Add batch 29
Browse filesThis view is limited to 50 files because it contains too many changes.
See raw diff
- 6s55/6s55_ligand.mol2 +116 -0
- 6s55/6s55_ligand.sdf +106 -0
- 6s55/6s55_protein_alphafold_aligned_tr_fix.pdb +1087 -0
- 6s55/6s55_protein_esmfold_aligned_tr_fix.pdb +1087 -0
- 6s55/6s55_protein_processed_fix.pdb +0 -0
- 6s55/6s55_rdkit_ligand.pdb +74 -0
- 6s56/6s56_ligand.mol2 +131 -0
- 6s56/6s56_ligand.sdf +121 -0
- 6s56/6s56_protein_alphafold_aligned_tr_fix.pdb +1087 -0
- 6s56/6s56_protein_esmfold_aligned_tr_fix.pdb +1087 -0
- 6s56/6s56_protein_processed_fix.pdb +0 -0
- 6s56/6s56_rdkit_ligand.pdb +84 -0
- 6s57/6s57_ligand.mol2 +134 -0
- 6s57/6s57_ligand.sdf +124 -0
- 6s57/6s57_protein_alphafold_aligned_tr_fix.pdb +1087 -0
- 6s57/6s57_protein_esmfold_aligned_tr_fix.pdb +1087 -0
- 6s57/6s57_protein_processed_fix.pdb +0 -0
- 6s57/6s57_rdkit_ligand.pdb +86 -0
- 6s9w/6s9w_ligand.mol2 +175 -0
- 6s9w/6s9w_ligand.sdf +165 -0
- 6s9w/6s9w_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6s9w/6s9w_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6s9w/6s9w_protein_processed_fix.pdb +0 -0
- 6s9w/6s9w_rdkit_ligand.pdb +117 -0
- 6s9x/6s9x_ligand.mol2 +198 -0
- 6s9x/6s9x_ligand.sdf +188 -0
- 6s9x/6s9x_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6s9x/6s9x_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6s9x/6s9x_protein_processed_fix.pdb +0 -0
- 6s9x/6s9x_rdkit_ligand.pdb +135 -0
- 6sen/6sen_ligand.mol2 +567 -0
- 6sen/6sen_ligand.sdf +555 -0
- 6sen/6sen_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6sen/6sen_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6sen/6sen_protein_processed_fix.pdb +0 -0
- 6sen/6sen_rdkit_ligand.pdb +391 -0
- 6seo/6seo_ligand.mol2 +563 -0
- 6seo/6seo_ligand.sdf +551 -0
- 6seo/6seo_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6seo/6seo_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6seo/6seo_protein_processed_fix.pdb +0 -0
- 6seo/6seo_rdkit_ligand.pdb +387 -0
- 6sfc/6sfc_ligand.mol2 +97 -0
- 6sfc/6sfc_ligand.sdf +87 -0
- 6sfc/6sfc_protein_alphafold_aligned_tr_fix.pdb +0 -0
- 6sfc/6sfc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 6sfc/6sfc_protein_processed_fix.pdb +0 -0
- 6sfc/6sfc_rdkit_ligand.pdb +59 -0
- 6st3/6st3_ligand.mol2 +111 -0
- 6st3/6st3_ligand.sdf +101 -0
6s55/6s55_ligand.mol2
ADDED
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| 1 |
+
###
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| 2 |
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### Created by X-TOOL on Mon Aug 2 16:16:49 2021
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###
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@<TRIPOS>MOLECULE
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6s55_ligand
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49 51 1 0 0
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| 8 |
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SMALL
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| 9 |
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GAST_HUCK
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| 10 |
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| 11 |
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| 12 |
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@<TRIPOS>ATOM
|
| 13 |
+
1 C10 -27.5650 44.1460 10.4480 C.3 1 KW5 -0.0356
|
| 14 |
+
2 C13 -26.2090 44.1890 9.8050 C.3 1 KW5 0.0297
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| 15 |
+
3 C17 -25.3030 45.4120 11.7210 C.3 1 KW5 0.0322
|
| 16 |
+
4 C24 -23.3580 45.7920 9.0930 C.ar 1 KW5 -0.0119
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| 17 |
+
5 C26 -22.6520 46.6990 8.3080 C.ar 1 KW5 0.0712
|
| 18 |
+
6 C01 -26.8080 46.6800 13.2600 C.3 1 KW5 -0.0609
|
| 19 |
+
7 C05 -26.6650 45.4360 12.4000 C.3 1 KW5 -0.0267
|
| 20 |
+
8 C07 -27.7580 45.3550 11.3470 C.3 1 KW5 -0.0475
|
| 21 |
+
9 N16 -25.1940 44.2200 10.8650 N.am 1 KW5 -0.2337
|
| 22 |
+
10 S20 -23.7400 43.5490 10.5710 S.o2 1 KW5 0.0683
|
| 23 |
+
11 O21 -23.9910 42.3940 9.7710 O.2 1 KW5 -0.1499
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| 24 |
+
12 O22 -23.1020 43.4000 11.8420 O.2 1 KW5 -0.1499
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| 25 |
+
13 C23 -22.7410 44.6500 9.5800 C.ar 1 KW5 0.1045
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| 26 |
+
14 N27 -23.2320 47.8860 7.7980 N.am 1 KW5 -0.2300
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| 27 |
+
15 C29 -24.5110 48.3140 7.8880 C.2 1 KW5 0.2319
|
| 28 |
+
16 O30 -25.4160 47.6990 8.4500 O.2 1 KW5 -0.3817
|
| 29 |
+
17 C31 -24.7530 49.6580 7.2250 C.3 1 KW5 0.1537
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| 30 |
+
18 N34 -26.1020 50.1860 7.3440 N.am 1 KW5 -0.1496
|
| 31 |
+
19 C35 -26.5960 50.8750 8.4650 C.2 1 KW5 0.2313
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| 32 |
+
20 O36 -25.9600 51.0990 9.4910 O.2 1 KW5 -0.3843
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| 33 |
+
21 C37 -28.0160 51.2520 8.1410 C.3 1 KW5 0.1262
|
| 34 |
+
22 N40 -28.1740 50.7110 6.8070 N.am 1 KW5 -0.2491
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| 35 |
+
23 C42 -27.0630 50.1050 6.3500 C.2 1 KW5 0.2945
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| 36 |
+
24 O43 -26.9040 49.5620 5.2620 O.2 1 KW5 -0.3911
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| 37 |
+
25 C44 -21.3140 46.4520 8.0090 C.ar 1 KW5 -0.0383
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| 38 |
+
26 C46 -20.6900 45.3120 8.4830 C.ar 1 KW5 -0.0643
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| 39 |
+
27 C48 -21.3950 44.4080 9.2630 C.ar 1 KW5 0.0230
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| 40 |
+
28 BR1 -20.4480 42.8800 9.8690 Br 1 KW5 -0.0619
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| 41 |
+
29 H1 -27.6533 43.2288 11.0488 H 1 KW5 0.0281
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| 42 |
+
30 H2 -28.3383 44.1479 9.6657 H 1 KW5 0.0281
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| 43 |
+
31 H3 -26.1221 45.0908 9.1811 H 1 KW5 0.0478
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| 44 |
+
32 H4 -26.0659 43.2954 9.1798 H 1 KW5 0.0478
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| 45 |
+
33 H5 -24.5136 45.3852 12.4866 H 1 KW5 0.0481
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| 46 |
+
34 H6 -25.1860 46.3158 11.1051 H 1 KW5 0.0481
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| 47 |
+
35 H7 -24.3999 45.9803 9.3257 H 1 KW5 0.0529
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| 48 |
+
36 H8 -27.7967 46.6807 13.7422 H 1 KW5 0.0233
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| 49 |
+
37 H9 -26.7072 47.5755 12.6292 H 1 KW5 0.0233
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| 50 |
+
38 H10 -26.0238 46.6847 14.0314 H 1 KW5 0.0233
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| 51 |
+
39 H11 -26.7471 44.5552 13.0537 H 1 KW5 0.0314
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| 52 |
+
40 H12 -28.7341 45.2775 11.8481 H 1 KW5 0.0269
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| 53 |
+
41 H13 -27.7326 46.2670 10.7325 H 1 KW5 0.0269
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| 54 |
+
42 H14 -22.6090 48.4914 7.3027 H 1 KW5 0.2270
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| 55 |
+
43 H15 -24.5247 49.5525 6.1541 H 1 KW5 0.0824
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| 56 |
+
44 H16 -24.0639 50.3867 7.6768 H 1 KW5 0.0824
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| 57 |
+
45 H17 -28.1513 52.3436 8.1482 H 1 KW5 0.0766
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| 58 |
+
46 H18 -28.7230 50.7902 8.8459 H 1 KW5 0.0766
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| 59 |
+
47 H19 -29.0211 50.7806 6.2801 H 1 KW5 0.1882
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| 60 |
+
48 H20 -20.7586 47.1572 7.4014 H 1 KW5 0.0509
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| 61 |
+
49 H21 -19.6492 45.1253 8.2445 H 1 KW5 0.0604
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| 62 |
+
@<TRIPOS>BOND
|
| 63 |
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1 2 1 1
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2 1 8 1
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3 9 2 1
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4 3 7 1
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5 9 3 1
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6 4 5 ar
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7 13 4 ar
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8 5 14 1
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9 5 25 ar
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10 7 6 1
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11 7 8 1
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12 10 9 am
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13 10 11 2
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14 10 12 2
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15 10 13 1
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16 13 27 ar
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17 14 15 am
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18 15 16 2
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19 15 17 1
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20 17 18 1
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21 18 19 am
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22 18 23 am
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23 19 20 2
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24 19 21 1
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25 21 22 1
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26 22 23 am
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27 23 24 2
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28 25 26 ar
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29 26 27 ar
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30 27 28 1
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31 1 29 1
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32 1 30 1
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33 2 31 1
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34 2 32 1
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35 3 33 1
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36 3 34 1
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37 4 35 1
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38 6 36 1
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39 6 37 1
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40 6 38 1
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41 7 39 1
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42 8 40 1
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43 8 41 1
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44 14 42 1
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45 17 43 1
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46 17 44 1
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47 21 45 1
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48 21 46 1
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49 22 47 1
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50 25 48 1
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51 26 49 1
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@<TRIPOS>SUBSTRUCTURE
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1 KW5 1
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|
6s55/6s55_ligand.sdf
ADDED
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| 1 |
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6s55_ligand
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| 2 |
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-I-interpret-
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| 3 |
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| 4 |
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49 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-27.5650 44.1460 10.4480 C 0 0 0 0 0
|
| 6 |
+
-26.2090 44.1890 9.8050 C 0 0 0 0 0
|
| 7 |
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-25.3030 45.4120 11.7210 C 0 0 0 0 0
|
| 8 |
+
-23.3580 45.7920 9.0930 C 0 0 0 0 0
|
| 9 |
+
-22.6520 46.6990 8.3080 C 0 0 0 0 0
|
| 10 |
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-26.8080 46.6800 13.2600 C 0 0 0 0 0
|
| 11 |
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-26.6650 45.4360 12.4000 C 0 0 0 0 0
|
| 12 |
+
-27.7580 45.3550 11.3470 C 0 0 0 0 0
|
| 13 |
+
-25.1940 44.2200 10.8650 N 0 0 0 0 0
|
| 14 |
+
-23.7400 43.5490 10.5710 S 0 0 0 0 0
|
| 15 |
+
-23.9910 42.3940 9.7710 O 0 0 0 0 0
|
| 16 |
+
-23.1020 43.4000 11.8420 O 0 0 0 0 0
|
| 17 |
+
-22.7410 44.6500 9.5800 C 0 0 0 0 0
|
| 18 |
+
-23.2320 47.8860 7.7980 N 0 0 0 0 0
|
| 19 |
+
-24.5110 48.3140 7.8880 C 0 0 0 0 0
|
| 20 |
+
-25.4160 47.6990 8.4500 O 0 0 0 0 0
|
| 21 |
+
-24.7530 49.6580 7.2250 C 0 0 0 0 0
|
| 22 |
+
-26.1020 50.1860 7.3440 N 0 0 0 0 0
|
| 23 |
+
-26.5960 50.8750 8.4650 C 0 0 0 0 0
|
| 24 |
+
-25.9600 51.0990 9.4910 O 0 0 0 0 0
|
| 25 |
+
-28.0160 51.2520 8.1410 C 0 0 0 0 0
|
| 26 |
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-28.1740 50.7110 6.8070 N 0 0 0 0 0
|
| 27 |
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-27.0630 50.1050 6.3500 C 0 0 0 0 0
|
| 28 |
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-26.9040 49.5620 5.2620 O 0 0 0 0 0
|
| 29 |
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-21.3140 46.4520 8.0090 C 0 0 0 0 0
|
| 30 |
+
-20.6900 45.3120 8.4830 C 0 0 0 0 0
|
| 31 |
+
-21.3950 44.4080 9.2630 C 0 0 0 0 0
|
| 32 |
+
-20.4480 42.8800 9.8690 Br 0 0 0 0 0
|
| 33 |
+
-27.6471 43.2392 11.0472 H 0 0 0 0 0
|
| 34 |
+
-28.3289 44.1540 9.6705 H 0 0 0 0 0
|
| 35 |
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-26.1213 45.0768 9.1787 H 0 0 0 0 0
|
| 36 |
+
-26.0659 43.3094 9.1774 H 0 0 0 0 0
|
| 37 |
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-24.5219 45.3829 12.4807 H 0 0 0 0 0
|
| 38 |
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-25.1894 46.3069 11.1091 H 0 0 0 0 0
|
| 39 |
+
-24.4056 45.9813 9.3270 H 0 0 0 0 0
|
| 40 |
+
-26.7444 47.5661 12.6284 H 0 0 0 0 0
|
| 41 |
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-27.7733 46.6614 13.7659 H 0 0 0 0 0
|
| 42 |
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-26.0085 46.7020 14.0006 H 0 0 0 0 0
|
| 43 |
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-26.7589 44.5730 13.0592 H 0 0 0 0 0
|
| 44 |
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| 45 |
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| 46 |
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|
| 47 |
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| 48 |
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|
| 49 |
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-28.2014 52.3247 8.1967 H 0 0 0 0 0
|
| 50 |
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|
| 51 |
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-29.0380 50.7820 6.2695 H 0 0 0 0 0
|
| 52 |
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|
| 53 |
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-19.6434 45.1243 8.2432 H 0 0 0 0 0
|
| 54 |
+
2 1 1 0 0 0
|
| 55 |
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1 8 1 0 0 0
|
| 56 |
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9 2 1 0 0 0
|
| 57 |
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3 7 1 0 0 0
|
| 58 |
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9 3 1 0 0 0
|
| 59 |
+
4 5 4 0 0 0
|
| 60 |
+
13 4 4 0 0 0
|
| 61 |
+
5 14 1 0 0 0
|
| 62 |
+
5 25 4 0 0 0
|
| 63 |
+
7 6 1 0 0 0
|
| 64 |
+
7 8 1 0 0 0
|
| 65 |
+
10 9 1 0 0 0
|
| 66 |
+
10 11 2 0 0 0
|
| 67 |
+
10 12 2 0 0 0
|
| 68 |
+
10 13 1 0 0 0
|
| 69 |
+
13 27 4 0 0 0
|
| 70 |
+
14 15 1 0 0 0
|
| 71 |
+
15 16 2 0 0 0
|
| 72 |
+
15 17 1 0 0 0
|
| 73 |
+
17 18 1 0 0 0
|
| 74 |
+
18 19 1 0 0 0
|
| 75 |
+
18 23 1 0 0 0
|
| 76 |
+
19 20 2 0 0 0
|
| 77 |
+
19 21 1 0 0 0
|
| 78 |
+
21 22 1 0 0 0
|
| 79 |
+
22 23 1 0 0 0
|
| 80 |
+
23 24 2 0 0 0
|
| 81 |
+
25 26 4 0 0 0
|
| 82 |
+
26 27 4 0 0 0
|
| 83 |
+
27 28 1 0 0 0
|
| 84 |
+
1 29 1 0 0 0
|
| 85 |
+
1 30 1 0 0 0
|
| 86 |
+
2 31 1 0 0 0
|
| 87 |
+
2 32 1 0 0 0
|
| 88 |
+
3 33 1 0 0 0
|
| 89 |
+
3 34 1 0 0 0
|
| 90 |
+
4 35 1 0 0 0
|
| 91 |
+
6 36 1 0 0 0
|
| 92 |
+
6 37 1 0 0 0
|
| 93 |
+
6 38 1 0 0 0
|
| 94 |
+
7 39 1 0 0 0
|
| 95 |
+
8 40 1 0 0 0
|
| 96 |
+
8 41 1 0 0 0
|
| 97 |
+
14 42 1 0 0 0
|
| 98 |
+
17 43 1 0 0 0
|
| 99 |
+
17 44 1 0 0 0
|
| 100 |
+
21 45 1 0 0 0
|
| 101 |
+
21 46 1 0 0 0
|
| 102 |
+
22 47 1 0 0 0
|
| 103 |
+
25 48 1 0 0 0
|
| 104 |
+
26 49 1 0 0 0
|
| 105 |
+
M END
|
| 106 |
+
$$$$
|
6s55/6s55_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1087 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N SER A 1 12.683 46.240 -3.237 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 13.146 46.219 -4.620 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 12.007 46.516 -5.589 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 13.772 44.865 -4.956 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 10.835 46.472 -5.210 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 12.787 43.846 -4.971 1.00 0.00 O
|
| 8 |
+
ATOM 7 N MET A 2 12.310 46.923 -6.781 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA MET A 2 11.308 47.194 -7.807 1.00 0.00 C
|
| 10 |
+
ATOM 9 C MET A 2 10.427 45.972 -8.045 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB MET A 2 11.978 47.619 -9.115 1.00 0.00 C
|
| 12 |
+
ATOM 11 O MET A 2 9.216 46.101 -8.231 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG MET A 2 11.011 48.185 -10.143 1.00 0.00 C
|
| 14 |
+
ATOM 13 SD MET A 2 11.872 48.897 -11.599 1.00 0.00 S
|
| 15 |
+
ATOM 14 CE MET A 2 12.603 47.395 -12.305 1.00 0.00 C
|
| 16 |
+
ATOM 15 N GLN A 3 11.028 44.810 -7.982 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLN A 3 10.313 43.556 -8.187 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLN A 3 9.310 43.305 -7.063 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB GLN A 3 11.294 42.387 -8.285 1.00 0.00 C
|
| 20 |
+
ATOM 19 O GLN A 3 8.191 42.853 -7.313 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG GLN A 3 12.023 42.308 -9.620 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLN A 3 13.138 41.278 -9.619 1.00 0.00 C
|
| 23 |
+
ATOM 22 NE2 GLN A 3 13.849 41.174 -10.736 1.00 0.00 N
|
| 24 |
+
ATOM 23 OE1 GLN A 3 13.358 40.583 -8.622 1.00 0.00 O
|
| 25 |
+
ATOM 24 N GLU A 4 9.701 43.591 -5.850 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA GLU A 4 8.789 43.436 -4.721 1.00 0.00 C
|
| 27 |
+
ATOM 26 C GLU A 4 7.578 44.354 -4.859 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB GLU A 4 9.514 43.715 -3.402 1.00 0.00 C
|
| 29 |
+
ATOM 28 O GLU A 4 6.442 43.930 -4.638 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG GLU A 4 10.560 42.672 -3.042 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD GLU A 4 11.264 42.956 -1.725 1.00 0.00 C
|
| 32 |
+
ATOM 31 OE1 GLU A 4 12.175 42.187 -1.344 1.00 0.00 O
|
| 33 |
+
ATOM 32 OE2 GLU A 4 10.901 43.958 -1.067 1.00 0.00 O
|
| 34 |
+
ATOM 33 N GLU A 5 7.903 45.541 -5.235 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA GLU A 5 6.805 46.489 -5.385 1.00 0.00 C
|
| 36 |
+
ATOM 35 C GLU A 5 5.864 46.071 -6.512 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB GLU A 5 7.342 47.899 -5.645 1.00 0.00 C
|
| 38 |
+
ATOM 37 O GLU A 5 4.648 46.244 -6.408 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG GLU A 5 6.260 48.967 -5.718 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD GLU A 5 5.381 49.016 -4.478 1.00 0.00 C
|
| 41 |
+
ATOM 40 OE1 GLU A 5 4.184 49.361 -4.597 1.00 0.00 O
|
| 42 |
+
ATOM 41 OE2 GLU A 5 5.896 48.709 -3.380 1.00 0.00 O
|
| 43 |
+
ATOM 42 N ASP A 6 6.359 45.544 -7.563 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 5.541 45.045 -8.664 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 4.631 43.910 -8.203 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 6.426 44.572 -9.819 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 3.452 43.868 -8.560 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 7.027 45.718 -10.614 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 6.514 46.855 -10.529 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 8.021 45.482 -11.334 1.00 0.00 O
|
| 51 |
+
ATOM 50 N THR A 7 5.129 43.009 -7.434 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA THR A 7 4.358 41.898 -6.888 1.00 0.00 C
|
| 53 |
+
ATOM 52 C THR A 7 3.207 42.410 -6.027 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB THR A 7 5.248 40.957 -6.054 1.00 0.00 C
|
| 55 |
+
ATOM 54 O THR A 7 2.061 41.988 -6.198 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG2 THR A 7 4.442 39.792 -5.492 1.00 0.00 C
|
| 57 |
+
ATOM 56 OG1 THR A 7 6.298 40.443 -6.883 1.00 0.00 O
|
| 58 |
+
ATOM 57 N PHE A 8 3.459 43.350 -5.190 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA PHE A 8 2.438 43.861 -4.284 1.00 0.00 C
|
| 60 |
+
ATOM 59 C PHE A 8 1.421 44.711 -5.037 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB PHE A 8 3.078 44.681 -3.159 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PHE A 8 0.242 44.738 -4.682 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG PHE A 8 3.874 43.856 -2.185 1.00 0.00 C
|
| 64 |
+
ATOM 63 CD1 PHE A 8 3.417 42.611 -1.770 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD2 PHE A 8 5.080 44.327 -1.681 1.00 0.00 C
|
| 66 |
+
ATOM 65 CE1 PHE A 8 4.152 41.846 -0.868 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE2 PHE A 8 5.819 43.568 -0.779 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ PHE A 8 5.354 42.328 -0.373 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ARG A 9 1.887 45.311 -6.082 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 0.950 46.038 -6.934 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -0.043 45.085 -7.591 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 1.703 46.831 -8.005 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -1.244 45.362 -7.630 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 0.803 47.691 -8.879 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 1.604 48.486 -9.901 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 2.645 49.288 -9.265 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 4.183 49.020 -10.968 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 4.716 50.269 -9.121 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 3.845 49.524 -9.786 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 10 0.428 44.009 -8.099 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 -0.437 42.988 -8.682 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 -1.418 42.439 -7.649 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 0.398 41.848 -9.272 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 -2.599 42.249 -7.945 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 -0.384 40.931 -10.200 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 0.479 39.863 -10.855 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 -0.076 38.947 -11.502 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 1.720 39.944 -10.718 1.00 0.00 O
|
| 89 |
+
ATOM 88 N LEU A 11 -0.946 42.235 -6.440 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA LEU A 11 -1.810 41.777 -5.359 1.00 0.00 C
|
| 91 |
+
ATOM 90 C LEU A 11 -2.915 42.790 -5.079 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB LEU A 11 -0.993 41.532 -4.087 1.00 0.00 C
|
| 93 |
+
ATOM 92 O LEU A 11 -4.088 42.424 -4.976 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG LEU A 11 -1.770 41.032 -2.868 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 LEU A 11 -2.381 39.664 -3.153 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 LEU A 11 -0.864 40.975 -1.643 1.00 0.00 C
|
| 97 |
+
ATOM 96 N ARG A 12 -2.573 44.063 -5.009 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 -3.558 45.097 -4.709 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 -4.610 45.187 -5.810 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 -2.875 46.454 -4.524 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 -5.797 45.361 -5.528 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 -2.093 46.579 -3.226 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 -1.685 48.019 -2.950 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 -0.883 48.570 -4.038 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 1.145 47.881 -3.168 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 1.074 49.029 -5.152 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 0.443 48.492 -4.116 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ILE A 13 -4.225 45.053 -7.062 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ILE A 13 -5.148 45.060 -8.192 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ILE A 13 -6.109 43.879 -8.080 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ILE A 13 -4.393 45.011 -9.539 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ILE A 13 -7.323 44.043 -8.217 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG1 ILE A 13 -3.669 46.337 -9.793 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG2 ILE A 13 -5.355 44.684 -10.685 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD1 ILE A 13 -2.658 46.283 -10.931 1.00 0.00 C
|
| 116 |
+
ATOM 115 N PHE A 14 -5.582 42.719 -7.792 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 14 -6.376 41.507 -7.630 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 14 -7.381 41.664 -6.495 1.00 0.00 C
|
| 119 |
+
ATOM 118 CB PHE A 14 -5.470 40.301 -7.367 1.00 0.00 C
|
| 120 |
+
ATOM 119 O PHE A 14 -8.576 41.429 -6.680 1.00 0.00 O
|
| 121 |
+
ATOM 120 CG PHE A 14 -6.221 39.035 -7.049 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 14 -6.308 38.574 -5.741 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 14 -6.839 38.310 -8.058 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 14 -7.003 37.403 -5.444 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 14 -7.535 37.139 -7.769 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 14 -7.614 36.687 -6.461 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 15 -6.985 42.130 -5.323 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 15 -7.842 42.263 -4.150 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 15 -8.913 43.326 -4.378 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 15 -7.010 42.616 -2.915 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 15 -10.048 43.177 -3.920 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 15 -6.030 41.547 -2.431 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 15 -5.285 42.032 -1.191 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 15 -6.762 40.240 -2.142 1.00 0.00 C
|
| 135 |
+
ATOM 134 N ARG A 16 -8.575 44.371 -5.101 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ARG A 16 -9.564 45.382 -5.458 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ARG A 16 -10.664 44.788 -6.331 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ARG A 16 -8.898 46.555 -6.181 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ARG A 16 -11.848 45.064 -6.120 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ARG A 16 -9.749 47.813 -6.230 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD ARG A 16 -8.997 48.980 -6.855 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE ARG A 16 -7.994 49.524 -5.944 1.00 0.00 N
|
| 143 |
+
ATOM 142 NH1 ARG A 16 -6.181 48.781 -7.170 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 16 -5.855 49.949 -5.224 1.00 0.00 N
|
| 145 |
+
ATOM 144 CZ ARG A 16 -6.679 49.416 -6.114 1.00 0.00 C
|
| 146 |
+
ATOM 145 N ASN A 17 -10.312 43.990 -7.280 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA ASN A 17 -11.278 43.338 -8.157 1.00 0.00 C
|
| 148 |
+
ATOM 147 C ASN A 17 -12.195 42.397 -7.379 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB ASN A 17 -10.561 42.576 -9.273 1.00 0.00 C
|
| 150 |
+
ATOM 149 O ASN A 17 -13.414 42.424 -7.560 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG ASN A 17 -9.982 43.496 -10.330 1.00 0.00 C
|
| 152 |
+
ATOM 151 ND2 ASN A 17 -9.029 42.988 -11.101 1.00 0.00 N
|
| 153 |
+
ATOM 152 OD1 ASN A 17 -10.388 44.655 -10.452 1.00 0.00 O
|
| 154 |
+
ATOM 153 N VAL A 18 -11.653 41.568 -6.533 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA VAL A 18 -12.441 40.664 -5.701 1.00 0.00 C
|
| 156 |
+
ATOM 155 C VAL A 18 -13.425 41.469 -4.854 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB VAL A 18 -11.539 39.798 -4.794 1.00 0.00 C
|
| 158 |
+
ATOM 157 O VAL A 18 -14.621 41.174 -4.834 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 VAL A 18 -12.385 38.931 -3.863 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 VAL A 18 -10.609 38.930 -5.638 1.00 0.00 C
|
| 161 |
+
ATOM 160 N THR A 19 -12.933 42.511 -4.200 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA THR A 19 -13.759 43.303 -3.293 1.00 0.00 C
|
| 163 |
+
ATOM 162 C THR A 19 -14.880 44.003 -4.055 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB THR A 19 -12.916 44.348 -2.540 1.00 0.00 C
|
| 165 |
+
ATOM 164 O THR A 19 -16.006 44.101 -3.562 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG2 THR A 19 -13.734 45.031 -1.449 1.00 0.00 C
|
| 167 |
+
ATOM 166 OG1 THR A 19 -11.786 43.701 -1.941 1.00 0.00 O
|
| 168 |
+
ATOM 167 N HIS A 20 -14.584 44.465 -5.263 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA HIS A 20 -15.603 45.083 -6.104 1.00 0.00 C
|
| 170 |
+
ATOM 169 C HIS A 20 -16.711 44.093 -6.446 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB HIS A 20 -14.977 45.635 -7.385 1.00 0.00 C
|
| 172 |
+
ATOM 171 O HIS A 20 -17.895 44.424 -6.353 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG HIS A 20 -15.952 46.337 -8.275 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 HIS A 20 -16.397 46.038 -9.519 1.00 0.00 C
|
| 175 |
+
ATOM 174 ND1 HIS A 20 -16.590 47.502 -7.908 1.00 0.00 N
|
| 176 |
+
ATOM 175 CE1 HIS A 20 -17.387 47.890 -8.890 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE2 HIS A 20 -17.288 47.018 -9.879 1.00 0.00 N
|
| 178 |
+
ATOM 177 N ARG A 21 -16.404 42.935 -6.783 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ARG A 21 -17.383 41.898 -7.096 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ARG A 21 -18.271 41.603 -5.892 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ARG A 21 -16.683 40.619 -7.558 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ARG A 21 -19.484 41.437 -6.034 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ARG A 21 -16.112 40.703 -8.965 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD ARG A 21 -15.232 39.504 -9.289 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE ARG A 21 -15.998 38.261 -9.304 1.00 0.00 N
|
| 186 |
+
ATOM 185 NH1 ARG A 21 -14.191 36.912 -9.805 1.00 0.00 N
|
| 187 |
+
ATOM 186 NH2 ARG A 21 -16.274 35.994 -9.538 1.00 0.00 N
|
| 188 |
+
ATOM 187 CZ ARG A 21 -15.486 37.058 -9.548 1.00 0.00 C
|
| 189 |
+
ATOM 188 N LEU A 22 -17.672 41.549 -4.760 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA LEU A 22 -18.448 41.340 -3.543 1.00 0.00 C
|
| 191 |
+
ATOM 190 C LEU A 22 -19.374 42.522 -3.278 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB LEU A 22 -17.519 41.124 -2.345 1.00 0.00 C
|
| 193 |
+
ATOM 192 O LEU A 22 -20.546 42.335 -2.944 1.00 0.00 O
|
| 194 |
+
ATOM 193 CG LEU A 22 -16.615 39.893 -2.400 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD1 LEU A 22 -15.614 39.917 -1.250 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD2 LEU A 22 -17.448 38.616 -2.364 1.00 0.00 C
|
| 197 |
+
ATOM 196 N ALA A 23 -18.890 43.711 -3.517 1.00 0.00 N
|
| 198 |
+
ATOM 197 CA ALA A 23 -19.615 44.929 -3.167 1.00 0.00 C
|
| 199 |
+
ATOM 198 C ALA A 23 -20.824 45.128 -4.075 1.00 0.00 C
|
| 200 |
+
ATOM 199 CB ALA A 23 -18.690 46.140 -3.244 1.00 0.00 C
|
| 201 |
+
ATOM 200 O ALA A 23 -21.836 45.697 -3.658 1.00 0.00 O
|
| 202 |
+
ATOM 201 N ILE A 24 -20.745 44.686 -5.266 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA ILE A 24 -21.840 44.934 -6.198 1.00 0.00 C
|
| 204 |
+
ATOM 203 C ILE A 24 -22.887 43.829 -6.069 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB ILE A 24 -21.334 45.026 -7.654 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ILE A 24 -23.994 43.950 -6.599 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG1 ILE A 24 -20.689 43.702 -8.079 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG2 ILE A 24 -20.351 46.190 -7.812 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD1 ILE A 24 -20.367 43.620 -9.566 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASP A 25 -22.520 42.735 -5.562 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASP A 25 -23.487 41.677 -5.288 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASP A 25 -24.545 42.144 -4.291 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASP A 25 -22.782 40.427 -4.760 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASP A 25 -24.223 42.479 -3.150 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASP A 25 -23.688 39.209 -4.710 1.00 0.00 C
|
| 216 |
+
ATOM 215 OD1 ASP A 25 -24.896 39.360 -4.424 1.00 0.00 O
|
| 217 |
+
ATOM 216 OD2 ASP A 25 -23.191 38.089 -4.955 1.00 0.00 O
|
| 218 |
+
ATOM 217 N LYS A 26 -25.830 42.069 -4.644 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA LYS A 26 -26.934 42.605 -3.853 1.00 0.00 C
|
| 220 |
+
ATOM 219 C LYS A 26 -27.046 41.889 -2.510 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB LYS A 26 -28.251 42.486 -4.621 1.00 0.00 C
|
| 222 |
+
ATOM 221 O LYS A 26 -27.523 42.466 -1.530 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG LYS A 26 -28.351 43.409 -5.826 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD LYS A 26 -29.689 43.256 -6.539 1.00 0.00 C
|
| 225 |
+
ATOM 224 CE LYS A 26 -29.766 44.135 -7.779 1.00 0.00 C
|
| 226 |
+
ATOM 225 NZ LYS A 26 -31.036 43.918 -8.534 1.00 0.00 N
|
| 227 |
+
ATOM 226 N ARG A 27 -26.622 40.659 -2.399 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA ARG A 27 -26.680 39.879 -1.168 1.00 0.00 C
|
| 229 |
+
ATOM 228 C ARG A 27 -25.832 40.517 -0.073 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB ARG A 27 -26.218 38.441 -1.419 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ARG A 27 -26.091 40.319 1.115 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG ARG A 27 -27.146 37.643 -2.321 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD ARG A 27 -26.589 36.259 -2.620 1.00 0.00 C
|
| 234 |
+
ATOM 233 NE ARG A 27 -25.367 36.330 -3.416 1.00 0.00 N
|
| 235 |
+
ATOM 234 NH1 ARG A 27 -24.791 34.113 -3.107 1.00 0.00 N
|
| 236 |
+
ATOM 235 NH2 ARG A 27 -23.456 35.485 -4.370 1.00 0.00 N
|
| 237 |
+
ATOM 236 CZ ARG A 27 -24.540 35.309 -3.630 1.00 0.00 C
|
| 238 |
+
ATOM 237 N PHE A 28 -24.829 41.364 -0.567 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA PHE A 28 -23.825 41.776 0.408 1.00 0.00 C
|
| 240 |
+
ATOM 239 C PHE A 28 -23.901 43.277 0.662 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB PHE A 28 -22.421 41.395 -0.070 1.00 0.00 C
|
| 242 |
+
ATOM 241 O PHE A 28 -23.008 43.853 1.287 1.00 0.00 O
|
| 243 |
+
ATOM 242 CG PHE A 28 -22.276 39.941 -0.431 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD1 PHE A 28 -22.917 38.959 0.314 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 PHE A 28 -21.498 39.557 -1.515 1.00 0.00 C
|
| 246 |
+
ATOM 245 CE1 PHE A 28 -22.785 37.612 -0.018 1.00 0.00 C
|
| 247 |
+
ATOM 246 CE2 PHE A 28 -21.361 38.213 -1.852 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ PHE A 28 -22.005 37.243 -1.102 1.00 0.00 C
|
| 249 |
+
ATOM 248 N ARG A 29 -24.946 43.859 0.232 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA ARG A 29 -25.110 45.305 0.340 1.00 0.00 C
|
| 251 |
+
ATOM 250 C ARG A 29 -25.000 45.762 1.790 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB ARG A 29 -26.457 45.738 -0.245 1.00 0.00 C
|
| 253 |
+
ATOM 252 O ARG A 29 -24.470 46.840 2.068 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG ARG A 29 -26.413 46.039 -1.735 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD ARG A 29 -27.733 46.611 -2.233 1.00 0.00 C
|
| 256 |
+
ATOM 255 NE ARG A 29 -27.681 46.924 -3.659 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH1 ARG A 29 -29.852 47.705 -3.778 1.00 0.00 N
|
| 258 |
+
ATOM 257 NH2 ARG A 29 -28.531 47.683 -5.652 1.00 0.00 N
|
| 259 |
+
ATOM 258 CZ ARG A 29 -28.688 47.436 -4.360 1.00 0.00 C
|
| 260 |
+
ATOM 259 N VAL A 30 -25.472 45.006 2.692 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA VAL A 30 -25.510 45.379 4.101 1.00 0.00 C
|
| 262 |
+
ATOM 261 C VAL A 30 -24.088 45.485 4.647 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB VAL A 30 -26.327 44.366 4.935 1.00 0.00 C
|
| 264 |
+
ATOM 263 O VAL A 30 -23.859 46.119 5.680 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG1 VAL A 30 -25.652 42.995 4.932 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG2 VAL A 30 -26.508 44.873 6.364 1.00 0.00 C
|
| 267 |
+
ATOM 266 N PHE A 31 -23.077 44.957 3.944 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA PHE A 31 -21.699 44.919 4.421 1.00 0.00 C
|
| 269 |
+
ATOM 268 C PHE A 31 -20.850 45.963 3.707 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB PHE A 31 -21.098 43.525 4.219 1.00 0.00 C
|
| 271 |
+
ATOM 270 O PHE A 31 -19.647 46.068 3.955 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG PHE A 31 -21.890 42.422 4.868 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD1 PHE A 31 -22.100 42.414 6.241 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD2 PHE A 31 -22.423 41.392 4.104 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE1 PHE A 31 -22.834 41.395 6.845 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE2 PHE A 31 -23.156 40.370 4.700 1.00 0.00 C
|
| 277 |
+
ATOM 276 CZ PHE A 31 -23.359 40.372 6.070 1.00 0.00 C
|
| 278 |
+
ATOM 277 N THR A 32 -21.419 46.785 2.823 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA THR A 32 -20.642 47.638 1.930 1.00 0.00 C
|
| 280 |
+
ATOM 279 C THR A 32 -20.188 48.904 2.651 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB THR A 32 -21.452 48.019 0.678 1.00 0.00 C
|
| 282 |
+
ATOM 281 O THR A 32 -19.169 49.498 2.292 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG2 THR A 32 -21.761 46.791 -0.173 1.00 0.00 C
|
| 284 |
+
ATOM 283 OG1 THR A 32 -22.685 48.631 1.079 1.00 0.00 O
|
| 285 |
+
ATOM 284 N LYS A 33 -20.937 49.269 3.650 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA LYS A 33 -20.643 50.471 4.426 1.00 0.00 C
|
| 287 |
+
ATOM 286 C LYS A 33 -20.665 50.176 5.923 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB LYS A 33 -21.640 51.581 4.094 1.00 0.00 C
|
| 289 |
+
ATOM 288 O LYS A 33 -21.267 49.192 6.358 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG LYS A 33 -21.570 52.068 2.654 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD LYS A 33 -22.561 53.195 2.395 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE LYS A 33 -22.492 53.681 0.954 1.00 0.00 C
|
| 293 |
+
ATOM 292 NZ LYS A 33 -23.476 54.775 0.691 1.00 0.00 N
|
| 294 |
+
ATOM 293 N PRO A 34 -19.950 51.100 6.677 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA PRO A 34 -20.000 50.911 8.128 1.00 0.00 C
|
| 296 |
+
ATOM 295 C PRO A 34 -21.420 50.982 8.685 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB PRO A 34 -19.145 52.062 8.663 1.00 0.00 C
|
| 298 |
+
ATOM 297 O PRO A 34 -22.267 51.692 8.136 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG PRO A 34 -18.327 52.506 7.493 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD PRO A 34 -19.065 52.152 6.234 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 35 -21.643 50.312 9.784 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 35 -22.901 50.425 10.515 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 35 -23.067 51.847 11.045 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 35 -22.973 49.410 11.679 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 35 -22.115 52.439 11.561 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 35 -24.206 49.669 12.545 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 35 -22.985 47.981 11.141 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 36 -24.220 52.343 10.880 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 36 -24.530 53.691 11.345 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 36 -24.841 53.698 12.840 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 36 -25.708 54.272 10.561 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 36 -25.864 53.160 13.269 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 36 -25.980 55.729 10.891 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 36 -25.388 56.256 11.857 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 36 -26.796 56.355 10.180 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PRO A 37 -24.037 54.372 13.619 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PRO A 37 -24.258 54.359 15.066 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PRO A 37 -25.578 55.014 15.468 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PRO A 37 -23.067 55.152 15.612 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PRO A 37 -26.119 54.716 16.535 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PRO A 37 -22.056 55.127 14.511 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD PRO A 37 -22.780 55.007 13.201 1.00 0.00 C
|
| 323 |
+
ATOM 322 N ASP A 38 -26.107 55.944 14.712 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA ASP A 38 -27.383 56.584 15.020 1.00 0.00 C
|
| 325 |
+
ATOM 324 C ASP A 38 -28.540 55.598 14.877 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB ASP A 38 -27.609 57.795 14.112 1.00 0.00 C
|
| 327 |
+
ATOM 326 O ASP A 38 -29.556 55.721 15.566 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG ASP A 38 -26.678 58.953 14.426 1.00 0.00 C
|
| 329 |
+
ATOM 328 OD1 ASP A 38 -26.185 59.046 15.571 1.00 0.00 O
|
| 330 |
+
ATOM 329 OD2 ASP A 38 -26.439 59.782 13.521 1.00 0.00 O
|
| 331 |
+
ATOM 330 N GLU A 39 -28.403 54.645 13.977 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLU A 39 -29.430 53.637 13.735 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLU A 39 -29.293 52.466 14.704 1.00 0.00 C
|
| 334 |
+
ATOM 333 CB GLU A 39 -29.363 53.134 12.291 1.00 0.00 C
|
| 335 |
+
ATOM 334 O GLU A 39 -30.284 51.820 15.051 1.00 0.00 O
|
| 336 |
+
ATOM 335 CG GLU A 39 -29.725 54.189 11.255 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD GLU A 39 -29.761 53.648 9.834 1.00 0.00 C
|
| 338 |
+
ATOM 337 OE1 GLU A 39 -30.167 54.391 8.912 1.00 0.00 O
|
| 339 |
+
ATOM 338 OE2 GLU A 39 -29.381 52.471 9.643 1.00 0.00 O
|
| 340 |
+
ATOM 339 N VAL A 40 -28.082 52.144 15.035 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA VAL A 40 -27.774 51.021 15.914 1.00 0.00 C
|
| 342 |
+
ATOM 341 C VAL A 40 -26.826 51.476 17.022 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB VAL A 40 -27.154 49.842 15.132 1.00 0.00 C
|
| 344 |
+
ATOM 343 O VAL A 40 -25.650 51.105 17.031 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG1 VAL A 40 -27.095 48.588 16.002 1.00 0.00 C
|
| 346 |
+
ATOM 345 CG2 VAL A 40 -27.947 49.572 13.854 1.00 0.00 C
|
| 347 |
+
ATOM 346 N PRO A 41 -27.301 52.150 18.104 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 41 -26.456 52.868 19.062 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 41 -25.624 51.931 19.933 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 41 -27.466 53.647 19.908 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 41 -24.583 52.331 20.459 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 41 -28.709 53.690 19.077 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 41 -28.691 52.522 18.134 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 42 -26.042 50.714 20.063 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 42 -25.321 49.805 20.951 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 42 -24.278 48.999 20.181 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 42 -26.295 48.863 21.661 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 42 -23.562 48.182 20.764 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 42 -27.079 47.987 20.700 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 42 -27.296 48.396 19.538 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 42 -27.487 46.878 21.108 1.00 0.00 O
|
| 362 |
+
ATOM 361 N TYR A 43 -24.099 49.272 18.935 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA TYR A 43 -23.255 48.445 18.079 1.00 0.00 C
|
| 364 |
+
ATOM 363 C TYR A 43 -21.811 48.450 18.568 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB TYR A 43 -23.315 48.934 16.629 1.00 0.00 C
|
| 366 |
+
ATOM 365 O TYR A 43 -21.204 47.390 18.741 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG TYR A 43 -22.575 48.048 15.657 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 TYR A 43 -21.352 48.442 15.117 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 TYR A 43 -23.096 46.816 15.276 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 TYR A 43 -20.667 47.630 14.221 1.00 0.00 C
|
| 371 |
+
ATOM 370 CE2 TYR A 43 -22.418 45.996 14.379 1.00 0.00 C
|
| 372 |
+
ATOM 371 OH TYR A 43 -20.532 45.603 12.971 1.00 0.00 O
|
| 373 |
+
ATOM 372 CZ TYR A 43 -21.206 46.410 13.858 1.00 0.00 C
|
| 374 |
+
ATOM 373 N VAL A 44 -21.277 49.595 18.847 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA VAL A 44 -19.860 49.723 19.170 1.00 0.00 C
|
| 376 |
+
ATOM 375 C VAL A 44 -19.600 49.196 20.578 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB VAL A 44 -19.381 51.188 19.052 1.00 0.00 C
|
| 378 |
+
ATOM 377 O VAL A 44 -18.451 48.956 20.957 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 VAL A 44 -19.403 51.649 17.595 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 VAL A 44 -20.247 52.102 19.918 1.00 0.00 C
|
| 381 |
+
ATOM 380 N THR A 45 -20.684 49.040 21.377 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA THR A 45 -20.519 48.451 22.701 1.00 0.00 C
|
| 383 |
+
ATOM 382 C THR A 45 -20.299 46.945 22.599 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB THR A 45 -21.741 48.735 23.594 1.00 0.00 C
|
| 385 |
+
ATOM 384 O THR A 45 -19.633 46.351 23.449 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG2 THR A 45 -21.987 50.234 23.731 1.00 0.00 C
|
| 387 |
+
ATOM 386 OG1 THR A 45 -22.900 48.121 23.017 1.00 0.00 O
|
| 388 |
+
ATOM 387 N VAL A 46 -20.788 46.365 21.520 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA VAL A 46 -20.725 44.920 21.325 1.00 0.00 C
|
| 390 |
+
ATOM 389 C VAL A 46 -19.539 44.571 20.428 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB VAL A 46 -22.034 44.373 20.713 1.00 0.00 C
|
| 392 |
+
ATOM 391 O VAL A 46 -18.758 43.670 20.744 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG1 VAL A 46 -21.932 42.866 20.482 1.00 0.00 C
