34.2600 14.3610 64.1550 O.2 1 578 -0.3774
|
| 23 |
+
11 N19 35.7330 14.6320 62.4460 N.am 1 578 -0.2412
|
| 24 |
+
12 C15 34.7380 14.5980 61.3710 C.3 1 578 0.1353
|
| 25 |
+
13 C16 34.8130 15.8500 60.4730 C.3 1 578 -0.0051
|
| 26 |
+
14 C18 34.3290 17.0910 61.2340 C.3 1 578 -0.0590
|
| 27 |
+
15 C17 36.2030 16.0850 59.9080 C.3 1 578 -0.0590
|
| 28 |
+
16 P14 34.9330 13.0080 60.4730 P.3 1 578 0.1518
|
| 29 |
+
17 O24 34.0740 12.9980 59.2740 O.co2 1 578 -0.6186
|
| 30 |
+
18 O25 34.7230 11.9800 61.5200 O.co2 1 578 -0.6186
|
| 31 |
+
19 O13 36.4850 12.8930 60.0060 O.3 1 578 -0.2488
|
| 32 |
+
20 C1 36.9680 11.5790 59.6210 C.3 1 578 0.1766
|
| 33 |
+
21 C2 37.2800 10.7090 60.8490 C.2 1 578 0.0818
|
| 34 |
+
22 O12 37.0430 9.4900 60.7430 O.co2 1 578 -0.5637
|
| 35 |
+
23 O11 37.7540 11.2840 61.8520 O.co2 1 578 -0.5637
|
| 36 |
+
24 C3 38.2310 11.6470 58.7620 C.ar 1 578 -0.0025
|
| 37 |
+
25 C8 38.3740 10.7410 57.6840 C.ar 1 578 -0.0496
|
| 38 |
+
26 C4 39.3080 12.4920 59.1280 C.ar 1 578 -0.0627
|
| 39 |
+
27 C5 40.5320 12.4170 58.4250 C.ar 1 578 -0.0747
|
| 40 |
+
28 C6 40.6810 11.5060 57.3510 C.ar 1 578 -0.0621
|
| 41 |
+
29 C7 39.5980 10.6690 56.9800 C.ar 1 578 -0.0052
|
| 42 |
+
30 C9 39.7540 9.6830 55.8280 C.3 1 578 -0.0032
|
| 43 |
+
31 N10 40.3870 8.4490 56.3170 N.4 1 578 0.2307
|
| 44 |
+
32 H1 36.1479 14.1750 68.6487 H 1 578 0.0557
|
| 45 |
+
33 H2 38.1069 13.7959 70.1575 H 1 578 0.0599
|
| 46 |
+
34 H3 40.3744 13.3791 69.1891 H 1 578 0.0559
|
| 47 |
+
35 H4 40.6880 13.3376 66.7072 H 1 578 0.0599
|
| 48 |
+
36 H5 38.7320 13.7081 65.1967 H 1 578 0.0557
|
| 49 |
+
37 H6 35.6661 15.0657 66.3793 H 1 578 0.0776
|
| 50 |
+
38 H7 35.5803 13.3110 66.0049 H 1 578 0.0776
|
| 51 |
+
39 H8 36.6896 14.7916 62.2023 H 1 578 0.1887
|
| 52 |
+
40 H9 33.7392 14.5981 61.8318 H 1 578 0.0788
|
| 53 |
+
41 H10 34.1336 15.6877 59.6232 H 1 578 0.0334
|
| 54 |
+
42 H11 34.3904 17.9711 60.5770 H 1 578 0.0234
|
| 55 |
+
43 H12 34.9631 17.2490 62.1188 H 1 578 0.0234
|
| 56 |
+
44 H13 33.2864 16.9428 61.5518 H 1 578 0.0234
|
| 57 |
+
45 H14 36.5351 15.1872 59.3661 H 1 578 0.0234
|
| 58 |
+
46 H15 36.9022 16.2964 60.7304 H 1 578 0.0234
|
| 59 |
+