|
| 394 |
+
ATOM 393 CG2 VAL A 46 -23.221 44.698 21.618 1.00 0.00 C
|
| 395 |
+
ATOM 394 N ILE A 47 -19.469 45.318 19.404 1.00 0.00 N
|
| 396 |
+
ATOM 395 CA ILE A 47 -18.424 45.071 18.417 1.00 0.00 C
|
| 397 |
+
ATOM 396 C ILE A 47 -17.270 46.049 18.630 1.00 0.00 C
|
| 398 |
+
ATOM 397 CB ILE A 47 -18.968 45.191 16.975 1.00 0.00 C
|
| 399 |
+
ATOM 398 O ILE A 47 -17.399 47.242 18.347 1.00 0.00 O
|
| 400 |
+
ATOM 399 CG1 ILE A 47 -20.136 44.222 16.764 1.00 0.00 C
|
| 401 |
+
ATOM 400 CG2 ILE A 47 -17.855 44.939 15.955 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD1 ILE A 47 -19.800 42.769 17.074 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LYS A 48 -16.132 45.528 18.940 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 48 -14.988 46.352 19.318 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 48 -14.155 46.732 18.097 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 48 -14.115 45.623 20.341 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 48 -13.475 47.760 18.098 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 48 -14.820 45.326 21.655 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 48 -15.399 46.589 22.278 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 48 -16.100 46.293 23.597 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 48 -16.998 47.413 24.011 1.00 0.00 N
|
| 412 |
+
ATOM 411 N GLN A 49 -14.156 45.890 17.071 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA GLN A 49 -13.416 46.144 15.839 1.00 0.00 C
|
| 414 |
+
ATOM 413 C GLN A 49 -14.334 46.070 14.622 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB GLN A 49 -12.264 45.150 15.689 1.00 0.00 C
|
| 416 |
+
ATOM 415 O GLN A 49 -14.363 45.058 13.921 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG GLN A 49 -11.268 45.523 14.599 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD GLN A 49 -10.046 44.624 14.588 1.00 0.00 C
|
| 419 |
+
ATOM 418 NE2 GLN A 49 -9.007 45.045 13.875 1.00 0.00 N
|
| 420 |
+
ATOM 419 OE1 GLN A 49 -10.035 43.560 15.215 1.00 0.00 O
|
| 421 |
+
ATOM 420 N PRO A 50 -15.066 47.138 14.392 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA PRO A 50 -15.932 47.144 13.210 1.00 0.00 C
|
| 423 |
+
ATOM 422 C PRO A 50 -15.152 46.994 11.906 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB PRO A 50 -16.617 48.511 13.283 1.00 0.00 C
|
| 425 |
+
ATOM 424 O PRO A 50 -14.019 47.471 11.802 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG PRO A 50 -16.525 48.909 14.721 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD PRO A 50 -15.248 48.358 15.287 1.00 0.00 C
|
| 428 |
+
ATOM 427 N MET A 51 -15.742 46.374 10.970 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA MET A 51 -15.152 46.132 9.655 1.00 0.00 C
|
| 430 |
+
ATOM 429 C MET A 51 -16.232 46.048 8.582 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB MET A 51 -14.325 44.846 9.665 1.00 0.00 C
|
| 432 |
+
ATOM 431 O MET A 51 -17.317 45.518 8.827 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG MET A 51 -13.555 44.602 8.378 1.00 0.00 C
|
| 434 |
+
ATOM 433 SD MET A 51 -12.380 45.958 7.993 1.00 0.00 S
|
| 435 |
+
ATOM 434 CE MET A 51 -11.184 45.736 9.339 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ASP A 52 -15.969 46.594 7.408 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ASP A 52 -16.862 46.569 6.255 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ASP A 52 -16.073 46.588 4.948 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ASP A 52 -17.831 47.752 6.301 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ASP A 52 -14.854 46.769 4.955 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ASP A 52 -17.129 49.097 6.243 1.00 0.00 C
|
| 442 |
+
ATOM 441 OD1 ASP A 52 -16.867 49.600 5.129 1.00 0.00 O
|
| 443 |
+
ATOM 442 OD2 ASP A 52 -16.831 49.657 7.319 1.00 0.00 O
|
| 444 |
+
ATOM 443 N LEU A 53 -16.757 46.482 3.824 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA LEU A 53 -16.068 46.351 2.544 1.00 0.00 C
|
| 446 |
+
ATOM 445 C LEU A 53 -15.444 47.677 2.123 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB LEU A 53 -17.036 45.863 1.463 1.00 0.00 C
|
| 448 |
+
ATOM 447 O LEU A 53 -14.401 47.697 1.468 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG LEU A 53 -17.511 44.413 1.583 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD1 LEU A 53 -18.437 44.061 0.423 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD2 LEU A 53 -16.320 43.462 1.630 1.00 0.00 C
|
| 452 |
+
ATOM 451 N SER A 54 -16.059 48.785 2.545 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA SER A 54 -15.420 50.060 2.238 1.00 0.00 C
|
| 454 |
+
ATOM 453 C SER A 54 -14.108 50.219 2.998 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB SER A 54 -16.356 51.223 2.570 1.00 0.00 C
|
| 456 |
+
ATOM 455 O SER A 54 -13.134 50.752 2.460 1.00 0.00 O
|
| 457 |
+
ATOM 456 OG SER A 54 -16.457 51.401 3.973 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 55 -14.034 49.790 4.240 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 55 -12.797 49.774 5.014 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 55 -11.758 48.859 4.375 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 55 -13.069 49.325 6.450 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 55 -10.568 49.184 4.352 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 55 -13.885 50.267 7.127 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 56 -12.173 47.759 3.853 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 56 -11.294 46.822 3.161 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 56 -10.664 47.503 1.948 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 56 -12.054 45.550 2.720 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 56 -9.448 47.425 1.747 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 56 -11.194 44.704 1.783 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 56 -12.480 44.735 3.940 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ILE A 57 -11.457 48.212 1.180 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ILE A 57 -10.945 48.951 0.031 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ILE A 57 -9.913 49.977 0.496 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ILE A 57 -12.084 49.650 -0.746 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ILE A 57 -8.830 50.081 -0.083 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG1 ILE A 57 -12.977 48.612 -1.434 1.00 0.00 C
|
| 477 |
+
ATOM 476 CG2 ILE A 57 -11.513 50.643 -1.763 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD1 ILE A 57 -12.275 47.819 -2.528 1.00 0.00 C
|
| 479 |
+
ATOM 478 N SER A 58 -10.209 50.680 1.543 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 58 -9.282 51.667 2.089 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 58 -7.962 51.019 2.496 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB SER A 58 -9.902 52.379 3.291 1.00 0.00 C
|
| 483 |
+
ATOM 482 O SER A 58 -6.889 51.564 2.230 1.00 0.00 O
|
| 484 |
+
ATOM 483 OG SER A 58 -11.037 53.131 2.899 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LYS A 59 -7.995 49.896 3.119 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LYS A 59 -6.792 49.178 3.535 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LYS A 59 -5.976 48.727 2.328 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LYS A 59 -7.158 47.972 4.400 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LYS A 59 -4.744 48.738 2.365 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LYS A 59 -7.519 48.326 5.836 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD LYS A 59 -7.833 47.083 6.657 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE LYS A 59 -7.599 47.318 8.143 1.00 0.00 C
|
| 493 |
+
ATOM 492 NZ LYS A 59 -7.918 46.105 8.954 1.00 0.00 N
|
| 494 |
+
ATOM 493 N ILE A 60 -6.652 48.326 1.259 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA ILE A 60 -5.951 48.000 0.022 1.00 0.00 C
|
| 496 |
+
ATOM 495 C ILE A 60 -5.180 49.221 -0.474 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB ILE A 60 -6.929 47.505 -1.068 1.00 0.00 C
|
| 498 |
+
ATOM 497 O ILE A 60 -3.983 49.136 -0.755 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG1 ILE A 60 -7.534 46.154 -0.668 1.00 0.00 C
|
| 500 |
+
ATOM 499 CG2 ILE A 60 -6.223 47.409 -2.423 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 ILE A 60 -8.727 45.736 -1.516 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ASP A 61 -5.822 50.370 -0.484 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 61 -5.238 51.602 -1.008 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 61 -4.082 52.078 -0.133 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 61 -6.302 52.696 -1.116 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 61 -3.142 52.706 -0.624 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 61 -7.305 52.442 -2.227 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 61 -7.027 51.613 -3.121 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 61 -8.381 53.078 -2.211 1.00 0.00 O
|
| 510 |
+
ATOM 509 N LEU A 62 -4.084 51.734 1.105 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 62 -3.064 52.132 2.070 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 62 -1.973 51.071 2.174 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 62 -3.692 52.372 3.445 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 62 -1.152 51.109 3.093 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 62 -4.587 53.606 3.576 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 62 -5.299 53.603 4.925 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 62 -3.770 54.881 3.399 1.00 0.00 C
|
| 518 |
+
ATOM 517 N HIS A 63 -2.000 50.044 1.361 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA HIS A 63 -0.979 49.011 1.233 1.00 0.00 C
|
| 520 |
+
ATOM 519 C HIS A 63 -0.884 48.171 2.503 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB HIS A 63 0.380 49.638 0.915 1.00 0.00 C
|
| 522 |
+
ATOM 521 O HIS A 63 0.214 47.793 2.921 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG HIS A 63 0.355 50.558 -0.264 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 HIS A 63 -0.626 51.358 -0.746 1.00 0.00 C
|
| 525 |
+
ATOM 524 ND1 HIS A 63 1.437 50.726 -1.100 1.00 0.00 N
|
| 526 |
+
ATOM 525 CE1 HIS A 63 1.123 51.592 -2.048 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 HIS A 63 -0.122 51.991 -1.856 1.00 0.00 N
|
| 528 |
+
ATOM 527 N LYS A 64 -2.056 47.895 3.079 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 64 -2.050 47.205 4.366 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 64 -2.082 45.692 4.179 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 64 -3.237 47.653 5.221 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 64 -1.860 44.938 5.129 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 64 -3.181 49.114 5.641 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 64 -1.949 49.406 6.488 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 64 -1.960 50.834 7.019 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 64 -0.733 51.139 7.813 1.00 0.00 N
|
| 537 |
+
ATOM 536 N TYR A 65 -2.324 45.209 3.031 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA TYR A 65 -2.312 43.774 2.771 1.00 0.00 C
|
| 539 |
+
ATOM 538 C TYR A 65 -1.077 43.375 1.971 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB TYR A 65 -3.579 43.353 2.020 1.00 0.00 C
|
| 541 |
+
ATOM 540 O TYR A 65 -0.889 43.830 0.840 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG TYR A 65 -4.856 43.686 2.751 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD1 TYR A 65 -5.070 43.248 4.056 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD2 TYR A 65 -5.853 44.438 2.139 1.00 0.00 C
|
| 545 |
+
ATOM 544 CE1 TYR A 65 -6.247 43.550 4.733 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE2 TYR A 65 -7.034 44.746 2.806 1.00 0.00 C
|
| 547 |
+
ATOM 546 OH TYR A 65 -8.388 44.602 4.767 1.00 0.00 O
|
| 548 |
+
ATOM 547 CZ TYR A 65 -7.222 44.300 4.101 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LEU A 66 -0.328 42.401 2.556 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LEU A 66 0.854 41.900 1.865 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LEU A 66 0.644 40.460 1.403 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LEU A 66 2.082 41.981 2.775 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LEU A 66 1.419 39.944 0.595 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LEU A 66 2.470 43.376 3.267 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 LEU A 66 3.704 43.300 4.159 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 LEU A 66 2.712 44.312 2.087 1.00 0.00 C
|
| 557 |
+
ATOM 556 N THR A 67 -0.412 39.842 1.937 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA THR A 67 -0.815 38.502 1.525 1.00 0.00 C
|
| 559 |
+
ATOM 558 C THR A 67 -2.335 38.401 1.427 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB THR A 67 -0.289 37.435 2.503 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 67 -3.055 39.227 1.992 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG2 THR A 67 1.223 37.542 2.672 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 67 -0.916 37.615 3.779 1.00 0.00 O
|
| 564 |
+
ATOM 563 N VAL A 68 -2.803 37.386 0.759 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA VAL A 68 -4.232 37.110 0.677 1.00 0.00 C
|
| 566 |
+
ATOM 565 C VAL A 68 -4.761 36.713 2.054 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB VAL A 68 -4.539 35.999 -0.352 1.00 0.00 C
|
| 568 |
+
ATOM 567 O VAL A 68 -5.906 37.017 2.398 1.00 0.00 O
|
| 569 |
+
ATOM 568 CG1 VAL A 68 -5.964 35.478 -0.177 1.00 0.00 C
|
| 570 |
+
ATOM 569 CG2 VAL A 68 -4.327 36.516 -1.773 1.00 0.00 C
|
| 571 |
+
ATOM 570 N LYS A 69 -3.977 36.136 2.834 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA LYS A 69 -4.362 35.718 4.179 1.00 0.00 C
|
| 573 |
+
ATOM 572 C LYS A 69 -4.771 36.916 5.031 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB LYS A 69 -3.217 34.961 4.854 1.00 0.00 C
|
| 575 |
+
ATOM 574 O LYS A 69 -5.766 36.858 5.755 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG LYS A 69 -3.664 33.746 5.652 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD LYS A 69 -2.476 32.995 6.240 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE LYS A 69 -2.925 31.805 7.077 1.00 0.00 C
|
| 579 |
+
ATOM 578 NZ LYS A 69 -1.763 31.021 7.593 1.00 0.00 N
|
| 580 |
+
ATOM 579 N ASP A 70 -4.011 37.938 4.924 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ASP A 70 -4.329 39.165 5.648 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ASP A 70 -5.679 39.728 5.209 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ASP A 70 -3.231 40.209 5.443 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ASP A 70 -6.467 40.184 6.040 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ASP A 70 -1.927 39.843 6.131 1.00 0.00 C
|
| 586 |
+
ATOM 585 OD1 ASP A 70 -1.963 39.212 7.209 1.00 0.00 O
|
| 587 |
+
ATOM 586 OD2 ASP A 70 -0.855 40.191 5.590 1.00 0.00 O
|
| 588 |
+
ATOM 587 N TYR A 71 -5.910 39.729 3.942 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA TYR A 71 -7.169 40.169 3.352 1.00 0.00 C
|
| 590 |
+
ATOM 589 C TYR A 71 -8.328 39.307 3.836 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB TYR A 71 -7.090 40.126 1.822 1.00 0.00 C
|
| 592 |
+
ATOM 591 O TYR A 71 -9.344 39.827 4.302 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG TYR A 71 -8.421 40.320 1.140 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 TYR A 71 -9.191 39.227 0.746 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD2 TYR A 71 -8.914 41.596 0.886 1.00 0.00 C
|
| 596 |
+
ATOM 595 CE1 TYR A 71 -10.418 39.402 0.115 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE2 TYR A 71 -10.140 41.782 0.257 1.00 0.00 C
|
| 598 |
+
ATOM 597 OH TYR A 71 -12.098 40.860 -0.749 1.00 0.00 O
|
| 599 |
+
ATOM 598 CZ TYR A 71 -10.884 40.681 -0.125 1.00 0.00 C
|
| 600 |
+
ATOM 599 N LEU A 72 -8.202 38.007 3.862 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA LEU A 72 -9.264 37.082 4.245 1.00 0.00 C
|
| 602 |
+
ATOM 601 C LEU A 72 -9.552 37.173 5.739 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB LEU A 72 -8.883 35.646 3.873 1.00 0.00 C
|
| 604 |
+
ATOM 603 O LEU A 72 -10.691 36.971 6.169 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG LEU A 72 -8.984 35.280 2.392 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 LEU A 72 -8.427 33.880 2.152 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD2 LEU A 72 -10.428 35.376 1.913 1.00 0.00 C
|
| 608 |
+
ATOM 607 N ARG A 73 -8.606 37.584 6.521 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA ARG A 73 -8.834 37.805 7.946 1.00 0.00 C
|
| 610 |
+
ATOM 609 C ARG A 73 -9.852 38.918 8.171 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB ARG A 73 -7.522 38.144 8.654 1.00 0.00 C
|
| 612 |
+
ATOM 611 O ARG A 73 -10.685 38.831 9.076 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG ARG A 73 -6.646 36.934 8.942 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD ARG A 73 -5.314 37.337 9.560 1.00 0.00 C
|
| 615 |
+
ATOM 614 NE ARG A 73 -4.408 36.197 9.674 1.00 0.00 N
|
| 616 |
+
ATOM 615 NH1 ARG A 73 -2.476 37.460 9.564 1.00 0.00 N
|
| 617 |
+
ATOM 616 NH2 ARG A 73 -2.351 35.182 9.782 1.00 0.00 N
|
| 618 |
+
ATOM 617 CZ ARG A 73 -3.080 36.282 9.673 1.00 0.00 C
|
| 619 |
+
ATOM 618 N ASP A 74 -9.769 39.945 7.352 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA ASP A 74 -10.731 41.035 7.492 1.00 0.00 C
|
| 621 |
+
ATOM 620 C ASP A 74 -12.109 40.620 6.982 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB ASP A 74 -10.245 42.279 6.745 1.00 0.00 C
|
| 623 |
+
ATOM 622 O ASP A 74 -13.131 41.031 7.535 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG ASP A 74 -9.207 43.070 7.521 1.00 0.00 C
|
| 625 |
+
ATOM 624 OD1 ASP A 74 -9.040 42.829 8.736 1.00 0.00 O
|
| 626 |
+
ATOM 625 OD2 ASP A 74 -8.552 43.943 6.911 1.00 0.00 O
|
| 627 |
+
ATOM 626 N ILE A 75 -12.170 39.773 5.958 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA ILE A 75 -13.435 39.196 5.513 1.00 0.00 C
|
| 629 |
+
ATOM 628 C ILE A 75 -14.033 38.343 6.629 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB ILE A 75 -13.252 38.352 4.232 1.00 0.00 C
|
| 631 |
+
ATOM 630 O ILE A 75 -15.226 38.447 6.927 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG1 ILE A 75 -12.683 39.215 3.100 1.00 0.00 C
|
| 633 |
+
ATOM 632 CG2 ILE A 75 -14.577 37.708 3.817 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD1 ILE A 75 -13.535 40.430 2.760 1.00 0.00 C
|
| 635 |
+
ATOM 634 N ASP A 76 -13.212 37.586 7.261 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ASP A 76 -13.652 36.780 8.395 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ASP A 76 -14.156 37.663 9.534 1.00 0.00 C
|
| 638 |
+
ATOM 637 CB ASP A 76 -12.515 35.883 8.890 1.00 0.00 C
|
| 639 |
+
ATOM 638 O ASP A 76 -15.125 37.316 10.213 1.00 0.00 O
|
| 640 |
+
ATOM 639 CG ASP A 76 -12.222 34.726 7.950 1.00 0.00 C
|
| 641 |
+
ATOM 640 OD1 ASP A 76 -13.109 34.342 7.159 1.00 0.00 O
|
| 642 |
+
ATOM 641 OD2 ASP A 76 -11.092 34.192 8.005 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 77 -13.498 38.716 9.758 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 77 -13.895 39.640 10.815 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 77 -15.284 40.208 10.546 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 77 -12.880 40.780 10.939 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 77 -16.104 40.314 11.462 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 77 -13.168 41.829 12.014 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 77 -13.252 41.170 13.387 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 77 -12.097 42.915 12.002 1.00 0.00 C
|
| 651 |
+
ATOM 650 N ILE A 78 -15.580 40.596 9.297 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ILE A 78 -16.914 41.062 8.933 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ILE A 78 -17.947 39.995 9.289 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ILE A 78 -17.001 41.410 7.430 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ILE A 78 -18.962 40.293 9.924 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 ILE A 78 -16.089 42.598 7.104 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 ILE A 78 -18.449 41.702 7.026 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD1 ILE A 78 -15.938 42.873 5.614 1.00 0.00 C
|
| 659 |
+
ATOM 658 N CYS A 79 -17.637 38.779 8.915 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA CYS A 79 -18.548 37.669 9.172 1.00 0.00 C
|
| 661 |
+
ATOM 660 C CYS A 79 -18.726 37.445 10.669 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB CYS A 79 -18.033 36.389 8.514 1.00 0.00 C
|
| 663 |
+
ATOM 662 O CYS A 79 -19.853 37.338 11.156 1.00 0.00 O
|
| 664 |
+
ATOM 663 SG CYS A 79 -19.122 34.966 8.739 1.00 0.00 S
|
| 665 |
+
ATOM 664 N SER A 80 -17.642 37.423 11.383 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 80 -17.699 37.167 12.819 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 80 -18.477 38.260 13.545 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 80 -16.289 37.062 13.401 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 80 -19.269 37.972 14.444 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 80 -16.337 36.886 14.806 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASN A 81 -18.239 39.502 13.266 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASN A 81 -19.001 40.608 13.835 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASN A 81 -20.500 40.436 13.601 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASN A 81 -18.524 41.942 13.257 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASN A 81 -21.301 40.627 14.518 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASN A 81 -17.171 42.361 13.797 1.00 0.00 C
|
| 677 |
+
ATOM 676 ND2 ASN A 81 -16.562 43.356 13.163 1.00 0.00 N
|
| 678 |
+
ATOM 677 OD1 ASN A 81 -16.677 41.795 14.775 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ALA A 82 -20.873 40.081 12.322 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ALA A 82 -22.276 39.889 11.962 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ALA A 82 -22.904 38.766 12.782 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ALA A 82 -22.406 39.591 10.470 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ALA A 82 -24.049 38.878 13.226 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LEU A 83 -22.191 37.724 12.981 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LEU A 83 -22.688 36.578 13.732 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LEU A 83 -22.792 36.905 15.219 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LEU A 83 -21.775 35.365 13.528 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LEU A 83 -23.713 36.446 15.897 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LEU A 83 -21.778 34.743 12.131 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD1 LEU A 83 -20.722 33.648 12.036 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD2 LEU A 83 -23.160 34.193 11.793 1.00 0.00 C
|
| 692 |
+
ATOM 691 N GLU A 84 -21.868 37.623 15.689 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 84 -21.853 38.002 17.099 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 84 -22.996 38.960 17.426 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 84 -20.512 38.637 17.472 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 84 -23.706 38.773 18.416 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 84 -20.393 39.008 18.943 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 84 -19.018 39.534 19.320 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 84 -18.829 39.960 20.483 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 84 -18.123 39.522 18.447 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 85 -23.207 39.973 16.621 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 85 -24.175 41.026 16.907 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 85 -25.599 40.540 16.661 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 85 -23.893 42.264 16.051 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 85 -26.539 40.997 17.316 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 85 -24.734 43.462 16.418 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 85 -25.830 43.833 15.642 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 85 -24.435 44.226 17.542 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 85 -26.608 44.936 15.976 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 85 -25.206 45.332 17.884 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 85 -27.055 46.772 17.433 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 85 -26.289 45.678 17.097 1.00 0.00 C
|
| 713 |
+
ATOM 712 N ASN A 86 -25.792 39.678 15.689 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA ASN A 86 -27.113 39.199 15.296 1.00 0.00 C
|
| 715 |
+
ATOM 714 C ASN A 86 -27.359 37.774 15.782 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB ASN A 86 -27.281 39.278 13.776 1.00 0.00 C
|
| 717 |
+
ATOM 716 O ASN A 86 -26.919 36.811 15.150 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG ASN A 86 -27.119 40.687 13.243 1.00 0.00 C
|
| 719 |
+
ATOM 718 ND2 ASN A 86 -25.924 41.005 12.760 1.00 0.00 N
|
| 720 |
+
ATOM 719 OD1 ASN A 86 -28.060 41.485 13.268 1.00 0.00 O
|
| 721 |
+
ATOM 720 N PRO A 87 -28.134 37.707 16.824 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 87 -28.441 36.366 17.325 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 87 -29.361 35.583 16.391 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 87 -29.129 36.637 18.665 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 87 -29.949 36.159 15.471 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 87 -29.791 37.967 18.492 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 87 -28.961 38.793 17.551 1.00 0.00 C
|
| 728 |
+
ATOM 727 N ASP A 88 -29.391 34.283 16.569 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA ASP A 88 -30.237 33.418 15.752 1.00 0.00 C
|
| 730 |
+
ATOM 729 C ASP A 88 -31.637 33.295 16.349 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB ASP A 88 -29.604 32.032 15.606 1.00 0.00 C
|
| 732 |
+
ATOM 731 O ASP A 88 -32.052 32.207 16.751 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG ASP A 88 -30.282 31.179 14.549 1.00 0.00 C
|
| 734 |
+
ATOM 733 OD1 ASP A 88 -31.075 31.718 13.746 1.00 0.00 O
|
| 735 |
+
ATOM 734 OD2 ASP A 88 -30.024 29.957 14.520 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ARG A 89 -32.317 34.411 16.383 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ARG A 89 -33.606 34.391 17.067 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ARG A 89 -34.720 34.885 16.151 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ARG A 89 -33.555 35.244 18.337 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ARG A 89 -35.796 34.285 16.095 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ARG A 89 -32.662 34.674 19.427 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD ARG A 89 -32.655 35.555 20.669 1.00 0.00 C
|
| 743 |
+
ATOM 742 NE ARG A 89 -31.807 34.999 21.720 1.00 0.00 N
|
| 744 |
+
ATOM 743 NH1 ARG A 89 -32.182 36.717 23.218 1.00 0.00 N
|
| 745 |
+
ATOM 744 NH2 ARG A 89 -30.811 34.970 23.789 1.00 0.00 N
|
| 746 |
+
ATOM 745 CZ ARG A 89 -31.602 35.563 22.906 1.00 0.00 C
|
| 747 |
+
ATOM 746 N ASP A 90 -34.538 35.973 15.483 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 90 -35.574 36.526 14.617 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 90 -35.177 36.418 13.146 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 90 -35.854 37.986 14.979 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 90 -34.003 36.217 12.828 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 90 -34.734 38.925 14.567 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 90 -34.402 38.987 13.363 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 90 -34.177 39.607 15.454 1.00 0.00 O
|
| 755 |
+
ATOM 754 N PRO A 91 -36.170 36.511 12.290 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PRO A 91 -35.912 36.310 10.862 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PRO A 91 -34.897 37.304 10.300 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PRO A 91 -37.288 36.516 10.223 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PRO A 91 -34.094 36.948 9.433 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PRO A 91 -38.264 36.127 11.286 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD PRO A 91 -37.696 36.516 12.621 1.00 0.00 C
|
| 762 |
+
ATOM 761 N GLY A 92 -34.927 38.518 10.665 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 92 -33.973 39.517 10.211 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 92 -32.539 39.183 10.577 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 92 -31.648 39.234 9.726 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ASP A 93 -32.340 38.829 11.843 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ASP A 93 -31.022 38.419 12.320 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ASP A 93 -30.523 37.189 11.566 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ASP A 93 -31.061 38.134 13.823 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ASP A 93 -29.370 37.145 11.133 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG ASP A 93 -31.175 39.394 14.663 1.00 0.00 C
|
| 772 |
+
ATOM 771 OD1 ASP A 93 -30.946 40.502 14.133 1.00 0.00 O
|
| 773 |
+
ATOM 772 OD2 ASP A 93 -31.496 39.277 15.866 1.00 0.00 O
|
| 774 |
+
ATOM 773 N ARG A 94 -31.385 36.305 11.366 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ARG A 94 -31.017 35.086 10.652 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ARG A 94 -30.598 35.396 9.219 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ARG A 94 -32.177 34.090 10.656 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ARG A 94 -29.648 34.804 8.703 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ARG A 94 -32.390 33.395 11.991 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD ARG A 94 -33.513 32.371 11.922 1.00 0.00 C
|
| 781 |
+
ATOM 780 NE ARG A 94 -34.035 32.051 13.248 1.00 0.00 N
|
| 782 |
+
ATOM 781 NH1 ARG A 94 -35.912 30.953 12.473 1.00 0.00 N
|
| 783 |
+
ATOM 782 NH2 ARG A 94 -35.544 31.150 14.727 1.00 0.00 N
|
| 784 |
+
ATOM 783 CZ ARG A 94 -35.163 31.385 13.479 1.00 0.00 C
|
| 785 |
+
ATOM 784 N LEU A 95 -31.285 36.305 8.548 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA LEU A 95 -30.950 36.678 7.177 1.00 0.00 C
|
| 787 |
+
ATOM 786 C LEU A 95 -29.562 37.305 7.109 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB LEU A 95 -31.991 37.650 6.617 1.00 0.00 C
|
| 789 |
+
ATOM 788 O LEU A 95 -28.768 36.971 6.226 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG LEU A 95 -31.763 38.135 5.184 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 LEU A 95 -31.715 36.951 4.225 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 LEU A 95 -32.854 39.119 4.774 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ILE A 96 -29.212 38.169 8.029 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 96 -27.905 38.815 8.068 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 96 -26.820 37.768 8.307 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 96 -27.846 39.906 9.160 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 96 -25.782 37.777 7.642 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 96 -28.784 41.066 8.808 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 96 -26.410 40.403 9.351 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 96 -28.923 42.108 9.909 1.00 0.00 C
|
| 801 |
+
ATOM 800 N ARG A 97 -27.061 36.857 9.226 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA ARG A 97 -26.119 35.777 9.500 1.00 0.00 C
|
| 803 |
+
ATOM 802 C ARG A 97 -25.868 34.939 8.251 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB ARG A 97 -26.636 34.887 10.632 1.00 0.00 C
|
| 805 |
+
ATOM 804 O ARG A 97 -24.719 34.649 7.911 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG ARG A 97 -26.682 35.577 11.986 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD ARG A 97 -27.397 34.728 13.028 1.00 0.00 C
|
| 808 |
+
ATOM 807 NE ARG A 97 -26.709 33.461 13.256 1.00 0.00 N
|
| 809 |
+
ATOM 808 NH1 ARG A 97 -25.106 34.348 14.664 1.00 0.00 N
|
| 810 |
+
ATOM 809 NH2 ARG A 97 -25.089 32.110 14.165 1.00 0.00 N
|
| 811 |
+
ATOM 810 CZ ARG A 97 -25.635 33.309 14.028 1.00 0.00 C
|
| 812 |
+
ATOM 811 N HIS A 98 -26.927 34.589 7.535 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA HIS A 98 -26.803 33.830 6.295 1.00 0.00 C
|
| 814 |
+
ATOM 813 C HIS A 98 -25.986 34.597 5.260 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB HIS A 98 -28.186 33.499 5.730 1.00 0.00 C
|
| 816 |
+
ATOM 815 O HIS A 98 -25.123 34.021 4.595 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG HIS A 98 -28.779 32.246 6.294 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 HIS A 98 -29.956 32.025 6.924 1.00 0.00 C
|
| 819 |
+
ATOM 818 ND1 HIS A 98 -28.135 31.029 6.239 1.00 0.00 N
|
| 820 |
+
ATOM 819 CE1 HIS A 98 -28.894 30.110 6.814 1.00 0.00 C
|
| 821 |
+
ATOM 820 NE2 HIS A 98 -30.004 30.689 7.238 1.00 0.00 N
|
| 822 |
+
ATOM 821 N ARG A 99 -26.220 35.849 5.129 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA ARG A 99 -25.493 36.681 4.176 1.00 0.00 C
|
| 824 |
+
ATOM 823 C ARG A 99 -24.019 36.784 4.553 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB ARG A 99 -26.113 38.078 4.101 1.00 0.00 C
|
| 826 |
+
ATOM 825 O ARG A 99 -23.149 36.795 3.679 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG ARG A 99 -27.464 38.116 3.405 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD ARG A 99 -28.114 39.489 3.509 1.00 0.00 C
|
| 829 |
+
ATOM 828 NE ARG A 99 -29.386 39.538 2.795 1.00 0.00 N
|
| 830 |
+
ATOM 829 NH1 ARG A 99 -30.098 41.503 3.777 1.00 0.00 N
|
| 831 |
+
ATOM 830 NH2 ARG A 99 -31.423 40.441 2.238 1.00 0.00 N
|
| 832 |
+
ATOM 831 CZ ARG A 99 -30.300 40.493 2.938 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 100 -23.726 36.846 5.814 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 100 -22.341 36.906 6.274 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 100 -21.588 35.629 5.914 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 100 -22.291 37.144 7.782 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 100 -20.478 35.685 5.380 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 101 -22.239 34.524 6.182 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 101 -21.632 33.249 5.817 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 101 -21.439 33.149 4.308 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 101 -22.492 32.085 6.309 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 101 -20.382 32.725 3.840 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 101 -22.595 31.965 8.108 1.00 0.00 S
|
| 844 |
+
ATOM 843 N ALA A 102 -22.365 33.564 3.536 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ALA A 102 -22.279 33.548 2.079 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ALA A 102 -21.168 34.469 1.583 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ALA A 102 -23.616 33.952 1.461 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ALA A 102 -20.468 34.147 0.620 1.00 0.00 O
|
| 849 |
+
ATOM 848 N LEU A 103 -21.022 35.648 2.171 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 103 -19.942 36.572 1.839 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 103 -18.584 35.895 1.990 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 103 -20.008 37.816 2.728 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 103 -17.766 35.923 1.067 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 103 -18.870 38.825 2.568 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 103 -18.951 39.504 1.204 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 103 -18.908 39.858 3.689 1.00 0.00 C
|
| 857 |
+
ATOM 856 N ARG A 104 -18.365 35.300 3.133 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ARG A 104 -17.120 34.592 3.409 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ARG A 104 -16.868 33.502 2.373 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ARG A 104 -17.145 33.985 4.814 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ARG A 104 -15.807 33.466 1.747 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ARG A 104 -15.855 33.285 5.206 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD ARG A 104 -16.002 32.521 6.515 1.00 0.00 C
|
| 864 |
+
ATOM 863 NE ARG A 104 -16.862 31.351 6.363 1.00 0.00 N
|
| 865 |
+
ATOM 864 NH1 ARG A 104 -17.172 31.026 8.629 1.00 0.00 N
|
| 866 |
+
ATOM 865 NH2 ARG A 104 -18.165 29.617 7.118 1.00 0.00 N
|
| 867 |
+
ATOM 866 CZ ARG A 104 -17.398 30.668 7.370 1.00 0.00 C
|
| 868 |
+
ATOM 867 N ASP A 105 -17.871 32.672 2.171 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASP A 105 -17.729 31.558 1.240 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASP A 105 -17.432 32.056 -0.172 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASP A 105 -18.993 30.695 1.238 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASP A 105 -16.609 31.473 -0.882 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASP A 105 -19.157 29.880 2.508 1.00 0.00 C
|
| 874 |
+
ATOM 873 OD1 ASP A 105 -18.174 29.727 3.266 1.00 0.00 O
|
| 875 |
+
ATOM 874 OD2 ASP A 105 -20.277 29.382 2.752 1.00 0.00 O
|
| 876 |
+
ATOM 875 N THR A 106 -18.049 33.048 -0.592 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA THR A 106 -17.856 33.602 -1.927 1.00 0.00 C
|
| 878 |
+
ATOM 877 C THR A 106 -16.447 34.168 -2.079 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB THR A 106 -18.890 34.701 -2.231 1.00 0.00 C
|
| 880 |
+
ATOM 879 O THR A 106 -15.772 33.908 -3.078 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG2 THR A 106 -18.712 35.248 -3.644 1.00 0.00 C
|
| 882 |
+
ATOM 881 OG1 THR A 106 -20.209 34.157 -2.104 1.00 0.00 O
|
| 883 |
+
ATOM 882 N ALA A 107 -15.998 34.909 -1.116 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA ALA A 107 -14.643 35.455 -1.148 1.00 0.00 C
|
| 885 |
+
ATOM 884 C ALA A 107 -13.606 34.339 -1.251 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB ALA A 107 -14.383 36.306 0.092 1.00 0.00 C
|
| 887 |
+
ATOM 886 O ALA A 107 -12.723 34.382 -2.111 1.00 0.00 O
|
| 888 |
+
ATOM 887 N TYR A 108 -13.743 33.323 -0.412 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA TYR A 108 -12.822 32.191 -0.413 1.00 0.00 C
|
| 890 |
+
ATOM 889 C TYR A 108 -12.865 31.454 -1.747 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB TYR A 108 -13.157 31.226 0.728 1.00 0.00 C
|
| 892 |
+
ATOM 891 O TYR A 108 -11.826 31.047 -2.271 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG TYR A 108 -12.505 31.588 2.040 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD1 TYR A 108 -11.474 30.813 2.566 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD2 TYR A 108 -12.920 32.705 2.758 1.00 0.00 C
|
| 896 |
+
ATOM 895 CE1 TYR A 108 -10.872 31.142 3.776 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE2 TYR A 108 -12.326 33.043 3.969 1.00 0.00 C
|
| 898 |
+
ATOM 897 OH TYR A 108 -10.712 32.588 5.667 1.00 0.00 O
|
| 899 |
+
ATOM 898 CZ TYR A 108 -11.304 32.258 4.469 1.00 0.00 C
|
| 900 |
+
ATOM 899 N ALA A 109 -14.026 31.286 -2.290 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA ALA A 109 -14.176 30.583 -3.561 1.00 0.00 C
|
| 902 |
+
ATOM 901 C ALA A 109 -13.498 31.348 -4.695 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB ALA A 109 -15.654 30.367 -3.878 1.00 0.00 C
|
| 904 |
+
ATOM 903 O ALA A 109 -12.778 30.761 -5.505 1.00 0.00 O
|
| 905 |
+
ATOM 904 N ILE A 110 -13.721 32.632 -4.772 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA ILE A 110 -13.119 33.460 -5.811 1.00 0.00 C
|
| 907 |
+
ATOM 906 C ILE A 110 -11.597 33.361 -5.734 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB ILE A 110 -13.567 34.934 -5.689 1.00 0.00 C
|
| 909 |
+
ATOM 908 O ILE A 110 -10.930 33.140 -6.747 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG1 ILE A 110 -15.060 35.067 -6.008 1.00 0.00 C
|
| 911 |
+
ATOM 910 CG2 ILE A 110 -12.728 35.831 -6.606 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 ILE A 110 -15.658 36.413 -5.622 1.00 0.00 C
|
| 913 |
+
ATOM 912 N ILE A 111 -11.089 33.526 -4.546 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ILE A 111 -9.644 33.504 -4.344 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ILE A 111 -9.087 32.141 -4.748 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ILE A 111 -9.273 33.821 -2.877 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ILE A 111 -8.100 32.061 -5.482 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG1 ILE A 111 -9.498 35.308 -2.579 1.00 0.00 C
|
| 919 |
+
ATOM 918 CG2 ILE A 111 -7.824 33.418 -2.588 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 ILE A 111 -9.306 35.682 -1.116 1.00 0.00 C
|
| 921 |
+
ATOM 920 N LYS A 112 -9.705 31.120 -4.285 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA LYS A 112 -9.261 29.764 -4.593 1.00 0.00 C
|
| 923 |
+
ATOM 922 C LYS A 112 -9.262 29.513 -6.099 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB LYS A 112 -10.147 28.734 -3.890 1.00 0.00 C
|
| 925 |
+
ATOM 924 O LYS A 112 -8.345 28.882 -6.629 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG LYS A 112 -9.717 27.292 -4.114 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD LYS A 112 -10.659 26.315 -3.421 1.00 0.00 C
|
| 928 |
+
ATOM 927 CE LYS A 112 -10.276 24.870 -3.708 1.00 0.00 C
|
| 929 |
+
ATOM 928 NZ LYS A 112 -11.230 23.908 -3.078 1.00 0.00 N
|
| 930 |
+
ATOM 929 N GLU A 113 -10.188 29.978 -6.782 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA GLU A 113 -10.367 29.724 -8.208 1.00 0.00 C
|
| 932 |
+
ATOM 931 C GLU A 113 -9.440 30.600 -9.046 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB GLU A 113 -11.824 29.958 -8.617 1.00 0.00 C
|
| 934 |
+
ATOM 933 O GLU A 113 -8.967 30.181 -10.104 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG GLU A 113 -12.764 28.831 -8.216 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD GLU A 113 -14.225 29.138 -8.500 1.00 0.00 C
|
| 937 |
+
ATOM 936 OE1 GLU A 113 -15.108 28.398 -8.010 1.00 0.00 O
|
| 938 |
+
ATOM 937 OE2 GLU A 113 -14.491 30.127 -9.218 1.00 0.00 O
|
| 939 |
+
ATOM 938 N GLU A 114 -9.196 31.765 -8.578 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA GLU A 114 -8.614 32.742 -9.494 1.00 0.00 C
|
| 941 |
+
ATOM 940 C GLU A 114 -7.173 33.067 -9.110 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB GLU A 114 -9.453 34.021 -9.521 1.00 0.00 C
|
| 943 |
+
ATOM 942 O GLU A 114 -6.417 33.610 -9.919 1.00 0.00 O
|
| 944 |
+
ATOM 943 CG GLU A 114 -10.825 33.844 -10.154 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD GLU A 114 -11.597 35.147 -10.288 1.00 0.00 C
|
| 946 |
+
ATOM 945 OE1 GLU A 114 -12.800 35.107 -10.634 1.00 0.00 O
|
| 947 |
+
ATOM 946 OE2 GLU A 114 -10.994 36.217 -10.048 1.00 0.00 O
|
| 948 |
+
ATOM 947 N LEU A 115 -6.784 32.821 -7.916 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA LEU A 115 -5.429 33.188 -7.520 1.00 0.00 C
|
| 950 |
+
ATOM 949 C LEU A 115 -4.450 32.059 -7.821 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB LEU A 115 -5.382 33.537 -6.031 1.00 0.00 C
|
| 952 |
+
ATOM 951 O LEU A 115 -4.671 30.915 -7.417 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG LEU A 115 -4.086 34.173 -5.523 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 LEU A 115 -3.922 35.575 -6.101 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 LEU A 115 -4.071 34.212 -3.999 1.00 0.00 C
|
| 956 |
+
ATOM 955 N ASP A 116 -3.370 32.373 -8.448 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA ASP A 116 -2.265 31.451 -8.691 1.00 0.00 C
|
| 958 |
+
ATOM 957 C ASP A 116 -1.532 31.118 -7.393 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB ASP A 116 -1.288 32.040 -9.710 1.00 0.00 C
|
| 960 |
+
ATOM 959 O ASP A 116 -1.084 32.018 -6.678 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG ASP A 116 -0.152 31.094 -10.058 1.00 0.00 C
|
| 962 |
+
ATOM 961 OD1 ASP A 116 0.951 31.230 -9.485 1.00 0.00 O
|
| 963 |
+
ATOM 962 OD2 ASP A 116 -0.361 30.207 -10.912 1.00 0.00 O
|
| 964 |
+
ATOM 963 N GLU A 117 -1.367 29.866 -7.154 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA GLU A 117 -0.761 29.426 -5.901 1.00 0.00 C
|
| 966 |
+
ATOM 965 C GLU A 117 0.699 29.859 -5.812 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB GLU A 117 -0.869 27.906 -5.756 1.00 0.00 C
|
| 968 |
+
ATOM 967 O GLU A 117 1.191 30.184 -4.729 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG GLU A 117 -2.279 27.413 -5.468 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD GLU A 117 -2.366 25.904 -5.303 1.00 0.00 C
|
| 971 |
+
ATOM 970 OE1 GLU A 117 -3.484 25.379 -5.100 1.00 0.00 O
|
| 972 |
+
ATOM 971 OE2 GLU A 117 -1.307 25.241 -5.378 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ASP A 118 1.393 29.778 -6.905 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 118 2.787 30.215 -6.919 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 118 2.901 31.698 -6.576 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 118 3.420 29.942 -8.285 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 118 3.841 32.112 -5.894 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 118 3.638 28.463 -8.553 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 118 3.665 27.666 -7.590 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 118 3.785 28.091 -9.737 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 119 2.010 32.451 -7.060 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 119 1.984 33.881 -6.775 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 119 1.760 34.133 -5.289 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 119 0.892 34.574 -7.596 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 119 2.428 34.978 -4.689 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 119 0.804 36.057 -7.358 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 119 -0.230 36.593 -6.599 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 119 1.754 36.917 -7.894 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 119 -0.315 37.966 -6.377 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 119 1.676 38.290 -7.676 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 119 0.640 38.811 -6.918 1.00 0.00 C
|
| 992 |
+
ATOM 991 N GLU A 120 0.785 33.447 -4.691 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA GLU A 120 0.527 33.583 -3.261 1.00 0.00 C
|
| 994 |
+
ATOM 993 C GLU A 120 1.768 33.235 -2.442 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB GLU A 120 -0.647 32.697 -2.838 1.00 0.00 C
|
| 996 |
+
ATOM 995 O GLU A 120 2.117 33.950 -1.500 1.00 0.00 O
|
| 997 |
+
ATOM 996 CG GLU A 120 -1.001 32.808 -1.362 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD GLU A 120 -2.202 31.963 -0.968 1.00 0.00 C
|
| 999 |
+
ATOM 998 OE1 GLU A 120 -2.699 32.108 0.172 1.00 0.00 O
|
| 1000 |
+
ATOM 999 OE2 GLU A 120 -2.651 31.149 -1.806 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N GLN A 121 2.414 32.176 -2.799 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA GLN A 121 3.630 31.765 -2.105 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C GLN A 121 4.713 32.835 -2.213 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB GLN A 121 4.146 30.438 -2.666 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O GLN A 121 5.436 33.093 -1.248 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG GLN A 121 5.244 29.801 -1.825 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD GLN A 121 4.729 28.685 -0.936 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 NE2 GLN A 121 5.487 28.360 0.107 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 OE1 GLN A 121 3.660 28.119 -1.184 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N LEU A 122 4.829 33.404 -3.352 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA LEU A 122 5.786 34.486 -3.556 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C LEU A 122 5.501 35.650 -2.614 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB LEU A 122 5.749 34.967 -5.009 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O LEU A 122 6.417 36.185 -1.986 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG LEU A 122 6.640 36.163 -5.349 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD1 LEU A 122 8.102 35.832 -5.069 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CD2 LEU A 122 6.449 36.576 -6.804 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N CYS A 123 4.234 36.095 -2.482 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA CYS A 123 3.843 37.161 -1.567 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C CYS A 123 4.245 36.827 -0.135 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB CYS A 123 2.336 37.404 -1.640 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O CYS A 123 4.786 37.676 0.576 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 SG CYS A 123 1.789 38.123 -3.204 1.00 0.00 S
|
| 1024 |
+
ATOM 1023 N GLU A 124 4.046 35.596 0.253 1.00 0.00 N
|
| 1025 |
+
ATOM 1024 CA GLU A 124 4.374 35.159 1.608 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 C GLU A 124 5.879 35.207 1.853 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CB GLU A 124 3.844 33.745 1.859 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 O GLU A 124 6.325 35.646 2.916 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 CG GLU A 124 2.329 33.667 1.968 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CD GLU A 124 1.812 32.246 2.138 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 OE1 GLU A 124 0.603 32.068 2.410 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 OE2 GLU A 124 2.623 31.304 1.998 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 N GLU A 125 6.573 34.771 0.887 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLU A 125 8.027 34.761 1.010 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLU A 125 8.581 36.178 1.128 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CB GLU A 125 8.663 34.046 -0.187 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 O GLU A 125 9.487 36.431 1.925 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 CG GLU A 125 8.467 32.538 -0.176 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CD GLU A 125 8.936 31.863 -1.455 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OE1 GLU A 125 8.789 30.626 -1.578 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OE2 GLU A 125 9.457 32.577 -2.341 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N ILE A 126 8.086 37.064 0.340 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA ILE A 126 8.527 38.453 0.387 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C ILE A 126 8.208 39.051 1.755 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB ILE A 126 7.870 39.293 -0.732 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O ILE A 126 9.044 39.734 2.352 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG1 ILE A 126 8.393 38.857 -2.105 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CG2 ILE A 126 8.115 40.786 -0.501 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD1 ILE A 126 7.606 39.428 -3.277 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N GLN A 127 7.008 38.773 2.225 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA GLN A 127 6.614 39.287 3.534 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C GLN A 127 7.543 38.772 4.629 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB GLN A 127 5.168 38.903 3.849 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O GLN A 127 7.953 39.531 5.510 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG GLN A 127 4.648 39.482 5.158 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD GLN A 127 3.221 39.067 5.457 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 NE2 GLN A 127 2.544 39.839 6.302 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 OE1 GLN A 127 2.729 38.062 4.936 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 N GLU A 128 7.905 37.522 4.556 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA GLU A 128 8.742 36.895 5.574 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C GLU A 128 10.169 37.434 5.523 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB GLU A 128 8.748 35.374 5.404 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O GLU A 128 10.874 37.438 6.535 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG GLU A 128 7.447 34.704 5.824 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD GLU A 128 7.399 33.223 5.484 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OE1 GLU A 128 6.369 32.568 5.764 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 OE2 GLU A 128 8.400 32.712 4.932 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 129 10.633 37.853 4.404 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 129 12.005 38.312 4.217 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 129 12.169 39.762 4.657 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 129 12.424 38.166 2.753 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 129 13.291 40.262 4.764 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 129 11.765 39.123 1.943 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N ARG A 130 11.219 40.495 4.880 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 130 11.278 41.897 5.284 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 130 11.518 42.025 6.784 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 130 9.989 42.624 4.895 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 130 12.212 42.940 7.231 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 130 9.886 42.945 3.412 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 130 8.658 43.788 3.101 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 130 8.637 44.217 1.705 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 130 7.287 46.054 2.075 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 130 8.036 45.583 -0.040 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 130 7.987 45.284 1.250 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OXT ARG A 130 10.830 41.056 6.930 1.00 0.00 O
|
| 1086 |
+
TER 1085 ARG A 130
|
| 1087 |
+
END
|
6s55/6s55_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1087 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N SER A 1 12.525 46.526 -3.680 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 12.948 46.400 -5.071 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 11.779 46.612 -6.025 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 13.577 45.028 -5.318 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 10.618 46.596 -5.609 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 12.586 44.076 -5.667 1.00 0.00 O
|
| 8 |
+
ATOM 7 N MET A 2 11.957 47.185 -7.257 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA MET A 2 10.933 47.376 -8.280 1.00 0.00 C
|
| 10 |
+
ATOM 9 C MET A 2 10.103 46.109 -8.462 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB MET A 2 11.570 47.781 -9.610 1.00 0.00 C
|
| 12 |
+
ATOM 11 O MET A 2 8.891 46.180 -8.672 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG MET A 2 10.640 48.566 -10.521 1.00 0.00 C
|
| 14 |
+
ATOM 13 SD MET A 2 11.472 49.128 -12.057 1.00 0.00 S
|
| 15 |
+
ATOM 14 CE MET A 2 12.718 50.244 -11.356 1.00 0.00 C
|
| 16 |
+
ATOM 15 N GLN A 3 10.694 44.956 -8.349 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLN A 3 9.986 43.688 -8.489 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLN A 3 9.010 43.471 -7.336 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB GLN A 3 10.977 42.525 -8.563 1.00 0.00 C
|
| 20 |
+
ATOM 19 O GLN A 3 7.901 42.975 -7.540 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG GLN A 3 10.342 41.202 -8.970 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLN A 3 11.364 40.174 -9.418 1.00 0.00 C
|
| 23 |
+
ATOM 22 NE2 GLN A 3 10.887 39.012 -9.851 1.00 0.00 N
|
| 24 |
+
ATOM 23 OE1 GLN A 3 12.574 40.422 -9.375 1.00 0.00 O
|
| 25 |
+
ATOM 24 N GLU A 4 9.391 43.833 -6.158 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA GLU A 4 8.505 43.734 -5.003 1.00 0.00 C
|
| 27 |
+
ATOM 26 C GLU A 4 7.283 44.635 -5.167 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB GLU A 4 9.253 44.093 -3.717 1.00 0.00 C
|
| 29 |
+
ATOM 28 O GLU A 4 6.156 44.216 -4.894 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG GLU A 4 10.294 43.062 -3.303 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD GLU A 4 11.080 43.467 -2.066 1.00 0.00 C
|
| 32 |
+
ATOM 31 OE1 GLU A 4 10.808 44.551 -1.502 1.00 0.00 O
|
| 33 |
+
ATOM 32 OE2 GLU A 4 11.974 42.693 -1.658 1.00 0.00 O
|
| 34 |
+
ATOM 33 N GLU A 5 7.521 45.821 -5.596 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA GLU A 5 6.419 46.757 -5.799 1.00 0.00 C
|
| 36 |
+
ATOM 35 C GLU A 5 5.458 46.253 -6.872 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB GLU A 5 6.952 48.141 -6.177 1.00 0.00 C
|
| 38 |
+
ATOM 37 O GLU A 5 4.240 46.381 -6.732 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG GLU A 5 5.886 49.227 -6.195 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD GLU A 5 5.152 49.369 -4.872 1.00 0.00 C
|
| 41 |
+
ATOM 40 OE1 GLU A 5 5.731 49.026 -3.816 1.00 0.00 O
|
| 42 |
+
ATOM 41 OE2 GLU A 5 3.988 49.826 -4.891 1.00 0.00 O
|
| 43 |
+
ATOM 42 N ASP A 6 6.034 45.656 -7.877 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 5.199 45.101 -8.937 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 4.334 43.956 -8.411 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 6.063 44.615 -10.102 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 3.167 43.831 -8.785 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 6.609 45.750 -10.949 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 6.115 46.893 -10.830 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 7.540 45.501 -11.745 1.00 0.00 O
|
| 51 |
+
ATOM 50 N THR A 7 4.888 43.165 -7.601 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA THR A 7 4.166 42.044 -7.010 1.00 0.00 C
|
| 53 |
+
ATOM 52 C THR A 7 3.010 42.541 -6.146 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB THR A 7 5.100 41.160 -6.162 1.00 0.00 C
|
| 55 |
+
ATOM 54 O THR A 7 1.883 42.055 -6.268 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG2 THR A 7 4.336 40.007 -5.523 1.00 0.00 C
|
| 57 |
+
ATOM 56 OG1 THR A 7 6.134 40.628 -7.001 1.00 0.00 O
|
| 58 |
+
ATOM 57 N PHE A 8 3.267 43.489 -5.299 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA PHE A 8 2.222 43.977 -4.406 1.00 0.00 C
|
| 60 |
+
ATOM 59 C PHE A 8 1.185 44.785 -5.177 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB PHE A 8 2.827 44.830 -3.287 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PHE A 8 0.010 44.810 -4.805 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG PHE A 8 3.604 44.037 -2.270 1.00 0.00 C
|
| 64 |
+
ATOM 63 CD1 PHE A 8 3.091 42.854 -1.751 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD2 PHE A 8 4.849 44.474 -1.836 1.00 0.00 C
|
| 66 |
+
ATOM 65 CE1 PHE A 8 3.808 42.117 -0.812 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE2 PHE A 8 5.571 43.743 -0.896 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ PHE A 8 5.048 42.566 -0.385 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ARG A 9 1.629 45.460 -6.215 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 0.657 46.116 -7.082 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -0.313 45.104 -7.682 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 1.365 46.887 -8.197 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -1.524 45.336 -7.709 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 0.423 47.647 -9.117 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 1.181 48.458 -10.158 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 1.907 47.596 -11.087 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 2.956 49.328 -12.198 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 3.343 47.159 -12.825 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 2.734 48.030 -12.034 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 10 0.185 44.017 -8.135 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 -0.657 42.961 -8.689 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 -1.603 42.397 -7.633 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 0.205 41.839 -9.276 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 -2.767 42.111 -7.925 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 0.871 42.201 -10.595 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 1.785 41.108 -11.125 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 1.791 39.993 -10.556 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 2.502 41.370 -12.116 1.00 0.00 O
|
| 89 |
+
ATOM 88 N LEU A 11 -1.083 42.206 -6.469 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA LEU A 11 -1.915 41.742 -5.364 1.00 0.00 C
|
| 91 |
+
ATOM 90 C LEU A 11 -3.049 42.724 -5.089 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB LEU A 11 -1.073 41.549 -4.101 1.00 0.00 C
|
| 93 |
+
ATOM 92 O LEU A 11 -4.203 42.320 -4.937 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG LEU A 11 -1.827 41.128 -2.840 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 LEU A 11 -2.508 39.780 -3.053 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 LEU A 11 -0.883 41.072 -1.644 1.00 0.00 C
|
| 97 |
+
ATOM 96 N ARG A 12 -2.816 43.991 -5.012 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 -3.837 44.991 -4.718 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 -4.907 45.018 -5.805 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 -3.206 46.377 -4.570 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 -6.099 45.116 -5.508 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 -2.424 46.562 -3.278 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 -2.076 48.024 -3.034 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 -1.217 48.557 -4.087 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 0.752 47.787 -3.156 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 0.791 48.957 -5.126 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 0.107 48.432 -4.120 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ILE A 13 -4.421 44.892 -7.031 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ILE A 13 -5.367 44.855 -8.141 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ILE A 13 -6.290 43.647 -7.993 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ILE A 13 -4.638 44.808 -9.503 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ILE A 13 -7.503 43.757 -8.185 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG1 ILE A 13 -3.964 46.154 -9.794 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG2 ILE A 13 -5.610 44.428 -10.624 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD1 ILE A 13 -3.023 46.129 -10.992 1.00 0.00 C
|
| 116 |
+
ATOM 115 N PHE A 14 -5.720 42.568 -7.626 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 14 -6.486 41.340 -7.441 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 14 -7.500 41.500 -6.315 1.00 0.00 C
|
| 119 |
+
ATOM 118 CB PHE A 14 -5.553 40.162 -7.147 1.00 0.00 C
|
| 120 |
+
ATOM 119 O PHE A 14 -8.680 41.190 -6.487 1.00 0.00 O
|
| 121 |
+
ATOM 120 CG PHE A 14 -6.275 38.880 -6.833 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 14 -6.873 38.138 -7.844 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 14 -6.356 38.416 -5.527 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 14 -7.543 36.950 -7.557 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 14 -7.022 37.230 -5.232 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 14 -7.617 36.500 -6.249 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 15 -7.094 41.982 -5.217 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 15 -7.962 42.128 -4.053 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 15 -9.049 43.163 -4.313 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 15 -7.144 42.527 -2.821 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 15 -10.190 42.994 -3.877 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 15 -6.122 41.504 -2.325 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 15 -5.391 42.037 -1.097 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 15 -6.802 40.176 -2.014 1.00 0.00 C
|
| 135 |
+
ATOM 134 N ARG A 16 -8.735 44.260 -5.030 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ARG A 16 -9.752 45.236 -5.407 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ARG A 16 -10.842 44.591 -6.256 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ARG A 16 -9.120 46.404 -6.168 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ARG A 16 -12.029 44.860 -6.060 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ARG A 16 -8.574 47.501 -5.268 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD ARG A 16 -7.996 48.656 -6.073 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE ARG A 16 -7.459 49.702 -5.207 1.00 0.00 N
|
| 143 |
+
ATOM 142 NH1 ARG A 16 -5.467 49.919 -6.357 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 16 -5.881 51.221 -4.515 1.00 0.00 N
|
| 145 |
+
ATOM 144 CZ ARG A 16 -6.270 50.279 -5.361 1.00 0.00 C
|
| 146 |
+
ATOM 145 N ASN A 17 -10.385 43.782 -7.149 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA ASN A 17 -11.349 43.114 -8.018 1.00 0.00 C
|
| 148 |
+
ATOM 147 C ASN A 17 -12.259 42.177 -7.230 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB ASN A 17 -10.629 42.346 -9.129 1.00 0.00 C
|
| 150 |
+
ATOM 149 O ASN A 17 -13.473 42.159 -7.443 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG ASN A 17 -10.082 43.257 -10.209 1.00 0.00 C
|
| 152 |
+
ATOM 151 ND2 ASN A 17 -9.054 42.793 -10.910 1.00 0.00 N
|
| 153 |
+
ATOM 152 OD1 ASN A 17 -10.577 44.368 -10.412 1.00 0.00 O
|
| 154 |
+
ATOM 153 N VAL A 18 -11.679 41.427 -6.316 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA VAL A 18 -12.470 40.533 -5.478 1.00 0.00 C
|
| 156 |
+
ATOM 155 C VAL A 18 -13.472 41.344 -4.659 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB VAL A 18 -11.573 39.693 -4.540 1.00 0.00 C
|
| 158 |
+
ATOM 157 O VAL A 18 -14.661 41.016 -4.621 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 VAL A 18 -12.423 38.859 -3.584 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 VAL A 18 -10.644 38.795 -5.356 1.00 0.00 C
|
| 161 |
+
ATOM 160 N THR A 19 -13.035 42.431 -4.075 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA THR A 19 -13.886 43.231 -3.201 1.00 0.00 C
|
| 163 |
+
ATOM 162 C THR A 19 -14.987 43.921 -4.001 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB THR A 19 -13.066 44.285 -2.435 1.00 0.00 C
|
| 165 |
+
ATOM 164 O THR A 19 -16.132 44.001 -3.550 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG2 THR A 19 -13.919 44.990 -1.385 1.00 0.00 C
|
| 167 |
+
ATOM 166 OG1 THR A 19 -11.961 43.644 -1.786 1.00 0.00 O
|
| 168 |
+
ATOM 167 N HIS A 20 -14.648 44.368 -5.177 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA HIS A 20 -15.649 44.981 -6.044 1.00 0.00 C
|
| 170 |
+
ATOM 169 C HIS A 20 -16.759 43.994 -6.388 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB HIS A 20 -14.999 45.507 -7.325 1.00 0.00 C
|
| 172 |
+
ATOM 171 O HIS A 20 -17.940 44.346 -6.360 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG HIS A 20 -15.942 46.253 -8.214 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 HIS A 20 -16.476 45.928 -9.415 1.00 0.00 C
|
| 175 |
+
ATOM 174 ND1 HIS A 20 -16.440 47.498 -7.893 1.00 0.00 N
|
| 176 |
+
ATOM 175 CE1 HIS A 20 -17.242 47.907 -8.861 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE2 HIS A 20 -17.281 46.974 -9.797 1.00 0.00 N
|
| 178 |
+
ATOM 177 N ARG A 21 -16.393 42.789 -6.684 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ARG A 21 -17.377 41.763 -7.016 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ARG A 21 -18.286 41.471 -5.827 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ARG A 21 -16.683 40.479 -7.473 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ARG A 21 -19.482 41.224 -5.999 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ARG A 21 -16.033 40.583 -8.844 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD ARG A 21 -15.232 39.335 -9.185 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE ARG A 21 -16.093 38.167 -9.339 1.00 0.00 N
|
| 186 |
+
ATOM 185 NH1 ARG A 21 -14.385 36.729 -9.934 1.00 0.00 N
|
| 187 |
+
ATOM 186 NH2 ARG A 21 -16.541 35.962 -9.802 1.00 0.00 N
|
| 188 |
+
ATOM 187 CZ ARG A 21 -15.671 36.955 -9.691 1.00 0.00 C
|
| 189 |
+
ATOM 188 N LEU A 22 -17.743 41.471 -4.635 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA LEU A 22 -18.555 41.299 -3.436 1.00 0.00 C
|
| 191 |
+
ATOM 190 C LEU A 22 -19.479 42.495 -3.229 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB LEU A 22 -17.662 41.110 -2.206 1.00 0.00 C
|
| 193 |
+
ATOM 192 O LEU A 22 -20.662 42.326 -2.927 1.00 0.00 O
|
| 194 |
+
ATOM 193 CG LEU A 22 -16.748 39.884 -2.214 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD1 LEU A 22 -15.782 39.937 -1.035 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD2 LEU A 22 -17.572 38.603 -2.181 1.00 0.00 C
|
| 197 |
+
ATOM 196 N ALA A 23 -18.973 43.711 -3.441 1.00 0.00 N
|
| 198 |
+
ATOM 197 CA ALA A 23 -19.694 44.939 -3.120 1.00 0.00 C
|
| 199 |
+
ATOM 198 C ALA A 23 -20.879 45.141 -4.060 1.00 0.00 C
|
| 200 |
+
ATOM 199 CB ALA A 23 -18.755 46.141 -3.188 1.00 0.00 C
|
| 201 |
+
ATOM 200 O ALA A 23 -21.870 45.778 -3.692 1.00 0.00 O
|
| 202 |
+
ATOM 201 N ILE A 24 -20.852 44.583 -5.251 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA ILE A 24 -21.937 44.824 -6.195 1.00 0.00 C
|
| 204 |
+
ATOM 203 C ILE A 24 -22.993 43.728 -6.059 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB ILE A 24 -21.418 44.888 -7.650 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ILE A 24 -24.081 43.832 -6.629 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG1 ILE A 24 -20.804 43.544 -8.057 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG2 ILE A 24 -20.403 46.025 -7.810 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD1 ILE A 24 -20.463 43.442 -9.538 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASP A 25 -22.662 42.679 -5.403 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASP A 25 -23.632 41.627 -5.116 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASP A 25 -24.683 42.107 -4.117 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASP A 25 -22.927 40.379 -4.578 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASP A 25 -24.356 42.448 -2.979 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASP A 25 -23.829 39.159 -4.542 1.00 0.00 C
|
| 216 |
+
ATOM 215 OD1 ASP A 25 -25.012 39.285 -4.160 1.00 0.00 O
|
| 217 |
+
ATOM 216 OD2 ASP A 25 -23.350 38.059 -4.896 1.00 0.00 O
|
| 218 |
+
ATOM 217 N LYS A 26 -25.931 42.112 -4.531 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA LYS A 26 -27.039 42.652 -3.749 1.00 0.00 C
|
| 220 |
+
ATOM 219 C LYS A 26 -27.181 41.919 -2.418 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB LYS A 26 -28.346 42.564 -4.538 1.00 0.00 C
|
| 222 |
+
ATOM 221 O LYS A 26 -27.614 42.504 -1.424 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG LYS A 26 -28.421 43.517 -5.722 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD LYS A 26 -29.783 43.461 -6.400 1.00 0.00 C
|
| 225 |
+
ATOM 224 CE LYS A 26 -29.861 44.419 -7.581 1.00 0.00 C
|
| 226 |
+
ATOM 225 NZ LYS A 26 -31.174 44.324 -8.285 1.00 0.00 N
|
| 227 |
+
ATOM 226 N ARG A 27 -26.796 40.718 -2.339 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA ARG A 27 -26.859 39.932 -1.111 1.00 0.00 C
|
| 229 |
+
ATOM 228 C ARG A 27 -25.991 40.551 -0.020 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB ARG A 27 -26.420 38.489 -1.373 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ARG A 27 -26.242 40.349 1.169 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG ARG A 27 -27.396 37.694 -2.225 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD ARG A 27 -26.861 36.306 -2.549 1.00 0.00 C
|
| 234 |
+
ATOM 233 NE ARG A 27 -25.710 36.367 -3.444 1.00 0.00 N
|
| 235 |
+
ATOM 234 NH1 ARG A 27 -25.131 34.146 -3.188 1.00 0.00 N
|
| 236 |
+
ATOM 235 NH2 ARG A 27 -23.893 35.507 -4.556 1.00 0.00 N
|
| 237 |
+
ATOM 236 CZ ARG A 27 -24.914 35.340 -3.728 1.00 0.00 C
|
| 238 |
+
ATOM 237 N PHE A 28 -24.978 41.281 -0.451 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA PHE A 28 -23.966 41.686 0.517 1.00 0.00 C
|
| 240 |
+
ATOM 239 C PHE A 28 -24.044 43.184 0.788 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB PHE A 28 -22.566 41.315 0.018 1.00 0.00 C
|
| 242 |
+
ATOM 241 O PHE A 28 -23.137 43.759 1.393 1.00 0.00 O
|
| 243 |
+
ATOM 242 CG PHE A 28 -22.413 39.860 -0.333 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD1 PHE A 28 -23.075 38.881 0.397 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 PHE A 28 -21.607 39.471 -1.395 1.00 0.00 C
|
| 246 |
+
ATOM 245 CE1 PHE A 28 -22.934 37.533 0.074 1.00 0.00 C
|
| 247 |
+
ATOM 246 CE2 PHE A 28 -21.462 38.126 -1.724 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ PHE A 28 -22.126 37.159 -0.988 1.00 0.00 C
|
| 249 |
+
ATOM 248 N ARG A 29 -25.087 43.853 0.364 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA ARG A 29 -25.259 45.299 0.450 1.00 0.00 C
|
| 251 |
+
ATOM 250 C ARG A 29 -25.118 45.782 1.890 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB ARG A 29 -26.622 45.712 -0.109 1.00 0.00 C
|
| 253 |
+
ATOM 252 O ARG A 29 -24.550 46.847 2.140 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG ARG A 29 -26.838 47.217 -0.158 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD ARG A 29 -28.169 47.576 -0.802 1.00 0.00 C
|
| 256 |
+
ATOM 255 NE ARG A 29 -28.391 49.019 -0.815 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH1 ARG A 29 -30.426 48.906 -1.903 1.00 0.00 N
|
| 258 |
+
ATOM 257 NH2 ARG A 29 -29.558 50.938 -1.294 1.00 0.00 N
|
| 259 |
+
ATOM 258 CZ ARG A 29 -29.457 49.618 -1.337 1.00 0.00 C
|
| 260 |
+
ATOM 259 N VAL A 30 -25.523 45.021 2.876 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA VAL A 30 -25.523 45.418 4.280 1.00 0.00 C
|
| 262 |
+
ATOM 261 C VAL A 30 -24.087 45.505 4.792 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB VAL A 30 -26.340 44.435 5.148 1.00 0.00 C
|
| 264 |
+
ATOM 263 O VAL A 30 -23.824 46.146 5.812 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG1 VAL A 30 -25.669 43.064 5.188 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG2 VAL A 30 -26.515 44.989 6.561 1.00 0.00 C
|
| 267 |
+
ATOM 266 N PHE A 31 -23.114 44.943 4.015 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA PHE A 31 -21.731 44.895 4.475 1.00 0.00 C
|
| 269 |
+
ATOM 268 C PHE A 31 -20.872 45.896 3.714 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB PHE A 31 -21.159 43.483 4.316 1.00 0.00 C
|
| 271 |
+
ATOM 270 O PHE A 31 -19.649 45.916 3.869 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG PHE A 31 -21.974 42.417 4.998 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD1 PHE A 31 -22.170 42.445 6.374 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD2 PHE A 31 -22.543 41.385 4.263 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE1 PHE A 31 -22.923 41.460 7.007 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE2 PHE A 31 -23.298 40.397 4.889 1.00 0.00 C
|
| 277 |
+
ATOM 276 CZ PHE A 31 -23.486 40.436 6.261 1.00 0.00 C
|
| 278 |
+
ATOM 277 N THR A 32 -21.480 46.703 2.871 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA THR A 32 -20.692 47.543 1.975 1.00 0.00 C
|
| 280 |
+
ATOM 279 C THR A 32 -20.222 48.806 2.692 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB THR A 32 -21.497 47.930 0.721 1.00 0.00 C
|
| 282 |
+
ATOM 281 O THR A 32 -19.212 49.402 2.313 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG2 THR A 32 -21.800 46.706 -0.137 1.00 0.00 C
|
| 284 |
+
ATOM 283 OG1 THR A 32 -22.731 48.537 1.121 1.00 0.00 O
|
| 285 |
+
ATOM 284 N LYS A 33 -20.928 49.268 3.778 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA LYS A 33 -20.611 50.476 4.535 1.00 0.00 C
|
| 287 |
+
ATOM 286 C LYS A 33 -20.569 50.189 6.034 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB LYS A 33 -21.629 51.578 4.240 1.00 0.00 C
|
| 289 |
+
ATOM 288 O LYS A 33 -21.172 49.222 6.504 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG LYS A 33 -21.653 52.026 2.787 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD LYS A 33 -22.673 53.134 2.561 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE LYS A 33 -22.707 53.576 1.104 1.00 0.00 C
|
| 293 |
+
ATOM 292 NZ LYS A 33 -23.670 54.696 0.886 1.00 0.00 N
|
| 294 |
+
ATOM 293 N PRO A 34 -19.783 50.970 6.718 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA PRO A 34 -19.799 50.805 8.174 1.00 0.00 C
|
| 296 |
+
ATOM 295 C PRO A 34 -21.193 50.977 8.771 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB PRO A 34 -18.854 51.906 8.664 1.00 0.00 C
|
| 298 |
+
ATOM 297 O PRO A 34 -22.004 51.743 8.245 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG PRO A 34 -18.053 52.286 7.462 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD PRO A 34 -18.889 52.051 6.236 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 35 -21.443 50.218 9.812 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 35 -22.680 50.417 10.560 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 35 -22.701 51.822 11.160 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 35 -22.846 49.360 11.674 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 35 -21.715 52.263 11.755 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 35 -24.094 49.645 12.508 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 35 -22.911 47.957 11.073 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 36 -23.776 52.549 10.913 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 36 -23.944 53.911 11.409 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 36 -24.307 53.914 12.892 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 36 -25.016 54.649 10.604 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 36 -25.393 53.471 13.272 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 36 -25.134 56.115 10.977 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 36 -24.538 56.537 11.991 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 36 -25.834 56.856 10.251 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PRO A 37 -23.468 54.425 13.665 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PRO A 37 -23.741 54.408 15.104 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PRO A 37 -24.962 55.242 15.483 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PRO A 37 -22.466 54.999 15.712 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PRO A 37 -25.582 54.999 16.522 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PRO A 37 -21.439 54.883 14.632 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD PRO A 37 -22.143 54.844 13.306 1.00 0.00 C
|
| 323 |
+
ATOM 322 N ASP A 38 -25.318 56.212 14.747 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA ASP A 38 -26.521 56.993 15.018 1.00 0.00 C
|
| 325 |
+
ATOM 324 C ASP A 38 -27.779 56.150 14.825 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB ASP A 38 -26.572 58.229 14.117 1.00 0.00 C
|
| 327 |
+
ATOM 326 O ASP A 38 -28.782 56.356 15.511 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG ASP A 38 -25.520 59.264 14.469 1.00 0.00 C
|
| 329 |
+
ATOM 328 OD1 ASP A 38 -25.040 59.278 15.624 1.00 0.00 O
|
| 330 |
+
ATOM 329 OD2 ASP A 38 -25.168 60.076 13.586 1.00 0.00 O
|
| 331 |
+
ATOM 330 N GLU A 39 -27.633 55.095 14.003 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLU A 39 -28.778 54.236 13.720 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLU A 39 -28.767 52.994 14.608 1.00 0.00 C
|
| 334 |
+
ATOM 333 CB GLU A 39 -28.794 53.827 12.245 1.00 0.00 C
|
| 335 |
+
ATOM 334 O GLU A 39 -29.826 52.478 14.975 1.00 0.00 O
|
| 336 |
+
ATOM 335 CG GLU A 39 -29.064 54.982 11.290 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD GLU A 39 -29.154 54.550 9.836 1.00 0.00 C
|
| 338 |
+
ATOM 337 OE1 GLU A 39 -29.108 53.328 9.562 1.00 0.00 O
|
| 339 |
+
ATOM 338 OE2 GLU A 39 -29.272 55.438 8.963 1.00 0.00 O
|
| 340 |
+
ATOM 339 N VAL A 40 -27.607 52.565 14.873 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA VAL A 40 -27.430 51.374 15.696 1.00 0.00 C
|
| 342 |
+
ATOM 341 C VAL A 40 -26.489 51.684 16.859 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB VAL A 40 -26.881 50.189 14.869 1.00 0.00 C
|
| 344 |
+
ATOM 343 O VAL A 40 -25.319 51.297 16.840 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG1 VAL A 40 -26.958 48.890 15.670 1.00 0.00 C
|
| 346 |
+
ATOM 345 CG2 VAL A 40 -27.647 50.057 13.555 1.00 0.00 C
|
| 347 |
+
ATOM 346 N PRO A 41 -26.920 52.340 17.901 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 41 -26.066 52.922 18.940 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 41 -25.328 51.865 19.758 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 41 -27.056 53.696 19.816 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 41 -24.231 52.123 20.259 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 41 -28.233 53.948 18.930 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 41 -28.307 52.848 17.909 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 42 -25.820 50.691 19.880 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 42 -25.157 49.712 20.735 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 42 -24.137 48.894 19.945 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 42 -26.184 48.783 21.385 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 42 -23.438 48.050 20.510 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 42 -27.028 48.031 20.372 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 42 -27.143 48.487 19.213 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 42 -27.587 46.973 20.734 1.00 0.00 O
|
| 362 |
+
ATOM 361 N TYR A 43 -24.070 49.066 18.635 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA TYR A 43 -23.191 48.258 17.798 1.00 0.00 C
|
| 364 |
+
ATOM 363 C TYR A 43 -21.748 48.341 18.285 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB TYR A 43 -23.276 48.709 16.337 1.00 0.00 C
|
| 366 |
+
ATOM 365 O TYR A 43 -21.074 47.318 18.423 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG TYR A 43 -22.515 47.820 15.383 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 TYR A 43 -22.998 46.561 15.038 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 TYR A 43 -21.311 48.239 14.825 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 TYR A 43 -22.299 45.738 14.160 1.00 0.00 C
|
| 371 |
+
ATOM 370 CE2 TYR A 43 -20.603 47.424 13.947 1.00 0.00 C
|
| 372 |
+
ATOM 371 OH TYR A 43 -20.408 45.367 12.752 1.00 0.00 O
|
| 373 |
+
ATOM 372 CZ TYR A 43 -21.105 46.179 13.621 1.00 0.00 C
|
| 374 |
+
ATOM 373 N VAL A 44 -21.292 49.536 18.572 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA VAL A 44 -19.887 49.727 18.916 1.00 0.00 C
|
| 376 |
+
ATOM 375 C VAL A 44 -19.622 49.196 20.322 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB VAL A 44 -19.476 51.213 18.821 1.00 0.00 C
|
| 378 |
+
ATOM 377 O VAL A 44 -18.471 48.949 20.694 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 VAL A 44 -19.558 51.706 17.377 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 VAL A 44 -20.357 52.068 19.731 1.00 0.00 C
|
| 381 |
+
ATOM 380 N THR A 45 -20.664 49.082 21.108 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA THR A 45 -20.530 48.501 22.439 1.00 0.00 C
|
| 383 |
+
ATOM 382 C THR A 45 -20.324 46.992 22.353 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB THR A 45 -21.765 48.805 23.308 1.00 0.00 C
|
| 385 |
+
ATOM 384 O THR A 45 -19.562 46.419 23.136 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG2 THR A 45 -21.581 48.282 24.728 1.00 0.00 C
|
| 387 |
+
ATOM 386 OG1 THR A 45 -21.973 50.221 23.354 1.00 0.00 O
|
| 388 |
+
ATOM 387 N VAL A 46 -20.937 46.406 21.387 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA VAL A 46 -20.904 44.955 21.237 1.00 0.00 C
|
| 390 |
+
ATOM 389 C VAL A 46 -19.725 44.554 20.354 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB VAL A 46 -22.224 44.416 20.641 1.00 0.00 C
|
| 392 |
+
ATOM 391 O VAL A 46 -18.995 43.612 20.673 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG1 VAL A 46 -22.122 42.916 20.368 1.00 0.00 C
|
| 394 |
+
ATOM 393 CG2 VAL A 46 -23.393 44.714 21.578 1.00 0.00 C
|
| 395 |
+
ATOM 394 N ILE A 47 -19.552 45.252 19.282 1.00 0.00 N
|
| 396 |
+
ATOM 395 CA ILE A 47 -18.520 44.901 18.313 1.00 0.00 C
|
| 397 |
+
ATOM 396 C ILE A 47 -17.284 45.769 18.539 1.00 0.00 C
|
| 398 |
+
ATOM 397 CB ILE A 47 -19.029 45.061 16.863 1.00 0.00 C
|
| 399 |
+
ATOM 398 O ILE A 47 -17.317 46.980 18.309 1.00 0.00 O
|
| 400 |
+
ATOM 399 CG1 ILE A 47 -20.290 44.217 16.644 1.00 0.00 C
|
| 401 |
+
ATOM 400 CG2 ILE A 47 -17.934 44.680 15.862 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD1 ILE A 47 -20.131 42.754 17.031 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LYS A 48 -16.175 45.170 18.931 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 48 -14.972 45.897 19.327 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 48 -14.130 46.272 18.110 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 48 -14.139 45.066 20.304 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 48 -13.444 47.296 18.115 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 48 -14.841 44.773 21.622 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 48 -15.274 46.054 22.321 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 48 -15.994 45.762 23.631 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 48 -16.680 46.975 24.168 1.00 0.00 N
|
| 412 |
+
ATOM 411 N GLN A 49 -14.274 45.525 17.100 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA GLN A 49 -13.526 45.779 15.874 1.00 0.00 C
|
| 414 |
+
ATOM 413 C GLN A 49 -14.443 45.749 14.654 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB GLN A 49 -12.400 44.757 15.710 1.00 0.00 C
|
| 416 |
+
ATOM 415 O GLN A 49 -14.522 44.736 13.956 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG GLN A 49 -11.139 45.102 16.491 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD GLN A 49 -10.067 44.034 16.375 1.00 0.00 C
|
| 419 |
+
ATOM 418 NE2 GLN A 49 -9.105 44.058 17.292 1.00 0.00 N
|
| 420 |
+
ATOM 419 OE1 GLN A 49 -10.103 43.195 15.470 1.00 0.00 O
|
| 421 |
+
ATOM 420 N PRO A 50 -15.059 46.861 14.346 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA PRO A 50 -15.949 46.919 13.184 1.00 0.00 C
|
| 423 |
+
ATOM 422 C PRO A 50 -15.202 46.757 11.861 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB PRO A 50 -16.576 48.310 13.290 1.00 0.00 C
|
| 425 |
+
ATOM 424 O PRO A 50 -14.041 47.160 11.750 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG PRO A 50 -16.432 48.686 14.729 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD PRO A 50 -15.188 48.039 15.268 1.00 0.00 C
|
| 428 |
+
ATOM 427 N MET A 51 -15.819 46.145 10.895 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA MET A 51 -15.248 45.936 9.567 1.00 0.00 C
|
| 430 |
+
ATOM 429 C MET A 51 -16.345 45.833 8.514 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB MET A 51 -14.381 44.676 9.547 1.00 0.00 C
|
| 432 |
+
ATOM 431 O MET A 51 -17.434 45.328 8.792 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG MET A 51 -13.592 44.496 8.260 1.00 0.00 C
|
| 434 |
+
ATOM 433 SD MET A 51 -12.505 45.928 7.896 1.00 0.00 S
|
| 435 |
+
ATOM 434 CE MET A 51 -11.209 45.670 9.141 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ASP A 52 -16.088 46.326 7.323 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ASP A 52 -16.985 46.326 6.172 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ASP A 52 -16.199 46.374 4.863 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ASP A 52 -17.954 47.508 6.246 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ASP A 52 -14.977 46.541 4.873 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ASP A 52 -17.258 48.854 6.140 1.00 0.00 C
|
| 442 |
+
ATOM 441 OD1 ASP A 52 -17.193 49.422 5.029 1.00 0.00 O
|
| 443 |
+
ATOM 442 OD2 ASP A 52 -16.767 49.349 7.178 1.00 0.00 O
|
| 444 |
+
ATOM 443 N LEU A 53 -16.870 46.305 3.747 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA LEU A 53 -16.175 46.197 2.468 1.00 0.00 C
|
| 446 |
+
ATOM 445 C LEU A 53 -15.516 47.519 2.093 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB LEU A 53 -17.147 45.767 1.366 1.00 0.00 C
|
| 448 |
+
ATOM 447 O LEU A 53 -14.457 47.533 1.462 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG LEU A 53 -17.664 44.330 1.440 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD1 LEU A 53 -18.688 44.077 0.338 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD2 LEU A 53 -16.508 43.340 1.340 1.00 0.00 C
|
| 452 |
+
ATOM 451 N SER A 54 -16.080 48.667 2.471 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA SER A 54 -15.431 49.943 2.189 1.00 0.00 C
|
| 454 |
+
ATOM 453 C SER A 54 -14.133 50.090 2.977 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB SER A 54 -16.369 51.106 2.516 1.00 0.00 C
|
| 456 |
+
ATOM 455 O SER A 54 -13.148 50.624 2.465 1.00 0.00 O
|
| 457 |
+
ATOM 456 OG SER A 54 -16.639 51.159 3.907 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 55 -14.177 49.635 4.224 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 55 -12.955 49.619 5.022 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 55 -11.906 48.699 4.405 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 55 -13.254 49.177 6.454 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 55 -10.716 49.023 4.398 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 55 -14.090 50.117 7.107 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 56 -12.367 47.556 3.883 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 56 -11.456 46.633 3.214 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 56 -10.809 47.323 2.014 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 56 -12.182 45.347 2.760 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 56 -9.594 47.237 1.821 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 56 -11.288 44.518 1.840 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 56 -12.614 44.524 3.973 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ILE A 57 -11.562 48.089 1.201 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ILE A 57 -11.034 48.803 0.043 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ILE A 57 -10.031 49.860 0.501 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ILE A 57 -12.166 49.460 -0.780 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ILE A 57 -8.969 50.019 -0.104 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG1 ILE A 57 -12.960 48.393 -1.543 1.00 0.00 C
|
| 477 |
+
ATOM 476 CG2 ILE A 57 -11.599 50.510 -1.738 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD1 ILE A 57 -12.180 47.729 -2.669 1.00 0.00 C
|
| 479 |
+
ATOM 478 N SER A 58 -10.393 50.563 1.542 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 58 -9.476 51.558 2.087 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 58 -8.154 50.923 2.503 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB SER A 58 -10.107 52.270 3.284 1.00 0.00 C
|
| 483 |
+
ATOM 482 O SER A 58 -7.083 51.459 2.212 1.00 0.00 O
|
| 484 |
+
ATOM 483 OG SER A 58 -11.176 53.104 2.867 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LYS A 59 -8.237 49.740 3.148 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LYS A 59 -7.024 49.048 3.577 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LYS A 59 -6.214 48.564 2.378 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LYS A 59 -7.373 47.867 4.485 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LYS A 59 -4.983 48.568 2.412 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LYS A 59 -7.803 48.272 5.888 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD LYS A 59 -8.137 47.055 6.742 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE LYS A 59 -6.879 46.314 7.176 1.00 0.00 C
|
| 493 |
+
ATOM 492 NZ LYS A 59 -7.192 45.199 8.119 1.00 0.00 N
|
| 494 |
+
ATOM 493 N ILE A 60 -6.852 48.188 1.313 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA ILE A 60 -6.164 47.825 0.079 1.00 0.00 C
|
| 496 |
+
ATOM 495 C ILE A 60 -5.411 49.035 -0.468 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB ILE A 60 -7.151 47.285 -0.980 1.00 0.00 C
|
| 498 |
+
ATOM 497 O ILE A 60 -4.224 48.943 -0.790 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG1 ILE A 60 -7.745 45.947 -0.524 1.00 0.00 C
|
| 500 |
+
ATOM 499 CG2 ILE A 60 -6.459 47.142 -2.339 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 ILE A 60 -8.924 45.476 -1.363 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ASP A 61 -6.062 50.166 -0.517 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 61 -5.501 51.385 -1.091 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 61 -4.341 51.907 -0.245 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 61 -6.579 52.462 -1.226 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 61 -3.422 52.540 -0.765 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 61 -7.609 52.139 -2.294 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 61 -7.345 51.270 -3.153 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 61 -8.693 52.761 -2.278 1.00 0.00 O
|
| 510 |
+
ATOM 509 N LEU A 62 -4.413 51.583 1.051 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 62 -3.382 52.058 1.968 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 62 -2.256 51.037 2.094 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 62 -3.982 52.346 3.346 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 62 -1.372 51.183 2.941 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 62 -4.919 53.552 3.438 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 62 -5.597 53.593 4.804 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 62 -4.155 54.845 3.175 1.00 0.00 C
|
| 518 |
+
ATOM 517 N HIS A 63 -2.338 49.977 1.323 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA HIS A 63 -1.285 48.970 1.254 1.00 0.00 C