47 H16 36.1785 16.9415 59.2182 H 1 578 0.0234
|
| 60 |
+
48 H17 36.1755 11.0896 59.0359 H 1 578 0.0991
|
| 61 |
+
49 H18 37.5457 10.1028 57.3984 H 1 578 0.0500
|
| 62 |
+
50 H19 39.1935 13.1946 59.9455 H 1 578 0.0503
|
| 63 |
+
51 H20 41.3586 13.0583 58.7086 H 1 578 0.0582
|
| 64 |
+
52 H21 41.6207 11.4486 56.8137 H 1 578 0.0503
|
| 65 |
+
53 H22 40.3830 10.1315 55.0449 H 1 578 0.0978
|
| 66 |
+
54 H23 38.7636 9.4463 55.4121 H 1 578 0.0978
|
| 67 |
+
55 H24 40.4892 7.7986 55.5537 H 1 578 0.2008
|
| 68 |
+
56 H25 39.8109 8.0373 57.0344 H 1 578 0.2008
|
| 69 |
+
57 H26 41.2948 8.6652 56.6979 H 1 578 0.2008
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 1 2 ar
|
| 72 |
+
2 1 6 ar
|
| 73 |
+
3 2 3 ar
|
| 74 |
+
4 3 4 ar
|
| 75 |
+
5 4 5 ar
|
| 76 |
+
6 5 6 ar
|
| 77 |
+
7 6 7 1
|
| 78 |
+
8 7 8 1
|
| 79 |
+
9 8 9 1
|
| 80 |
+
10 9 10 2
|
| 81 |
+
11 9 11 am
|
| 82 |
+
12 11 12 1
|
| 83 |
+
13 12 13 1
|
| 84 |
+
14 12 16 1
|
| 85 |
+
15 13 14 1
|
| 86 |
+
16 13 15 1
|
| 87 |
+
17 16 17 ar
|
| 88 |
+
18 16 18 ar
|
| 89 |
+
19 16 19 1
|
| 90 |
+
20 19 20 1
|
| 91 |
+
21 20 21 1
|
| 92 |
+
22 20 24 1
|
| 93 |
+
23 21 22 ar
|
| 94 |
+
24 21 23 ar
|
| 95 |
+
25 24 25 ar
|
| 96 |
+
26 24 26 ar
|
| 97 |
+
27 25 29 ar
|
| 98 |
+
28 26 27 ar
|
| 99 |
+
29 27 28 ar
|
| 100 |
+
30 28 29 ar
|
| 101 |
+
31 29 30 1
|
| 102 |
+
32 30 31 1
|
| 103 |
+
33 1 32 1
|
| 104 |
+
34 2 33 1
|
| 105 |
+
35 3 34 1
|
| 106 |
+
36 4 35 1
|
| 107 |
+
37 5 36 1
|
| 108 |
+
38 7 37 1
|
| 109 |
+
39 7 38 1
|
| 110 |
+
40 11 39 1
|
| 111 |
+
41 12 40 1
|
| 112 |
+
42 13 41 1
|
| 113 |
+
43 14 42 1
|
| 114 |
+
44 14 43 1
|
| 115 |
+
45 14 44 1
|
| 116 |
+
46 15 45 1
|
| 117 |
+
47 15 46 1
|
| 118 |
+
48 15 47 1
|
| 119 |
+
49 20 48 1
|
| 120 |
+
50 25 49 1
|
| 121 |
+
51 26 50 1
|
| 122 |
+
52 27 51 1
|
| 123 |
+
53 28 52 1
|
| 124 |
+
54 30 53 1
|
| 125 |
+
55 30 54 1
|
| 126 |
+
56 31 55 1
|
| 127 |
+
57 31 56 1
|
| 128 |
+
58 31 57 1
|
| 129 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 130 |
+
1 578 1
|
| 131 |
+
|
2pj1/2pj1_ligand.sdf
ADDED
|
@@ -0,0 +1,125 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