|
| 520 |
+
ATOM 519 C HIS A 63 -1.149 48.226 2.578 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB HIS A 63 0.049 49.617 0.875 1.00 0.00 C
|
| 522 |
+
ATOM 521 O HIS A 63 -0.036 47.904 3.002 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG HIS A 63 0.003 50.379 -0.411 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 HIS A 63 -1.034 50.687 -1.225 1.00 0.00 C
|
| 525 |
+
ATOM 524 ND1 HIS A 63 1.128 50.918 -0.996 1.00 0.00 N
|
| 526 |
+
ATOM 525 CE1 HIS A 63 0.782 51.528 -2.118 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 HIS A 63 -0.524 51.403 -2.279 1.00 0.00 N
|
| 528 |
+
ATOM 527 N LYS A 64 -2.292 47.997 3.188 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 64 -2.263 47.335 4.489 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 64 -2.237 45.817 4.332 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 64 -3.470 47.754 5.331 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 64 -1.887 45.097 5.270 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 64 -3.470 49.224 5.722 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 64 -2.333 49.548 6.683 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 64 -2.374 51.003 7.129 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 64 -1.235 51.337 8.036 1.00 0.00 N
|
| 537 |
+
ATOM 536 N TYR A 65 -2.608 45.309 3.233 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA TYR A 65 -2.566 43.871 2.990 1.00 0.00 C
|
| 539 |
+
ATOM 538 C TYR A 65 -1.342 43.493 2.164 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB TYR A 65 -3.840 43.408 2.277 1.00 0.00 C
|
| 541 |
+
ATOM 540 O TYR A 65 -1.159 43.993 1.051 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG TYR A 65 -5.105 43.696 3.048 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD1 TYR A 65 -5.244 43.290 4.374 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD2 TYR A 65 -6.164 44.374 2.454 1.00 0.00 C
|
| 545 |
+
ATOM 544 CE1 TYR A 65 -6.409 43.551 5.088 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE2 TYR A 65 -7.334 44.641 3.158 1.00 0.00 C
|
| 547 |
+
ATOM 546 OH TYR A 65 -8.601 44.487 5.175 1.00 0.00 O
|
| 548 |
+
ATOM 547 CZ TYR A 65 -7.446 44.226 4.473 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LEU A 66 -0.551 42.557 2.718 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LEU A 66 0.628 42.074 2.009 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LEU A 66 0.433 40.633 1.546 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LEU A 66 1.869 42.171 2.901 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LEU A 66 1.206 40.129 0.729 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LEU A 66 2.252 43.572 3.379 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 LEU A 66 3.515 43.515 4.233 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 LEU A 66 2.446 44.508 2.191 1.00 0.00 C
|
| 557 |
+
ATOM 556 N THR A 67 -0.536 39.952 1.996 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA THR A 67 -0.904 38.596 1.605 1.00 0.00 C
|
| 559 |
+
ATOM 558 C THR A 67 -2.421 38.447 1.531 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB THR A 67 -0.332 37.555 2.587 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 67 -3.157 39.228 2.137 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG2 THR A 67 1.172 37.736 2.762 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 67 -0.972 37.706 3.859 1.00 0.00 O
|
| 564 |
+
ATOM 563 N VAL A 68 -2.812 37.468 0.802 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA VAL A 68 -4.236 37.163 0.722 1.00 0.00 C
|
| 566 |
+
ATOM 565 C VAL A 68 -4.747 36.717 2.090 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB VAL A 68 -4.524 36.074 -0.336 1.00 0.00 C
|
| 568 |
+
ATOM 567 O VAL A 68 -5.889 37.006 2.457 1.00 0.00 O
|
| 569 |
+
ATOM 568 CG1 VAL A 68 -5.968 35.584 -0.228 1.00 0.00 C
|
| 570 |
+
ATOM 569 CG2 VAL A 68 -4.240 36.604 -1.740 1.00 0.00 C
|
| 571 |
+
ATOM 570 N LYS A 69 -3.941 36.098 2.810 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA LYS A 69 -4.308 35.661 4.154 1.00 0.00 C
|
| 573 |
+
ATOM 572 C LYS A 69 -4.687 36.850 5.033 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB LYS A 69 -3.162 34.878 4.797 1.00 0.00 C
|
| 575 |
+
ATOM 574 O LYS A 69 -5.666 36.790 5.780 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG LYS A 69 -3.510 34.269 6.146 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD LYS A 69 -2.339 33.482 6.723 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE LYS A 69 -2.669 32.915 8.097 1.00 0.00 C
|
| 579 |
+
ATOM 578 NZ LYS A 69 -1.517 32.160 8.675 1.00 0.00 N
|
| 580 |
+
ATOM 579 N ASP A 70 -3.923 37.969 4.992 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ASP A 70 -4.263 39.181 5.732 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ASP A 70 -5.624 39.723 5.301 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ASP A 70 -3.185 40.248 5.537 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ASP A 70 -6.425 40.139 6.140 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ASP A 70 -1.838 39.842 6.106 1.00 0.00 C
|
| 586 |
+
ATOM 585 OD1 ASP A 70 -1.799 39.093 7.108 1.00 0.00 O
|
| 587 |
+
ATOM 586 OD2 ASP A 70 -0.805 40.276 5.552 1.00 0.00 O
|
| 588 |
+
ATOM 587 N TYR A 71 -5.850 39.723 4.070 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA TYR A 71 -7.113 40.174 3.497 1.00 0.00 C
|
| 590 |
+
ATOM 589 C TYR A 71 -8.276 39.331 4.006 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB TYR A 71 -7.060 40.121 1.967 1.00 0.00 C
|
| 592 |
+
ATOM 591 O TYR A 71 -9.292 39.869 4.453 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG TYR A 71 -8.411 40.245 1.308 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 TYR A 71 -8.994 41.492 1.097 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD2 TYR A 71 -9.109 39.114 0.895 1.00 0.00 C
|
| 596 |
+
ATOM 595 CE1 TYR A 71 -10.240 41.610 0.490 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE2 TYR A 71 -10.356 39.221 0.288 1.00 0.00 C
|
| 598 |
+
ATOM 597 OH TYR A 71 -12.147 40.583 -0.510 1.00 0.00 O
|
| 599 |
+
ATOM 598 CZ TYR A 71 -10.912 40.471 0.090 1.00 0.00 C
|
| 600 |
+
ATOM 599 N LEU A 72 -8.098 38.006 4.007 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA LEU A 72 -9.179 37.106 4.392 1.00 0.00 C
|
| 602 |
+
ATOM 601 C LEU A 72 -9.471 37.213 5.885 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB LEU A 72 -8.829 35.661 4.030 1.00 0.00 C
|
| 604 |
+
ATOM 603 O LEU A 72 -10.580 36.910 6.329 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG LEU A 72 -8.988 35.272 2.559 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 LEU A 72 -8.443 33.868 2.320 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD2 LEU A 72 -10.450 35.364 2.136 1.00 0.00 C
|
| 608 |
+
ATOM 607 N ARG A 73 -8.540 37.650 6.698 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA ARG A 73 -8.798 37.916 8.109 1.00 0.00 C
|
| 610 |
+
ATOM 609 C ARG A 73 -9.861 38.996 8.277 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB ARG A 73 -7.510 38.334 8.823 1.00 0.00 C
|
| 612 |
+
ATOM 611 O ARG A 73 -10.735 38.886 9.139 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG ARG A 73 -6.582 37.174 9.148 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD ARG A 73 -5.309 37.646 9.835 1.00 0.00 C
|
| 615 |
+
ATOM 614 NE ARG A 73 -4.370 36.547 10.046 1.00 0.00 N
|
| 616 |
+
ATOM 615 NH1 ARG A 73 -2.486 37.883 10.052 1.00 0.00 N
|
| 617 |
+
ATOM 616 NH2 ARG A 73 -2.291 35.617 10.335 1.00 0.00 N
|
| 618 |
+
ATOM 617 CZ ARG A 73 -3.051 36.685 10.144 1.00 0.00 C
|
| 619 |
+
ATOM 618 N ASP A 74 -9.782 40.036 7.419 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA ASP A 74 -10.761 41.114 7.519 1.00 0.00 C
|
| 621 |
+
ATOM 620 C ASP A 74 -12.116 40.677 6.965 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB ASP A 74 -10.267 42.359 6.780 1.00 0.00 C
|
| 623 |
+
ATOM 622 O ASP A 74 -13.161 41.101 7.463 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG ASP A 74 -9.274 43.175 7.588 1.00 0.00 C
|
| 625 |
+
ATOM 624 OD1 ASP A 74 -9.084 42.886 8.790 1.00 0.00 O
|
| 626 |
+
ATOM 625 OD2 ASP A 74 -8.678 44.115 7.021 1.00 0.00 O
|
| 627 |
+
ATOM 626 N ILE A 75 -12.103 39.792 5.943 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA ILE A 75 -13.357 39.225 5.458 1.00 0.00 C
|
| 629 |
+
ATOM 628 C ILE A 75 -13.995 38.374 6.555 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB ILE A 75 -13.140 38.382 4.183 1.00 0.00 C
|
| 631 |
+
ATOM 630 O ILE A 75 -15.201 38.467 6.798 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG1 ILE A 75 -12.627 39.265 3.040 1.00 0.00 C
|
| 633 |
+
ATOM 632 CG2 ILE A 75 -14.434 37.666 3.782 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD1 ILE A 75 -13.576 40.389 2.651 1.00 0.00 C
|
| 635 |
+
ATOM 634 N ASP A 76 -13.194 37.629 7.262 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ASP A 76 -13.685 36.820 8.373 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ASP A 76 -14.215 37.701 9.502 1.00 0.00 C
|
| 638 |
+
ATOM 637 CB ASP A 76 -12.580 35.900 8.897 1.00 0.00 C
|
| 639 |
+
ATOM 638 O ASP A 76 -15.187 37.345 10.170 1.00 0.00 O
|
| 640 |
+
ATOM 639 CG ASP A 76 -12.256 34.761 7.947 1.00 0.00 C
|
| 641 |
+
ATOM 640 OD1 ASP A 76 -13.066 34.475 7.038 1.00 0.00 O
|
| 642 |
+
ATOM 641 OD2 ASP A 76 -11.182 34.141 8.110 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 77 -13.564 38.805 9.692 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 77 -13.997 39.727 10.735 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 77 -15.382 40.287 10.426 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 77 -12.994 40.873 10.888 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 77 -16.215 40.427 11.326 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 77 -13.267 41.867 12.017 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 77 -13.385 41.137 13.351 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 77 -12.170 42.925 12.077 1.00 0.00 C
|
| 651 |
+
ATOM 650 N ILE A 78 -15.680 40.581 9.132 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ILE A 78 -17.019 41.012 8.748 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ILE A 78 -18.036 39.938 9.129 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ILE A 78 -17.103 41.317 7.236 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ILE A 78 -19.051 40.232 9.765 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 ILE A 78 -16.198 42.502 6.879 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 ILE A 78 -18.551 41.589 6.819 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD1 ILE A 78 -16.075 42.758 5.384 1.00 0.00 C
|
| 659 |
+
ATOM 658 N CYS A 79 -17.706 38.713 8.804 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA CYS A 79 -18.600 37.592 9.068 1.00 0.00 C
|
| 661 |
+
ATOM 660 C CYS A 79 -18.774 37.374 10.565 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB CYS A 79 -18.067 36.316 8.416 1.00 0.00 C
|
| 663 |
+
ATOM 662 O CYS A 79 -19.901 37.284 11.057 1.00 0.00 O
|
| 664 |
+
ATOM 663 SG CYS A 79 -19.120 34.872 8.675 1.00 0.00 S
|
| 665 |
+
ATOM 664 N SER A 80 -17.657 37.366 11.304 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 80 -17.731 37.103 12.737 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 80 -18.475 38.217 13.466 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 80 -16.329 36.945 13.327 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 80 -19.224 37.957 14.410 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 80 -15.579 38.138 13.169 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASN A 81 -18.319 39.490 13.076 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASN A 81 -19.066 40.601 13.655 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASN A 81 -20.568 40.442 13.432 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASN A 81 -18.582 41.932 13.078 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASN A 81 -21.363 40.666 14.347 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASN A 81 -17.190 42.302 13.552 1.00 0.00 C
|
| 677 |
+
ATOM 676 ND2 ASN A 81 -16.562 43.249 12.866 1.00 0.00 N
|
| 678 |
+
ATOM 677 OD1 ASN A 81 -16.684 41.740 14.526 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ALA A 82 -20.940 40.065 12.190 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ALA A 82 -22.354 39.873 11.875 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ALA A 82 -22.956 38.756 12.724 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ALA A 82 -22.531 39.563 10.392 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ALA A 82 -24.069 38.890 13.239 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LEU A 83 -22.204 37.676 12.926 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LEU A 83 -22.694 36.548 13.711 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LEU A 83 -22.805 36.920 15.186 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LEU A 83 -21.770 35.339 13.546 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LEU A 83 -23.733 36.486 15.872 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LEU A 83 -21.707 34.720 12.149 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD1 LEU A 83 -20.659 33.613 12.106 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD2 LEU A 83 -23.075 34.184 11.739 1.00 0.00 C
|
| 692 |
+
ATOM 691 N GLU A 84 -21.895 37.680 15.657 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 84 -21.911 38.091 17.057 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 84 -23.056 39.060 17.336 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 84 -20.575 38.729 17.447 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 84 -23.743 38.942 18.352 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 84 -20.490 39.133 18.911 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 84 -19.106 39.611 19.322 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 84 -18.179 39.580 18.481 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 84 -18.947 40.019 20.494 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 85 -23.312 40.035 16.482 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 85 -24.297 41.087 16.710 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 85 -25.706 40.589 16.411 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 85 -23.984 42.314 15.848 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 85 -26.679 41.077 16.989 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 85 -24.801 43.532 16.205 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 85 -24.541 44.253 17.369 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 85 -25.835 43.963 15.381 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 85 -25.293 45.373 17.703 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 85 -26.593 45.083 15.705 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 85 -27.062 46.891 17.192 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 85 -26.315 45.781 16.866 1.00 0.00 C
|
| 713 |
+
ATOM 712 N ASN A 86 -25.869 39.756 15.430 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA ASN A 86 -27.155 39.194 15.033 1.00 0.00 C
|
| 715 |
+
ATOM 714 C ASN A 86 -27.292 37.739 15.476 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB ASN A 86 -27.348 39.307 13.519 1.00 0.00 C
|
| 717 |
+
ATOM 716 O ASN A 86 -27.222 36.825 14.652 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG ASN A 86 -27.252 40.737 13.025 1.00 0.00 C
|
| 719 |
+
ATOM 718 ND2 ASN A 86 -26.094 41.101 12.484 1.00 0.00 N
|
| 720 |
+
ATOM 719 OD1 ASN A 86 -28.209 41.508 13.129 1.00 0.00 O
|
| 721 |
+
ATOM 720 N PRO A 87 -27.568 37.597 16.748 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 87 -27.807 36.219 17.185 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 87 -29.075 35.621 16.582 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 87 -27.931 36.347 18.705 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 87 -29.980 36.357 16.183 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 87 -28.454 37.728 18.930 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 87 -27.933 38.620 17.839 1.00 0.00 C
|
| 728 |
+
ATOM 727 N ASP A 88 -29.144 34.294 16.214 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA ASP A 88 -30.226 33.579 15.545 1.00 0.00 C
|
| 730 |
+
ATOM 729 C ASP A 88 -31.515 33.644 16.360 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB ASP A 88 -29.834 32.122 15.295 1.00 0.00 C
|
| 732 |
+
ATOM 731 O ASP A 88 -31.932 32.647 16.953 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG ASP A 88 -30.755 31.419 14.313 1.00 0.00 C
|
| 734 |
+
ATOM 733 OD1 ASP A 88 -31.708 32.053 13.811 1.00 0.00 O
|
| 735 |
+
ATOM 734 OD2 ASP A 88 -30.528 30.220 14.042 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ARG A 89 -32.100 34.916 16.543 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ARG A 89 -33.266 35.114 17.398 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ARG A 89 -34.524 35.337 16.565 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ARG A 89 -33.047 36.298 18.343 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ARG A 89 -35.625 34.973 16.984 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ARG A 89 -31.970 36.059 19.389 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD ARG A 89 -31.741 37.290 20.254 1.00 0.00 C
|
| 743 |
+
ATOM 742 NE ARG A 89 -30.694 37.065 21.246 1.00 0.00 N
|
| 744 |
+
ATOM 743 NH1 ARG A 89 -30.700 39.232 22.047 1.00 0.00 N
|
| 745 |
+
ATOM 744 NH2 ARG A 89 -29.270 37.679 22.940 1.00 0.00 N
|
| 746 |
+
ATOM 745 CZ ARG A 89 -30.224 37.993 22.075 1.00 0.00 C
|
| 747 |
+
ATOM 746 N ASP A 90 -34.398 35.933 15.433 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 90 -35.543 36.178 14.563 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 90 -35.149 36.059 13.092 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 90 -36.140 37.560 14.838 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 90 -33.970 35.907 12.770 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 90 -35.183 38.694 14.515 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 90 -34.551 38.671 13.437 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 90 -35.058 39.617 15.349 1.00 0.00 O
|
| 755 |
+
ATOM 754 N PRO A 91 -36.142 36.112 12.204 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PRO A 91 -35.859 35.887 10.785 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PRO A 91 -34.912 36.933 10.198 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PRO A 91 -37.241 35.975 10.131 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PRO A 91 -34.106 36.617 9.320 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PRO A 91 -38.192 35.515 11.189 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD PRO A 91 -37.685 35.981 12.522 1.00 0.00 C
|
| 762 |
+
ATOM 761 N GLY A 92 -34.953 38.136 10.599 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 92 -34.031 39.154 10.119 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 92 -32.593 38.895 10.526 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 92 -31.673 39.087 9.729 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ASP A 93 -32.404 38.572 11.770 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ASP A 93 -31.082 38.179 12.248 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ASP A 93 -30.530 37.010 11.435 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ASP A 93 -31.135 37.810 13.732 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ASP A 93 -29.361 37.016 11.044 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG ASP A 93 -31.320 39.016 14.636 1.00 0.00 C
|
| 772 |
+
ATOM 771 OD1 ASP A 93 -31.138 40.161 14.170 1.00 0.00 O
|
| 773 |
+
ATOM 772 OD2 ASP A 93 -31.648 38.818 15.826 1.00 0.00 O
|
| 774 |
+
ATOM 773 N ARG A 94 -31.437 36.065 11.186 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ARG A 94 -31.024 34.865 10.465 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ARG A 94 -30.577 35.206 9.047 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ARG A 94 -32.161 33.843 10.425 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ARG A 94 -29.603 34.641 8.545 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ARG A 94 -31.740 32.473 9.917 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD ARG A 94 -32.882 31.469 9.992 1.00 0.00 C
|
| 781 |
+
ATOM 780 NE ARG A 94 -33.214 31.130 11.373 1.00 0.00 N
|
| 782 |
+
ATOM 781 NH1 ARG A 94 -35.339 30.363 10.893 1.00 0.00 N
|
| 783 |
+
ATOM 782 NH2 ARG A 94 -34.569 30.343 13.052 1.00 0.00 N
|
| 784 |
+
ATOM 783 CZ ARG A 94 -34.373 30.613 11.770 1.00 0.00 C
|
| 785 |
+
ATOM 784 N LEU A 95 -31.276 36.069 8.493 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA LEU A 95 -30.951 36.493 7.135 1.00 0.00 C
|
| 787 |
+
ATOM 786 C LEU A 95 -29.578 37.154 7.086 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB LEU A 95 -32.015 37.458 6.607 1.00 0.00 C
|
| 789 |
+
ATOM 788 O LEU A 95 -28.768 36.846 6.208 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG LEU A 95 -31.805 37.987 5.188 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 LEU A 95 -31.770 36.834 4.191 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 LEU A 95 -32.898 38.985 4.821 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ILE A 96 -29.259 38.038 8.044 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 96 -27.969 38.720 8.060 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 96 -26.853 37.709 8.310 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 96 -27.933 39.834 9.131 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 96 -25.788 37.784 7.692 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 96 -28.887 40.973 8.749 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 96 -26.506 40.356 9.319 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 96 -28.498 41.704 7.472 1.00 0.00 C
|
| 801 |
+
ATOM 800 N ARG A 97 -27.050 36.723 9.180 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA ARG A 97 -26.071 35.670 9.428 1.00 0.00 C
|
| 803 |
+
ATOM 802 C ARG A 97 -25.791 34.873 8.159 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB ARG A 97 -26.555 34.735 10.538 1.00 0.00 C
|
| 805 |
+
ATOM 804 O ARG A 97 -24.633 34.650 7.801 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG ARG A 97 -26.639 35.394 11.906 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD ARG A 97 -27.261 34.468 12.941 1.00 0.00 C
|
| 808 |
+
ATOM 807 NE ARG A 97 -26.423 33.300 13.194 1.00 0.00 N
|
| 809 |
+
ATOM 808 NH1 ARG A 97 -24.964 34.395 14.610 1.00 0.00 N
|
| 810 |
+
ATOM 809 NH2 ARG A 97 -24.660 32.172 14.139 1.00 0.00 N
|
| 811 |
+
ATOM 810 CZ ARG A 97 -25.351 33.292 13.981 1.00 0.00 C
|
| 812 |
+
ATOM 811 N HIS A 98 -26.867 34.512 7.509 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA HIS A 98 -26.712 33.753 6.272 1.00 0.00 C
|
| 814 |
+
ATOM 813 C HIS A 98 -25.935 34.551 5.230 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB HIS A 98 -28.080 33.353 5.715 1.00 0.00 C
|
| 816 |
+
ATOM 815 O HIS A 98 -25.046 34.014 4.566 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG HIS A 98 -28.001 32.492 4.494 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 HIS A 98 -27.980 31.146 4.355 1.00 0.00 C
|
| 819 |
+
ATOM 818 ND1 HIS A 98 -27.930 33.012 3.220 1.00 0.00 N
|
| 820 |
+
ATOM 819 CE1 HIS A 98 -27.870 32.020 2.348 1.00 0.00 C
|
| 821 |
+
ATOM 820 NE2 HIS A 98 -27.898 30.877 3.012 1.00 0.00 N
|
| 822 |
+
ATOM 821 N ARG A 99 -26.208 35.790 5.066 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA ARG A 99 -25.533 36.634 4.085 1.00 0.00 C
|
| 824 |
+
ATOM 823 C ARG A 99 -24.066 36.832 4.451 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB ARG A 99 -26.232 37.990 3.969 1.00 0.00 C
|
| 826 |
+
ATOM 825 O ARG A 99 -23.205 36.902 3.571 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG ARG A 99 -27.546 37.942 3.207 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD ARG A 99 -28.254 39.290 3.216 1.00 0.00 C
|
| 829 |
+
ATOM 828 NE ARG A 99 -29.434 39.286 2.357 1.00 0.00 N
|
| 830 |
+
ATOM 829 NH1 ARG A 99 -30.145 41.396 2.972 1.00 0.00 N
|
| 831 |
+
ATOM 830 NH2 ARG A 99 -31.346 40.177 1.447 1.00 0.00 N
|
| 832 |
+
ATOM 831 CZ ARG A 99 -30.306 40.287 2.261 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 100 -23.790 36.961 5.760 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 100 -22.407 37.118 6.202 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 100 -21.583 35.877 5.875 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 100 -22.356 37.408 7.700 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 100 -20.460 35.983 5.373 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 101 -22.137 34.706 6.114 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 101 -21.454 33.460 5.783 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 101 -21.285 33.315 4.275 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 101 -22.223 32.262 6.337 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 101 -20.240 32.862 3.804 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 101 -22.179 32.139 8.138 1.00 0.00 S
|
| 844 |
+
ATOM 843 N ALA A 102 -22.307 33.716 3.501 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ALA A 102 -22.234 33.665 2.042 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ALA A 102 -21.159 34.610 1.513 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ALA A 102 -23.590 34.010 1.430 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ALA A 102 -20.465 34.291 0.546 1.00 0.00 O
|
| 849 |
+
ATOM 848 N LEU A 103 -21.072 35.802 2.132 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 103 -20.018 36.739 1.761 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 103 -18.642 36.101 1.921 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 103 -20.106 38.009 2.612 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 103 -17.835 36.112 0.988 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 103 -18.964 39.013 2.450 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 103 -19.019 39.662 1.072 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 103 -19.023 40.070 3.548 1.00 0.00 C
|
| 857 |
+
ATOM 856 N ARG A 104 -18.396 35.564 3.051 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ARG A 104 -17.125 34.906 3.339 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ARG A 104 -16.865 33.767 2.358 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ARG A 104 -17.107 34.377 4.774 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ARG A 104 -15.789 33.689 1.760 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ARG A 104 -15.826 33.647 5.145 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD ARG A 104 -16.022 32.740 6.352 1.00 0.00 C
|
| 864 |
+
ATOM 863 NE ARG A 104 -16.904 31.617 6.046 1.00 0.00 N
|
| 865 |
+
ATOM 864 NH1 ARG A 104 -17.157 30.947 8.242 1.00 0.00 N
|
| 866 |
+
ATOM 865 NH2 ARG A 104 -18.212 29.801 6.560 1.00 0.00 N
|
| 867 |
+
ATOM 866 CZ ARG A 104 -17.422 30.791 6.950 1.00 0.00 C
|
| 868 |
+
ATOM 867 N ASP A 105 -17.850 32.896 2.191 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASP A 105 -17.691 31.739 1.316 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASP A 105 -17.414 32.171 -0.122 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASP A 105 -18.936 30.852 1.367 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASP A 105 -16.585 31.570 -0.808 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASP A 105 -19.118 30.160 2.707 1.00 0.00 C
|
| 874 |
+
ATOM 873 OD1 ASP A 105 -18.175 30.165 3.527 1.00 0.00 O
|
| 875 |
+
ATOM 874 OD2 ASP A 105 -20.212 29.605 2.943 1.00 0.00 O
|
| 876 |
+
ATOM 875 N THR A 106 -18.095 33.219 -0.559 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA THR A 106 -17.902 33.730 -1.911 1.00 0.00 C
|
| 878 |
+
ATOM 877 C THR A 106 -16.488 34.279 -2.085 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB THR A 106 -18.926 34.829 -2.246 1.00 0.00 C
|
| 880 |
+
ATOM 879 O THR A 106 -15.830 34.004 -3.089 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG2 THR A 106 -18.700 35.384 -3.648 1.00 0.00 C
|
| 882 |
+
ATOM 881 OG1 THR A 106 -20.248 34.281 -2.168 1.00 0.00 O
|
| 883 |
+
ATOM 882 N ALA A 107 -16.028 35.039 -1.125 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA ALA A 107 -14.662 35.555 -1.193 1.00 0.00 C
|
| 885 |
+
ATOM 884 C ALA A 107 -13.651 34.417 -1.290 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB ALA A 107 -14.362 36.427 0.023 1.00 0.00 C
|
| 887 |
+
ATOM 886 O ALA A 107 -12.763 34.438 -2.146 1.00 0.00 O
|
| 888 |
+
ATOM 887 N TYR A 108 -13.778 33.422 -0.460 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA TYR A 108 -12.869 32.282 -0.457 1.00 0.00 C
|
| 890 |
+
ATOM 889 C TYR A 108 -12.927 31.535 -1.784 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB TYR A 108 -13.206 31.327 0.693 1.00 0.00 C
|
| 892 |
+
ATOM 891 O TYR A 108 -11.895 31.118 -2.315 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG TYR A 108 -12.521 31.678 1.992 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD1 TYR A 108 -11.333 31.055 2.366 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD2 TYR A 108 -13.062 32.631 2.849 1.00 0.00 C
|
| 896 |
+
ATOM 895 CE1 TYR A 108 -10.699 31.373 3.563 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE2 TYR A 108 -12.437 32.957 4.048 1.00 0.00 C
|
| 898 |
+
ATOM 897 OH TYR A 108 -10.635 32.642 5.582 1.00 0.00 O
|
| 899 |
+
ATOM 898 CZ TYR A 108 -11.258 32.324 4.395 1.00 0.00 C
|
| 900 |
+
ATOM 899 N ALA A 109 -14.101 31.360 -2.305 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA ALA A 109 -14.273 30.645 -3.567 1.00 0.00 C
|
| 902 |
+
ATOM 901 C ALA A 109 -13.588 31.385 -4.713 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB ALA A 109 -15.756 30.454 -3.873 1.00 0.00 C
|
| 904 |
+
ATOM 903 O ALA A 109 -12.901 30.772 -5.533 1.00 0.00 O
|
| 905 |
+
ATOM 904 N ILE A 110 -13.795 32.679 -4.753 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA ILE A 110 -13.187 33.475 -5.815 1.00 0.00 C
|
| 907 |
+
ATOM 906 C ILE A 110 -11.665 33.383 -5.721 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB ILE A 110 -13.639 34.951 -5.745 1.00 0.00 C
|
| 909 |
+
ATOM 908 O ILE A 110 -10.987 33.168 -6.728 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG1 ILE A 110 -15.139 35.064 -6.043 1.00 0.00 C
|
| 911 |
+
ATOM 910 CG2 ILE A 110 -12.821 35.812 -6.711 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 ILE A 110 -15.731 36.430 -5.728 1.00 0.00 C
|
| 913 |
+
ATOM 912 N ILE A 111 -11.159 33.528 -4.559 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ILE A 111 -9.715 33.523 -4.350 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ILE A 111 -9.147 32.152 -4.708 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ILE A 111 -9.352 33.890 -2.894 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ILE A 111 -8.139 32.054 -5.413 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG1 ILE A 111 -9.559 35.390 -2.655 1.00 0.00 C
|
| 919 |
+
ATOM 918 CG2 ILE A 111 -7.912 33.478 -2.576 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 ILE A 111 -9.566 35.787 -1.185 1.00 0.00 C
|
| 921 |
+
ATOM 920 N LYS A 112 -9.778 31.122 -4.278 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA LYS A 112 -9.342 29.763 -4.580 1.00 0.00 C
|
| 923 |
+
ATOM 922 C LYS A 112 -9.324 29.511 -6.085 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB LYS A 112 -10.249 28.742 -3.890 1.00 0.00 C
|
| 925 |
+
ATOM 924 O LYS A 112 -8.402 28.878 -6.603 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG LYS A 112 -9.817 27.297 -4.087 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD LYS A 112 -10.745 26.332 -3.361 1.00 0.00 C
|
| 928 |
+
ATOM 927 CE LYS A 112 -10.333 24.882 -3.585 1.00 0.00 C
|
| 929 |
+
ATOM 928 NZ LYS A 112 -11.236 23.933 -2.869 1.00 0.00 N
|
| 930 |
+
ATOM 929 N GLU A 113 -10.241 30.005 -6.792 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA GLU A 113 -10.392 29.776 -8.225 1.00 0.00 C
|
| 932 |
+
ATOM 931 C GLU A 113 -9.394 30.609 -9.025 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB GLU A 113 -11.820 30.094 -8.674 1.00 0.00 C
|
| 934 |
+
ATOM 933 O GLU A 113 -8.812 30.124 -9.999 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG GLU A 113 -12.079 29.814 -10.147 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD GLU A 113 -13.511 30.102 -10.569 1.00 0.00 C
|
| 937 |
+
ATOM 936 OE1 GLU A 113 -14.360 30.375 -9.691 1.00 0.00 O
|
| 938 |
+
ATOM 937 OE2 GLU A 113 -13.787 30.053 -11.790 1.00 0.00 O
|
| 939 |
+
ATOM 938 N GLU A 114 -9.093 31.758 -8.530 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA GLU A 114 -8.435 32.706 -9.423 1.00 0.00 C
|
| 941 |
+
ATOM 940 C GLU A 114 -6.994 32.963 -8.990 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB GLU A 114 -9.211 34.026 -9.473 1.00 0.00 C
|
| 943 |
+
ATOM 942 O GLU A 114 -6.167 33.398 -9.795 1.00 0.00 O
|
| 944 |
+
ATOM 943 CG GLU A 114 -10.583 33.907 -10.119 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD GLU A 114 -11.285 35.245 -10.287 1.00 0.00 C
|
| 946 |
+
ATOM 945 OE1 GLU A 114 -10.640 36.299 -10.084 1.00 0.00 O
|
| 947 |
+
ATOM 946 OE2 GLU A 114 -12.491 35.240 -10.623 1.00 0.00 O
|
| 948 |
+
ATOM 947 N LEU A 115 -6.689 32.731 -7.788 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA LEU A 115 -5.369 33.077 -7.270 1.00 0.00 C
|
| 950 |
+
ATOM 949 C LEU A 115 -4.351 31.994 -7.610 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB LEU A 115 -5.426 33.282 -5.754 1.00 0.00 C
|
| 952 |
+
ATOM 951 O LEU A 115 -4.586 30.812 -7.350 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG LEU A 115 -4.142 33.780 -5.088 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 LEU A 115 -3.866 35.226 -5.484 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 LEU A 115 -4.237 33.643 -3.572 1.00 0.00 C
|
| 956 |
+
ATOM 955 N ASP A 116 -3.250 32.460 -8.250 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA ASP A 116 -2.108 31.584 -8.491 1.00 0.00 C
|
| 958 |
+
ATOM 957 C ASP A 116 -1.359 31.288 -7.193 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB ASP A 116 -1.159 32.209 -9.516 1.00 0.00 C
|
| 960 |
+
ATOM 959 O ASP A 116 -0.891 32.206 -6.517 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG ASP A 116 -0.025 31.281 -9.917 1.00 0.00 C
|
| 962 |
+
ATOM 961 OD1 ASP A 116 0.379 30.423 -9.102 1.00 0.00 O
|
| 963 |
+
ATOM 962 OD2 ASP A 116 0.469 31.410 -11.058 1.00 0.00 O
|
| 964 |
+
ATOM 963 N GLU A 117 -1.252 29.973 -6.757 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA GLU A 117 -0.606 29.575 -5.511 1.00 0.00 C
|
| 966 |
+
ATOM 965 C GLU A 117 0.839 30.064 -5.457 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB GLU A 117 -0.652 28.055 -5.341 1.00 0.00 C
|
| 968 |
+
ATOM 967 O GLU A 117 1.328 30.457 -4.396 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG GLU A 117 -2.037 27.514 -5.015 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD GLU A 117 -2.068 26.004 -4.851 1.00 0.00 C
|
| 971 |
+
ATOM 970 OE1 GLU A 117 -1.010 25.353 -5.011 1.00 0.00 O
|
| 972 |
+
ATOM 971 OE2 GLU A 117 -3.160 25.464 -4.560 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ASP A 118 1.501 30.028 -6.589 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 118 2.876 30.516 -6.649 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 118 2.941 32.011 -6.348 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 118 3.488 30.228 -8.021 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 118 3.880 32.479 -5.700 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 118 3.766 28.753 -8.249 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 118 3.879 27.993 -7.262 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 118 3.876 28.345 -9.426 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 119 1.908 32.679 -6.794 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 119 1.846 34.117 -6.559 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 119 1.665 34.415 -5.076 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 119 0.705 34.745 -7.364 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 119 2.348 35.280 -4.523 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 119 0.537 36.222 -7.128 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 119 1.431 37.133 -7.677 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 119 -0.515 36.698 -6.357 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 119 1.278 38.501 -7.461 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 119 -0.675 38.064 -6.136 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 119 0.224 38.963 -6.688 1.00 0.00 C
|
| 992 |
+
ATOM 991 N GLU A 120 0.821 33.723 -4.410 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA GLU A 120 0.633 33.920 -2.976 1.00 0.00 C
|
| 994 |
+
ATOM 993 C GLU A 120 1.902 33.577 -2.200 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB GLU A 120 -0.538 33.075 -2.466 1.00 0.00 C
|
| 996 |
+
ATOM 995 O GLU A 120 2.272 34.284 -1.261 1.00 0.00 O
|
| 997 |
+
ATOM 996 CG GLU A 120 -0.791 33.212 -0.973 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD GLU A 120 -1.195 34.618 -0.558 1.00 0.00 C
|
| 999 |
+
ATOM 998 OE1 GLU A 120 -1.572 35.425 -1.437 1.00 0.00 O
|
| 1000 |
+
ATOM 999 OE2 GLU A 120 -1.130 34.916 0.655 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N GLN A 121 2.486 32.533 -2.587 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA GLN A 121 3.740 32.145 -1.948 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C GLN A 121 4.798 33.233 -2.106 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB GLN A 121 4.252 30.825 -2.526 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O GLN A 121 5.535 33.532 -1.165 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG GLN A 121 5.487 30.282 -1.819 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD GLN A 121 5.883 28.902 -2.308 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 NE2 GLN A 121 6.873 28.303 -1.655 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 OE1 GLN A 121 5.305 28.377 -3.266 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N LEU A 122 4.797 33.799 -3.232 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA LEU A 122 5.727 34.892 -3.491 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C LEU A 122 5.439 36.080 -2.578 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB LEU A 122 5.648 35.329 -4.956 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O LEU A 122 6.359 36.657 -1.995 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG LEU A 122 6.533 36.508 -5.362 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD1 LEU A 122 8.000 36.184 -5.101 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CD2 LEU A 122 6.310 36.866 -6.828 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N CYS A 123 4.250 36.446 -2.425 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA CYS A 123 3.861 37.533 -1.532 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C CYS A 123 4.273 37.231 -0.096 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB CYS A 123 2.353 37.770 -1.601 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O CYS A 123 4.790 38.105 0.603 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 SG CYS A 123 1.792 38.434 -3.183 1.00 0.00 S
|
| 1024 |
+
ATOM 1023 N GLU A 124 4.112 36.015 0.328 1.00 0.00 N
|
| 1025 |
+
ATOM 1024 CA GLU A 124 4.466 35.602 1.683 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 C GLU A 124 5.976 35.653 1.898 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CB GLU A 124 3.940 34.195 1.972 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 O GLU A 124 6.444 36.074 2.959 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 CG GLU A 124 2.426 34.118 2.098 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CD GLU A 124 1.909 32.697 2.262 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 OE1 GLU A 124 2.707 31.741 2.129 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 OE2 GLU A 124 0.696 32.538 2.524 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 N GLU A 125 6.693 35.323 0.905 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLU A 125 8.149 35.362 0.998 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLU A 125 8.657 36.796 1.121 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CB GLU A 125 8.783 34.684 -0.221 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 O GLU A 125 9.559 37.074 1.915 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 CG GLU A 125 8.649 33.168 -0.219 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CD GLU A 125 9.078 32.526 -1.529 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OE1 GLU A 125 9.528 33.255 -2.443 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OE2 GLU A 125 8.962 31.286 -1.643 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N ILE A 126 8.076 37.589 0.356 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA ILE A 126 8.482 38.991 0.395 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C ILE A 126 8.143 39.588 1.759 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB ILE A 126 7.808 39.807 -0.730 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O ILE A 126 8.961 40.289 2.358 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG1 ILE A 126 8.304 39.335 -2.103 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CG2 ILE A 126 8.063 41.304 -0.540 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD1 ILE A 126 7.503 39.888 -3.274 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N GLN A 127 6.969 39.247 2.262 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA GLN A 127 6.554 39.756 3.565 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C GLN A 127 7.487 39.268 4.669 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB GLN A 127 5.114 39.339 3.871 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O GLN A 127 7.865 40.036 5.555 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG GLN A 127 4.597 39.851 5.209 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD GLN A 127 3.177 39.404 5.500 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 NE2 GLN A 127 2.676 39.752 6.680 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 OE1 GLN A 127 2.535 38.750 4.671 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 N GLU A 128 7.885 38.084 4.617 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA GLU A 128 8.747 37.480 5.628 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C GLU A 128 10.140 38.104 5.611 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB GLU A 128 8.846 35.967 5.416 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O GLU A 128 10.792 38.211 6.652 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG GLU A 128 7.594 35.205 5.825 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD GLU A 128 7.644 33.729 5.465 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OE1 GLU A 128 8.696 33.261 4.973 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 OE2 GLU A 128 6.625 33.036 5.676 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 129 10.493 38.423 4.439 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 129 11.819 39.017 4.303 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 129 11.844 40.442 4.843 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 129 12.262 39.010 2.839 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 129 12.914 40.992 5.110 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 129 11.486 39.915 2.074 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N ARG A 130 10.723 40.910 5.106 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 130 10.619 42.246 5.685 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 130 10.682 42.189 7.208 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 130 9.324 42.927 5.240 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 130 11.269 43.066 7.844 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 130 9.307 43.317 3.770 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 130 7.991 43.975 3.375 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 130 8.019 44.449 1.996 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 130 5.952 45.477 2.090 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 130 7.177 45.532 0.153 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 130 7.049 45.152 1.416 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OXT ARG A 130 10.038 41.184 7.153 1.00 0.00 O
|
| 1086 |
+
TER 1085 ARG A 130
|
| 1087 |
+
END
|
6s55/6s55_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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6s55/6s55_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,74 @@
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
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|
|
|
|
|
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|
|
|
|
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|
|
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|
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|
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|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6s55_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -4.346 -0.060 -2.060 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -3.160 0.281 -1.181 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -4.993 0.704 0.313 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 0.100 0.057 0.888 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 1.408 0.462 0.620 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -6.975 -0.707 0.340 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -5.471 -0.694 0.038 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -5.183 -1.120 -1.372 1.00 0.00 C
|
| 10 |
+
HETATM 9 N1 UNL 1 -3.587 0.879 0.049 1.00 0.00 N
|
| 11 |
+
HETATM 10 S1 UNL 1 -2.583 0.393 1.339 1.00 0.00 S
|
| 12 |
+
HETATM 11 O1 UNL 1 -2.558 -1.121 1.444 1.00 0.00 O
|
| 13 |
+
HETATM 12 O2 UNL 1 -3.046 1.017 2.625 1.00 0.00 O
|
| 14 |
+
HETATM 13 C9 UNL 1 -0.956 0.939 1.004 1.00 0.00 C
|
| 15 |
+
HETATM 14 N2 UNL 1 2.409 -0.524 0.523 1.00 0.00 N
|
| 16 |
+
HETATM 15 C10 UNL 1 3.769 -0.352 0.266 1.00 0.00 C
|
| 17 |
+
HETATM 16 O3 UNL 1 4.228 0.792 0.090 1.00 0.00 O
|
| 18 |
+
HETATM 17 C11 UNL 1 4.738 -1.504 0.187 1.00 0.00 C
|
| 19 |
+
HETATM 18 N3 UNL 1 6.067 -1.047 -0.088 1.00 0.00 N
|
| 20 |
+
HETATM 19 C12 UNL 1 7.063 -0.681 0.854 1.00 0.00 C
|
| 21 |
+
HETATM 20 O4 UNL 1 6.994 -0.806 2.101 1.00 0.00 O
|
| 22 |
+
HETATM 21 C13 UNL 1 8.205 -0.122 0.107 1.00 0.00 C
|
| 23 |
+
HETATM 22 N4 UNL 1 7.928 -0.422 -1.285 1.00 0.00 N
|
| 24 |
+
HETATM 23 C14 UNL 1 6.604 -0.886 -1.413 1.00 0.00 C
|
| 25 |
+
HETATM 24 O5 UNL 1 5.967 -1.129 -2.479 1.00 0.00 O
|
| 26 |
+
HETATM 25 C15 UNL 1 1.593 1.808 0.477 1.00 0.00 C
|
| 27 |
+
HETATM 26 C16 UNL 1 0.533 2.732 0.590 1.00 0.00 C
|
| 28 |
+
HETATM 27 C17 UNL 1 -0.743 2.292 0.854 1.00 0.00 C
|
| 29 |
+
HETATM 28 BR1 UNL 1 -2.222 3.478 1.021 1.00 0.00 BR
|
| 30 |
+
HETATM 29 H1 UNL 1 -4.908 0.867 -2.238 1.00 0.00 H
|
| 31 |
+