2pj1_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
37.1300 13.9940 68.2270 C 0 0 0 0 0
|
| 6 |
+
38.2410 13.7790 69.0820 C 0 0 0 0 0
|
| 7 |
+
39.5270 13.5420 68.5330 C 0 0 0 0 0
|
| 8 |
+
39.7050 13.5180 67.1270 C 0 0 0 0 0
|
| 9 |
+
38.5970 13.7300 66.2720 C 0 0 0 0 0
|
| 10 |
+
37.3050 13.9720 66.8210 C 0 0 0 0 0
|
| 11 |
+
36.2190 14.2060 65.9730 C 0 0 0 0 0
|
| 12 |
+
36.4920 14.4890 64.5840 O 0 0 0 0 0
|
| 13 |
+
35.4280 14.4610 63.7320 C 0 0 0 0 0
|
| 14 |
+
34.2600 14.3610 64.1550 O 0 0 0 0 0
|
| 15 |
+
35.7330 14.6320 62.4460 N 0 0 0 0 0
|
| 16 |
+
34.7380 14.5980 61.3710 C 0 0 0 0 0
|
| 17 |
+
34.8130 15.8500 60.4730 C 0 0 0 0 0
|
| 18 |
+
34.3290 17.0910 61.2340 C 0 0 0 0 0
|
| 19 |
+
36.2030 16.0850 59.9080 C 0 0 0 0 0
|
| 20 |
+
34.9330 13.0080 60.4730 P 0 0 0 0 0
|
| 21 |
+
34.0740 12.9980 59.2740 O 0 0 0 0 0
|
| 22 |
+
34.7230 11.9800 61.5200 O 0 0 0 0 0
|
| 23 |
+
36.4850 12.8930 60.0060 O 0 0 0 0 0
|
| 24 |
+
36.9680 11.5790 59.6210 C 0 0 0 0 0
|
| 25 |
+
37.2800 10.7090 60.8490 C 0 0 0 0 0
|
| 26 |
+
37.0430 9.4900 60.7430 O 0 0 0 0 0
|
| 27 |
+
37.7540 11.2840 61.8520 O 0 0 0 0 0
|
| 28 |
+
38.2310 11.6470 58.7620 C 0 0 0 0 0
|
| 29 |
+
38.3740 10.7410 57.6840 C 0 0 0 0 0
|
| 30 |
+
39.3080 12.4920 59.1280 C 0 0 0 0 0
|
| 31 |
+
40.5320 12.4170 58.4250 C 0 0 0 0 0
|
| 32 |
+
40.6810 11.5060 57.3510 C 0 0 0 0 0
|
| 33 |
+
39.5980 10.6690 56.9800 C 0 0 0 0 0
|
| 34 |
+
39.7540 9.6830 55.8280 C 0 0 0 0 0
|
| 35 |
+
40.3870 8.4490 56.3170 N 0 3 0 0 0
|
| 36 |
+
36.1425 14.1760 68.6510 H 0 0 0 0 0
|
| 37 |
+
38.1062 13.7960 70.1635 H 0 0 0 0 0
|
| 38 |
+
40.3791 13.3782 69.1927 H 0 0 0 0 0
|
| 39 |
+
40.6934 13.3366 66.7049 H 0 0 0 0 0
|
| 40 |
+
38.7327 13.7080 65.1907 H 0 0 0 0 0
|
| 41 |
+
35.7371 15.1032 66.3614 H 0 0 0 0 0
|
| 42 |
+
35.6478 13.2776 65.9720 H 0 0 0 0 0
|
| 43 |
+
36.7088 14.7948 62.1975 H 0 0 0 0 0
|
| 44 |
+
33.7282 14.6355 61.7796 H 0 0 0 0 0
|
| 45 |
+
34.1518 15.6676 59.6258 H 0 0 0 0 0
|
| 46 |
+
33.2959 16.9429 61.5484 H 0 0 0 0 0
|
| 47 |
+
34.9581 17.2465 62.1105 H 0 0 0 0 0
|
| 48 |
+
34.3903 17.9623 60.5820 H 0 0 0 0 0
|
| 49 |
+
36.9091 16.2189 60.7275 H 0 0 0 0 0
|
| 50 |
+
36.5000 15.2250 59.3077 H 0 0 0 0 0