HETATM 30 H2 UNL 1 -3.982 -0.512 -3.008 1.00 0.00 H
|
| 32 |
+
HETATM 31 H3 UNL 1 -2.506 0.971 -1.774 1.00 0.00 H
|
| 33 |
+
HETATM 32 H4 UNL 1 -2.542 -0.634 -0.975 1.00 0.00 H
|
| 34 |
+
HETATM 33 H5 UNL 1 -5.552 1.381 -0.368 1.00 0.00 H
|
| 35 |
+
HETATM 34 H6 UNL 1 -5.171 0.917 1.384 1.00 0.00 H
|
| 36 |
+
HETATM 35 H7 UNL 1 -0.110 -1.009 1.013 1.00 0.00 H
|
| 37 |
+
HETATM 36 H8 UNL 1 -7.522 -1.381 -0.320 1.00 0.00 H
|
| 38 |
+
HETATM 37 H9 UNL 1 -7.399 0.314 0.191 1.00 0.00 H
|
| 39 |
+
HETATM 38 H10 UNL 1 -7.067 -0.974 1.413 1.00 0.00 H
|
| 40 |
+
HETATM 39 H11 UNL 1 -4.934 -1.367 0.741 1.00 0.00 H
|
| 41 |
+
HETATM 40 H12 UNL 1 -4.578 -2.057 -1.380 1.00 0.00 H
|
| 42 |
+
HETATM 41 H13 UNL 1 -6.096 -1.331 -1.958 1.00 0.00 H
|
| 43 |
+
HETATM 42 H14 UNL 1 2.113 -1.544 0.659 1.00 0.00 H
|
| 44 |
+
HETATM 43 H15 UNL 1 4.418 -2.260 -0.532 1.00 0.00 H
|
| 45 |
+
HETATM 44 H16 UNL 1 4.703 -1.969 1.216 1.00 0.00 H
|
| 46 |
+
HETATM 45 H17 UNL 1 8.345 0.969 0.284 1.00 0.00 H
|
| 47 |
+
HETATM 46 H18 UNL 1 9.115 -0.694 0.452 1.00 0.00 H
|
| 48 |
+
HETATM 47 H19 UNL 1 8.585 -0.319 -2.080 1.00 0.00 H
|
| 49 |
+
HETATM 48 H20 UNL 1 2.576 2.186 0.270 1.00 0.00 H
|
| 50 |
+
HETATM 49 H21 UNL 1 0.731 3.787 0.468 1.00 0.00 H
|
| 51 |
+
CONECT 1 2 8 29 30
|
| 52 |
+
CONECT 2 9 31 32
|
| 53 |
+
CONECT 3 7 9 33 34
|
| 54 |
+
CONECT 4 5 5 13 35
|
| 55 |
+
CONECT 5 14 25
|
| 56 |
+
CONECT 6 7 36 37 38
|
| 57 |
+
CONECT 7 8 39
|
| 58 |
+
CONECT 8 40 41
|
| 59 |
+
CONECT 9 10
|
| 60 |
+
CONECT 10 11 11 12 12
|
| 61 |
+
CONECT 10 13
|
| 62 |
+
CONECT 13 27 27
|
| 63 |
+
CONECT 14 15 42
|
| 64 |
+
CONECT 15 16 16 17
|
| 65 |
+
CONECT 17 18 43 44
|
| 66 |
+
CONECT 18 19 23
|
| 67 |
+
CONECT 19 20 20 21
|
| 68 |
+
CONECT 21 22 45 46
|
| 69 |
+
CONECT 22 23 47
|
| 70 |
+
CONECT 23 24 24
|
| 71 |
+
CONECT 25 26 26 48
|
| 72 |
+
CONECT 26 27 49
|
| 73 |
+
CONECT 27 28
|
| 74 |
+
END
|
6s56/6s56_ligand.mol2
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
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|
|
|
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|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:49 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6s56_ligand
|
| 7 |
+
56 59 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C13 -23.3810 44.7190 9.7960 C.ar 1 KVZ 0.1089
|
| 14 |
+
2 C21 -25.1530 49.8170 7.1980 C.3 1 KVZ 0.1526
|
| 15 |
+
3 C01 -26.7280 44.1550 9.5690 C.3 1 KVZ 0.0179
|
| 16 |
+
4 N05 -25.8980 44.2130 10.7810 N.am 1 KVZ -0.2404
|
| 17 |
+
5 C06 -26.2640 45.2280 11.7800 C.3 1 KVZ 0.0179
|
| 18 |
+
6 S10 -24.3930 43.6000 10.7550 S.o2 1 KVZ 0.0672
|
| 19 |
+
7 O11 -24.4550 42.3700 10.0300 O.2 1 KVZ -0.1503
|
| 20 |
+
8 O12 -23.9250 43.5970 12.1100 O.2 1 KVZ -0.1503
|
| 21 |
+
9 C14 -23.9840 45.8800 9.3090 C.ar 1 KVZ -0.0140
|
| 22 |
+
10 C16 -23.2520 46.8020 8.5610 C.ar 1 KVZ 0.0686
|
| 23 |
+
11 N17 -23.7630 47.9950 7.9820 N.am 1 KVZ -0.2315
|
| 24 |
+
12 C19 -25.0060 48.5450 8.0370 C.2 1 KVZ 0.2312
|
| 25 |
+
13 O20 -25.9410 48.0690 8.6720 O.2 1 KVZ -0.3821
|
| 26 |
+
14 N24 -26.1950 50.8340 7.3570 N.am 1 KVZ -0.1582
|
| 27 |
+
15 C25 -26.4090 51.5820 8.5060 C.2 1 KVZ 0.2830
|
| 28 |
+
16 O26 -25.8300 51.4450 9.5690 O.2 1 KVZ -0.3917
|
| 29 |
+
17 N27 -27.4060 52.4620 8.2340 N.am 1 KVZ -0.2893
|
| 30 |
+
18 C29 -27.8860 52.4180 6.8510 C.3 1 KVZ 0.1257
|
| 31 |
+
19 C30 -27.5180 53.7100 6.0880 C.3 1 KVZ -0.0425
|
| 32 |
+
20 C33 -28.6030 54.7730 6.1020 C.3 1 KVZ -0.0443
|
| 33 |
+
21 C36 -29.8300 54.2210 5.4190 C.3 1 KVZ -0.0043
|
| 34 |
+
22 C39 -30.2830 52.9550 6.0890 C.ar 1 KVZ -0.0143
|
| 35 |
+
23 C40 -31.6340 52.6160 6.0520 C.ar 1 KVZ -0.0291
|
| 36 |
+
24 C42 -32.0960 51.4640 6.6590 C.ar 1 KVZ -0.0403
|
| 37 |
+
25 C44 -31.2190 50.6350 7.3150 C.ar 1 KVZ -0.0392
|
| 38 |
+
26 C46 -29.8700 50.9510 7.3680 C.ar 1 KVZ -0.0436
|
| 39 |
+
27 C48 -29.3810 52.1020 6.7510 C.ar 1 KVZ -0.0145
|
| 40 |
+
28 C49 -27.0180 51.2450 6.3300 C.2 1 KVZ 0.2170
|
| 41 |
+
29 O50 -27.0100 50.8030 5.1950 O.2 1 KVZ -0.3551
|
| 42 |
+
30 C51 -21.9200 46.5420 8.2630 C.ar 1 KVZ -0.0404
|
| 43 |
+
31 C53 -21.3080 45.3990 8.7360 C.ar 1 KVZ -0.0597
|
| 44 |
+
32 C55 -22.0210 44.4880 9.4960 C.ar 1 KVZ 0.0503
|
| 45 |
+
33 CL1 -21.1870 43.0580 10.0320 Cl 1 KVZ -0.0829
|
| 46 |
+
34 H1 -25.2453 49.4687 6.1587 H 1 KVZ 0.0825
|
| 47 |
+
35 H2 -24.2020 50.3559 7.3210 H 1 KVZ 0.0825
|
| 48 |
+
36 H3 -27.7067 44.6139 9.7726 H 1 KVZ 0.0442
|
| 49 |
+
37 H4 -26.8699 43.1055 9.2716 H 1 KVZ 0.0442
|
| 50 |
+
38 H5 -26.2285 44.7022 8.7560 H 1 KVZ 0.0442
|
| 51 |
+
39 H6 -27.3157 45.5181 11.6396 H 1 KVZ 0.0442
|
| 52 |
+
40 H7 -25.6205 46.1117 11.6577 H 1 KVZ 0.0442
|
| 53 |
+
41 H8 -26.1297 44.8136 12.7900 H 1 KVZ 0.0442
|
| 54 |
+
42 H9 -25.0319 46.0669 9.5143 H 1 KVZ 0.0523
|
| 55 |
+
43 H10 -23.0992 48.5162 7.4456 H 1 KVZ 0.2260
|
| 56 |
+
44 H11 -27.7806 53.0867 8.9191 H 1 KVZ 0.1718
|
| 57 |
+
45 H12 -27.3089 53.4446 5.0412 H 1 KVZ 0.0180
|
| 58 |
+
46 H13 -26.6129 54.1352 6.5463 H 1 KVZ 0.0180
|
| 59 |
+
47 H14 -28.2520 55.6673 5.5662 H 1 KVZ 0.0289
|
| 60 |
+
48 H15 -28.8463 55.0399 7.1410 H 1 KVZ 0.0289
|
| 61 |
+
49 H16 -29.5929 54.0080 4.3662 H 1 KVZ 0.0505
|
| 62 |
+
50 H17 -30.6379 54.9658 5.4695 H 1 KVZ 0.0505
|
| 63 |
+
51 H18 -32.3334 53.2662 5.5390 H 1 KVZ 0.0637
|
| 64 |
+
52 H19 -33.1501 51.2145 6.6175 H 1 KVZ 0.0837
|
| 65 |
+
53 H20 -31.5822 49.7320 7.7922 H 1 KVZ 0.0650
|
| 66 |
+
54 H21 -29.1870 50.2952 7.8956 H 1 KVZ 0.0816
|
| 67 |
+
55 H22 -21.3578 47.2415 7.6550 H 1 KVZ 0.0503
|
| 68 |
+
56 H23 -20.2639 45.2138 8.5112 H 1 KVZ 0.0584
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 1 6 1
|
| 71 |
+
2 9 1 ar
|
| 72 |
+
3 1 32 ar
|
| 73 |
+
4 12 2 1
|
| 74 |
+
5 2 14 1
|
| 75 |
+
6 4 3 1
|
| 76 |
+
7 4 5 1
|
| 77 |
+
8 6 4 am
|
| 78 |
+
9 6 7 2
|
| 79 |
+
10 6 8 2
|
| 80 |
+
11 10 9 ar
|
| 81 |
+
12 11 10 1
|
| 82 |
+
13 10 30 ar
|
| 83 |
+
14 11 12 am
|
| 84 |
+
15 12 13 2
|
| 85 |
+
16 14 15 am
|
| 86 |
+
17 14 28 am
|
| 87 |
+
18 15 16 2
|
| 88 |
+
19 15 17 am
|
| 89 |
+
20 17 18 1
|
| 90 |
+
21 18 19 1
|
| 91 |
+
22 18 27 1
|
| 92 |
+
23 18 28 1
|
| 93 |
+
24 19 20 1
|
| 94 |
+
25 20 21 1
|
| 95 |
+
26 21 22 1
|
| 96 |
+
27 22 23 ar
|
| 97 |
+
28 22 27 ar
|
| 98 |
+
29 23 24 ar
|
| 99 |
+
30 24 25 ar
|
| 100 |
+
31 25 26 ar
|
| 101 |
+
32 26 27 ar
|
| 102 |
+
33 28 29 2
|
| 103 |
+
34 30 31 ar
|
| 104 |
+
35 31 32 ar
|
| 105 |
+
36 32 33 1
|
| 106 |
+
37 2 34 1
|
| 107 |
+
38 2 35 1
|
| 108 |
+
39 3 36 1
|
| 109 |
+
40 3 37 1
|
| 110 |
+
41 3 38 1
|
| 111 |
+
42 5 39 1
|
| 112 |
+
43 5 40 1
|
| 113 |
+
44 5 41 1
|
| 114 |
+
45 9 42 1
|
| 115 |
+
46 11 43 1
|
| 116 |
+
47 17 44 1
|
| 117 |
+
48 19 45 1
|
| 118 |
+
49 19 46 1
|
| 119 |
+
50 20 47 1
|
| 120 |
+
51 20 48 1
|
| 121 |
+
52 21 49 1
|
| 122 |
+
53 21 50 1
|
| 123 |
+
54 23 51 1
|
| 124 |
+
55 24 52 1
|
| 125 |
+
56 25 53 1
|
| 126 |
+
57 26 54 1
|
| 127 |
+
58 30 55 1
|
| 128 |
+
59 31 56 1
|
| 129 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 130 |
+
1 KVZ 1
|
| 131 |
+
|
6s56/6s56_ligand.sdf
ADDED
|
@@ -0,0 +1,121 @@
|
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|
|
|
|
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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 |
+
6s56_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
56 59 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-23.3810 44.7190 9.7960 C 0 0 0 0 0
|
| 6 |
+
-25.1530 49.8170 7.1980 C 0 0 0 0 0
|
| 7 |
+
-26.7280 44.1550 9.5690 C 0 0 0 0 0
|
| 8 |
+
-25.8980 44.2130 10.7810 N 0 0 0 0 0
|
| 9 |
+
-26.2640 45.2280 11.7800 C 0 0 0 0 0
|
| 10 |
+
-24.3930 43.6000 10.7550 S 0 0 0 0 0
|
| 11 |
+
-24.4550 42.3700 10.0300 O 0 0 0 0 0
|
| 12 |
+
-23.9250 43.5970 12.1100 O 0 0 0 0 0
|
| 13 |
+
-23.9840 45.8800 9.3090 C 0 0 0 0 0
|
| 14 |
+
-23.2520 46.8020 8.5610 C 0 0 0 0 0
|
| 15 |
+
-23.7630 47.9950 7.9820 N 0 0 0 0 0
|
| 16 |
+
-25.0060 48.5450 8.0370 C 0 0 0 0 0
|
| 17 |
+
-25.9410 48.0690 8.6720 O 0 0 0 0 0
|
| 18 |
+
-26.1950 50.8340 7.3570 N 0 0 0 0 0
|
| 19 |
+
-26.4090 51.5820 8.5060 C 0 0 0 0 0
|
| 20 |
+
-25.8300 51.4450 9.5690 O 0 0 0 0 0
|
| 21 |
+
-27.4060 52.4620 8.2340 N 0 0 0 0 0
|
| 22 |
+
-27.8860 52.4180 6.8510 C 0 0 0 0 0
|
| 23 |
+
-27.5180 53.7100 6.0880 C 0 0 0 0 0
|
| 24 |
+
-28.6030 54.7730 6.1020 C 0 0 0 0 0
|
| 25 |
+
-29.8300 54.2210 5.4190 C 0 0 0 0 0
|
| 26 |
+
-30.2830 52.9550 6.0890 C 0 0 0 0 0
|
| 27 |
+
-31.6340 52.6160 6.0520 C 0 0 0 0 0
|
| 28 |
+
-32.0960 51.4640 6.6590 C 0 0 0 0 0
|
| 29 |
+
-31.2190 50.6350 7.3150 C 0 0 0 0 0
|
| 30 |
+
-29.8700 50.9510 7.3680 C 0 0 0 0 0
|
| 31 |
+
-29.3810 52.1020 6.7510 C 0 0 0 0 0
|
| 32 |
+
-27.0180 51.2450 6.3300 C 0 0 0 0 0
|
| 33 |
+
-27.0100 50.8030 5.1950 O 0 0 0 0 0
|
| 34 |
+
-21.9200 46.5420 8.2630 C 0 0 0 0 0
|
| 35 |
+
-21.3080 45.3990 8.7360 C 0 0 0 0 0
|
| 36 |
+
-22.0210 44.4880 9.4960 C 0 0 0 0 0
|
| 37 |
+
-21.1870 43.0580 10.0320 Cl 0 0 0 0 0
|
| 38 |
+
-25.3813 49.4120 6.2121 H 0 0 0 0 0
|
| 39 |
+
-24.2539 50.3708 7.4682 H 0 0 0 0 0
|
| 40 |
+
-26.2319 44.6975 8.7642 H 0 0 0 0 0
|
| 41 |
+
-26.8678 43.1146 9.2754 H 0 0 0 0 0
|
| 42 |
+
-27.6975 44.6100 9.7720 H 0 0 0 0 0
|
| 43 |
+
-26.1304 44.8161 12.7803 H 0 0 0 0 0
|
| 44 |
+
-25.6257 46.1030 11.6577 H 0 0 0 0 0
|
| 45 |
+
-27.3063 45.5146 11.6399 H 0 0 0 0 0
|
| 46 |
+
-25.0377 46.0679 9.5154 H 0 0 0 0 0
|
| 47 |
+
-23.0860 48.5267 7.4348 H 0 0 0 0 0
|
| 48 |
+
-27.7881 53.0992 8.9328 H 0 0 0 0 0
|
| 49 |
+
-27.3536 53.4325 5.0468 H 0 0 0 0 0
|
| 50 |
+
-26.6442 54.1363 6.5808 H 0 0 0 0 0
|
| 51 |
+
-28.2560 55.6631 5.5772 H 0 0 0 0 0
|
| 52 |
+
-28.8422 55.0444 7.1302 H 0 0 0 0 0
|
| 53 |
+
-29.5875 54.0031 4.3789 H 0 0 0 0 0
|
| 54 |
+
-30.6301 54.9587 5.4796 H 0 0 0 0 0
|
| 55 |
+
-32.3373 53.2698 5.5362 H 0 0 0 0 0
|
| 56 |
+
-33.1559 51.2132 6.6173 H 0 0 0 0 0
|
| 57 |
+
-31.5842 49.7270 7.7948 H 0 0 0 0 0
|
| 58 |
+
-29.1832 50.2915 7.8985 H 0 0 0 0 0
|
| 59 |
+
-21.3547 47.2454 7.6516 H 0 0 0 0 0
|
| 60 |
+
-20.2581 45.2128 8.5100 H 0 0 0 0 0
|
| 61 |
+
1 6 1 0 0 0
|
| 62 |
+
9 1 4 0 0 0
|
| 63 |
+
1 32 4 0 0 0
|
| 64 |
+
12 2 1 0 0 0
|
| 65 |
+
2 14 1 0 0 0
|
| 66 |
+
4 3 1 0 0 0
|
| 67 |
+
4 5 1 0 0 0
|
| 68 |
+
6 4 1 0 0 0
|
| 69 |
+
6 7 2 0 0 0
|
| 70 |
+
6 8 2 0 0 0
|
| 71 |
+
10 9 4 0 0 0
|
| 72 |
+
11 10 1 0 0 0
|
| 73 |
+
10 30 4 0 0 0
|
| 74 |
+
11 12 1 0 0 0
|
| 75 |
+
12 13 2 0 0 0
|
| 76 |
+
14 15 1 0 0 0
|
| 77 |
+
14 28 1 0 0 0
|
| 78 |
+
15 16 2 0 0 0
|
| 79 |
+
15 17 1 0 0 0
|
| 80 |
+
17 18 1 0 0 0
|
| 81 |
+
18 19 1 0 0 0
|
| 82 |
+
18 27 1 0 0 0
|
| 83 |
+
18 28 1 0 0 0
|
| 84 |
+
19 20 1 0 0 0
|
| 85 |
+
20 21 1 0 0 0
|
| 86 |
+
21 22 1 0 0 0
|
| 87 |
+
22 23 4 0 0 0
|
| 88 |
+
22 27 4 0 0 0
|
| 89 |
+
23 24 4 0 0 0
|
| 90 |
+
24 25 4 0 0 0
|
| 91 |
+
25 26 4 0 0 0
|
| 92 |
+
26 27 4 0 0 0
|
| 93 |
+
28 29 2 0 0 0
|
| 94 |
+
30 31 4 0 0 0
|
| 95 |
+
31 32 4 0 0 0
|
| 96 |
+
32 33 1 0 0 0
|
| 97 |
+
2 34 1 0 0 0
|
| 98 |
+
2 35 1 0 0 0
|
| 99 |
+
3 36 1 0 0 0
|
| 100 |
+
3 37 1 0 0 0
|
| 101 |
+
3 38 1 0 0 0
|
| 102 |
+
5 39 1 0 0 0
|
| 103 |
+
5 40 1 0 0 0
|
| 104 |
+
5 41 1 0 0 0
|
| 105 |
+
9 42 1 0 0 0
|
| 106 |
+
11 43 1 0 0 0
|
| 107 |
+
17 44 1 0 0 0
|
| 108 |
+
19 45 1 0 0 0
|
| 109 |
+
19 46 1 0 0 0
|
| 110 |
+
20 47 1 0 0 0
|
| 111 |
+
20 48 1 0 0 0
|
| 112 |
+
21 49 1 0 0 0
|
| 113 |
+
21 50 1 0 0 0
|
| 114 |
+
23 51 1 0 0 0
|
| 115 |
+
24 52 1 0 0 0
|
| 116 |
+
25 53 1 0 0 0
|
| 117 |
+
26 54 1 0 0 0
|
| 118 |
+
30 55 1 0 0 0
|
| 119 |
+
31 56 1 0 0 0
|
| 120 |
+
M END
|
| 121 |
+
$$$$
|
6s56/6s56_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1087 @@
|
|
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N SER A 1 12.263 45.299 -3.499 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 12.709 45.293 -4.889 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 11.570 45.656 -5.835 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 13.280 43.925 -5.264 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 10.402 45.647 -5.442 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 12.256 42.944 -5.290 1.00 0.00 O
|
| 8 |
+
ATOM 7 N MET A 2 11.873 46.078 -7.021 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA MET A 2 10.870 46.411 -8.028 1.00 0.00 C
|
| 10 |
+
ATOM 9 C MET A 2 9.941 45.229 -8.283 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB MET A 2 11.540 46.842 -9.334 1.00 0.00 C
|
| 12 |
+
ATOM 11 O MET A 2 8.734 45.407 -8.450 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG MET A 2 10.583 47.467 -10.336 1.00 0.00 C
|
| 14 |
+
ATOM 13 SD MET A 2 11.452 48.181 -11.787 1.00 0.00 S
|
| 15 |
+
ATOM 14 CE MET A 2 12.118 46.670 -12.536 1.00 0.00 C
|
| 16 |
+
ATOM 15 N GLN A 3 10.499 44.044 -8.254 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLN A 3 9.734 42.823 -8.479 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLN A 3 8.737 42.583 -7.349 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB GLN A 3 10.670 41.621 -8.617 1.00 0.00 C
|
| 20 |
+
ATOM 19 O GLN A 3 7.598 42.179 -7.594 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG GLN A 3 11.380 41.546 -9.963 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLN A 3 12.455 40.476 -9.999 1.00 0.00 C
|
| 23 |
+
ATOM 22 NE2 GLN A 3 13.148 40.371 -11.129 1.00 0.00 N
|
| 24 |
+
ATOM 23 OE1 GLN A 3 12.661 39.750 -9.023 1.00 0.00 O
|
| 25 |
+
ATOM 24 N GLU A 4 9.152 42.826 -6.134 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA GLU A 4 8.249 42.677 -4.997 1.00 0.00 C
|
| 27 |
+
ATOM 26 C GLU A 4 7.072 43.643 -5.099 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB GLU A 4 9.000 42.899 -3.682 1.00 0.00 C
|
| 29 |
+
ATOM 28 O GLU A 4 5.924 43.257 -4.872 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG GLU A 4 10.011 41.808 -3.360 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD GLU A 4 10.741 42.035 -2.045 1.00 0.00 C
|
| 32 |
+
ATOM 31 OE1 GLU A 4 11.627 41.223 -1.694 1.00 0.00 O
|
| 33 |
+
ATOM 32 OE2 GLU A 4 10.424 43.034 -1.360 1.00 0.00 O
|
| 34 |
+
ATOM 33 N GLU A 5 7.437 44.826 -5.451 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA GLU A 5 6.374 45.818 -5.564 1.00 0.00 C
|
| 36 |
+
ATOM 35 C GLU A 5 5.404 45.461 -6.689 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB GLU A 5 6.960 47.212 -5.799 1.00 0.00 C
|
| 38 |
+
ATOM 37 O GLU A 5 4.196 45.678 -6.566 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG GLU A 5 5.918 48.321 -5.833 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD GLU A 5 5.057 48.374 -4.582 1.00 0.00 C
|
| 41 |
+
ATOM 40 OE1 GLU A 5 3.873 48.766 -4.677 1.00 0.00 O
|
| 42 |
+
ATOM 41 OE2 GLU A 5 5.573 48.022 -3.497 1.00 0.00 O
|
| 43 |
+
ATOM 42 N ASP A 6 5.866 44.942 -7.759 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 5.017 44.500 -8.860 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 4.070 43.389 -8.413 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 5.870 44.021 -10.037 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 2.886 43.400 -8.756 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 6.503 45.163 -10.813 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 6.035 46.315 -10.695 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 7.479 44.907 -11.551 1.00 0.00 O
|
| 51 |
+
ATOM 50 N THR A 7 4.543 42.452 -7.672 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA THR A 7 3.738 41.358 -7.142 1.00 0.00 C
|
| 53 |
+
ATOM 52 C THR A 7 2.617 41.892 -6.255 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB THR A 7 4.602 40.365 -6.342 1.00 0.00 C
|
| 55 |
+
ATOM 54 O THR A 7 1.454 41.517 -6.421 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG2 THR A 7 3.759 39.218 -5.797 1.00 0.00 C
|
| 57 |
+
ATOM 56 OG1 THR A 7 5.621 39.832 -7.196 1.00 0.00 O
|
| 58 |
+
ATOM 57 N PHE A 8 2.915 42.802 -5.400 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA PHE A 8 1.924 43.329 -4.469 1.00 0.00 C
|
| 60 |
+
ATOM 59 C PHE A 8 0.932 44.234 -5.189 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB PHE A 8 2.608 44.098 -3.334 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PHE A 8 -0.242 44.297 -4.818 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG PHE A 8 3.384 43.221 -2.389 1.00 0.00 C
|
| 64 |
+
ATOM 63 CD1 PHE A 8 2.886 41.984 -1.998 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD2 PHE A 8 4.613 43.634 -1.890 1.00 0.00 C
|
| 66 |
+
ATOM 65 CE1 PHE A 8 3.603 41.171 -1.123 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE2 PHE A 8 5.334 42.827 -1.015 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ PHE A 8 4.827 41.596 -0.632 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ARG A 9 1.406 44.841 -6.225 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 0.487 45.622 -7.048 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -0.549 44.723 -7.714 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 1.257 46.412 -8.110 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -1.738 45.045 -7.732 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 0.380 47.325 -8.952 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 1.198 48.113 -9.966 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 2.275 48.861 -9.325 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 3.781 48.576 -11.053 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 4.384 49.760 -9.185 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 3.478 49.064 -9.856 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 10 -0.125 43.642 -8.253 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 -1.034 42.669 -8.848 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 -2.022 42.132 -7.815 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 -0.250 41.512 -9.475 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 -3.213 41.993 -8.101 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 -1.077 40.647 -10.414 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 -0.263 39.564 -11.105 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 -0.859 38.684 -11.766 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 0.982 39.595 -10.982 1.00 0.00 O
|
| 89 |
+
ATOM 88 N LEU A 11 -1.544 41.883 -6.618 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA LEU A 11 -2.411 41.432 -5.537 1.00 0.00 C
|
| 91 |
+
ATOM 90 C LEU A 11 -3.474 42.478 -5.219 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB LEU A 11 -1.589 41.125 -4.281 1.00 0.00 C
|
| 93 |
+
ATOM 92 O LEU A 11 -4.659 42.154 -5.109 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG LEU A 11 -2.369 40.627 -3.065 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 LEU A 11 -3.035 39.289 -3.373 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 LEU A 11 -1.452 40.506 -1.853 1.00 0.00 C
|
| 97 |
+
ATOM 96 N ARG A 12 -3.084 43.735 -5.124 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 -4.026 44.798 -4.788 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 -5.087 44.953 -5.872 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 -3.290 46.124 -4.580 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 -6.263 45.165 -5.571 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 -2.488 46.189 -3.290 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 -2.023 47.605 -2.985 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 -1.214 48.152 -4.071 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 0.797 47.367 -3.244 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 0.745 48.563 -5.199 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 0.107 48.026 -4.168 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ILE A 13 -4.722 44.835 -7.132 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ILE A 13 -5.658 44.902 -8.249 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ILE A 13 -6.661 43.756 -8.152 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ILE A 13 -4.922 44.858 -9.608 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ILE A 13 -7.870 43.969 -8.270 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG1 ILE A 13 -4.151 46.161 -9.840 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG2 ILE A 13 -5.909 44.593 -10.748 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD1 ILE A 13 -3.156 46.096 -10.992 1.00 0.00 C
|
| 116 |
+
ATOM 115 N PHE A 14 -6.174 42.571 -7.898 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 14 -7.012 41.386 -7.755 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 14 -7.996 41.554 -6.603 1.00 0.00 C
|
| 119 |
+
ATOM 118 CB PHE A 14 -6.149 40.140 -7.531 1.00 0.00 C
|
| 120 |
+
ATOM 119 O PHE A 14 -9.202 41.368 -6.778 1.00 0.00 O
|
| 121 |
+
ATOM 120 CG PHE A 14 -6.943 38.897 -7.233 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 14 -7.032 38.408 -5.935 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 14 -7.600 38.219 -8.250 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 14 -7.766 37.257 -5.657 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 14 -8.336 37.069 -7.979 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 14 -8.416 36.589 -6.682 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 15 -7.569 41.976 -5.426 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 15 -8.406 42.114 -4.239 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 15 -9.439 43.220 -4.428 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 15 -7.547 42.406 -3.007 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 15 -10.573 43.104 -3.960 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 15 -6.601 41.290 -2.560 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 15 -5.825 41.718 -1.319 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 15 -7.379 40.005 -2.293 1.00 0.00 C
|
| 135 |
+
ATOM 134 N ARG A 16 -9.071 44.269 -5.132 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ARG A 16 -10.025 45.325 -5.453 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ARG A 16 -11.157 44.793 -6.324 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ARG A 16 -9.324 46.488 -6.157 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ARG A 16 -12.327 45.107 -6.092 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ARG A 16 -10.128 47.779 -6.165 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD ARG A 16 -9.340 48.931 -6.773 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE ARG A 16 -8.306 49.415 -5.863 1.00 0.00 N
|
| 143 |
+
ATOM 142 NH1 ARG A 16 -6.537 48.635 -7.128 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 16 -6.144 49.743 -5.160 1.00 0.00 N
|
| 145 |
+
ATOM 144 CZ ARG A 16 -6.998 49.263 -6.052 1.00 0.00 C
|
| 146 |
+
ATOM 145 N ASN A 17 -10.847 44.005 -7.296 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA ASN A 17 -11.848 43.410 -8.176 1.00 0.00 C
|
| 148 |
+
ATOM 147 C ASN A 17 -12.790 42.487 -7.408 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB ASN A 17 -11.173 42.648 -9.318 1.00 0.00 C
|
| 150 |
+
ATOM 149 O ASN A 17 -14.009 42.563 -7.572 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG ASN A 17 -10.572 43.571 -10.361 1.00 0.00 C
|
| 152 |
+
ATOM 151 ND2 ASN A 17 -9.648 43.046 -11.156 1.00 0.00 N
|
| 153 |
+
ATOM 152 OD1 ASN A 17 -10.936 44.747 -10.451 1.00 0.00 O
|
| 154 |
+
ATOM 153 N VAL A 18 -12.269 41.618 -6.589 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA VAL A 18 -13.080 40.725 -5.768 1.00 0.00 C
|
| 156 |
+
ATOM 155 C VAL A 18 -14.023 41.545 -4.890 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB VAL A 18 -12.201 39.804 -4.892 1.00 0.00 C
|
| 158 |
+
ATOM 157 O VAL A 18 -15.229 41.294 -4.861 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 VAL A 18 -13.068 38.948 -3.971 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 VAL A 18 -11.314 38.922 -5.769 1.00 0.00 C
|
| 161 |
+
ATOM 160 N THR A 19 -13.485 42.552 -4.218 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA THR A 19 -14.269 43.352 -3.282 1.00 0.00 C
|
| 163 |
+
ATOM 162 C THR A 19 -15.372 44.112 -4.013 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB THR A 19 -13.378 44.348 -2.516 1.00 0.00 C
|
| 165 |
+
ATOM 164 O THR A 19 -16.488 44.240 -3.503 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG2 THR A 19 -14.156 45.035 -1.399 1.00 0.00 C
|
| 167 |
+
ATOM 166 OG1 THR A 19 -12.266 43.645 -1.947 1.00 0.00 O
|
| 168 |
+
ATOM 167 N HIS A 20 -15.073 44.591 -5.214 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA HIS A 20 -16.078 45.267 -6.027 1.00 0.00 C
|
| 170 |
+
ATOM 169 C HIS A 20 -17.227 44.327 -6.377 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB HIS A 20 -15.448 45.825 -7.303 1.00 0.00 C
|
| 172 |
+
ATOM 171 O HIS A 20 -18.397 44.700 -6.261 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG HIS A 20 -16.406 46.584 -8.164 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 HIS A 20 -16.876 46.331 -9.408 1.00 0.00 C
|
| 175 |
+
ATOM 174 ND1 HIS A 20 -16.995 47.763 -7.762 1.00 0.00 N
|
| 176 |
+
ATOM 175 CE1 HIS A 20 -17.788 48.203 -8.724 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE2 HIS A 20 -17.735 47.352 -9.734 1.00 0.00 N
|
| 178 |
+
ATOM 177 N ARG A 21 -16.968 43.166 -6.745 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ARG A 21 -17.989 42.175 -7.070 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ARG A 21 -18.873 41.885 -5.861 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ARG A 21 -17.343 40.882 -7.570 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ARG A 21 -20.093 41.767 -5.991 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ARG A 21 -16.786 40.977 -8.982 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD ARG A 21 -15.956 39.755 -9.345 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE ARG A 21 -16.768 38.542 -9.378 1.00 0.00 N
|
| 186 |
+
ATOM 185 NH1 ARG A 21 -15.019 37.138 -9.934 1.00 0.00 N
|
| 187 |
+
ATOM 186 NH2 ARG A 21 -17.132 36.292 -9.662 1.00 0.00 N
|
| 188 |
+
ATOM 187 CZ ARG A 21 -16.305 37.326 -9.658 1.00 0.00 C
|
| 189 |
+
ATOM 188 N LEU A 22 -18.262 41.782 -4.739 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA LEU A 22 -19.031 41.572 -3.517 1.00 0.00 C
|
| 191 |
+
ATOM 190 C LEU A 22 -19.909 42.782 -3.213 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB LEU A 22 -18.097 41.295 -2.336 1.00 0.00 C
|
| 193 |
+
ATOM 192 O LEU A 22 -21.083 42.632 -2.868 1.00 0.00 O
|
| 194 |
+
ATOM 193 CG LEU A 22 -17.240 40.032 -2.432 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD1 LEU A 22 -16.226 39.992 -1.294 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD2 LEU A 22 -18.120 38.786 -2.414 1.00 0.00 C
|
| 197 |
+
ATOM 196 N ALA A 23 -19.383 43.957 -3.431 1.00 0.00 N
|
| 198 |
+
ATOM 197 CA ALA A 23 -20.058 45.193 -3.043 1.00 0.00 C
|
| 199 |
+
ATOM 198 C ALA A 23 -21.270 45.458 -3.931 1.00 0.00 C
|
| 200 |
+
ATOM 199 CB ALA A 23 -19.089 46.371 -3.104 1.00 0.00 C
|
| 201 |
+
ATOM 200 O ALA A 23 -22.254 46.055 -3.487 1.00 0.00 O
|
| 202 |
+
ATOM 201 N ILE A 24 -21.221 45.042 -5.132 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA ILE A 24 -22.318 45.353 -6.044 1.00 0.00 C
|
| 204 |
+
ATOM 203 C ILE A 24 -23.404 44.285 -5.927 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB ILE A 24 -21.825 45.460 -7.504 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ILE A 24 -24.511 44.460 -6.440 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG1 ILE A 24 -21.236 44.124 -7.968 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG2 ILE A 24 -20.802 46.590 -7.647 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD1 ILE A 24 -20.935 44.064 -9.460 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASP A 25 -23.072 43.166 -5.450 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASP A 25 -24.075 42.139 -5.189 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASP A 25 -25.102 42.621 -4.167 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASP A 25 -23.411 40.851 -4.699 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASP A 25 -24.754 42.918 -3.023 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASP A 25 -24.361 39.668 -4.665 1.00 0.00 C
|
| 216 |
+
ATOM 215 OD1 ASP A 25 -25.560 39.857 -4.360 1.00 0.00 O
|
| 217 |
+
ATOM 216 OD2 ASP A 25 -23.909 38.535 -4.942 1.00 0.00 O
|
| 218 |
+
ATOM 217 N LYS A 26 -26.393 42.603 -4.506 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA LYS A 26 -27.467 43.160 -3.687 1.00 0.00 C
|
| 220 |
+
ATOM 219 C LYS A 26 -27.589 42.418 -2.361 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB LYS A 26 -28.797 43.109 -4.441 1.00 0.00 C
|
| 222 |
+
ATOM 221 O LYS A 26 -28.033 42.989 -1.362 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG LYS A 26 -28.876 44.063 -5.623 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD LYS A 26 -30.227 43.978 -6.322 1.00 0.00 C
|
| 225 |
+
ATOM 224 CE LYS A 26 -30.287 44.888 -7.541 1.00 0.00 C
|
| 226 |
+
ATOM 225 NZ LYS A 26 -31.573 44.736 -8.284 1.00 0.00 N
|
| 227 |
+
ATOM 226 N ARG A 27 -27.211 41.171 -2.283 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA ARG A 27 -27.284 40.364 -1.070 1.00 0.00 C
|
| 229 |
+
ATOM 228 C ARG A 27 -26.398 40.945 0.028 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB ARG A 27 -26.878 38.917 -1.360 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ARG A 27 -26.651 40.728 1.215 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG ARG A 27 -27.846 38.176 -2.268 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD ARG A 27 -27.346 36.779 -2.607 1.00 0.00 C
|
| 234 |
+
ATOM 233 NE ARG A 27 -26.132 36.823 -3.417 1.00 0.00 N
|
| 235 |
+
ATOM 234 NH1 ARG A 27 -25.636 34.580 -3.167 1.00 0.00 N
|
| 236 |
+
ATOM 235 NH2 ARG A 27 -24.265 35.930 -4.415 1.00 0.00 N
|
| 237 |
+
ATOM 236 CZ ARG A 27 -25.347 35.778 -3.665 1.00 0.00 C
|
| 238 |
+
ATOM 237 N PHE A 28 -25.371 41.764 -0.459 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA PHE A 28 -24.340 42.116 0.513 1.00 0.00 C
|
| 240 |
+
ATOM 239 C PHE A 28 -24.357 43.612 0.802 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB PHE A 28 -22.957 41.694 0.008 1.00 0.00 C
|
| 242 |
+
ATOM 241 O PHE A 28 -23.435 44.139 1.429 1.00 0.00 O
|
| 243 |
+
ATOM 242 CG PHE A 28 -22.872 40.245 -0.389 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD1 PHE A 28 -23.540 39.269 0.341 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 PHE A 28 -22.122 39.857 -1.491 1.00 0.00 C
|
| 246 |
+
ATOM 245 CE1 PHE A 28 -23.463 37.927 -0.023 1.00 0.00 C
|
| 247 |
+
ATOM 246 CE2 PHE A 28 -22.039 38.518 -1.862 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ PHE A 28 -22.710 37.555 -1.126 1.00 0.00 C
|
| 249 |
+
ATOM 248 N ARG A 29 -25.384 44.243 0.399 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA ARG A 29 -25.492 45.691 0.542 1.00 0.00 C
|
| 251 |
+
ATOM 250 C ARG A 29 -25.347 46.109 2.001 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB ARG A 29 -26.829 46.188 -0.015 1.00 0.00 C
|
| 253 |
+
ATOM 252 O ARG A 29 -24.774 47.160 2.298 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG ARG A 29 -26.792 46.521 -1.498 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD ARG A 29 -28.095 47.154 -1.965 1.00 0.00 C
|
| 256 |
+
ATOM 255 NE ARG A 29 -28.048 47.498 -3.384 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH1 ARG A 29 -30.189 48.363 -3.457 1.00 0.00 N
|
| 258 |
+
ATOM 257 NH2 ARG A 29 -28.893 48.336 -5.348 1.00 0.00 N
|
| 259 |
+
ATOM 258 CZ ARG A 29 -29.044 48.064 -4.060 1.00 0.00 C
|
| 260 |
+
ATOM 259 N VAL A 30 -25.837 45.350 2.892 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA VAL A 30 -25.844 45.691 4.310 1.00 0.00 C
|
| 262 |
+
ATOM 261 C VAL A 30 -24.412 45.730 4.840 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB VAL A 30 -26.688 44.689 5.130 1.00 0.00 C
|
| 264 |
+
ATOM 263 O VAL A 30 -24.147 46.331 5.883 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG1 VAL A 30 -26.065 43.295 5.087 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG2 VAL A 30 -26.833 45.169 6.573 1.00 0.00 C
|
| 267 |
+
ATOM 266 N PHE A 31 -23.431 45.182 4.111 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA PHE A 31 -22.049 45.082 4.569 1.00 0.00 C
|
| 269 |
+
ATOM 268 C PHE A 31 -21.170 46.110 3.868 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB PHE A 31 -21.503 43.671 4.327 1.00 0.00 C
|
| 271 |
+
ATOM 270 O PHE A 31 -19.961 46.164 4.104 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG PHE A 31 -22.328 42.583 4.960 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD1 PHE A 31 -22.523 42.551 6.336 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD2 PHE A 31 -22.910 41.593 4.180 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE1 PHE A 31 -23.286 41.546 6.925 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE2 PHE A 31 -23.673 40.584 4.761 1.00 0.00 C
|
| 277 |
+
ATOM 276 CZ PHE A 31 -23.859 40.562 6.134 1.00 0.00 C
|
| 278 |
+
ATOM 277 N THR A 32 -21.719 46.973 3.012 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA THR A 32 -20.921 47.818 2.129 1.00 0.00 C
|
| 280 |
+
ATOM 279 C THR A 32 -20.411 49.048 2.872 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB THR A 32 -21.731 48.258 0.896 1.00 0.00 C
|
| 282 |
+
ATOM 281 O THR A 32 -19.375 49.612 2.514 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG2 THR A 32 -22.096 47.063 0.021 1.00 0.00 C
|
| 284 |
+
ATOM 283 OG1 THR A 32 -22.935 48.905 1.328 1.00 0.00 O
|
| 285 |
+
ATOM 284 N LYS A 33 -21.133 49.417 3.889 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA LYS A 33 -20.785 50.588 4.689 1.00 0.00 C
|
| 287 |
+
ATOM 286 C LYS A 33 -20.801 50.259 6.179 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB LYS A 33 -21.743 51.743 4.396 1.00 0.00 C
|
| 289 |
+
ATOM 288 O LYS A 33 -21.433 49.288 6.599 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG LYS A 33 -21.672 52.260 2.967 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD LYS A 33 -22.623 53.429 2.747 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE LYS A 33 -22.554 53.947 1.317 1.00 0.00 C
|
| 293 |
+
ATOM 292 NZ LYS A 33 -23.499 55.082 1.092 1.00 0.00 N
|
| 294 |
+
ATOM 293 N PRO A 34 -20.042 51.138 6.945 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA PRO A 34 -20.081 50.916 8.392 1.00 0.00 C
|
| 296 |
+
ATOM 295 C PRO A 34 -21.491 51.028 8.968 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB PRO A 34 -19.177 52.021 8.943 1.00 0.00 C
|
| 298 |
+
ATOM 297 O PRO A 34 -22.317 51.781 8.448 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG PRO A 34 -18.358 52.462 7.773 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD PRO A 34 -19.123 52.166 6.515 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 35 -21.726 50.341 10.055 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 35 -22.970 50.483 10.804 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 35 -23.076 51.897 11.369 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 35 -23.066 49.444 11.946 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 35 -22.096 52.440 11.886 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 35 -24.277 49.728 12.833 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 35 -23.138 48.029 11.375 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 36 -24.211 52.439 11.230 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 36 -24.465 53.786 11.731 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 36 -24.757 53.770 13.230 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 36 -25.629 54.430 10.975 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 36 -25.795 53.261 13.659 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 36 -25.843 55.888 11.343 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 36 -25.219 56.369 12.313 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 36 -26.643 56.560 10.658 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PRO A 37 -23.919 54.395 14.013 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PRO A 37 -24.123 54.356 15.463 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PRO A 37 -25.412 55.050 15.896 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PRO A 37 -22.897 55.090 16.011 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PRO A 37 -25.951 54.748 16.963 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PRO A 37 -21.900 55.054 14.897 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD PRO A 37 -22.644 54.992 13.594 1.00 0.00 C
|
| 323 |
+
ATOM 322 N ASP A 38 -25.915 56.017 15.169 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA ASP A 38 -27.162 56.697 15.508 1.00 0.00 C
|
| 325 |
+
ATOM 324 C ASP A 38 -28.357 55.758 15.358 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB ASP A 38 -27.353 57.936 14.632 1.00 0.00 C
|
| 327 |
+
ATOM 326 O ASP A 38 -29.359 55.903 16.062 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG ASP A 38 -26.376 59.051 14.960 1.00 0.00 C
|
| 329 |
+
ATOM 328 OD1 ASP A 38 -25.866 59.098 16.101 1.00 0.00 O
|
| 330 |
+
ATOM 329 OD2 ASP A 38 -26.116 59.892 14.072 1.00 0.00 O
|
| 331 |
+
ATOM 330 N GLU A 39 -28.267 54.822 14.434 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLU A 39 -29.335 53.859 14.182 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLU A 39 -29.229 52.661 15.122 1.00 0.00 C
|
| 334 |
+
ATOM 333 CB GLU A 39 -29.303 53.388 12.726 1.00 0.00 C
|
| 335 |
+
ATOM 334 O GLU A 39 -30.240 52.045 15.467 1.00 0.00 O
|
| 336 |
+
ATOM 335 CG GLU A 39 -29.638 54.481 11.719 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD GLU A 39 -29.711 53.975 10.287 1.00 0.00 C
|
| 338 |
+
ATOM 337 OE1 GLU A 39 -30.100 54.754 9.387 1.00 0.00 O
|
| 339 |
+
ATOM 338 OE2 GLU A 39 -29.378 52.789 10.063 1.00 0.00 O
|
| 340 |
+
ATOM 339 N VAL A 40 -28.028 52.287 15.429 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA VAL A 40 -27.751 51.132 16.278 1.00 0.00 C
|
| 342 |
+
ATOM 341 C VAL A 40 -26.774 51.525 17.384 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB VAL A 40 -27.186 49.950 15.461 1.00 0.00 C
|
| 344 |
+
ATOM 343 O VAL A 40 -25.613 51.111 17.369 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG1 VAL A 40 -27.164 48.674 16.301 1.00 0.00 C
|
| 346 |
+
ATOM 345 CG2 VAL A 40 -28.004 49.740 14.188 1.00 0.00 C
|
| 347 |
+
ATOM 346 N PRO A 41 -27.210 52.191 18.487 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 41 -26.327 52.854 19.451 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 41 -25.521 51.866 20.289 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 41 -27.297 53.650 20.327 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 41 -24.459 52.215 20.811 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 41 -28.547 53.759 19.514 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 41 -28.585 52.614 18.544 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 42 -25.982 50.663 20.397 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 42 -25.285 49.707 21.253 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 42 -24.283 48.881 20.452 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 42 -26.286 48.786 21.954 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 42 -23.592 48.025 21.007 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 42 -27.114 47.962 20.983 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 42 -27.329 48.407 19.834 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 42 -27.558 46.859 21.371 1.00 0.00 O
|
| 362 |
+
ATOM 361 N TYR A 43 -24.109 49.176 19.210 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA TYR A 43 -23.307 48.339 18.325 1.00 0.00 C
|
| 364 |
+
ATOM 363 C TYR A 43 -21.858 48.278 18.795 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB TYR A 43 -23.366 48.864 16.887 1.00 0.00 C
|
| 366 |
+
ATOM 365 O TYR A 43 -21.290 47.193 18.935 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG TYR A 43 -22.672 47.974 15.885 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 TYR A 43 -21.441 48.335 15.339 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 TYR A 43 -23.243 46.772 15.482 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 TYR A 43 -20.798 47.519 14.415 1.00 0.00 C
|
| 371 |
+
ATOM 370 CE2 TYR A 43 -22.607 45.949 14.558 1.00 0.00 C
|
| 372 |
+
ATOM 371 OH TYR A 43 -20.754 45.519 13.117 1.00 0.00 O
|
| 373 |
+
ATOM 372 CZ TYR A 43 -21.387 46.330 14.032 1.00 0.00 C
|
| 374 |
+
ATOM 373 N VAL A 44 -21.278 49.395 19.093 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA VAL A 44 -19.853 49.464 19.400 1.00 0.00 C
|
| 376 |
+
ATOM 375 C VAL A 44 -19.597 48.894 20.793 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB VAL A 44 -19.321 50.912 19.311 1.00 0.00 C
|
| 378 |
+
ATOM 377 O VAL A 44 -18.453 48.602 21.151 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 VAL A 44 -19.343 51.407 17.865 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 VAL A 44 -20.142 51.837 20.208 1.00 0.00 C
|
| 381 |
+
ATOM 380 N THR A 45 -20.676 48.759 21.602 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA THR A 45 -20.517 48.133 22.910 1.00 0.00 C
|
| 383 |
+
ATOM 382 C THR A 45 -20.355 46.623 22.770 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB THR A 45 -21.717 48.442 23.825 1.00 0.00 C
|
| 385 |
+
ATOM 384 O THR A 45 -19.702 45.984 23.597 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG2 THR A 45 -21.904 49.945 23.999 1.00 0.00 C
|
| 387 |
+
ATOM 386 OG1 THR A 45 -22.905 47.886 23.249 1.00 0.00 O
|
| 388 |
+
ATOM 387 N VAL A 46 -20.879 46.088 21.684 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA VAL A 46 -20.872 44.646 21.455 1.00 0.00 C
|
| 390 |
+
ATOM 389 C VAL A 46 -19.711 44.275 20.535 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB VAL A 46 -22.208 44.163 20.848 1.00 0.00 C
|
| 392 |
+
ATOM 391 O VAL A 46 -18.961 43.337 20.819 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG1 VAL A 46 -22.166 42.659 20.580 1.00 0.00 C
|
| 394 |
+
ATOM 393 CG2 VAL A 46 -23.372 44.511 21.775 1.00 0.00 C
|
| 395 |
+
ATOM 394 N ILE A 47 -19.626 45.042 19.528 1.00 0.00 N
|
| 396 |
+
ATOM 395 CA ILE A 47 -18.603 44.780 18.521 1.00 0.00 C
|
| 397 |
+
ATOM 396 C ILE A 47 -17.410 45.708 18.743 1.00 0.00 C
|
| 398 |
+
ATOM 397 CB ILE A 47 -19.159 44.954 17.090 1.00 0.00 C
|
| 399 |
+
ATOM 398 O ILE A 47 -17.498 46.912 18.489 1.00 0.00 O
|
| 400 |
+
ATOM 399 CG1 ILE A 47 -20.365 44.034 16.871 1.00 0.00 C
|
| 401 |
+
ATOM 400 CG2 ILE A 47 -18.069 44.685 16.050 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD1 ILE A 47 -20.081 42.564 17.144 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LYS A 48 -16.289 45.139 19.025 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 48 -15.110 45.910 19.408 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 48 -14.279 46.288 18.185 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 48 -14.253 45.125 20.402 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 48 -13.560 47.289 18.201 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 48 -14.952 44.823 21.718 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 48 -15.476 46.092 22.377 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 48 -16.172 45.792 23.698 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 48 -17.022 46.934 24.149 1.00 0.00 N
|
| 412 |
+
ATOM 411 N GLN A 49 -14.323 45.470 17.140 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA GLN A 49 -13.589 45.726 15.905 1.00 0.00 C
|
| 414 |
+
ATOM 413 C GLN A 49 -14.524 45.715 14.698 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB GLN A 49 -12.477 44.693 15.717 1.00 0.00 C
|
| 416 |
+
ATOM 415 O GLN A 49 -14.599 44.721 13.974 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG GLN A 49 -11.481 45.055 14.623 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD GLN A 49 -10.294 44.111 14.575 1.00 0.00 C
|
| 419 |
+
ATOM 418 NE2 GLN A 49 -9.249 44.509 13.859 1.00 0.00 N
|
| 420 |
+
ATOM 419 OE1 GLN A 49 -10.316 43.033 15.178 1.00 0.00 O
|
| 421 |
+
ATOM 420 N PRO A 50 -15.218 46.815 14.502 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA PRO A 50 -16.097 46.881 13.332 1.00 0.00 C
|
| 423 |
+
ATOM 422 C PRO A 50 -15.339 46.733 12.015 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB PRO A 50 -16.729 48.271 13.446 1.00 0.00 C
|
| 425 |
+
ATOM 424 O PRO A 50 -14.191 47.169 11.907 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG PRO A 50 -16.605 48.631 14.891 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD PRO A 50 -15.343 48.019 15.428 1.00 0.00 C
|
| 428 |
+
ATOM 427 N MET A 51 -15.963 46.158 11.072 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA MET A 51 -15.399 45.925 9.745 1.00 0.00 C
|
| 430 |
+
ATOM 429 C MET A 51 -16.494 45.907 8.684 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB MET A 51 -14.621 44.609 9.715 1.00 0.00 C
|
| 432 |
+
ATOM 431 O MET A 51 -17.595 45.412 8.931 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG MET A 51 -13.876 44.367 8.412 1.00 0.00 C
|
| 434 |
+
ATOM 433 SD MET A 51 -12.655 45.687 8.044 1.00 0.00 S
|
| 435 |
+
ATOM 434 CE MET A 51 -11.452 45.388 9.369 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ASP A 52 -16.224 46.470 7.520 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ASP A 52 -17.132 46.506 6.379 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ASP A 52 -16.358 46.527 5.062 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ASP A 52 -18.055 47.723 6.465 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ASP A 52 -15.134 46.661 5.058 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ASP A 52 -17.304 49.042 6.428 1.00 0.00 C
|
| 442 |
+
ATOM 441 OD1 ASP A 52 -17.036 49.561 5.323 1.00 0.00 O
|
| 443 |
+
ATOM 442 OD2 ASP A 52 -16.972 49.565 7.514 1.00 0.00 O
|
| 444 |
+
ATOM 443 N LEU A 53 -17.059 46.473 3.945 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA LEU A 53 -16.391 46.346 2.653 1.00 0.00 C
|
| 446 |
+
ATOM 445 C LEU A 53 -15.723 47.658 2.255 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB LEU A 53 -17.389 45.920 1.574 1.00 0.00 C
|
| 448 |
+
ATOM 447 O LEU A 53 -14.688 47.654 1.587 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG LEU A 53 -17.917 44.487 1.666 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD1 LEU A 53 -18.870 44.197 0.511 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD2 LEU A 53 -16.763 43.491 1.676 1.00 0.00 C
|
| 452 |
+
ATOM 451 N SER A 54 -16.291 48.777 2.711 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA SER A 54 -15.608 50.035 2.425 1.00 0.00 C
|
| 454 |
+
ATOM 453 C SER A 54 -14.281 50.126 3.171 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB SER A 54 -16.496 51.223 2.796 1.00 0.00 C
|
| 456 |
+
ATOM 455 O SER A 54 -13.295 50.635 2.634 1.00 0.00 O
|
| 457 |
+
ATOM 456 OG SER A 54 -16.573 51.372 4.204 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 55 -14.209 49.666 4.403 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 55 -12.964 49.585 5.159 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 55 -11.968 48.648 4.487 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 55 -13.236 49.112 6.588 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 55 -10.767 48.929 4.456 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 55 -14.007 50.068 7.297 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 56 -12.430 47.576 3.944 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 56 -11.596 46.623 3.219 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 56 -10.955 47.310 2.015 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 56 -12.408 45.392 2.759 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 56 -9.746 47.191 1.796 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 56 -11.592 44.537 1.791 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 56 -12.850 44.565 3.965 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ILE A 57 -11.731 48.065 1.273 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ILE A 57 -11.205 48.812 0.136 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ILE A 57 -10.129 49.787 0.611 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ILE A 57 -12.326 49.571 -0.610 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ILE A 57 -9.050 49.865 0.020 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG1 ILE A 57 -13.266 48.583 -1.310 1.00 0.00 C
|
| 477 |
+
ATOM 476 CG2 ILE A 57 -11.731 50.565 -1.611 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD1 ILE A 57 -12.607 47.791 -2.432 1.00 0.00 C
|
| 479 |
+
ATOM 478 N SER A 58 -10.386 50.476 1.678 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 58 -9.416 51.414 2.234 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 58 -8.117 50.708 2.609 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB SER A 58 -9.994 52.121 3.461 1.00 0.00 C
|
| 483 |
+
ATOM 482 O SER A 58 -7.027 51.219 2.341 1.00 0.00 O
|
| 484 |
+
ATOM 483 OG SER A 58 -11.105 52.923 3.101 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LYS A 59 -8.184 49.572 3.207 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LYS A 59 -7.005 48.801 3.590 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LYS A 59 -6.221 48.348 2.362 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LYS A 59 -7.405 47.589 4.431 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LYS A 59 -4.989 48.312 2.383 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LYS A 59 -7.735 47.922 5.880 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD LYS A 59 -8.086 46.673 6.676 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE LYS A 59 -7.826 46.864 8.164 1.00 0.00 C
|
| 493 |
+
ATOM 492 NZ LYS A 59 -8.180 45.645 8.950 1.00 0.00 N
|
| 494 |
+
ATOM 493 N ILE A 60 -6.923 47.998 1.293 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA ILE A 60 -6.251 47.675 0.039 1.00 0.00 C
|
| 496 |
+
ATOM 495 C ILE A 60 -5.440 48.879 -0.437 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB ILE A 60 -7.260 47.243 -1.049 1.00 0.00 C
|
| 498 |
+
ATOM 497 O ILE A 60 -4.250 48.755 -0.735 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG1 ILE A 60 -7.910 45.907 -0.672 1.00 0.00 C
|
| 500 |
+
ATOM 499 CG2 ILE A 60 -6.574 47.153 -2.415 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 ILE A 60 -9.129 45.553 -1.514 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ASP A 61 -6.039 50.051 -0.413 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 61 -5.415 51.271 -0.915 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 61 -4.231 51.683 -0.044 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 61 -6.439 52.407 -0.984 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 61 -3.274 52.288 -0.533 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 61 -7.464 52.217 -2.088 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 61 -7.228 51.400 -3.005 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 61 -8.514 52.892 -2.044 1.00 0.00 O
|
| 510 |
+
ATOM 509 N LEU A 62 -4.231 51.311 1.185 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 62 -3.186 51.647 2.145 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 62 -2.134 50.545 2.211 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 62 -3.788 51.878 3.534 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 62 -1.301 50.530 3.120 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 62 -4.634 53.141 3.705 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 62 -5.329 53.133 5.062 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 62 -3.772 54.389 3.547 1.00 0.00 C
|
| 518 |
+
ATOM 517 N HIS A 63 -2.210 49.538 1.375 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA HIS A 63 -1.229 48.471 1.210 1.00 0.00 C
|
| 520 |
+
ATOM 519 C HIS A 63 -1.151 47.599 2.459 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB HIS A 63 0.148 49.054 0.889 1.00 0.00 C
|
| 522 |
+
ATOM 521 O HIS A 63 -0.063 47.170 2.854 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG HIS A 63 0.143 50.002 -0.268 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 HIS A 63 -0.812 50.849 -0.719 1.00 0.00 C
|
| 525 |
+
ATOM 524 ND1 HIS A 63 1.221 50.150 -1.114 1.00 0.00 N
|
| 526 |
+
ATOM 525 CE1 HIS A 63 0.929 51.049 -2.038 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 HIS A 63 -0.299 51.489 -1.820 1.00 0.00 N
|
| 528 |
+
ATOM 527 N LYS A 64 -2.326 47.353 3.043 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 64 -2.330 46.633 4.313 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 64 -2.421 45.127 4.092 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 64 -3.489 47.104 5.194 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 64 -2.216 44.343 5.022 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 64 -3.373 48.552 5.647 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 64 -2.121 48.778 6.485 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 64 -2.072 50.192 7.048 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 64 -0.824 50.432 7.834 1.00 0.00 N
|
| 537 |
+
ATOM 536 N TYR A 65 -2.695 44.681 2.936 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA TYR A 65 -2.740 43.253 2.643 1.00 0.00 C
|
| 539 |
+
ATOM 538 C TYR A 65 -1.531 42.827 1.818 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB TYR A 65 -4.031 42.897 1.899 1.00 0.00 C
|
| 541 |
+
ATOM 540 O TYR A 65 -1.339 43.301 0.696 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG TYR A 65 -5.286 43.260 2.654 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD1 TYR A 65 -5.500 42.800 3.951 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD2 TYR A 65 -6.262 44.063 2.072 1.00 0.00 C
|
| 545 |
+
ATOM 544 CE1 TYR A 65 -6.657 43.129 4.650 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE2 TYR A 65 -7.422 44.399 2.762 1.00 0.00 C
|
| 547 |
+
ATOM 546 OH TYR A 65 -8.757 44.260 4.735 1.00 0.00 O
|
| 548 |
+
ATOM 547 CZ TYR A 65 -7.610 43.930 4.048 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LEU A 66 -0.812 41.812 2.371 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LEU A 66 0.342 41.283 1.653 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LEU A 66 0.072 39.864 1.161 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LEU A 66 1.583 41.298 2.548 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LEU A 66 0.817 39.338 0.331 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LEU A 66 2.029 42.665 3.068 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 LEU A 66 3.270 42.522 3.942 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 LEU A 66 2.292 43.618 1.907 1.00 0.00 C
|
| 557 |
+
ATOM 556 N THR A 67 -1.000 39.273 1.693 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA THR A 67 -1.458 37.960 1.255 1.00 0.00 C
|
| 559 |
+
ATOM 558 C THR A 67 -2.982 37.918 1.175 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB THR A 67 -0.961 36.850 2.202 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 67 -3.663 38.756 1.769 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG2 THR A 67 0.556 36.897 2.354 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 67 -1.565 37.024 3.490 1.00 0.00 O
|
| 564 |
+
ATOM 563 N VAL A 68 -3.495 36.937 0.490 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA VAL A 68 -4.935 36.717 0.420 1.00 0.00 C
|
| 566 |
+
ATOM 565 C VAL A 68 -5.462 36.307 1.795 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB VAL A 68 -5.295 35.643 -0.630 1.00 0.00 C
|
| 568 |
+
ATOM 567 O VAL A 68 -6.590 36.645 2.160 1.00 0.00 O
|
| 569 |
+
ATOM 568 CG1 VAL A 68 -6.737 35.170 -0.449 1.00 0.00 C
|
| 570 |
+
ATOM 569 CG2 VAL A 68 -5.081 36.185 -2.042 1.00 0.00 C
|
| 571 |
+
ATOM 570 N LYS A 69 -4.691 35.683 2.550 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA LYS A 69 -5.075 35.248 3.891 1.00 0.00 C
|
| 573 |
+
ATOM 572 C LYS A 69 -5.428 36.440 4.775 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB LYS A 69 -3.951 34.433 4.533 1.00 0.00 C
|
| 575 |
+
ATOM 574 O LYS A 69 -6.416 36.402 5.511 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG LYS A 69 -4.434 33.217 5.308 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD LYS A 69 -3.268 32.409 5.863 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE LYS A 69 -3.752 31.216 6.678 1.00 0.00 C
|
| 579 |
+
ATOM 578 NZ LYS A 69 -2.614 30.378 7.161 1.00 0.00 N
|
| 580 |
+
ATOM 579 N ASP A 70 -4.632 37.435 4.682 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ASP A 70 -4.895 38.655 5.439 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ASP A 70 -6.227 39.278 5.030 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ASP A 70 -3.761 39.663 5.243 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ASP A 70 -6.988 39.744 5.881 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ASP A 70 -2.463 39.232 5.905 1.00 0.00 C
|
| 586 |
+
ATOM 585 OD1 ASP A 70 -2.510 38.577 6.969 1.00 0.00 O
|
| 587 |
+
ATOM 586 OD2 ASP A 70 -1.385 39.552 5.359 1.00 0.00 O
|
| 588 |
+
ATOM 587 N TYR A 71 -6.473 39.319 3.766 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA TYR A 71 -7.722 39.818 3.203 1.00 0.00 C
|
| 590 |
+
ATOM 589 C TYR A 71 -8.907 38.989 3.682 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB TYR A 71 -7.663 39.809 1.671 1.00 0.00 C
|
| 592 |
+
ATOM 591 O TYR A 71 -9.897 39.536 4.173 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG TYR A 71 -8.994 40.068 1.011 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 TYR A 71 -9.809 39.015 0.602 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD2 TYR A 71 -9.441 41.367 0.794 1.00 0.00 C
|
| 596 |
+
ATOM 595 CE1 TYR A 71 -11.037 39.250 -0.009 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE2 TYR A 71 -10.667 41.615 0.184 1.00 0.00 C
|
| 598 |
+
ATOM 597 OH TYR A 71 -12.671 40.790 -0.817 1.00 0.00 O
|
| 599 |
+
ATOM 598 CZ TYR A 71 -11.457 40.551 -0.213 1.00 0.00 C
|
| 600 |
+
ATOM 599 N LEU A 72 -8.829 37.686 3.676 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA LEU A 72 -9.921 36.792 4.051 1.00 0.00 C
|
| 602 |
+
ATOM 601 C LEU A 72 -10.188 36.858 5.550 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB LEU A 72 -9.599 35.352 3.641 1.00 0.00 C
|
| 604 |
+
ATOM 603 O LEU A 72 -11.328 36.689 5.990 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG LEU A 72 -9.731 35.025 2.153 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 LEU A 72 -9.230 33.611 1.874 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD2 LEU A 72 -11.176 35.186 1.696 1.00 0.00 C
|
| 608 |
+
ATOM 607 N ARG A 73 -9.217 37.215 6.330 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA ARG A 73 -9.420 37.411 7.762 1.00 0.00 C
|
| 610 |
+
ATOM 609 C ARG A 73 -10.392 38.556 8.026 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB ARG A 73 -8.087 37.683 8.461 1.00 0.00 C
|
| 612 |
+
ATOM 611 O ARG A 73 -11.217 38.478 8.939 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG ARG A 73 -7.254 36.436 8.710 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD ARG A 73 -5.900 36.773 9.319 1.00 0.00 C
|
| 615 |
+
ATOM 614 NE ARG A 73 -5.036 35.598 9.395 1.00 0.00 N
|
| 616 |
+
ATOM 615 NH1 ARG A 73 -3.060 36.791 9.289 1.00 0.00 N
|
| 617 |
+
ATOM 616 NH2 ARG A 73 -3.018 34.504 9.453 1.00 0.00 N
|
| 618 |
+
ATOM 617 CZ ARG A 73 -3.706 35.634 9.379 1.00 0.00 C
|
| 619 |
+
ATOM 618 N ASP A 74 -10.281 39.598 7.230 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA ASP A 74 -11.198 40.719 7.408 1.00 0.00 C
|
| 621 |
+
ATOM 620 C ASP A 74 -12.598 40.368 6.906 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB ASP A 74 -10.676 41.961 6.684 1.00 0.00 C
|
| 623 |
+
ATOM 622 O ASP A 74 -13.597 40.804 7.482 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG ASP A 74 -9.599 42.694 7.464 1.00 0.00 C
|
| 625 |
+
ATOM 624 OD1 ASP A 74 -9.427 42.419 8.671 1.00 0.00 O
|
| 626 |
+
ATOM 625 OD2 ASP A 74 -8.919 43.556 6.866 1.00 0.00 O
|
| 627 |
+
ATOM 626 N ILE A 75 -12.703 39.548 5.863 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA ILE A 75 -13.994 39.030 5.422 1.00 0.00 C
|
| 629 |
+
ATOM 628 C ILE A 75 -14.610 38.174 6.525 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB ILE A 75 -13.858 38.210 4.119 1.00 0.00 C
|
| 631 |
+
ATOM 630 O ILE A 75 -15.795 38.314 6.841 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG1 ILE A 75 -13.270 39.078 3.001 1.00 0.00 C
|
| 633 |
+
ATOM 632 CG2 ILE A 75 -15.211 37.625 3.706 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD1 ILE A 75 -14.080 40.331 2.699 1.00 0.00 C
|
| 635 |
+
ATOM 634 N ASP A 76 -13.810 37.372 7.128 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ASP A 76 -14.267 36.556 8.249 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ASP A 76 -14.724 37.430 9.415 1.00 0.00 C
|
| 638 |
+
ATOM 637 CB ASP A 76 -13.158 35.606 8.708 1.00 0.00 C
|
| 639 |
+
ATOM 638 O ASP A 76 -15.697 37.104 10.098 1.00 0.00 O
|
| 640 |
+
ATOM 639 CG ASP A 76 -12.920 34.461 7.738 1.00 0.00 C
|
| 641 |
+
ATOM 640 OD1 ASP A 76 -13.831 34.129 6.950 1.00 0.00 O
|
| 642 |
+
ATOM 641 OD2 ASP A 76 -11.811 33.884 7.766 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 77 -14.023 38.452 9.655 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 77 -14.373 39.365 10.737 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 77 -15.743 39.991 10.500 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 77 -13.315 40.463 10.875 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 77 -16.547 40.105 11.429 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 77 -13.549 41.496 11.978 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 77 -13.642 40.809 13.336 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 77 -12.439 42.542 11.977 1.00 0.00 C
|
| 651 |
+
ATOM 650 N ILE A 78 -16.039 40.419 9.265 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ILE A 78 -17.359 40.942 8.928 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ILE A 78 -18.427 39.907 9.273 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ILE A 78 -17.451 41.329 7.435 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ILE A 78 -19.422 40.227 9.928 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 ILE A 78 -16.499 42.490 7.126 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 ILE A 78 -18.891 41.685 7.056 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD1 ILE A 78 -16.356 42.794 5.640 1.00 0.00 C
|
| 659 |
+
ATOM 658 N CYS A 79 -18.167 38.689 8.867 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA CYS A 79 -19.116 37.608 9.110 1.00 0.00 C
|
| 661 |
+
ATOM 660 C CYS A 79 -19.285 37.356 10.603 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB CYS A 79 -18.658 36.326 8.416 1.00 0.00 C
|
| 663 |
+
ATOM 662 O CYS A 79 -20.409 37.279 11.102 1.00 0.00 O
|
| 664 |
+
ATOM 663 SG CYS A 79 -19.797 34.940 8.622 1.00 0.00 S
|
| 665 |
+
ATOM 664 N SER A 80 -18.194 37.277 11.302 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 80 -18.243 36.989 12.733 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 80 -18.970 38.093 13.494 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 80 -16.831 36.818 13.294 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 80 -19.762 37.814 14.396 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 80 -16.868 36.611 14.696 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASN A 81 -18.690 39.331 13.241 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASN A 81 -19.403 40.452 13.845 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASN A 81 -20.909 40.340 13.627 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASN A 81 -18.883 41.780 13.292 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASN A 81 -21.691 40.540 14.558 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASN A 81 -17.508 42.135 13.824 1.00 0.00 C
|
| 677 |
+
ATOM 676 ND2 ASN A 81 -16.869 43.121 13.206 1.00 0.00 N
|
| 678 |
+
ATOM 677 OD1 ASN A 81 -17.024 41.528 14.782 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ALA A 82 -21.310 40.030 12.345 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ALA A 82 -22.724 39.900 11.999 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ALA A 82 -23.384 38.781 12.800 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ALA A 82 -22.884 39.642 10.502 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ALA A 82 -24.518 38.926 13.262 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LEU A 83 -22.708 37.709 12.966 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LEU A 83 -23.239 36.565 13.697 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LEU A 83 -23.313 36.861 15.192 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LEU A 83 -22.375 35.325 13.452 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LEU A 83 -24.242 36.420 15.871 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LEU A 83 -22.418 34.736 12.041 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD1 LEU A 83 -21.405 33.605 11.907 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD2 LEU A 83 -23.824 34.246 11.708 1.00 0.00 C
|
| 692 |
+
ATOM 691 N GLU A 84 -22.357 37.533 15.667 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 84 -22.311 37.877 17.085 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 84 -23.413 38.869 17.448 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 84 -20.942 38.452 17.454 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 84 -24.117 38.685 18.443 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 84 -20.792 38.784 18.932 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 84 -19.394 39.249 19.304 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 84 -19.175 39.640 20.474 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 84 -18.510 39.225 18.419 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 85 -23.595 39.908 16.670 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 85 -24.520 40.989 16.993 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 85 -25.964 40.562 16.754 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 85 -24.201 42.236 16.162 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 85 -26.878 41.039 17.431 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 85 -24.992 43.456 16.568 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 85 -26.083 43.885 15.815 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 85 -24.651 44.181 17.705 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 85 -26.815 45.008 16.184 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 85 -25.376 45.306 18.083 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 85 -27.174 46.825 17.689 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 85 -26.454 45.712 17.318 1.00 0.00 C
|
| 713 |
+
ATOM 712 N ASN A 86 -26.200 39.732 15.765 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA ASN A 86 -27.543 39.311 15.377 1.00 0.00 C
|
| 715 |
+
ATOM 714 C ASN A 86 -27.837 37.886 15.834 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB ASN A 86 -27.727 39.433 13.863 1.00 0.00 C
|
| 717 |
+
ATOM 716 O ASN A 86 -27.441 36.923 15.174 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG ASN A 86 -27.518 40.847 13.360 1.00 0.00 C
|
| 719 |
+
ATOM 718 ND2 ASN A 86 -26.318 41.131 12.869 1.00 0.00 N
|
| 720 |
+
ATOM 719 OD1 ASN A 86 -28.428 41.679 13.415 1.00 0.00 O
|
| 721 |
+
ATOM 720 N PRO A 87 -28.601 37.823 16.884 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 87 -28.953 36.483 17.357 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 87 -29.913 35.758 16.417 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 87 -29.614 36.748 18.712 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 87 -30.490 36.377 15.519 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 87 -30.227 38.105 18.578 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 87 -29.378 38.922 17.646 1.00 0.00 C
|
| 728 |
+
ATOM 727 N ASP A 88 -29.989 34.456 16.566 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA ASP A 88 -30.877 33.642 15.740 1.00 0.00 C
|
| 730 |
+
ATOM 729 C ASP A 88 -32.273 33.558 16.352 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB ASP A 88 -30.298 32.238 15.554 1.00 0.00 C
|
| 732 |
+
ATOM 731 O ASP A 88 -32.724 32.476 16.734 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG ASP A 88 -31.021 31.436 14.486 1.00 0.00 C
|
| 734 |
+
ATOM 733 OD1 ASP A 88 -31.802 32.023 13.706 1.00 0.00 O
|
| 735 |
+
ATOM 734 OD2 ASP A 88 -30.809 30.206 14.425 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ARG A 89 -32.910 34.698 16.421 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ARG A 89 -34.190 34.710 17.121 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ARG A 89 -35.296 35.265 16.231 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ARG A 89 -34.092 35.530 18.409 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ARG A 89 -36.394 34.708 16.174 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ARG A 89 -33.209 34.901 19.474 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD ARG A 89 -33.153 35.751 20.736 1.00 0.00 C
|
| 743 |
+
ATOM 742 NE ARG A 89 -32.314 35.139 21.762 1.00 0.00 N
|
| 744 |
+
ATOM 743 NH1 ARG A 89 -32.606 36.834 23.305 1.00 0.00 N
|
| 745 |
+
ATOM 744 NH2 ARG A 89 -31.295 35.025 23.817 1.00 0.00 N
|
| 746 |
+
ATOM 745 CZ ARG A 89 -32.074 35.667 22.959 1.00 0.00 C
|
| 747 |
+
ATOM 746 N ASP A 90 -35.081 36.362 15.586 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 90 -36.107 36.974 14.746 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 90 -35.731 36.885 13.268 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 90 -36.327 38.433 15.146 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 90 -34.569 36.648 12.931 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 90 -35.178 39.340 14.741 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 90 -34.858 39.418 13.535 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 90 -34.584 39.979 15.636 1.00 0.00 O
|
| 755 |
+
ATOM 754 N PRO A 91 -36.731 37.036 12.427 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PRO A 91 -36.498 36.859 10.992 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PRO A 91 -35.452 37.827 10.440 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PRO A 91 -37.872 37.132 10.376 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PRO A 91 -34.674 37.462 9.555 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PRO A 91 -38.850 36.754 11.442 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD PRO A 91 -38.252 37.089 12.778 1.00 0.00 C
|
| 762 |
+
ATOM 761 N GLY A 92 -35.432 39.033 10.834 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 92 -34.448 40.006 10.390 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 92 -33.023 39.610 10.730 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 92 -32.141 39.648 9.869 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ASP A 93 -32.821 39.219 11.985 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ASP A 93 -31.515 38.749 12.435 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ASP A 93 -31.071 37.519 11.646 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ASP A 93 -31.546 38.430 13.932 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ASP A 93 -29.926 37.443 11.198 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG ASP A 93 -31.603 39.673 14.802 1.00 0.00 C
|
| 772 |
+
ATOM 771 OD1 ASP A 93 -31.338 40.784 14.295 1.00 0.00 O
|
| 773 |
+
ATOM 772 OD2 ASP A 93 -31.913 39.540 16.005 1.00 0.00 O
|
| 774 |
+
ATOM 773 N ARG A 94 -31.968 36.673 11.437 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ARG A 94 -31.654 35.459 10.691 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ARG A 94 -31.242 35.787 9.260 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ARG A 94 -32.852 34.507 10.686 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ARG A 94 -30.321 35.172 8.718 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ARG A 94 -33.074 33.789 12.008 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD ARG A 94 -34.236 32.809 11.929 1.00 0.00 C
|
| 781 |
+
ATOM 780 NE ARG A 94 -34.753 32.478 13.254 1.00 0.00 N
|
| 782 |
+
ATOM 781 NH1 ARG A 94 -36.680 31.469 12.478 1.00 0.00 N
|
| 783 |
+
ATOM 782 NH2 ARG A 94 -36.277 31.599 14.731 1.00 0.00 N
|
| 784 |
+
ATOM 783 CZ ARG A 94 -35.903 31.849 13.484 1.00 0.00 C
|
| 785 |
+
ATOM 784 N LEU A 95 -31.902 36.736 8.618 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA LEU A 95 -31.570 37.129 7.253 1.00 0.00 C
|
| 787 |
+
ATOM 786 C LEU A 95 -30.160 37.705 7.181 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB LEU A 95 -32.580 38.152 6.729 1.00 0.00 C
|
| 789 |
+
ATOM 788 O LEU A 95 -29.390 37.363 6.281 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG LEU A 95 -32.352 38.662 5.305 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 LEU A 95 -32.359 37.500 4.318 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 LEU A 95 -33.409 39.695 4.931 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ILE A 96 -29.767 38.533 8.117 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 96 -28.436 39.129 8.154 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 96 -27.388 38.036 8.355 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 96 -28.323 40.191 9.270 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 96 -26.359 38.023 7.676 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 96 -29.221 41.393 8.956 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 96 -26.867 40.629 9.454 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 96 -29.307 42.413 10.083 1.00 0.00 C
|
| 801 |
+
ATOM 800 N ARG A 97 -27.653 37.114 9.255 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA ARG A 97 -26.749 35.993 9.492 1.00 0.00 C
|
| 803 |
+
ATOM 802 C ARG A 97 -26.545 35.176 8.220 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB ARG A 97 -27.285 35.097 10.609 1.00 0.00 C
|
| 805 |
+
ATOM 804 O ARG A 97 -25.412 34.852 7.859 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG ARG A 97 -27.289 35.755 11.979 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD ARG A 97 -28.022 34.909 13.011 1.00 0.00 C
|
| 808 |
+
ATOM 807 NE ARG A 97 -27.380 33.613 13.201 1.00 0.00 N
|
| 809 |
+
ATOM 808 NH1 ARG A 97 -25.728 34.406 14.607 1.00 0.00 N
|
| 810 |
+
ATOM 809 NH2 ARG A 97 -25.802 32.181 14.057 1.00 0.00 N
|
| 811 |
+
ATOM 810 CZ ARG A 97 -26.304 33.402 13.954 1.00 0.00 C
|
| 812 |
+
ATOM 811 N HIS A 98 -27.624 34.883 7.510 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA HIS A 98 -27.544 34.150 6.252 1.00 0.00 C
|
| 814 |
+
ATOM 813 C HIS A 98 -26.711 34.910 5.224 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB HIS A 98 -28.945 33.884 5.697 1.00 0.00 C
|
| 816 |
+
ATOM 815 O HIS A 98 -25.878 34.317 4.535 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG HIS A 98 -29.578 32.641 6.239 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 HIS A 98 -30.755 32.449 6.880 1.00 0.00 C
|
| 819 |
+
ATOM 818 ND1 HIS A 98 -28.981 31.402 6.148 1.00 0.00 N
|
| 820 |
+
ATOM 819 CE1 HIS A 98 -29.767 30.499 6.711 1.00 0.00 C
|
| 821 |
+
ATOM 820 NE2 HIS A 98 -30.849 31.108 7.163 1.00 0.00 N
|
| 822 |
+
ATOM 821 N ARG A 99 -26.900 36.172 5.125 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA ARG A 99 -26.153 36.999 4.183 1.00 0.00 C
|
| 824 |
+
ATOM 823 C ARG A 99 -24.671 37.038 4.543 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB ARG A 99 -26.720 38.420 4.147 1.00 0.00 C
|
| 826 |
+
ATOM 825 O ARG A 99 -23.812 37.037 3.658 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG ARG A 99 -28.078 38.524 3.470 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD ARG A 99 -28.674 39.917 3.614 1.00 0.00 C
|
| 829 |
+
ATOM 828 NE ARG A 99 -29.952 40.031 2.918 1.00 0.00 N
|
| 830 |
+
ATOM 829 NH1 ARG A 99 -30.578 41.997 3.955 1.00 0.00 N
|
| 831 |
+
ATOM 830 NH2 ARG A 99 -31.961 41.022 2.409 1.00 0.00 N
|
| 832 |
+
ATOM 831 CZ ARG A 99 -30.828 41.016 3.095 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 100 -24.362 37.059 5.801 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 100 -22.970 37.056 6.244 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 100 -22.270 35.761 5.845 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 100 -22.893 37.256 7.756 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 100 -21.165 35.788 5.298 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 101 -22.959 34.675 6.096 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 101 -22.405 33.388 5.693 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 101 -22.234 33.316 4.180 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 101 -23.302 32.245 6.169 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 101 -21.199 32.864 3.689 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 101 -23.387 32.087 7.967 1.00 0.00 S
|
| 844 |
+
ATOM 843 N ALA A 102 -23.152 33.784 3.430 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ALA A 102 -23.085 33.798 1.972 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ALA A 102 -21.946 34.689 1.484 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ALA A 102 -24.412 34.267 1.381 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ALA A 102 -21.270 34.364 0.504 1.00 0.00 O
|
| 849 |
+
ATOM 848 N LEU A 103 -21.749 35.848 2.097 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 103 -20.639 36.738 1.772 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 103 -19.305 36.008 1.890 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 103 -20.648 37.963 2.690 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 103 -18.498 36.027 0.957 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 103 -19.474 38.932 2.539 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 103 -19.545 39.645 1.192 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 103 -19.460 39.939 3.684 1.00 0.00 C
|
| 857 |
+
ATOM 856 N ARG A 104 -19.096 35.378 3.016 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ARG A 104 -17.875 34.617 3.259 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ARG A 104 -17.677 33.543 2.195 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ARG A 104 -17.906 33.979 4.650 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ARG A 104 -16.625 33.483 1.555 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ARG A 104 -16.638 33.222 5.009 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD ARG A 104 -16.798 32.434 6.302 1.00 0.00 C
|
| 864 |
+
ATOM 863 NE ARG A 104 -17.703 31.300 6.134 1.00 0.00 N
|
| 865 |
+
ATOM 864 NH1 ARG A 104 -17.998 30.934 8.395 1.00 0.00 N
|
| 866 |
+
ATOM 865 NH2 ARG A 104 -19.062 29.599 6.865 1.00 0.00 N
|
| 867 |
+
ATOM 866 CZ ARG A 104 -18.252 30.614 7.131 1.00 0.00 C
|
| 868 |
+
ATOM 867 N ASP A 105 -18.712 32.757 1.987 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASP A 105 -18.623 31.660 1.028 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASP A 105 -18.324 32.180 -0.376 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASP A 105 -19.919 30.846 1.023 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASP A 105 -17.533 31.584 -1.109 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASP A 105 -20.098 30.007 2.275 1.00 0.00 C
|
| 874 |
+
ATOM 873 OD1 ASP A 105 -19.113 29.800 3.017 1.00 0.00 O
|
| 875 |
+
ATOM 874 OD2 ASP A 105 -21.233 29.546 2.522 1.00 0.00 O
|
| 876 |
+
ATOM 875 N THR A 106 -18.909 33.204 -0.764 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA THR A 106 -18.711 33.782 -2.089 1.00 0.00 C
|
| 878 |
+
ATOM 877 C THR A 106 -17.284 34.299 -2.246 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB THR A 106 -19.707 34.926 -2.354 1.00 0.00 C
|
| 880 |
+
ATOM 879 O THR A 106 -16.631 34.037 -3.259 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG2 THR A 106 -19.526 35.499 -3.756 1.00 0.00 C
|
| 882 |
+
ATOM 881 OG1 THR A 106 -21.044 34.429 -2.222 1.00 0.00 O
|
| 883 |
+
ATOM 882 N ALA A 107 -16.796 34.999 -1.271 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA ALA A 107 -15.421 35.495 -1.309 1.00 0.00 C
|
| 885 |
+
ATOM 884 C ALA A 107 -14.429 34.344 -1.450 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB ALA A 107 -15.115 36.306 -0.052 1.00 0.00 C
|
| 887 |
+
ATOM 886 O ALA A 107 -13.556 34.374 -2.321 1.00 0.00 O
|
| 888 |
+
ATOM 887 N TYR A 108 -14.594 33.314 -0.634 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA TYR A 108 -13.716 32.149 -0.673 1.00 0.00 C
|
| 890 |
+
ATOM 889 C TYR A 108 -13.803 31.446 -2.023 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB TYR A 108 -14.073 31.170 0.450 1.00 0.00 C
|
| 892 |
+
ATOM 891 O TYR A 108 -12.786 31.013 -2.569 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG TYR A 108 -13.393 31.476 1.762 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD1 TYR A 108 -12.385 30.652 2.256 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD2 TYR A 108 -13.757 32.591 2.510 1.00 0.00 C
|
| 896 |
+
ATOM 895 CE1 TYR A 108 -11.756 30.929 3.465 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE2 TYR A 108 -13.136 32.878 3.721 1.00 0.00 C
|
| 898 |
+
ATOM 897 OH TYR A 108 -11.520 32.322 5.387 1.00 0.00 O
|
| 899 |
+
ATOM 898 CZ TYR A 108 -12.138 32.043 4.189 1.00 0.00 C
|
| 900 |
+
ATOM 899 N ALA A 109 -14.976 31.334 -2.554 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA ALA A 109 -15.167 30.668 -3.840 1.00 0.00 C
|
| 902 |
+
ATOM 901 C ALA A 109 -14.475 31.433 -4.964 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB ALA A 109 -16.656 30.514 -4.142 1.00 0.00 C
|
| 904 |
+
ATOM 903 O ALA A 109 -13.788 30.839 -5.797 1.00 0.00 O
|
| 905 |
+
ATOM 904 N ILE A 110 -14.650 32.726 -5.008 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA ILE A 110 -14.030 33.555 -6.036 1.00 0.00 C
|
| 907 |
+
ATOM 906 C ILE A 110 -12.512 33.398 -5.980 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB ILE A 110 -14.420 35.041 -5.874 1.00 0.00 C
|
| 909 |
+
ATOM 908 O ILE A 110 -11.866 33.176 -7.007 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG1 ILE A 110 -15.912 35.238 -6.171 1.00 0.00 C
|
| 911 |
+
ATOM 910 CG2 ILE A 110 -13.560 35.928 -6.781 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 ILE A 110 -16.454 36.595 -5.746 1.00 0.00 C
|
| 913 |
+
ATOM 912 N ILE A 111 -11.984 33.515 -4.795 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ILE A 111 -10.538 33.435 -4.613 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ILE A 111 -10.038 32.062 -5.056 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ILE A 111 -10.138 33.703 -3.144 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ILE A 111 -9.063 31.962 -5.804 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG1 ILE A 111 -10.303 35.190 -2.809 1.00 0.00 C
|
| 919 |
+
ATOM 918 CG2 ILE A 111 -8.702 33.239 -2.883 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 ILE A 111 -10.080 35.522 -1.340 1.00 0.00 C
|
| 921 |
+
ATOM 920 N LYS A 112 -10.689 31.054 -4.609 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA LYS A 112 -10.299 29.690 -4.953 1.00 0.00 C
|
| 923 |
+
ATOM 922 C LYS A 112 -10.328 29.475 -6.464 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB LYS A 112 -11.215 28.678 -4.263 1.00 0.00 C
|
| 925 |
+
ATOM 924 O LYS A 112 -9.442 28.823 -7.021 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG LYS A 112 -10.843 27.226 -4.526 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD LYS A 112 -11.812 26.269 -3.844 1.00 0.00 C
|
| 928 |
+
ATOM 927 CE LYS A 112 -11.488 24.818 -4.169 1.00 0.00 C
|
| 929 |
+
ATOM 928 NZ LYS A 112 -12.470 23.877 -3.549 1.00 0.00 N
|
| 930 |
+
ATOM 929 N GLU A 113 -11.244 29.990 -7.125 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA GLU A 113 -11.450 29.777 -8.553 1.00 0.00 C
|
| 932 |
+
ATOM 931 C GLU A 113 -10.500 30.638 -9.383 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB GLU A 113 -12.901 30.075 -8.938 1.00 0.00 C
|
| 934 |
+
ATOM 933 O GLU A 113 -10.057 30.226 -10.457 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG GLU A 113 -13.878 28.974 -8.552 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD GLU A 113 -15.330 29.343 -8.809 1.00 0.00 C
|
| 937 |
+
ATOM 936 OE1 GLU A 113 -16.235 28.624 -8.325 1.00 0.00 O
|
| 938 |
+
ATOM 937 OE2 GLU A 113 -15.567 30.358 -9.501 1.00 0.00 O
|
| 939 |
+
ATOM 938 N GLU A 114 -10.208 31.781 -8.892 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA GLU A 114 -9.600 32.757 -9.793 1.00 0.00 C
|
| 941 |
+
ATOM 940 C GLU A 114 -8.143 33.019 -9.419 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB GLU A 114 -10.390 34.067 -9.778 1.00 0.00 C
|
| 943 |
+
ATOM 942 O GLU A 114 -7.377 33.552 -10.226 1.00 0.00 O
|
| 944 |
+
ATOM 943 CG GLU A 114 -11.776 33.956 -10.397 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD GLU A 114 -12.500 35.290 -10.492 1.00 0.00 C
|
| 946 |
+
ATOM 945 OE1 GLU A 114 -13.708 35.303 -10.823 1.00 0.00 O
|
| 947 |
+
ATOM 946 OE2 GLU A 114 -11.854 36.330 -10.234 1.00 0.00 O
|
| 948 |
+
ATOM 947 N LEU A 115 -7.749 32.730 -8.236 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA LEU A 115 -6.377 33.037 -7.849 1.00 0.00 C
|
| 950 |
+
ATOM 949 C LEU A 115 -5.445 31.879 -8.189 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB LEU A 115 -6.299 33.349 -6.353 1.00 0.00 C
|
| 952 |
+
ATOM 951 O LEU A 115 -5.704 30.735 -7.809 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG LEU A 115 -4.974 33.924 -5.848 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 LEU A 115 -4.765 35.332 -6.396 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 LEU A 115 -4.939 33.926 -4.323 1.00 0.00 C
|
| 956 |
+
ATOM 955 N ASP A 116 -4.362 32.168 -8.822 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA ASP A 116 -3.295 31.211 -9.101 1.00 0.00 C
|
| 958 |
+
ATOM 957 C ASP A 116 -2.559 30.821 -7.821 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB ASP A 116 -2.308 31.787 -10.119 1.00 0.00 C
|
| 960 |
+
ATOM 959 O ASP A 116 -2.070 31.686 -7.091 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG ASP A 116 -1.213 30.808 -10.503 1.00 0.00 C
|
| 962 |
+
ATOM 961 OD1 ASP A 116 -0.099 30.889 -9.942 1.00 0.00 O
|
| 963 |
+
ATOM 962 OD2 ASP A 116 -1.465 29.949 -11.375 1.00 0.00 O
|
| 964 |
+
ATOM 963 N GLU A 117 -2.438 29.558 -7.613 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA GLU A 117 -1.835 29.066 -6.378 1.00 0.00 C
|
| 966 |
+
ATOM 965 C GLU A 117 -0.359 29.442 -6.298 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB GLU A 117 -1.998 27.548 -6.267 1.00 0.00 C
|
| 968 |
+
ATOM 967 O GLU A 117 0.158 29.723 -5.214 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG GLU A 117 -3.422 27.101 -5.973 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD GLU A 117 -3.564 25.593 -5.842 1.00 0.00 C
|
| 971 |
+
ATOM 970 OE1 GLU A 117 -4.698 25.105 -5.637 1.00 0.00 O
|
| 972 |
+
ATOM 971 OE2 GLU A 117 -2.531 24.893 -5.946 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ASP A 118 0.319 29.361 -7.402 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 118 1.728 29.746 -7.424 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 118 1.901 31.215 -7.047 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 118 2.333 29.482 -8.804 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 118 2.865 31.577 -6.369 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 118 2.492 28.003 -9.109 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 118 2.502 27.183 -8.165 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 118 2.612 27.654 -10.303 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 119 1.034 32.012 -7.503 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 119 1.066 33.435 -7.184 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 119 0.869 33.660 -5.691 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 119 -0.010 34.188 -7.975 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 119 1.576 34.465 -5.080 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 119 -0.039 35.667 -7.701 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 119 -1.043 36.223 -6.917 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 119 0.936 36.503 -8.229 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 119 -1.073 37.592 -6.662 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 119 0.913 37.872 -7.979 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 119 -0.094 38.414 -7.196 1.00 0.00 C
|
| 992 |
+
ATOM 991 N GLU A 120 -0.124 32.997 -5.096 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA GLU A 120 -0.359 33.109 -3.659 1.00 0.00 C
|
| 994 |
+
ATOM 993 C GLU A 120 0.877 32.695 -2.865 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB GLU A 120 -1.561 32.257 -3.242 1.00 0.00 C
|
| 996 |
+
ATOM 995 O GLU A 120 1.264 33.374 -1.912 1.00 0.00 O
|
| 997 |
+
ATOM 996 CG GLU A 120 -1.893 32.346 -1.760 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD GLU A 120 -3.120 31.538 -1.370 1.00 0.00 C
|
| 999 |
+
ATOM 998 OE1 GLU A 120 -3.597 31.674 -0.220 1.00 0.00 O
|
| 1000 |
+
ATOM 999 OE2 GLU A 120 -3.609 30.761 -2.221 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N GLN A 121 1.479 31.622 -3.255 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA GLN A 121 2.687 31.149 -2.586 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C GLN A 121 3.808 32.180 -2.684 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB GLN A 121 3.145 29.818 -3.185 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O GLN A 121 4.552 32.388 -1.722 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG GLN A 121 4.229 29.120 -2.373 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD GLN A 121 3.683 28.003 -1.504 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 NE2 GLN A 121 4.440 27.626 -0.478 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 OE1 GLN A 121 2.591 27.484 -1.750 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N LEU A 122 3.931 32.771 -3.811 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA LEU A 122 4.926 33.821 -4.002 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C LEU A 122 4.696 34.972 -3.029 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB LEU A 122 4.890 34.338 -5.442 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O LEU A 122 5.639 35.458 -2.401 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG LEU A 122 5.821 35.507 -5.766 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD1 LEU A 122 7.272 35.115 -5.512 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CD2 LEU A 122 5.628 35.961 -7.209 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N CYS A 123 3.448 35.461 -2.871 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA CYS A 123 3.109 36.519 -1.927 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C CYS A 123 3.516 36.137 -0.508 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB CYS A 123 1.612 36.820 -1.974 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O CYS A 123 4.096 36.947 0.215 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 SG CYS A 123 1.073 37.595 -3.514 1.00 0.00 S
|
| 1024 |
+
ATOM 1023 N GLU A 124 3.275 34.905 -0.145 1.00 0.00 N
|
| 1025 |
+
ATOM 1024 CA GLU A 124 3.602 34.424 1.194 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 C GLU A 124 5.111 34.410 1.421 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CB GLU A 124 3.023 33.025 1.420 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 O GLU A 124 5.586 34.806 2.488 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 CG GLU A 124 1.507 33.001 1.546 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CD GLU A 124 0.939 31.597 1.690 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 OE1 GLU A 124 -0.272 31.458 1.974 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 OE2 GLU A 124 1.713 30.629 1.518 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 N GLU A 125 5.776 33.971 0.437 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLU A 125 7.231 33.904 0.540 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLU A 125 7.839 35.296 0.684 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CB GLU A 125 7.824 33.195 -0.681 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 O GLU A 125 8.763 35.497 1.475 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 CG GLU A 125 7.572 31.695 -0.702 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CD GLU A 125 8.000 31.033 -2.003 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OE1 GLU A 125 7.805 29.806 -2.153 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OE2 GLU A 125 8.537 31.748 -2.879 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N ILE A 126 7.368 36.219 -0.077 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA ILE A 126 7.862 37.589 -0.004 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C ILE A 126 7.581 38.166 1.382 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB ILE A 126 7.223 38.479 -1.094 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O ILE A 126 8.449 38.802 1.984 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG1 ILE A 126 7.713 38.056 -2.483 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CG2 ILE A 126 7.526 39.956 -0.831 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD1 ILE A 126 6.934 38.684 -3.632 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N GLN A 127 6.377 37.922 1.861 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA GLN A 127 6.019 38.419 3.186 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C GLN A 127 6.942 37.844 4.257 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB GLN A 127 4.563 38.082 3.511 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O GLN A 127 7.390 38.566 5.150 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG GLN A 127 4.082 38.649 4.840 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD GLN A 127 2.643 38.281 5.148 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 NE2 GLN A 127 2.007 39.057 6.018 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 OE1 GLN A 127 2.108 37.307 4.610 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 N GLU A 128 7.255 36.583 4.150 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA GLU A 128 8.080 35.901 5.143 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C GLU A 128 9.526 36.388 5.085 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB GLU A 128 8.027 34.385 4.938 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O GLU A 128 10.242 36.342 6.088 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG GLU A 128 6.707 33.755 5.358 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD GLU A 128 6.599 32.285 4.985 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OE1 GLU A 128 5.549 31.663 5.263 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 OE2 GLU A 128 7.573 31.751 4.409 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 129 9.992 36.816 3.971 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 129 11.378 37.227 3.777 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 129 11.601 38.660 4.249 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 129 11.773 37.100 2.305 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 129 12.742 39.114 4.352 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 129 11.140 38.100 1.526 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N ARG A 130 10.682 39.422 4.501 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 130 10.799 40.811 4.936 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 130 11.061 40.895 6.435 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 130 9.533 41.594 4.580 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 130 11.795 41.772 6.895 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 130 9.425 41.954 3.107 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 130 8.225 42.849 2.832 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 130 8.204 43.311 1.446 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 130 6.929 45.189 1.876 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 130 7.634 44.740 -0.258 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 130 7.590 44.413 1.024 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OXT ARG A 130 10.338 39.950 6.567 1.00 0.00 O