|
| 51 |
+
36.1941 16.9791 59.2847 H 0 0 0 0 0
|
| 52 |
+
35.3531 12.1160 62.2314 H 0 0 0 0 0
|
| 53 |
+
36.1608 11.1346 59.0388 H 0 0 0 0 0
|
| 54 |
+
37.8370 12.2232 61.6716 H 0 0 0 0 0
|
| 55 |
+
37.5411 10.0993 57.3968 H 0 0 0 0 0
|
| 56 |
+
39.1928 13.1985 59.9500 H 0 0 0 0 0
|
| 57 |
+
41.3632 13.0619 58.7102 H 0 0 0 0 0
|
| 58 |
+
41.6259 11.4483 56.8108 H 0 0 0 0 0
|
| 59 |
+
40.3782 10.1276 55.0528 H 0 0 0 0 0
|
| 60 |
+
38.7722 9.4480 55.4170 H 0 0 0 0 0
|
| 61 |
+
40.4899 7.7916 55.5439 H 0 0 0 0 0
|
| 62 |
+
41.3055 8.6690 56.7022 H 0 0 0 0 0
|
| 63 |
+
39.8032 8.0334 57.0429 H 0 0 0 0 0
|
| 64 |
+
1 2 4 0 0 0
|
| 65 |
+
1 6 4 0 0 0
|
| 66 |
+
2 3 4 0 0 0
|
| 67 |
+
3 4 4 0 0 0
|
| 68 |
+
4 5 4 0 0 0
|
| 69 |
+
5 6 4 0 0 0
|
| 70 |
+
6 7 1 0 0 0
|
| 71 |
+
7 8 1 0 0 0
|
| 72 |
+
8 9 1 0 0 0
|
| 73 |
+
9 10 2 0 0 0
|
| 74 |
+
9 11 1 0 0 0
|
| 75 |
+
11 12 1 0 0 0
|
| 76 |
+
12 13 1 0 0 0
|
| 77 |
+
12 16 1 0 0 0
|
| 78 |
+
13 14 1 0 0 0
|
| 79 |
+
13 15 1 0 0 0
|
| 80 |
+
16 17 2 0 0 0
|
| 81 |
+
16 18 1 0 0 0
|
| 82 |
+
16 19 1 0 0 0
|
| 83 |
+
19 20 1 0 0 0
|
| 84 |
+
20 21 1 0 0 0
|
| 85 |
+
20 24 1 0 0 0
|
| 86 |
+
21 22 2 0 0 0
|
| 87 |
+
21 23 1 0 0 0
|
| 88 |
+
24 25 4 0 0 0
|
| 89 |
+
24 26 4 0 0 0
|
| 90 |
+
25 29 4 0 0 0
|
| 91 |
+
26 27 4 0 0 0
|
| 92 |
+
27 28 4 0 0 0
|
| 93 |
+
28 29 4 0 0 0
|
| 94 |
+
29 30 1 0 0 0
|
| 95 |
+
30 31 1 0 0 0
|
| 96 |
+
1 32 1 0 0 0
|
| 97 |
+
2 33 1 0 0 0
|
| 98 |
+
3 34 1 0 0 0
|
| 99 |
+
4 35 1 0 0 0
|
| 100 |
+
5 36 1 0 0 0
|
| 101 |
+
7 37 1 0 0 0
|
| 102 |
+
7 38 1 0 0 0
|
| 103 |
+
11 39 1 0 0 0
|
| 104 |
+
12 40 1 0 0 0
|
| 105 |
+
13 41 1 0 0 0
|
| 106 |
+
14 42 1 0 0 0
|
| 107 |
+
14 43 1 0 0 0
|
| 108 |
+
14 44 1 0 0 0
|
| 109 |
+
15 45 1 0 0 0
|
| 110 |
+
15 46 1 0 0 0
|
| 111 |
+
15 47 1 0 0 0
|
| 112 |
+
18 48 1 0 0 0
|
| 113 |
+
20 49 1 0 0 0
|
| 114 |
+
23 50 1 0 0 0
|
| 115 |
+
25 51 1 0 0 0
|
| 116 |
+
26 52 1 0 0 0
|
| 117 |
+
27 53 1 0 0 0
|
| 118 |
+
28 54 1 0 0 0
|
| 119 |
+
30 55 1 0 0 0
|
| 120 |
+
30 56 1 0 0 0
|
| 121 |
+
31 57 1 0 0 0
|
| 122 |
+
31 58 1 0 0 0
|
| 123 |
+
31 59 1 0 0 0
|
| 124 |
+
M END
|
| 125 |
+
$$$$
|