|
| 1086 |
+
TER 1085 ARG A 130
|
| 1087 |
+
END
|
6s56/6s56_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1087 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N SER A 1 12.215 46.453 -3.520 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 12.635 46.349 -4.914 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 11.467 46.591 -5.863 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 13.250 44.977 -5.188 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 10.307 46.578 -5.445 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 12.249 44.041 -5.554 1.00 0.00 O
|
| 8 |
+
ATOM 7 N MET A 2 11.649 47.186 -7.083 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA MET A 2 10.626 47.406 -8.101 1.00 0.00 C
|
| 10 |
+
ATOM 9 C MET A 2 9.784 46.151 -8.306 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB MET A 2 11.266 47.830 -9.425 1.00 0.00 C
|
| 12 |
+
ATOM 11 O MET A 2 8.572 46.238 -8.514 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG MET A 2 10.343 48.641 -10.319 1.00 0.00 C
|
| 14 |
+
ATOM 13 SD MET A 2 11.178 49.225 -11.845 1.00 0.00 S
|
| 15 |
+
ATOM 14 CE MET A 2 12.437 50.314 -11.124 1.00 0.00 C
|
| 16 |
+
ATOM 15 N GLN A 3 10.363 44.991 -8.216 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLN A 3 9.643 43.732 -8.380 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLN A 3 8.666 43.503 -7.230 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB GLN A 3 10.622 42.561 -8.477 1.00 0.00 C
|
| 20 |
+
ATOM 19 O GLN A 3 7.551 43.022 -7.441 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG GLN A 3 9.974 41.252 -8.908 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLN A 3 10.985 40.223 -9.377 1.00 0.00 C
|
| 23 |
+
ATOM 22 NE2 GLN A 3 10.496 39.074 -9.832 1.00 0.00 N
|
| 24 |
+
ATOM 23 OE1 GLN A 3 12.197 40.458 -9.330 1.00 0.00 O
|
| 25 |
+
ATOM 24 N GLU A 4 9.052 43.839 -6.045 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA GLU A 4 8.166 43.727 -4.891 1.00 0.00 C
|
| 27 |
+
ATOM 26 C GLU A 4 6.953 44.642 -5.037 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB GLU A 4 8.919 44.054 -3.599 1.00 0.00 C
|
| 29 |
+
ATOM 28 O GLU A 4 5.822 44.229 -4.770 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG GLU A 4 9.950 43.005 -3.207 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD GLU A 4 10.741 43.378 -1.963 1.00 0.00 C
|
| 32 |
+
ATOM 31 OE1 GLU A 4 10.481 44.454 -1.379 1.00 0.00 O
|
| 33 |
+
ATOM 32 OE2 GLU A 4 11.628 42.588 -1.571 1.00 0.00 O
|
| 34 |
+
ATOM 33 N GLU A 5 7.202 45.833 -5.443 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA GLU A 5 6.109 46.785 -5.626 1.00 0.00 C
|
| 36 |
+
ATOM 35 C GLU A 5 5.142 46.311 -6.708 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB GLU A 5 6.655 48.170 -5.979 1.00 0.00 C
|
| 38 |
+
ATOM 37 O GLU A 5 3.926 46.448 -6.564 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG GLU A 5 5.600 49.266 -5.975 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD GLU A 5 4.869 49.391 -4.649 1.00 0.00 C
|
| 41 |
+
ATOM 40 OE1 GLU A 5 5.446 49.022 -3.601 1.00 0.00 O
|
| 42 |
+
ATOM 41 OE2 GLU A 5 3.709 49.860 -4.657 1.00 0.00 O
|
| 43 |
+
ATOM 42 N ASP A 6 5.711 45.727 -7.725 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 4.869 45.200 -8.794 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 3.994 44.054 -8.289 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 5.727 44.728 -9.970 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 2.825 43.948 -8.663 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 6.283 45.874 -10.796 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 5.801 47.019 -10.654 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 7.211 45.631 -11.597 1.00 0.00 O
|
| 51 |
+
ATOM 50 N THR A 7 4.541 43.243 -7.494 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA THR A 7 3.808 42.118 -6.924 1.00 0.00 C
|
| 53 |
+
ATOM 52 C THR A 7 2.658 42.609 -6.050 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB THR A 7 4.735 41.209 -6.095 1.00 0.00 C
|
| 55 |
+
ATOM 54 O THR A 7 1.527 42.138 -6.180 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG2 THR A 7 3.960 40.051 -5.476 1.00 0.00 C
|
| 57 |
+
ATOM 56 OG1 THR A 7 5.762 40.682 -6.945 1.00 0.00 O
|
| 58 |
+
ATOM 57 N PHE A 8 2.926 43.539 -5.186 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA PHE A 8 1.887 44.019 -4.282 1.00 0.00 C
|
| 60 |
+
ATOM 59 C PHE A 8 0.857 44.853 -5.035 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB PHE A 8 2.501 44.846 -3.147 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PHE A 8 -0.318 44.882 -4.662 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG PHE A 8 3.271 44.025 -2.147 1.00 0.00 C
|
| 64 |
+
ATOM 63 CD1 PHE A 8 2.748 42.838 -1.650 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD2 PHE A 8 4.521 44.442 -1.705 1.00 0.00 C
|
| 66 |
+
ATOM 65 CE1 PHE A 8 3.458 42.077 -0.726 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE2 PHE A 8 5.237 43.687 -0.781 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ PHE A 8 4.703 42.505 -0.292 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ARG A 9 1.306 45.542 -6.061 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 0.340 46.225 -6.915 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -0.641 45.234 -7.533 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 1.054 47.010 -8.016 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -1.849 45.478 -7.553 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 0.118 47.797 -8.919 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 0.883 48.620 -9.946 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 1.600 47.769 -10.892 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 2.665 49.511 -11.971 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 3.029 47.349 -12.640 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 2.430 48.212 -11.832 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 10 -0.154 44.151 -8.006 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 -1.007 43.114 -8.580 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 -1.958 42.540 -7.534 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 -0.157 41.995 -9.188 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 -3.124 42.270 -7.829 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 0.511 42.376 -10.502 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 1.414 41.284 -11.053 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 1.409 40.158 -10.506 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 2.133 41.557 -12.040 1.00 0.00 O
|
| 89 |
+
ATOM 88 N LEU A 11 -1.438 42.321 -6.374 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA LEU A 11 -2.274 41.844 -5.277 1.00 0.00 C
|
| 91 |
+
ATOM 90 C LEU A 11 -3.397 42.833 -4.981 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB LEU A 11 -1.432 41.619 -4.019 1.00 0.00 C
|
| 93 |
+
ATOM 92 O LEU A 11 -4.555 42.437 -4.836 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG LEU A 11 -2.189 41.182 -2.765 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 LEU A 11 -2.883 39.845 -3.003 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 LEU A 11 -1.244 41.094 -1.571 1.00 0.00 C
|
| 97 |
+
ATOM 96 N ARG A 12 -3.152 44.095 -4.881 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 -4.163 45.100 -4.566 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 -5.233 45.158 -5.651 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 -3.518 46.476 -4.392 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 -6.424 45.262 -5.350 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 -2.732 46.628 -3.098 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 -2.370 48.082 -2.827 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 -1.507 48.627 -3.871 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 0.455 47.819 -2.957 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 0.504 49.026 -4.905 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 -0.184 48.489 -3.908 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ILE A 13 -4.750 45.050 -6.880 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ILE A 13 -5.698 45.044 -7.989 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ILE A 13 -6.632 43.842 -7.863 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ILE A 13 -4.970 45.015 -9.353 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ILE A 13 -7.844 43.968 -8.052 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG1 ILE A 13 -4.284 46.360 -9.619 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG2 ILE A 13 -5.948 44.667 -10.480 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD1 ILE A 13 -3.344 46.349 -10.818 1.00 0.00 C
|
| 116 |
+
ATOM 115 N PHE A 14 -6.073 42.751 -7.518 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 14 -6.851 41.528 -7.355 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 14 -7.861 41.676 -6.225 1.00 0.00 C
|
| 119 |
+
ATOM 118 CB PHE A 14 -5.929 40.334 -7.084 1.00 0.00 C
|
| 120 |
+
ATOM 119 O PHE A 14 -9.045 41.380 -6.401 1.00 0.00 O
|
| 121 |
+
ATOM 120 CG PHE A 14 -6.663 39.054 -6.795 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 14 -7.270 38.337 -7.819 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 14 -6.748 38.566 -5.497 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 14 -7.951 37.151 -7.553 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 14 -7.425 37.381 -5.224 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 14 -8.028 36.676 -6.254 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 15 -7.450 42.132 -5.118 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 15 -8.315 42.265 -3.951 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 15 -9.392 43.316 -4.189 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 15 -7.491 42.632 -2.713 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 15 -10.534 43.149 -3.755 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 15 -6.479 41.590 -2.237 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 15 -5.742 42.093 -1.000 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 15 -7.172 40.263 -1.950 1.00 0.00 C
|
| 135 |
+
ATOM 134 N ARG A 16 -9.068 44.422 -4.886 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ARG A 16 -10.075 45.416 -5.243 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ARG A 16 -11.173 44.797 -6.102 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ARG A 16 -9.433 46.592 -5.982 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ARG A 16 -12.357 45.075 -5.900 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ARG A 16 -8.875 47.666 -5.062 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD ARG A 16 -8.286 48.831 -5.846 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE ARG A 16 -7.738 49.854 -4.961 1.00 0.00 N
|
| 143 |
+
ATOM 142 NH1 ARG A 16 -5.745 50.074 -6.109 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 16 -6.144 51.344 -4.242 1.00 0.00 N
|
| 145 |
+
ATOM 144 CZ ARG A 16 -6.544 50.422 -5.106 1.00 0.00 C
|
| 146 |
+
ATOM 145 N ASN A 17 -10.725 44.001 -7.012 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA ASN A 17 -11.696 43.360 -7.892 1.00 0.00 C
|
| 148 |
+
ATOM 147 C ASN A 17 -12.615 42.417 -7.121 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB ASN A 17 -10.986 42.605 -9.018 1.00 0.00 C
|
| 150 |
+
ATOM 149 O ASN A 17 -13.829 42.415 -7.333 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG ASN A 17 -10.430 43.532 -10.082 1.00 0.00 C
|
| 152 |
+
ATOM 151 ND2 ASN A 17 -9.407 43.072 -10.793 1.00 0.00 N
|
| 153 |
+
ATOM 152 OD1 ASN A 17 -10.915 44.651 -10.263 1.00 0.00 O
|
| 154 |
+
ATOM 153 N VAL A 18 -12.041 41.644 -6.222 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA VAL A 18 -12.840 40.741 -5.400 1.00 0.00 C
|
| 156 |
+
ATOM 155 C VAL A 18 -13.833 41.546 -4.564 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB VAL A 18 -11.950 39.875 -4.479 1.00 0.00 C
|
| 158 |
+
ATOM 157 O VAL A 18 -15.025 41.230 -4.532 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 VAL A 18 -12.808 39.031 -3.538 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 VAL A 18 -11.031 38.984 -5.313 1.00 0.00 C
|
| 161 |
+
ATOM 160 N THR A 19 -13.385 42.618 -3.960 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA THR A 19 -14.227 43.409 -3.070 1.00 0.00 C
|
| 163 |
+
ATOM 162 C THR A 19 -15.322 44.126 -3.855 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB THR A 19 -13.396 44.441 -2.285 1.00 0.00 C
|
| 165 |
+
ATOM 164 O THR A 19 -16.466 44.208 -3.402 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG2 THR A 19 -14.240 45.134 -1.221 1.00 0.00 C
|
| 167 |
+
ATOM 166 OG1 THR A 19 -12.296 43.777 -1.650 1.00 0.00 O
|
| 168 |
+
ATOM 167 N HIS A 20 -14.979 44.592 -5.024 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA HIS A 20 -15.975 45.231 -5.877 1.00 0.00 C
|
| 170 |
+
ATOM 169 C HIS A 20 -17.095 44.261 -6.238 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB HIS A 20 -15.322 45.775 -7.149 1.00 0.00 C
|
| 172 |
+
ATOM 171 O HIS A 20 -18.273 44.625 -6.202 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG HIS A 20 -16.259 46.547 -8.022 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 HIS A 20 -16.797 46.250 -9.228 1.00 0.00 C
|
| 175 |
+
ATOM 174 ND1 HIS A 20 -16.743 47.790 -7.677 1.00 0.00 N
|
| 176 |
+
ATOM 175 CE1 HIS A 20 -17.543 48.225 -8.635 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE2 HIS A 20 -17.592 47.310 -9.589 1.00 0.00 N
|
| 178 |
+
ATOM 177 N ARG A 21 -16.742 43.059 -6.558 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ARG A 21 -17.737 42.049 -6.908 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ARG A 21 -18.647 41.744 -5.724 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ARG A 21 -17.055 40.767 -7.390 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ARG A 21 -19.845 41.512 -5.899 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ARG A 21 -16.407 40.891 -8.760 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD ARG A 21 -15.617 39.642 -9.125 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE ARG A 21 -16.490 38.485 -9.301 1.00 0.00 N
|
| 186 |
+
ATOM 185 NH1 ARG A 21 -14.797 37.042 -9.925 1.00 0.00 N
|
| 187 |
+
ATOM 186 NH2 ARG A 21 -16.961 36.294 -9.805 1.00 0.00 N
|
| 188 |
+
ATOM 187 CZ ARG A 21 -16.081 37.276 -9.676 1.00 0.00 C
|
| 189 |
+
ATOM 188 N LEU A 22 -18.102 41.715 -4.532 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA LEU A 22 -18.915 41.529 -3.336 1.00 0.00 C
|
| 191 |
+
ATOM 190 C LEU A 22 -19.827 42.729 -3.105 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB LEU A 22 -18.023 41.308 -2.111 1.00 0.00 C
|
| 193 |
+
ATOM 192 O LEU A 22 -21.011 42.566 -2.804 1.00 0.00 O
|
| 194 |
+
ATOM 193 CG LEU A 22 -17.120 40.073 -2.143 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD1 LEU A 22 -16.153 40.094 -0.965 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD2 LEU A 22 -17.957 38.799 -2.134 1.00 0.00 C
|
| 197 |
+
ATOM 196 N ALA A 23 -19.309 43.944 -3.295 1.00 0.00 N
|
| 198 |
+
ATOM 197 CA ALA A 23 -20.017 45.173 -2.949 1.00 0.00 C
|
| 199 |
+
ATOM 198 C ALA A 23 -21.202 45.404 -3.884 1.00 0.00 C
|
| 200 |
+
ATOM 199 CB ALA A 23 -19.067 46.367 -2.995 1.00 0.00 C
|
| 201 |
+
ATOM 200 O ALA A 23 -22.186 46.044 -3.502 1.00 0.00 O
|
| 202 |
+
ATOM 201 N ILE A 24 -21.181 44.869 -5.086 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA ILE A 24 -22.265 45.138 -6.023 1.00 0.00 C
|
| 204 |
+
ATOM 203 C ILE A 24 -23.332 44.051 -5.906 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB ILE A 24 -21.747 45.225 -7.477 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ILE A 24 -24.420 44.176 -6.473 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG1 ILE A 24 -21.147 43.883 -7.911 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG2 ILE A 24 -20.721 46.355 -7.617 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD1 ILE A 24 -20.808 43.806 -9.393 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASP A 25 -23.010 42.987 -5.271 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASP A 25 -23.990 41.938 -5.003 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASP A 25 -25.036 42.410 -3.994 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASP A 25 -23.297 40.674 -4.490 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASP A 25 -24.704 42.726 -2.850 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASP A 25 -24.211 39.462 -4.475 1.00 0.00 C
|
| 216 |
+
ATOM 215 OD1 ASP A 25 -25.393 39.593 -4.090 1.00 0.00 O
|
| 217 |
+
ATOM 216 OD2 ASP A 25 -23.744 38.364 -4.851 1.00 0.00 O
|
| 218 |
+
ATOM 217 N LYS A 26 -26.283 42.435 -4.406 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA LYS A 26 -27.385 42.971 -3.612 1.00 0.00 C
|
| 220 |
+
ATOM 219 C LYS A 26 -27.534 42.214 -2.295 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB LYS A 26 -28.694 42.911 -4.401 1.00 0.00 C
|
| 222 |
+
ATOM 221 O LYS A 26 -27.960 42.784 -1.289 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG LYS A 26 -28.761 43.887 -5.567 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD LYS A 26 -30.124 43.857 -6.244 1.00 0.00 C
|
| 225 |
+
ATOM 224 CE LYS A 26 -30.194 44.838 -7.406 1.00 0.00 C
|
| 226 |
+
ATOM 225 NZ LYS A 26 -31.509 44.770 -8.111 1.00 0.00 N
|
| 227 |
+
ATOM 226 N ARG A 27 -27.160 41.008 -2.240 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA ARG A 27 -27.229 40.200 -1.026 1.00 0.00 C
|
| 229 |
+
ATOM 228 C ARG A 27 -26.354 40.789 0.075 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB ARG A 27 -26.805 38.757 -1.316 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ARG A 27 -26.606 40.566 1.260 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG ARG A 27 -27.790 37.988 -2.182 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD ARG A 27 -27.269 36.602 -2.533 1.00 0.00 C
|
| 234 |
+
ATOM 233 NE ARG A 27 -26.118 36.669 -3.429 1.00 0.00 N
|
| 235 |
+
ATOM 234 NH1 ARG A 27 -25.561 34.437 -3.216 1.00 0.00 N
|
| 236 |
+
ATOM 235 NH2 ARG A 27 -24.311 35.812 -4.559 1.00 0.00 N
|
| 237 |
+
ATOM 236 CZ ARG A 27 -25.333 35.639 -3.733 1.00 0.00 C
|
| 238 |
+
ATOM 237 N PHE A 28 -25.335 41.517 -0.343 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA PHE A 28 -24.318 41.894 0.631 1.00 0.00 C
|
| 240 |
+
ATOM 239 C PHE A 28 -24.381 43.387 0.930 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB PHE A 28 -22.922 41.518 0.123 1.00 0.00 C
|
| 242 |
+
ATOM 241 O PHE A 28 -23.467 43.941 1.545 1.00 0.00 O
|
| 243 |
+
ATOM 242 CG PHE A 28 -22.783 40.069 -0.256 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD1 PHE A 28 -23.454 39.082 0.456 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 PHE A 28 -21.982 39.693 -1.326 1.00 0.00 C
|
| 246 |
+
ATOM 245 CE1 PHE A 28 -23.327 37.740 0.107 1.00 0.00 C
|
| 247 |
+
ATOM 246 CE2 PHE A 28 -21.851 38.353 -1.681 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ PHE A 28 -22.524 37.378 -0.962 1.00 0.00 C
|
| 249 |
+
ATOM 248 N ARG A 29 -25.417 44.074 0.520 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA ARG A 29 -25.575 45.519 0.634 1.00 0.00 C
|
| 251 |
+
ATOM 250 C ARG A 29 -25.427 45.974 2.083 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB ARG A 29 -26.935 45.957 0.085 1.00 0.00 C
|
| 253 |
+
ATOM 252 O ARG A 29 -24.849 47.028 2.352 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG ARG A 29 -27.135 47.464 0.065 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD ARG A 29 -28.464 47.849 -0.571 1.00 0.00 C
|
| 256 |
+
ATOM 255 NE ARG A 29 -28.671 49.294 -0.556 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH1 ARG A 29 -30.709 49.221 -1.643 1.00 0.00 N
|
| 258 |
+
ATOM 257 NH2 ARG A 29 -29.820 51.233 -0.997 1.00 0.00 N
|
| 259 |
+
ATOM 258 CZ ARG A 29 -29.732 49.913 -1.065 1.00 0.00 C
|
| 260 |
+
ATOM 259 N VAL A 30 -25.839 45.198 3.055 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA VAL A 30 -25.834 45.569 4.466 1.00 0.00 C
|
| 262 |
+
ATOM 261 C VAL A 30 -24.396 45.632 4.978 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB VAL A 30 -26.659 44.577 5.316 1.00 0.00 C
|
| 264 |
+
ATOM 263 O VAL A 30 -24.126 46.250 6.010 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG1 VAL A 30 -26.002 43.198 5.330 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG2 VAL A 30 -26.827 45.106 6.740 1.00 0.00 C
|
| 267 |
+
ATOM 266 N PHE A 31 -23.429 45.075 4.189 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA PHE A 31 -22.047 45.004 4.647 1.00 0.00 C
|
| 269 |
+
ATOM 268 C PHE A 31 -21.178 46.011 3.903 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB PHE A 31 -21.489 43.590 4.460 1.00 0.00 C
|
| 271 |
+
ATOM 270 O PHE A 31 -19.955 46.017 4.057 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG PHE A 31 -22.313 42.520 5.122 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD1 PHE A 31 -22.507 42.523 6.498 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD2 PHE A 31 -22.894 41.507 4.368 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE1 PHE A 31 -23.270 41.534 7.113 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE2 PHE A 31 -23.657 40.515 4.977 1.00 0.00 C
|
| 277 |
+
ATOM 276 CZ PHE A 31 -23.844 40.529 6.350 1.00 0.00 C
|
| 278 |
+
ATOM 277 N THR A 32 -21.779 46.840 3.076 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA THR A 32 -20.984 47.689 2.196 1.00 0.00 C
|
| 280 |
+
ATOM 279 C THR A 32 -20.501 48.934 2.936 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB THR A 32 -21.787 48.108 0.950 1.00 0.00 C
|
| 282 |
+
ATOM 281 O THR A 32 -19.486 49.527 2.567 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG2 THR A 32 -22.102 46.903 0.070 1.00 0.00 C
|
| 284 |
+
ATOM 283 OG1 THR A 32 -23.014 48.720 1.363 1.00 0.00 O
|
| 285 |
+
ATOM 284 N LYS A 33 -21.201 49.382 4.032 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA LYS A 33 -20.871 50.572 4.811 1.00 0.00 C
|
| 287 |
+
ATOM 286 C LYS A 33 -20.830 50.256 6.304 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB LYS A 33 -21.879 51.689 4.539 1.00 0.00 C
|
| 289 |
+
ATOM 288 O LYS A 33 -21.443 49.286 6.756 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG LYS A 33 -21.900 52.165 3.094 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD LYS A 33 -22.909 53.287 2.890 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE LYS A 33 -22.940 53.757 1.442 1.00 0.00 C
|
| 293 |
+
ATOM 292 NZ LYS A 33 -23.892 54.890 1.247 1.00 0.00 N
|
| 294 |
+
ATOM 293 N PRO A 34 -20.036 51.016 7.002 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA PRO A 34 -20.053 50.824 8.454 1.00 0.00 C
|
| 296 |
+
ATOM 295 C PRO A 34 -21.444 50.998 9.057 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB PRO A 34 -19.096 51.905 8.964 1.00 0.00 C
|
| 298 |
+
ATOM 297 O PRO A 34 -22.248 51.782 8.546 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG PRO A 34 -18.292 52.300 7.768 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD PRO A 34 -19.133 52.097 6.540 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 35 -21.700 50.221 10.083 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 35 -22.934 50.419 10.836 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 35 -22.940 51.812 11.463 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 35 -23.110 49.342 11.930 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 35 -21.950 52.232 12.065 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 35 -24.354 49.623 12.771 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 35 -23.189 47.951 11.302 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 36 -24.009 52.554 11.231 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 36 -24.163 53.908 11.753 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 36 -24.524 53.887 13.237 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 36 -25.228 54.671 10.964 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 36 -25.615 53.447 13.609 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 36 -25.332 56.131 11.365 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 36 -24.731 56.528 12.386 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 36 -26.025 56.892 10.654 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PRO A 37 -23.680 54.375 14.018 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PRO A 37 -23.951 54.333 15.457 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PRO A 37 -25.164 55.171 15.854 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PRO A 37 -22.670 54.899 16.074 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PRO A 37 -25.785 54.914 16.888 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PRO A 37 -21.645 54.793 14.991 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD PRO A 37 -22.351 54.786 13.666 1.00 0.00 C
|
| 323 |
+
ATOM 322 N ASP A 38 -25.511 56.158 15.136 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA ASP A 38 -26.706 56.946 15.423 1.00 0.00 C
|
| 325 |
+
ATOM 324 C ASP A 38 -27.972 56.119 15.217 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB ASP A 38 -26.745 58.199 14.547 1.00 0.00 C
|
| 327 |
+
ATOM 326 O ASP A 38 -28.972 56.322 15.908 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG ASP A 38 -25.683 59.217 14.917 1.00 0.00 C
|
| 329 |
+
ATOM 328 OD1 ASP A 38 -25.201 59.205 16.071 1.00 0.00 O
|
| 330 |
+
ATOM 329 OD2 ASP A 38 -25.324 60.042 14.049 1.00 0.00 O
|
| 331 |
+
ATOM 330 N GLU A 39 -27.837 55.079 14.374 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLU A 39 -28.991 54.236 14.076 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLU A 39 -28.992 52.978 14.940 1.00 0.00 C
|
| 334 |
+
ATOM 333 CB GLU A 39 -29.013 53.856 12.594 1.00 0.00 C
|
| 335 |
+
ATOM 334 O GLU A 39 -30.054 52.465 15.299 1.00 0.00 O
|
| 336 |
+
ATOM 335 CG GLU A 39 -29.272 55.031 11.662 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD GLU A 39 -29.368 54.628 10.199 1.00 0.00 C
|
| 338 |
+
ATOM 337 OE1 GLU A 39 -29.334 53.411 9.902 1.00 0.00 O
|
| 339 |
+
ATOM 338 OE2 GLU A 39 -29.478 55.534 9.344 1.00 0.00 O
|
| 340 |
+
ATOM 339 N VAL A 40 -27.835 52.532 15.196 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA VAL A 40 -27.669 51.324 15.996 1.00 0.00 C
|
| 342 |
+
ATOM 341 C VAL A 40 -26.724 51.602 17.163 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB VAL A 40 -27.132 50.150 15.146 1.00 0.00 C
|
| 344 |
+
ATOM 343 O VAL A 40 -25.557 51.205 17.135 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG1 VAL A 40 -27.222 48.837 15.922 1.00 0.00 C
|
| 346 |
+
ATOM 345 CG2 VAL A 40 -27.901 50.050 13.830 1.00 0.00 C
|
| 347 |
+
ATOM 346 N PRO A 41 -27.147 52.243 18.218 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 41 -26.287 52.797 19.267 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 41 -25.558 51.717 20.064 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 41 -27.268 53.564 20.158 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 41 -24.458 51.955 20.569 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 41 -28.443 53.844 19.279 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 41 -28.529 52.764 18.238 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 42 -26.061 50.546 20.164 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 42 -25.407 49.544 20.999 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 42 -24.396 48.732 20.193 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 42 -26.443 48.613 21.633 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 42 -23.704 47.870 20.740 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 42 -27.295 47.889 20.606 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 42 -27.406 48.368 19.457 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 42 -27.864 46.830 20.949 1.00 0.00 O
|
| 362 |
+
ATOM 361 N TYR A 43 -24.329 48.928 18.886 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA TYR A 43 -23.458 48.127 18.033 1.00 0.00 C
|
| 364 |
+
ATOM 363 C TYR A 43 -22.015 48.187 18.519 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB TYR A 43 -23.540 48.607 16.581 1.00 0.00 C
|
| 366 |
+
ATOM 365 O TYR A 43 -21.350 47.155 18.637 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG TYR A 43 -22.789 47.729 15.609 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 TYR A 43 -23.285 46.481 15.240 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 TYR A 43 -21.582 48.146 15.057 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 TYR A 43 -22.595 45.668 14.346 1.00 0.00 C
|
| 371 |
+
ATOM 370 CE2 TYR A 43 -20.883 47.342 14.163 1.00 0.00 C
|
| 372 |
+
ATOM 371 OH TYR A 43 -20.710 45.306 12.929 1.00 0.00 O
|
| 373 |
+
ATOM 372 CZ TYR A 43 -21.398 46.107 13.814 1.00 0.00 C
|
| 374 |
+
ATOM 373 N VAL A 44 -21.546 49.371 18.828 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA VAL A 44 -20.139 49.542 19.174 1.00 0.00 C
|
| 376 |
+
ATOM 375 C VAL A 44 -19.878 48.981 20.570 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB VAL A 44 -19.714 51.026 19.107 1.00 0.00 C
|
| 378 |
+
ATOM 377 O VAL A 44 -18.729 48.716 20.935 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 VAL A 44 -19.793 51.546 17.673 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 VAL A 44 -20.585 51.872 20.034 1.00 0.00 C
|
| 381 |
+
ATOM 380 N THR A 45 -20.920 48.863 21.354 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA THR A 45 -20.790 48.256 22.674 1.00 0.00 C
|
| 383 |
+
ATOM 382 C THR A 45 -20.598 46.747 22.559 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB THR A 45 -22.021 48.555 23.550 1.00 0.00 C
|
| 385 |
+
ATOM 384 O THR A 45 -19.842 46.151 23.330 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG2 THR A 45 -21.841 48.003 24.960 1.00 0.00 C
|
| 387 |
+
ATOM 386 OG1 THR A 45 -22.215 49.972 23.624 1.00 0.00 O
|
| 388 |
+
ATOM 387 N VAL A 46 -21.219 46.185 21.583 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA VAL A 46 -21.201 44.737 21.405 1.00 0.00 C
|
| 390 |
+
ATOM 389 C VAL A 46 -20.027 44.341 20.513 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB VAL A 46 -22.527 44.223 20.800 1.00 0.00 C
|
| 392 |
+
ATOM 391 O VAL A 46 -19.305 43.386 20.813 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG1 VAL A 46 -22.439 42.727 20.499 1.00 0.00 C
|
| 394 |
+
ATOM 393 CG2 VAL A 46 -23.691 44.514 21.745 1.00 0.00 C
|
| 395 |
+
ATOM 394 N ILE A 47 -19.848 45.058 19.455 1.00 0.00 N
|
| 396 |
+
ATOM 395 CA ILE A 47 -18.821 44.715 18.477 1.00 0.00 C
|
| 397 |
+
ATOM 396 C ILE A 47 -17.576 45.566 18.719 1.00 0.00 C
|
| 398 |
+
ATOM 397 CB ILE A 47 -19.330 44.908 17.031 1.00 0.00 C
|
| 399 |
+
ATOM 398 O ILE A 47 -17.597 46.782 18.512 1.00 0.00 O
|
| 400 |
+
ATOM 399 CG1 ILE A 47 -20.599 44.081 16.798 1.00 0.00 C
|
| 401 |
+
ATOM 400 CG2 ILE A 47 -18.240 44.535 16.022 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD1 ILE A 47 -20.454 42.609 17.157 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LYS A 48 -16.472 44.949 19.097 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 48 -15.262 45.656 19.506 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 48 -14.418 46.046 18.296 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 48 -14.436 44.799 20.466 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 48 -13.722 47.064 18.319 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 48 -15.139 44.488 21.779 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 48 -15.559 45.760 22.502 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 48 -16.281 45.450 23.808 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 48 -16.954 46.659 24.368 1.00 0.00 N
|
| 412 |
+
ATOM 411 N GLN A 49 -14.570 45.320 17.272 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA GLN A 49 -13.820 45.590 16.049 1.00 0.00 C
|
| 414 |
+
ATOM 413 C GLN A 49 -14.739 45.593 14.830 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB GLN A 49 -12.705 44.561 15.864 1.00 0.00 C
|
| 416 |
+
ATOM 415 O GLN A 49 -14.829 44.594 14.113 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG GLN A 49 -11.439 44.878 16.650 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD GLN A 49 -10.378 43.802 16.513 1.00 0.00 C
|
| 419 |
+
ATOM 418 NE2 GLN A 49 -9.415 43.799 17.429 1.00 0.00 N
|
| 420 |
+
ATOM 419 OE1 GLN A 49 -10.424 42.981 15.592 1.00 0.00 O
|
| 421 |
+
ATOM 420 N PRO A 50 -15.344 46.716 14.544 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA PRO A 50 -16.235 46.805 13.384 1.00 0.00 C
|
| 423 |
+
ATOM 422 C PRO A 50 -15.491 46.661 12.058 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB PRO A 50 -16.849 48.200 13.518 1.00 0.00 C
|
| 425 |
+
ATOM 424 O PRO A 50 -14.327 47.054 11.953 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG PRO A 50 -16.699 48.547 14.963 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD PRO A 50 -15.461 47.878 15.489 1.00 0.00 C
|
| 428 |
+
ATOM 427 N MET A 51 -16.115 46.073 11.081 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA MET A 51 -15.548 45.884 9.749 1.00 0.00 C
|
| 430 |
+
ATOM 429 C MET A 51 -16.647 45.812 8.695 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB MET A 51 -14.694 44.616 9.703 1.00 0.00 C
|
| 432 |
+
ATOM 431 O MET A 51 -17.741 45.312 8.965 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG MET A 51 -13.908 44.453 8.413 1.00 0.00 C
|
| 434 |
+
ATOM 433 SD MET A 51 -12.807 45.881 8.074 1.00 0.00 S
|
| 435 |
+
ATOM 434 CE MET A 51 -11.512 45.587 9.313 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ASP A 52 -16.387 46.325 7.514 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ASP A 52 -17.285 46.356 6.364 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ASP A 52 -16.500 46.421 5.055 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ASP A 52 -18.242 47.546 6.461 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ASP A 52 -15.276 46.575 5.066 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ASP A 52 -17.533 48.886 6.381 1.00 0.00 C
|
| 442 |
+
ATOM 441 OD1 ASP A 52 -17.464 49.475 5.281 1.00 0.00 O
|
| 443 |
+
ATOM 442 OD2 ASP A 52 -17.036 49.357 7.427 1.00 0.00 O
|
| 444 |
+
ATOM 443 N LEU A 53 -17.172 46.380 3.938 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA LEU A 53 -16.480 46.289 2.658 1.00 0.00 C
|
| 446 |
+
ATOM 445 C LEU A 53 -15.809 47.612 2.306 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB LEU A 53 -17.457 45.890 1.548 1.00 0.00 C
|
| 448 |
+
ATOM 447 O LEU A 53 -14.750 47.628 1.675 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG LEU A 53 -17.988 44.457 1.596 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD1 LEU A 53 -19.016 44.235 0.491 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD2 LEU A 53 -16.843 43.458 1.476 1.00 0.00 C
|
| 452 |
+
ATOM 451 N SER A 54 -16.361 48.758 2.707 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA SER A 54 -15.699 50.033 2.448 1.00 0.00 C
|
| 454 |
+
ATOM 453 C SER A 54 -14.400 50.152 3.237 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB SER A 54 -16.626 51.199 2.799 1.00 0.00 C
|
| 456 |
+
ATOM 455 O SER A 54 -13.409 50.686 2.735 1.00 0.00 O
|
| 457 |
+
ATOM 456 OG SER A 54 -16.894 51.228 4.191 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 55 -14.447 49.674 4.476 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 55 -13.224 49.631 5.271 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 55 -12.185 48.712 4.636 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 55 -13.526 49.164 6.696 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 55 -10.992 49.024 4.633 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 55 -14.351 50.100 7.367 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 56 -12.658 47.584 4.092 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 56 -11.756 46.665 3.405 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 56 -11.104 47.372 2.217 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 56 -12.495 45.394 2.928 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 56 -9.890 47.277 2.021 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 56 -11.611 44.575 1.991 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 56 -12.934 44.553 4.125 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ILE A 57 -11.850 48.160 1.420 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ILE A 57 -11.317 48.891 0.275 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ILE A 57 -10.303 49.929 0.752 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ILE A 57 -12.443 49.574 -0.533 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ILE A 57 -9.240 50.089 0.149 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG1 ILE A 57 -13.248 48.529 -1.315 1.00 0.00 C
|
| 477 |
+
ATOM 476 CG2 ILE A 57 -11.866 50.637 -1.472 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD1 ILE A 57 -12.476 47.880 -2.455 1.00 0.00 C
|
| 479 |
+
ATOM 478 N SER A 58 -10.656 50.615 1.807 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 58 -9.729 51.591 2.370 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 58 -8.413 50.934 2.772 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB SER A 58 -10.352 52.286 3.581 1.00 0.00 C
|
| 483 |
+
ATOM 482 O SER A 58 -7.337 51.465 2.490 1.00 0.00 O
|
| 484 |
+
ATOM 483 OG SER A 58 -11.412 53.138 3.181 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LYS A 59 -8.507 49.740 3.394 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LYS A 59 -7.301 49.028 3.808 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LYS A 59 -6.496 48.560 2.599 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LYS A 59 -7.659 47.834 4.694 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LYS A 59 -5.265 48.551 2.632 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LYS A 59 -8.084 48.216 6.105 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD LYS A 59 -8.429 46.987 6.937 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE LYS A 59 -7.178 46.226 7.355 1.00 0.00 C
|
| 493 |
+
ATOM 492 NZ LYS A 59 -7.501 45.095 8.276 1.00 0.00 N
|
| 494 |
+
ATOM 493 N ILE A 60 -7.140 48.211 1.528 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA ILE A 60 -6.457 47.864 0.287 1.00 0.00 C
|
| 496 |
+
ATOM 495 C ILE A 60 -5.692 49.077 -0.238 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB ILE A 60 -7.450 47.354 -0.781 1.00 0.00 C
|
| 498 |
+
ATOM 497 O ILE A 60 -4.507 48.979 -0.564 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG1 ILE A 60 -8.056 46.014 -0.350 1.00 0.00 C
|
| 500 |
+
ATOM 499 CG2 ILE A 60 -6.761 47.230 -2.143 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 ILE A 60 -9.241 45.570 -1.196 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ASP A 61 -6.332 50.215 -0.265 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 61 -5.759 51.440 -0.816 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 61 -4.594 51.933 0.039 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 61 -6.827 52.529 -0.929 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 61 -3.669 52.567 -0.471 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 61 -7.861 52.236 -2.002 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 61 -7.607 51.381 -2.877 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 61 -8.939 52.869 -1.973 1.00 0.00 O
|
| 510 |
+
ATOM 509 N LEU A 62 -4.667 51.585 1.327 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 62 -3.630 52.032 2.252 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 62 -2.514 50.998 2.357 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 62 -4.226 52.301 3.636 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 62 -1.628 51.120 3.206 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 62 -5.151 53.514 3.752 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 62 -5.827 53.535 5.120 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 62 -4.375 54.804 3.513 1.00 0.00 C
|
| 518 |
+
ATOM 517 N HIS A 63 -2.608 49.954 1.566 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA HIS A 63 -1.565 48.938 1.477 1.00 0.00 C
|
| 520 |
+
ATOM 519 C HIS A 63 -1.434 48.168 2.787 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB HIS A 63 -0.225 49.579 1.109 1.00 0.00 C
|
| 522 |
+
ATOM 521 O HIS A 63 -0.324 47.827 3.203 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG HIS A 63 -0.265 50.366 -0.163 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 HIS A 63 -1.300 50.700 -0.969 1.00 0.00 C
|
| 525 |
+
ATOM 524 ND1 HIS A 63 0.864 50.905 -0.739 1.00 0.00 N
|
| 526 |
+
ATOM 525 CE1 HIS A 63 0.523 51.540 -1.848 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 HIS A 63 -0.784 51.431 -2.010 1.00 0.00 N
|
| 528 |
+
ATOM 527 N LYS A 64 -2.580 47.938 3.393 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 64 -2.556 47.252 4.681 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 64 -2.545 45.737 4.496 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 64 -3.757 47.667 5.533 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 64 -2.201 44.996 5.420 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 64 -3.743 49.129 5.952 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 64 -2.601 49.423 6.917 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 64 -2.627 50.870 7.391 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 64 -1.484 51.175 8.303 1.00 0.00 N
|
| 537 |
+
ATOM 536 N TYR A 65 -2.922 45.253 3.387 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA TYR A 65 -2.894 43.820 3.117 1.00 0.00 C
|
| 539 |
+
ATOM 538 C TYR A 65 -1.675 43.446 2.282 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB TYR A 65 -4.173 43.384 2.398 1.00 0.00 C
|
| 541 |
+
ATOM 540 O TYR A 65 -1.488 43.965 1.179 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG TYR A 65 -5.435 43.669 3.175 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD1 TYR A 65 -5.576 43.239 4.493 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD2 TYR A 65 -6.487 44.368 2.595 1.00 0.00 C
|
| 545 |
+
ATOM 544 CE1 TYR A 65 -6.738 43.498 5.214 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE2 TYR A 65 -7.654 44.633 3.306 1.00 0.00 C
|
| 547 |
+
ATOM 546 OH TYR A 65 -8.921 44.454 5.321 1.00 0.00 O
|
| 548 |
+
ATOM 547 CZ TYR A 65 -7.769 44.195 4.613 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LEU A 66 -0.892 42.492 2.818 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LEU A 66 0.281 42.011 2.098 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LEU A 66 0.071 40.581 1.608 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LEU A 66 1.524 42.079 2.991 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LEU A 66 0.838 40.085 0.781 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LEU A 66 1.921 43.467 3.495 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 LEU A 66 3.184 43.380 4.345 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 LEU A 66 2.123 44.423 2.324 1.00 0.00 C
|
| 557 |
+
ATOM 556 N THR A 67 -0.904 39.901 2.046 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA THR A 67 -1.286 38.557 1.630 1.00 0.00 C
|
| 559 |
+
ATOM 558 C THR A 67 -2.804 38.424 1.555 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB THR A 67 -0.724 37.492 2.590 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 67 -3.532 39.200 2.177 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG2 THR A 67 0.783 37.654 2.768 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 67 -1.360 37.624 3.867 1.00 0.00 O
|
| 564 |
+
ATOM 563 N VAL A 68 -3.206 37.463 0.808 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA VAL A 68 -4.633 37.173 0.724 1.00 0.00 C
|
| 566 |
+
ATOM 565 C VAL A 68 -5.147 36.707 2.084 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB VAL A 68 -4.933 36.107 -0.354 1.00 0.00 C
|
| 568 |
+
ATOM 567 O VAL A 68 -6.286 36.999 2.457 1.00 0.00 O
|
| 569 |
+
ATOM 568 CG1 VAL A 68 -6.381 35.630 -0.253 1.00 0.00 C
|
| 570 |
+
ATOM 569 CG2 VAL A 68 -4.646 36.661 -1.748 1.00 0.00 C
|
| 571 |
+
ATOM 570 N LYS A 69 -4.346 36.065 2.791 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA LYS A 69 -4.716 35.607 4.127 1.00 0.00 C
|
| 573 |
+
ATOM 572 C LYS A 69 -5.082 36.782 5.029 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB LYS A 69 -3.577 34.801 4.753 1.00 0.00 C
|
| 575 |
+
ATOM 574 O LYS A 69 -6.061 36.718 5.776 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG LYS A 69 -3.929 34.169 6.091 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD LYS A 69 -2.766 33.360 6.651 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE LYS A 69 -3.100 32.771 8.015 1.00 0.00 C
|
| 579 |
+
ATOM 578 NZ LYS A 69 -1.954 31.993 8.577 1.00 0.00 N
|
| 580 |
+
ATOM 579 N ASP A 70 -4.307 37.895 5.008 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ASP A 70 -4.635 39.095 5.772 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ASP A 70 -5.990 39.659 5.353 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ASP A 70 -3.546 40.156 5.595 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ASP A 70 -6.787 40.067 6.201 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ASP A 70 -2.202 39.725 6.155 1.00 0.00 C
|
| 586 |
+
ATOM 585 OD1 ASP A 70 -2.170 38.958 7.142 1.00 0.00 O
|
| 587 |
+
ATOM 586 OD2 ASP A 70 -1.166 40.160 5.608 1.00 0.00 O
|
| 588 |
+
ATOM 587 N TYR A 71 -6.218 39.685 4.122 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA TYR A 71 -7.477 40.159 3.559 1.00 0.00 C
|
| 590 |
+
ATOM 589 C TYR A 71 -8.648 39.318 4.054 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB TYR A 71 -7.426 40.134 2.029 1.00 0.00 C
|
| 592 |
+
ATOM 591 O TYR A 71 -9.657 39.857 4.512 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG TYR A 71 -8.777 40.284 1.374 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 TYR A 71 -9.347 41.541 1.187 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD2 TYR A 71 -9.487 39.169 0.940 1.00 0.00 C
|
| 596 |
+
ATOM 595 CE1 TYR A 71 -10.593 41.683 0.584 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE2 TYR A 71 -10.733 39.299 0.338 1.00 0.00 C
|
| 598 |
+
ATOM 597 OH TYR A 71 -12.511 40.694 -0.432 1.00 0.00 O
|
| 599 |
+
ATOM 598 CZ TYR A 71 -11.277 40.558 0.164 1.00 0.00 C
|
| 600 |
+
ATOM 599 N LEU A 72 -8.482 37.992 4.030 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA LEU A 72 -9.572 37.096 4.398 1.00 0.00 C
|
| 602 |
+
ATOM 601 C LEU A 72 -9.861 37.177 5.893 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB LEU A 72 -9.237 35.653 4.009 1.00 0.00 C
|
| 604 |
+
ATOM 603 O LEU A 72 -10.973 36.876 6.333 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG LEU A 72 -9.401 35.295 2.531 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 LEU A 72 -8.871 33.890 2.264 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD2 LEU A 72 -10.863 35.409 2.112 1.00 0.00 C
|
| 608 |
+
ATOM 607 N ARG A 73 -8.925 37.589 6.713 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA ARG A 73 -9.179 37.830 8.130 1.00 0.00 C
|
| 610 |
+
ATOM 609 C ARG A 73 -10.231 38.918 8.320 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB ARG A 73 -7.886 38.222 8.850 1.00 0.00 C
|
| 612 |
+
ATOM 611 O ARG A 73 -11.105 38.800 9.181 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG ARG A 73 -6.969 37.047 9.152 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD ARG A 73 -5.691 37.493 9.846 1.00 0.00 C
|
| 615 |
+
ATOM 614 NE ARG A 73 -4.763 36.381 10.035 1.00 0.00 N
|
| 616 |
+
ATOM 615 NH1 ARG A 73 -2.866 37.699 10.063 1.00 0.00 N
|
| 617 |
+
ATOM 616 NH2 ARG A 73 -2.692 35.426 10.304 1.00 0.00 N
|
| 618 |
+
ATOM 617 CZ ARG A 73 -3.443 36.504 10.134 1.00 0.00 C
|
| 619 |
+
ATOM 618 N ASP A 74 -10.143 39.973 7.482 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA ASP A 74 -11.111 41.058 7.604 1.00 0.00 C
|
| 621 |
+
ATOM 620 C ASP A 74 -12.470 40.645 7.043 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB ASP A 74 -10.606 42.312 6.887 1.00 0.00 C
|
| 623 |
+
ATOM 622 O ASP A 74 -13.512 41.070 7.550 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG ASP A 74 -9.604 43.102 7.710 1.00 0.00 C
|
| 625 |
+
ATOM 624 OD1 ASP A 74 -9.416 42.789 8.906 1.00 0.00 O
|
| 626 |
+
ATOM 625 OD2 ASP A 74 -8.999 44.048 7.160 1.00 0.00 O
|
| 627 |
+
ATOM 626 N ILE A 75 -12.467 39.779 6.004 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA ILE A 75 -13.728 39.234 5.511 1.00 0.00 C
|
| 629 |
+
ATOM 628 C ILE A 75 -14.373 38.369 6.591 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB ILE A 75 -13.521 38.414 4.219 1.00 0.00 C
|
| 631 |
+
ATOM 630 O ILE A 75 -15.577 38.469 6.838 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG1 ILE A 75 -13.000 39.313 3.093 1.00 0.00 C
|
| 633 |
+
ATOM 632 CG2 ILE A 75 -14.822 37.718 3.806 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD1 ILE A 75 -13.939 40.454 2.726 1.00 0.00 C
|
| 635 |
+
ATOM 634 N ASP A 76 -13.578 37.603 7.283 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ASP A 76 -14.076 36.777 8.379 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ASP A 76 -14.596 37.642 9.525 1.00 0.00 C
|
| 638 |
+
ATOM 637 CB ASP A 76 -12.980 35.837 8.884 1.00 0.00 C
|
| 639 |
+
ATOM 638 O ASP A 76 -15.571 37.283 10.188 1.00 0.00 O
|
| 640 |
+
ATOM 639 CG ASP A 76 -12.668 34.714 7.912 1.00 0.00 C
|
| 641 |
+
ATOM 640 OD1 ASP A 76 -13.482 34.453 6.999 1.00 0.00 O
|
| 642 |
+
ATOM 641 OD2 ASP A 76 -11.601 34.080 8.062 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 77 -13.935 38.736 9.735 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 77 -14.358 39.642 10.797 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 77 -15.737 40.221 10.500 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 77 -13.343 40.776 10.970 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 77 -16.567 40.352 11.403 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 77 -13.605 41.750 12.118 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 77 -13.728 40.996 13.438 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 77 -12.498 42.796 12.197 1.00 0.00 C
|
| 651 |
+
ATOM 650 N ILE A 78 -16.033 40.543 9.213 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ILE A 78 -17.369 40.995 8.839 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ILE A 78 -18.396 39.924 9.200 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ILE A 78 -17.451 41.329 7.332 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ILE A 78 -19.407 40.215 9.843 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 ILE A 78 -16.535 42.512 6.997 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 ILE A 78 -18.897 41.624 6.923 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD1 ILE A 78 -16.411 42.794 5.507 1.00 0.00 C
|
| 659 |
+
ATOM 658 N CYS A 79 -18.078 38.702 8.851 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA CYS A 79 -18.983 37.584 9.095 1.00 0.00 C
|
| 661 |
+
ATOM 660 C CYS A 79 -19.158 37.340 10.588 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB CYS A 79 -18.463 36.316 8.418 1.00 0.00 C
|
| 663 |
+
ATOM 662 O CYS A 79 -20.284 37.252 11.080 1.00 0.00 O
|
| 664 |
+
ATOM 663 SG CYS A 79 -19.530 34.878 8.651 1.00 0.00 S
|
| 665 |
+
ATOM 664 N SER A 80 -18.039 37.307 11.325 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 80 -18.115 37.018 12.754 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 80 -18.846 38.125 13.504 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 80 -16.713 36.835 13.338 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 80 -19.597 37.854 14.444 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 80 -15.952 38.022 13.202 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASN A 81 -18.678 39.403 13.138 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASN A 81 -19.414 40.510 13.739 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASN A 81 -20.917 40.371 13.516 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASN A 81 -18.917 41.847 13.187 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASN A 81 -21.709 40.584 14.435 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASN A 81 -17.521 42.194 13.666 1.00 0.00 C
|
| 677 |
+
ATOM 676 ND2 ASN A 81 -16.885 43.148 12.998 1.00 0.00 N
|
| 678 |
+
ATOM 677 OD1 ASN A 81 -17.020 41.609 14.629 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ALA A 82 -21.295 40.021 12.267 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ALA A 82 -22.711 39.848 11.950 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ALA A 82 -23.323 38.721 12.779 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ALA A 82 -22.893 39.569 10.462 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ALA A 82 -24.434 38.857 13.297 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LEU A 83 -22.582 37.631 12.958 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LEU A 83 -23.082 36.493 13.723 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LEU A 83 -23.188 36.838 15.205 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LEU A 83 -22.170 35.278 13.534 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LEU A 83 -24.119 36.400 15.884 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LEU A 83 -22.115 34.685 12.125 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD1 LEU A 83 -21.078 33.569 12.060 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD2 LEU A 83 -23.488 34.171 11.706 1.00 0.00 C
|
| 692 |
+
ATOM 691 N GLU A 84 -22.269 37.580 15.689 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 84 -22.280 37.964 17.097 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 84 -23.415 38.938 17.395 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 84 -20.937 38.581 17.497 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 84 -24.102 38.808 18.410 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 84 -20.846 38.956 18.968 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 84 -19.458 39.413 19.386 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 84 -18.532 39.389 18.544 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 84 -19.294 39.797 20.566 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 85 -23.662 39.933 16.560 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 85 -24.637 40.989 16.809 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 85 -26.051 40.511 16.503 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 85 -24.312 42.229 15.971 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 85 -27.018 40.998 17.092 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 85 -25.117 43.448 16.352 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 85 -24.849 44.144 17.529 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 85 -26.147 43.905 15.537 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 85 -25.589 45.266 17.885 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 85 -26.894 45.026 15.884 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 85 -27.344 46.810 17.406 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 85 -26.608 45.699 17.058 1.00 0.00 C
|
| 713 |
+
ATOM 712 N ASN A 86 -26.223 39.699 15.506 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA ASN A 86 -27.515 39.157 15.101 1.00 0.00 C
|
| 715 |
+
ATOM 714 C ASN A 86 -27.665 37.695 15.516 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB ASN A 86 -27.708 39.301 13.589 1.00 0.00 C
|
| 717 |
+
ATOM 716 O ASN A 86 -27.606 36.797 14.675 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG ASN A 86 -27.599 40.739 13.122 1.00 0.00 C
|
| 719 |
+
ATOM 718 ND2 ASN A 86 -26.438 41.101 12.587 1.00 0.00 N
|
| 720 |
+
ATOM 719 OD1 ASN A 86 -28.548 41.517 13.242 1.00 0.00 O
|
| 721 |
+
ATOM 720 N PRO A 87 -27.942 37.531 16.786 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 87 -28.194 36.148 17.196 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 87 -29.469 35.574 16.584 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 87 -28.315 36.248 18.719 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 87 -30.367 36.327 16.200 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 87 -28.824 37.630 18.971 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 87 -28.295 38.537 17.896 1.00 0.00 C
|
| 728 |
+
ATOM 727 N ASP A 88 -29.551 34.255 16.191 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA ASP A 88 -30.641 33.564 15.509 1.00 0.00 C
|
| 730 |
+
ATOM 729 C ASP A 88 -31.928 33.626 16.327 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB ASP A 88 -30.263 32.108 15.231 1.00 0.00 C
|
| 732 |
+
ATOM 731 O ASP A 88 -32.354 32.622 16.902 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG ASP A 88 -31.192 31.433 14.238 1.00 0.00 C
|
| 734 |
+
ATOM 733 OD1 ASP A 88 -32.140 32.085 13.748 1.00 0.00 O
|
| 735 |
+
ATOM 734 OD2 ASP A 88 -30.977 30.237 13.943 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ARG A 89 -32.501 34.900 16.535 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ARG A 89 -33.663 35.093 17.395 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ARG A 89 -34.920 35.344 16.569 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ARG A 89 -33.431 36.256 18.362 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ARG A 89 -36.024 34.983 16.982 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ARG A 89 -32.356 35.987 19.402 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD ARG A 89 -32.114 37.199 20.290 1.00 0.00 C
|
| 743 |
+
ATOM 742 NE ARG A 89 -31.068 36.945 21.277 1.00 0.00 N
|
| 744 |
+
ATOM 743 NH1 ARG A 89 -31.051 39.096 22.119 1.00 0.00 N
|
| 745 |
+
ATOM 744 NH2 ARG A 89 -29.636 37.513 22.980 1.00 0.00 N
|
| 746 |
+
ATOM 745 CZ ARG A 89 -30.587 37.852 22.123 1.00 0.00 C
|
| 747 |
+
ATOM 746 N ASP A 90 -34.789 35.960 15.448 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 90 -35.933 36.233 14.584 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 90 -35.542 36.138 13.111 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 90 -36.516 37.615 14.886 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 90 -34.364 35.981 12.784 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 90 -35.548 38.746 14.584 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 90 -34.918 38.737 13.505 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 90 -35.413 39.652 15.435 1.00 0.00 O
|
| 755 |
+
ATOM 754 N PRO A 91 -36.535 36.218 12.225 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PRO A 91 -36.256 36.017 10.801 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PRO A 91 -35.299 37.065 10.234 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PRO A 91 -37.638 36.131 10.151 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PRO A 91 -34.497 36.758 9.349 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PRO A 91 -38.592 35.661 11.202 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD PRO A 91 -38.078 36.097 12.543 1.00 0.00 C
|
| 762 |
+
ATOM 761 N GLY A 92 -35.328 38.260 10.658 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 92 -34.397 39.278 10.196 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 92 -32.961 38.997 10.596 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 92 -32.039 39.195 9.801 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ASP A 93 -32.774 38.649 11.833 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ASP A 93 -31.455 38.234 12.302 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ASP A 93 -30.915 37.075 11.466 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ASP A 93 -31.510 37.837 13.778 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ASP A 93 -29.747 37.077 11.074 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG ASP A 93 -31.682 39.027 14.706 1.00 0.00 C
|
| 772 |
+
ATOM 771 OD1 ASP A 93 -31.490 40.180 14.261 1.00 0.00 O
|
| 773 |
+
ATOM 772 OD2 ASP A 93 -32.011 38.811 15.892 1.00 0.00 O
|
| 774 |
+
ATOM 773 N ARG A 94 -31.832 36.144 11.200 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ARG A 94 -31.431 34.954 10.456 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ARG A 94 -30.983 35.317 9.044 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ARG A 94 -32.579 33.944 10.398 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ARG A 94 -30.015 34.753 8.530 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ARG A 94 -32.172 32.580 9.863 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD ARG A 94 -33.324 31.586 9.921 1.00 0.00 C
|
| 781 |
+
ATOM 780 NE ARG A 94 -33.657 31.224 11.296 1.00 0.00 N
|
| 782 |
+
ATOM 781 NH1 ARG A 94 -35.790 30.487 10.804 1.00 0.00 N
|
| 783 |
+
ATOM 782 NH2 ARG A 94 -35.018 30.419 12.961 1.00 0.00 N
|
| 784 |
+
ATOM 783 CZ ARG A 94 -34.821 30.711 11.684 1.00 0.00 C
|
| 785 |
+
ATOM 784 N LEU A 95 -31.674 36.198 8.508 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA LEU A 95 -31.347 36.644 7.158 1.00 0.00 C
|
| 787 |
+
ATOM 786 C LEU A 95 -29.967 37.292 7.119 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB LEU A 95 -32.401 37.630 6.649 1.00 0.00 C
|
| 789 |
+
ATOM 788 O LEU A 95 -29.161 36.994 6.234 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG LEU A 95 -32.187 38.184 5.240 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 LEU A 95 -32.165 37.049 4.222 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 LEU A 95 -33.271 39.199 4.894 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ILE A 96 -29.638 38.155 8.094 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 96 -28.342 38.824 8.121 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 96 -27.235 37.797 8.350 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 96 -28.293 39.917 9.213 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 96 -26.170 37.874 7.733 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 96 -29.236 41.072 8.853 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 96 -26.861 40.421 9.409 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 96 -28.842 41.823 7.590 1.00 0.00 C
|
| 801 |
+
ATOM 800 N ARG A 97 -27.441 36.796 9.202 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA ARG A 97 -26.472 35.729 9.428 1.00 0.00 C
|
| 803 |
+
ATOM 802 C ARG A 97 -26.202 34.954 8.144 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB ARG A 97 -26.964 34.779 10.521 1.00 0.00 C
|
| 805 |
+
ATOM 804 O ARG A 97 -25.045 34.727 7.781 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG ARG A 97 -27.040 35.413 11.902 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD ARG A 97 -27.670 34.473 12.920 1.00 0.00 C
|
| 808 |
+
ATOM 807 NE ARG A 97 -26.844 33.292 13.149 1.00 0.00 N
|
| 809 |
+
ATOM 808 NH1 ARG A 97 -25.372 34.345 14.583 1.00 0.00 N
|
| 810 |
+
ATOM 809 NH2 ARG A 97 -25.090 32.129 14.070 1.00 0.00 N
|
| 811 |
+
ATOM 810 CZ ARG A 97 -25.771 33.259 13.934 1.00 0.00 C
|
| 812 |
+
ATOM 811 N HIS A 98 -27.281 34.616 7.488 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA HIS A 98 -27.136 33.880 6.237 1.00 0.00 C
|
| 814 |
+
ATOM 813 C HIS A 98 -26.352 34.690 5.209 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB HIS A 98 -28.508 33.504 5.674 1.00 0.00 C
|
| 816 |
+
ATOM 815 O HIS A 98 -25.468 34.157 4.535 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG HIS A 98 -28.439 32.666 4.437 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 HIS A 98 -28.431 31.322 4.272 1.00 0.00 C
|
| 819 |
+
ATOM 818 ND1 HIS A 98 -28.364 33.209 3.173 1.00 0.00 N
|
| 820 |
+
ATOM 819 CE1 HIS A 98 -28.314 32.234 2.282 1.00 0.00 C
|
| 821 |
+
ATOM 820 NE2 HIS A 98 -28.354 31.078 2.924 1.00 0.00 N
|
| 822 |
+
ATOM 821 N ARG A 99 -26.613 35.935 5.069 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA ARG A 99 -25.930 36.790 4.104 1.00 0.00 C
|
| 824 |
+
ATOM 823 C ARG A 99 -24.461 36.967 4.472 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB ARG A 99 -26.616 38.155 4.014 1.00 0.00 C
|
| 826 |
+
ATOM 825 O ARG A 99 -23.600 37.044 3.592 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG ARG A 99 -27.932 38.134 3.253 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD ARG A 99 -28.626 39.489 3.289 1.00 0.00 C
|
| 829 |
+
ATOM 828 NE ARG A 99 -29.807 39.513 2.432 1.00 0.00 N
|
| 830 |
+
ATOM 829 NH1 ARG A 99 -30.496 41.618 3.088 1.00 0.00 N
|
| 831 |
+
ATOM 830 NH2 ARG A 99 -31.711 40.440 1.541 1.00 0.00 N
|
| 832 |
+
ATOM 831 CZ ARG A 99 -30.669 40.524 2.355 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 100 -24.182 37.068 5.783 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 100 -22.797 37.203 6.225 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 100 -21.986 35.961 5.874 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 100 -22.742 37.464 7.729 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 100 -20.863 36.065 5.373 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 101 -22.552 34.790 6.091 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 101 -21.881 33.545 5.736 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 101 -21.715 33.426 4.225 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 101 -22.662 32.343 6.268 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 101 -20.675 32.972 3.744 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 101 -22.617 32.186 8.067 1.00 0.00 S
|
| 844 |
+
ATOM 843 N ALA A 102 -22.734 33.852 3.460 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ALA A 102 -22.663 33.829 2.001 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ALA A 102 -21.580 34.773 1.488 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ALA A 102 -24.017 34.199 1.397 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ALA A 102 -20.890 34.465 0.514 1.00 0.00 O
|
| 849 |
+
ATOM 848 N LEU A 103 -21.480 35.951 2.129 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 103 -20.417 36.885 1.775 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 103 -19.047 36.230 1.921 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 103 -20.492 38.140 2.650 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 103 -18.241 36.252 0.988 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 103 -19.340 39.135 2.506 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 103 -19.390 39.811 1.140 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 103 -19.387 40.171 3.624 1.00 0.00 C
|
| 857 |
+
ATOM 856 N ARG A 104 -18.806 35.670 3.040 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ARG A 104 -17.541 34.994 3.314 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ARG A 104 -17.293 33.872 2.312 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ARG A 104 -17.526 34.438 4.739 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ARG A 104 -16.219 33.794 1.711 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ARG A 104 -16.252 33.688 5.094 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD ARG A 104 -16.456 32.761 6.284 1.00 0.00 C
|
| 864 |
+
ATOM 863 NE ARG A 104 -17.349 31.652 5.957 1.00 0.00 N
|
| 865 |
+
ATOM 864 NH1 ARG A 104 -17.606 30.942 8.141 1.00 0.00 N
|
| 866 |
+
ATOM 865 NH2 ARG A 104 -18.674 29.840 6.439 1.00 0.00 N
|
| 867 |
+
ATOM 866 CZ ARG A 104 -17.875 30.814 6.847 1.00 0.00 C
|
| 868 |
+
ATOM 867 N ASP A 105 -18.286 33.014 2.129 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASP A 105 -18.140 31.872 1.232 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASP A 105 -17.860 32.329 -0.198 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASP A 105 -19.394 30.996 1.268 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASP A 105 -17.038 31.732 -0.896 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASP A 105 -19.581 30.281 2.594 1.00 0.00 C
|
| 874 |
+
ATOM 873 OD1 ASP A 105 -18.637 30.260 3.414 1.00 0.00 O
|
| 875 |
+
ATOM 874 OD2 ASP A 105 -20.680 29.732 2.821 1.00 0.00 O
|
| 876 |
+
ATOM 875 N THR A 106 -18.532 33.391 -0.613 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA THR A 106 -18.335 33.926 -1.956 1.00 0.00 C
|
| 878 |
+
ATOM 877 C THR A 106 -16.916 34.464 -2.121 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB THR A 106 -19.349 35.041 -2.269 1.00 0.00 C
|
| 880 |
+
ATOM 879 O THR A 106 -16.261 34.202 -3.132 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG2 THR A 106 -19.119 35.620 -3.660 1.00 0.00 C
|
| 882 |
+
ATOM 881 OG1 THR A 106 -20.676 34.505 -2.200 1.00 0.00 O
|
| 883 |
+
ATOM 882 N ALA A 107 -16.447 35.202 -1.148 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA ALA A 107 -15.077 35.705 -1.208 1.00 0.00 C
|
| 885 |
+
ATOM 884 C ALA A 107 -14.076 34.559 -1.328 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB ALA A 107 -14.767 36.550 0.025 1.00 0.00 C
|
| 887 |
+
ATOM 886 O ALA A 107 -13.189 34.588 -2.184 1.00 0.00 O
|
| 888 |
+
ATOM 887 N TYR A 108 -14.213 33.550 -0.516 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA TYR A 108 -13.315 32.401 -0.536 1.00 0.00 C
|
| 890 |
+
ATOM 889 C TYR A 108 -13.382 31.680 -1.877 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB TYR A 108 -13.660 31.428 0.596 1.00 0.00 C
|
| 892 |
+
ATOM 891 O TYR A 108 -12.354 31.263 -2.418 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG TYR A 108 -12.971 31.747 1.900 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD1 TYR A 108 -11.788 31.105 2.261 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD2 TYR A 108 -13.501 32.689 2.776 1.00 0.00 C
|
| 896 |
+
ATOM 895 CE1 TYR A 108 -11.150 31.394 3.463 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE2 TYR A 108 -12.872 32.985 3.980 1.00 0.00 C
|
| 898 |
+
ATOM 897 OH TYR A 108 -11.070 32.624 5.505 1.00 0.00 O
|
| 899 |
+
ATOM 898 CZ TYR A 108 -11.698 32.335 4.314 1.00 0.00 C
|
| 900 |
+
ATOM 899 N ALA A 109 -14.558 31.526 -2.400 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA ALA A 109 -14.738 30.838 -3.676 1.00 0.00 C
|
| 902 |
+
ATOM 901 C ALA A 109 -14.047 31.592 -4.808 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB ALA A 109 -16.223 30.666 -3.983 1.00 0.00 C
|
| 904 |
+
ATOM 903 O ALA A 109 -13.367 30.988 -5.641 1.00 0.00 O
|
| 905 |
+
ATOM 904 N ILE A 110 -14.242 32.889 -4.823 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA ILE A 110 -13.627 33.699 -5.870 1.00 0.00 C
|
| 907 |
+
ATOM 906 C ILE A 110 -12.106 33.590 -5.780 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB ILE A 110 -14.065 35.177 -5.771 1.00 0.00 C
|
| 909 |
+
ATOM 908 O ILE A 110 -11.431 33.388 -6.792 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG1 ILE A 110 -15.564 35.311 -6.066 1.00 0.00 C
|
| 911 |
+
ATOM 910 CG2 ILE A 110 -13.239 36.049 -6.722 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 ILE A 110 -16.142 36.676 -5.724 1.00 0.00 C
|
| 913 |
+
ATOM 912 N ILE A 111 -11.597 33.708 -4.617 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ILE A 111 -10.153 33.685 -4.409 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ILE A 111 -9.599 32.315 -4.794 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ILE A 111 -9.785 34.021 -2.947 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ILE A 111 -8.593 32.221 -5.502 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG1 ILE A 111 -9.977 35.518 -2.679 1.00 0.00 C
|
| 919 |
+
ATOM 918 CG2 ILE A 111 -8.349 33.588 -2.638 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 ILE A 111 -9.978 35.887 -1.202 1.00 0.00 C
|
| 921 |
+
ATOM 920 N LYS A 112 -10.240 31.284 -4.383 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA LYS A 112 -9.817 29.926 -4.711 1.00 0.00 C
|
| 923 |
+
ATOM 922 C LYS A 112 -9.803 29.703 -6.220 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB LYS A 112 -10.734 28.901 -4.040 1.00 0.00 C
|
| 925 |
+
ATOM 924 O LYS A 112 -8.889 29.071 -6.752 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG LYS A 112 -10.317 27.456 -4.265 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD LYS A 112 -11.253 26.486 -3.556 1.00 0.00 C
|
| 928 |
+
ATOM 927 CE LYS A 112 -10.856 25.038 -3.808 1.00 0.00 C
|
| 929 |
+
ATOM 928 NZ LYS A 112 -11.768 24.084 -3.109 1.00 0.00 N
|
| 930 |
+
ATOM 929 N GLU A 113 -10.716 30.219 -6.917 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA GLU A 113 -10.871 30.019 -8.354 1.00 0.00 C
|
| 932 |
+
ATOM 931 C GLU A 113 -9.866 30.857 -9.140 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB GLU A 113 -12.297 30.359 -8.795 1.00 0.00 C
|
| 934 |
+
ATOM 933 O GLU A 113 -9.290 30.385 -10.123 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG GLU A 113 -12.560 30.111 -10.273 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD GLU A 113 -13.990 30.420 -10.688 1.00 0.00 C
|
| 937 |
+
ATOM 936 OE1 GLU A 113 -14.835 30.685 -9.803 1.00 0.00 O
|
| 938 |
+
ATOM 937 OE2 GLU A 113 -14.267 30.398 -11.908 1.00 0.00 O
|
| 939 |
+
ATOM 938 N GLU A 114 -9.553 31.994 -8.622 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA GLU A 114 -8.887 32.952 -9.498 1.00 0.00 C
|
| 941 |
+
ATOM 940 C GLU A 114 -7.443 33.187 -9.063 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB GLU A 114 -9.650 34.280 -9.522 1.00 0.00 C
|
| 943 |
+
ATOM 942 O GLU A 114 -6.612 33.628 -9.860 1.00 0.00 O
|
| 944 |
+
ATOM 943 CG GLU A 114 -11.024 34.187 -10.169 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD GLU A 114 -11.713 35.535 -10.310 1.00 0.00 C
|
| 946 |
+
ATOM 945 OE1 GLU A 114 -11.057 36.579 -10.088 1.00 0.00 O
|
| 947 |
+
ATOM 946 OE2 GLU A 114 -12.919 35.548 -10.645 1.00 0.00 O
|
| 948 |
+
ATOM 947 N LEU A 115 -7.139 32.929 -7.866 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA LEU A 115 -5.815 33.251 -7.343 1.00 0.00 C
|
| 950 |
+
ATOM 949 C LEU A 115 -4.808 32.165 -7.705 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB LEU A 115 -5.869 33.429 -5.823 1.00 0.00 C
|
| 952 |
+
ATOM 951 O LEU A 115 -5.054 30.981 -7.467 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG LEU A 115 -4.579 33.901 -5.150 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 LEU A 115 -4.289 35.351 -5.518 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 LEU A 115 -4.674 33.735 -3.637 1.00 0.00 C
|
| 956 |
+
ATOM 955 N ASP A 116 -3.703 32.633 -8.337 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA ASP A 116 -2.570 31.750 -8.596 1.00 0.00 C
|
| 958 |
+
ATOM 957 C ASP A 116 -1.823 31.422 -7.305 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB ASP A 116 -1.616 32.385 -9.610 1.00 0.00 C
|
| 960 |
+
ATOM 959 O ASP A 116 -1.345 32.323 -6.612 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG ASP A 116 -0.492 31.454 -10.031 1.00 0.00 C
|
| 962 |
+
ATOM 961 OD1 ASP A 116 -0.096 30.577 -9.232 1.00 0.00 O
|
| 963 |
+
ATOM 962 OD2 ASP A 116 0.003 31.599 -11.170 1.00 0.00 O
|
| 964 |
+
ATOM 963 N GLU A 117 -1.728 30.098 -6.894 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA GLU A 117 -1.084 29.670 -5.657 1.00 0.00 C
|
| 966 |
+
ATOM 965 C GLU A 117 0.365 30.144 -5.595 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB GLU A 117 -1.146 28.147 -5.516 1.00 0.00 C
|
| 968 |
+
ATOM 967 O GLU A 117 0.859 30.512 -4.527 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG GLU A 117 -2.536 27.615 -5.199 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD GLU A 117 -2.581 26.101 -5.063 1.00 0.00 C
|
| 971 |
+
ATOM 970 OE1 GLU A 117 -1.530 25.444 -5.237 1.00 0.00 O
|
| 972 |
+
ATOM 971 OE2 GLU A 117 -3.678 25.567 -4.781 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ASP A 118 1.025 30.123 -6.729 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 118 2.405 30.598 -6.781 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 118 2.486 32.087 -6.452 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 118 3.012 30.330 -8.159 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 118 3.430 32.533 -5.796 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 118 3.276 28.857 -8.416 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 118 3.383 28.078 -7.443 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 118 3.381 28.471 -9.600 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 119 1.458 32.773 -6.883 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 119 1.411 34.207 -6.621 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 119 1.234 34.479 -5.132 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 119 0.275 34.861 -7.413 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 119 1.927 35.325 -4.564 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 119 0.122 36.335 -7.148 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 119 1.024 37.248 -7.681 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 119 -0.924 36.807 -6.367 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 119 0.885 38.613 -7.439 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 119 -1.071 38.169 -6.120 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 119 -0.164 39.070 -6.656 1.00 0.00 C
|
| 992 |
+
ATOM 991 N GLU A 120 0.384 33.782 -4.478 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA GLU A 120 0.200 33.953 -3.041 1.00 0.00 C
|
| 994 |
+
ATOM 993 C GLU A 120 1.466 33.583 -2.274 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB GLU A 120 -0.979 33.111 -2.546 1.00 0.00 C
|
| 996 |
+
ATOM 995 O GLU A 120 1.844 34.269 -1.322 1.00 0.00 O
|
| 997 |
+
ATOM 996 CG GLU A 120 -1.229 33.222 -1.050 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD GLU A 120 -1.618 34.623 -0.608 1.00 0.00 C
|
| 999 |
+
ATOM 998 OE1 GLU A 120 -1.989 35.450 -1.471 1.00 0.00 O
|
| 1000 |
+
ATOM 999 OE2 GLU A 120 -1.549 34.898 0.611 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N GLN A 121 2.040 32.541 -2.681 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA GLN A 121 3.290 32.129 -2.051 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C GLN A 121 4.358 33.209 -2.190 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB GLN A 121 3.789 30.815 -2.655 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O GLN A 121 5.099 33.483 -1.244 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG GLN A 121 5.019 30.246 -1.960 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD GLN A 121 5.401 28.872 -2.476 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 NE2 GLN A 121 6.385 28.251 -1.835 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 OE1 GLN A 121 4.816 28.372 -3.442 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N LEU A 122 4.362 33.797 -3.305 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA LEU A 122 5.303 34.885 -3.544 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C LEU A 122 5.028 36.058 -2.609 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB LEU A 122 5.226 35.351 -5.000 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O LEU A 122 5.954 36.615 -2.015 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG LEU A 122 6.122 36.529 -5.385 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD1 LEU A 122 7.586 36.185 -5.132 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CD2 LEU A 122 5.902 36.916 -6.844 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N CYS A 123 3.842 36.433 -2.447 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA CYS A 123 3.465 37.506 -1.533 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C CYS A 123 3.876 37.173 -0.104 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB CYS A 123 1.959 37.760 -1.595 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O CYS A 123 4.402 38.028 0.611 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 SG CYS A 123 1.403 38.459 -3.164 1.00 0.00 S
|
| 1024 |
+
ATOM 1023 N GLU A 124 3.703 35.951 0.298 1.00 0.00 N
|
| 1025 |
+
ATOM 1024 CA GLU A 124 4.054 35.509 1.644 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 C GLU A 124 5.565 35.541 1.858 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CB GLU A 124 3.515 34.102 1.906 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 O GLU A 124 6.038 35.937 2.926 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 CG GLU A 124 2.000 34.037 2.033 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CD GLU A 124 1.469 32.619 2.171 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 OE1 GLU A 124 2.258 31.657 2.019 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 OE2 GLU A 124 0.255 32.467 2.432 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 N GLU A 125 6.277 35.223 0.858 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLU A 125 7.735 35.245 0.949 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLU A 125 8.256 36.672 1.100 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CB GLU A 125 8.360 34.584 -0.282 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 O GLU A 125 9.162 36.926 1.897 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 CG GLU A 125 8.211 33.070 -0.309 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CD GLU A 125 8.632 32.449 -1.632 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OE1 GLU A 125 9.089 33.191 -2.532 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OE2 GLU A 125 8.504 31.213 -1.769 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N ILE A 126 7.683 37.485 0.350 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA ILE A 126 8.102 38.882 0.415 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C ILE A 126 7.770 39.456 1.791 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB ILE A 126 7.435 39.725 -0.693 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O ILE A 126 8.596 40.137 2.402 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG1 ILE A 126 7.925 39.276 -2.075 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CG2 ILE A 126 7.705 41.216 -0.474 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD1 ILE A 126 7.128 39.858 -3.234 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N GLN A 127 6.593 39.117 2.289 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA GLN A 127 6.185 39.606 3.602 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C GLN A 127 7.114 39.087 4.695 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB GLN A 127 4.742 39.197 3.902 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O GLN A 127 7.502 39.835 5.596 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG GLN A 127 4.231 39.689 5.250 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD GLN A 127 2.807 39.249 5.535 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 NE2 GLN A 127 2.311 39.580 6.721 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 OE1 GLN A 127 2.158 38.618 4.693 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 N GLU A 128 7.501 37.901 4.621 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA GLU A 128 8.358 37.269 5.619 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C GLU A 128 9.757 37.880 5.612 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB GLU A 128 8.442 35.759 5.378 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O GLU A 128 10.411 37.960 6.654 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG GLU A 128 7.182 35.002 5.774 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD GLU A 128 7.218 33.533 5.386 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OE1 GLU A 128 8.264 33.064 4.884 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 OE2 GLU A 128 6.192 32.846 5.585 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 129 10.112 38.217 4.445 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 129 11.443 38.800 4.319 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 129 11.483 40.215 4.886 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 129 11.885 38.817 2.855 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 129 12.559 40.749 5.162 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 129 11.117 39.744 2.108 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N ARG A 130 10.367 40.689 5.159 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 130 10.277 42.014 5.764 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 130 10.341 41.928 7.285 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 130 8.988 42.717 5.333 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 130 10.938 42.786 7.937 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 130 8.973 43.134 3.871 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 130 7.664 43.813 3.491 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 130 7.694 44.313 2.121 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 130 5.639 45.359 2.237 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 130 6.861 45.439 0.300 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 130 6.731 45.036 1.556 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OXT ARG A 130 9.686 40.932 7.212 1.00 0.00 O
|
| 1086 |
+
TER 1085 ARG A 130
|
| 1087 |
+
END
|
6s56/6s56_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s56/6s56_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,84 @@
|
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|
|
|
|
|
|
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|
|
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|
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|
|
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|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6s56_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 4.711 1.128 0.781 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -0.696 0.296 -1.802 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 5.501 -1.502 -0.947 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 5.952 -1.434 0.426 1.00 0.00 N
|
| 6 |
+
HETATM 5 C4 UNL 1 7.208 -2.149 0.517 1.00 0.00 C
|
| 7 |
+
HETATM 6 S1 UNL 1 6.166 0.200 0.864 1.00 0.00 S
|
| 8 |
+
HETATM 7 O1 UNL 1 7.207 0.890 0.002 1.00 0.00 O
|
| 9 |
+
HETATM 8 O2 UNL 1 6.702 0.286 2.285 1.00 0.00 O
|
| 10 |
+
HETATM 9 C5 UNL 1 3.480 0.606 0.401 1.00 0.00 C
|
| 11 |
+
HETATM 10 C6 UNL 1 2.350 1.373 0.348 1.00 0.00 C
|
| 12 |
+
HETATM 11 N2 UNL 1 1.077 0.850 -0.041 1.00 0.00 N
|
| 13 |
+
HETATM 12 C7 UNL 1 0.623 0.835 -1.379 1.00 0.00 C
|
| 14 |
+
HETATM 13 O3 UNL 1 1.390 1.310 -2.256 1.00 0.00 O
|
| 15 |
+
HETATM 14 N3 UNL 1 -1.456 -0.211 -0.679 1.00 0.00 N
|
| 16 |
+
HETATM 15 C8 UNL 1 -1.443 -1.550 -0.152 1.00 0.00 C
|
| 17 |
+
HETATM 16 O4 UNL 1 -0.746 -2.496 -0.609 1.00 0.00 O
|
| 18 |
+
HETATM 17 N4 UNL 1 -2.332 -1.639 0.956 1.00 0.00 N
|
| 19 |
+
HETATM 18 C9 UNL 1 -3.215 -0.506 0.847 1.00 0.00 C
|
| 20 |
+
HETATM 19 C10 UNL 1 -3.744 -0.058 2.176 1.00 0.00 C
|
| 21 |
+
HETATM 20 C11 UNL 1 -4.521 1.204 2.031 1.00 0.00 C
|
| 22 |
+
HETATM 21 C12 UNL 1 -5.448 1.254 0.866 1.00 0.00 C
|
| 23 |
+
HETATM 22 C13 UNL 1 -5.448 0.055 0.016 1.00 0.00 C
|
| 24 |
+
HETATM 23 C14 UNL 1 -6.547 -0.195 -0.766 1.00 0.00 C
|
| 25 |
+
HETATM 24 C15 UNL 1 -6.593 -1.306 -1.580 1.00 0.00 C
|
| 26 |
+
HETATM 25 C16 UNL 1 -5.523 -2.180 -1.611 1.00 0.00 C
|
| 27 |
+
HETATM 26 C17 UNL 1 -4.418 -1.928 -0.824 1.00 0.00 C
|
| 28 |
+
HETATM 27 C18 UNL 1 -4.385 -0.815 -0.016 1.00 0.00 C
|
| 29 |
+
HETATM 28 C19 UNL 1 -2.388 0.490 0.160 1.00 0.00 C
|
| 30 |
+
HETATM 29 O5 UNL 1 -2.398 1.757 0.216 1.00 0.00 O
|
| 31 |
+
HETATM 30 C20 UNL 1 2.433 2.709 0.684 1.00 0.00 C
|
| 32 |
+
HETATM 31 C21 UNL 1 3.637 3.290 1.072 1.00 0.00 C
|
| 33 |
+
HETATM 32 C22 UNL 1 4.738 2.467 1.106 1.00 0.00 C
|
| 34 |
+
HETATM 33 CL1 UNL 1 6.268 3.204 1.599 1.00 0.00 CL
|
| 35 |
+
HETATM 34 H1 UNL 1 -1.274 1.035 -2.400 1.00 0.00 H
|
| 36 |
+
HETATM 35 H2 UNL 1 -0.516 -0.568 -2.476 1.00 0.00 H
|
| 37 |
+
HETATM 36 H3 UNL 1 4.592 -2.136 -1.051 1.00 0.00 H
|
| 38 |
+
HETATM 37 H4 UNL 1 5.298 -0.478 -1.334 1.00 0.00 H
|
| 39 |
+
HETATM 38 H5 UNL 1 6.272 -1.983 -1.580 1.00 0.00 H
|
| 40 |
+
HETATM 39 H6 UNL 1 7.100 -3.213 0.252 1.00 0.00 H
|
| 41 |
+
HETATM 40 H7 UNL 1 7.697 -2.044 1.496 1.00 0.00 H
|
| 42 |
+
HETATM 41 H8 UNL 1 7.914 -1.708 -0.240 1.00 0.00 H
|
| 43 |
+
HETATM 42 H9 UNL 1 3.411 -0.422 0.142 1.00 0.00 H
|
| 44 |
+
HETATM 43 H10 UNL 1 0.445 0.458 0.690 1.00 0.00 H
|
| 45 |
+
HETATM 44 H11 UNL 1 -2.375 -2.354 1.712 1.00 0.00 H
|
| 46 |
+
HETATM 45 H12 UNL 1 -2.886 0.137 2.868 1.00 0.00 H
|
| 47 |
+
HETATM 46 H13 UNL 1 -4.314 -0.886 2.619 1.00 0.00 H
|
| 48 |
+
HETATM 47 H14 UNL 1 -3.807 2.073 2.054 1.00 0.00 H
|
| 49 |
+
HETATM 48 H15 UNL 1 -5.124 1.330 2.977 1.00 0.00 H
|
| 50 |
+
HETATM 49 H16 UNL 1 -5.248 2.140 0.195 1.00 0.00 H
|
| 51 |
+
HETATM 50 H17 UNL 1 -6.513 1.419 1.205 1.00 0.00 H
|
| 52 |
+
HETATM 51 H18 UNL 1 -7.420 0.451 -0.788 1.00 0.00 H
|
| 53 |
+
HETATM 52 H19 UNL 1 -7.486 -1.483 -2.197 1.00 0.00 H
|
| 54 |
+
HETATM 53 H20 UNL 1 -5.569 -3.049 -2.253 1.00 0.00 H
|
| 55 |
+
HETATM 54 H21 UNL 1 -3.581 -2.593 -0.836 1.00 0.00 H
|
| 56 |
+
HETATM 55 H22 UNL 1 1.542 3.304 0.640 1.00 0.00 H
|
| 57 |
+
HETATM 56 H23 UNL 1 3.701 4.339 1.335 1.00 0.00 H
|
| 58 |
+
CONECT 1 6 9 9 32
|
| 59 |
+
CONECT 2 12 14 34 35
|
| 60 |
+
CONECT 3 4 36 37 38
|
| 61 |
+
CONECT 4 5 6
|
| 62 |
+
CONECT 5 39 40 41
|
| 63 |
+
CONECT 6 7 7 8 8
|
| 64 |
+
CONECT 9 10 42
|
| 65 |
+
CONECT 10 11 30 30
|
| 66 |
+
CONECT 11 12 43
|
| 67 |
+
CONECT 12 13 13
|
| 68 |
+
CONECT 14 15 28
|
| 69 |
+
CONECT 15 16 16 17
|
| 70 |
+
CONECT 17 18 44
|
| 71 |
+
CONECT 18 19 27 28
|
| 72 |
+
CONECT 19 20 45 46
|
| 73 |
+
CONECT 20 21 47 48
|
| 74 |
+
CONECT 21 22 49 50
|
| 75 |
+
CONECT 22 23 23 27
|
| 76 |
+
CONECT 23 24 51
|
| 77 |
+
CONECT 24 25 25 52
|
| 78 |
+
CONECT 25 26 53
|
| 79 |
+
CONECT 26 27 27 54
|
| 80 |
+
CONECT 28 29 29
|
| 81 |
+
CONECT 30 31 55
|
| 82 |
+
CONECT 31 32 32 56
|
| 83 |
+
CONECT 32 33
|
| 84 |
+
END
|
6s57/6s57_ligand.mol2
ADDED
|
@@ -0,0 +1,134 @@
|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
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|
|
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|
|
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|
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|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:49 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6s57_ligand
|
| 7 |
+
58 60 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C10 -22.7140 46.8850 8.4410 C.ar 1 KVT 0.0615
|
| 14 |
+
2 C13 -24.5450 48.5300 8.0040 C.2 1 KVT 0.2293
|
| 15 |
+
3 C15 -24.7810 49.8810 7.3520 C.3 1 KVT 0.1531
|
| 16 |
+
4 C24 -29.4980 49.7570 7.4790 C.3 1 KVT -0.0321
|
| 17 |
+
5 C28 -28.9160 51.8500 6.1720 C.3 1 KVT -0.0321
|
| 18 |
+
6 C01 -20.8160 43.2400 9.8220 C.3 1 KVT -0.0362
|
| 19 |
+
7 C05 -21.5110 44.4960 9.3660 C.ar 1 KVT -0.0342
|
| 20 |
+
8 C06 -20.8230 45.4090 8.5680 C.ar 1 KVT -0.0717
|
| 21 |
+
9 C08 -21.4020 46.5780 8.1080 C.ar 1 KVT -0.0472
|
| 22 |
+
10 N11 -23.2640 48.0940 7.9420 N.am 1 KVT -0.2357
|
| 23 |
+
11 O14 -25.4630 47.9170 8.5410 O.2 1 KVT -0.3831
|
| 24 |
+
12 N18 -26.1420 50.3680 7.5120 N.am 1 KVT -0.1488
|
| 25 |
+
13 C19 -26.5780 51.1530 8.5740 C.2 1 KVT 0.2921
|
| 26 |
+
14 O20 -25.8880 51.5360 9.5100 O.2 1 KVT -0.3909
|
| 27 |
+
15 N21 -27.8950 51.4060 8.3780 N.am 1 KVT -0.2572
|
| 28 |
+
16 C23 -28.4150 50.7890 7.1550 C.3 1 KVT 0.1334
|
| 29 |
+
17 C32 -27.1620 50.1060 6.6250 C.2 1 KVT 0.2567
|
| 30 |
+
18 O33 -27.0630 49.4440 5.6080 O.2 1 KVT -0.3310
|
| 31 |
+
19 C34 -23.4320 45.9910 9.2280 C.ar 1 KVT -0.0208
|
| 32 |
+
20 C36 -22.8420 44.8200 9.6870 C.ar 1 KVT 0.0968
|
| 33 |
+
21 S37 -23.8370 43.7450 10.6920 S.o2 1 KVT 0.0649
|
| 34 |
+
22 O38 -23.1340 43.5220 11.9160 O.2 1 KVT -0.1514
|
| 35 |
+
23 O39 -24.2140 42.6320 9.8810 O.2 1 KVT -0.1514
|
| 36 |
+
24 N40 -25.2140 44.5320 11.0810 N.am 1 KVT -0.2352
|
| 37 |
+
25 C41 -25.1640 45.5180 12.1800 C.3 1 KVT 0.0295
|
| 38 |
+
26 C44 -26.4420 46.3030 12.4070 C.3 1 KVT -0.0359
|
| 39 |
+
27 C47 -27.6680 45.4610 12.6900 C.3 1 KVT -0.0515
|
| 40 |
+
28 C50 -28.4030 44.9760 11.4690 C.3 1 KVT -0.0515
|
| 41 |
+
29 C53 -27.5990 44.0990 10.5340 C.3 1 KVT -0.0359
|
| 42 |
+
30 C56 -26.2800 44.6580 10.0670 C.3 1 KVT 0.0295
|
| 43 |
+
31 H1 -24.5664 49.7919 6.2768 H 1 KVT 0.0825
|
| 44 |
+
32 H2 -24.0937 50.6114 7.8038 H 1 KVT 0.0825
|
| 45 |
+
33 H3 -29.8700 49.3104 6.5451 H 1 KVT 0.0241
|
| 46 |
+
34 H4 -30.3283 50.2499 8.0059 H 1 KVT 0.0241
|
| 47 |
+
35 H5 -29.0740 48.9690 8.1188 H 1 KVT 0.0241
|
| 48 |
+
36 H6 -28.1097 52.5695 5.9667 H 1 KVT 0.0241
|
| 49 |
+
37 H7 -29.7761 52.3781 6.6094 H 1 KVT 0.0241
|
| 50 |
+
38 H8 -29.2222 51.3649 5.2334 H 1 KVT 0.0241
|
| 51 |
+
39 H9 -19.7862 43.2299 9.4356 H 1 KVT 0.0363
|
| 52 |
+
40 H10 -21.3588 42.3620 9.4420 H 1 KVT 0.0363
|
| 53 |
+
41 H11 -20.7954 43.2108 10.9214 H 1 KVT 0.0363
|
| 54 |
+
42 H12 -19.7953 45.1946 8.2978 H 1 KVT 0.0520
|
| 55 |
+
43 H13 -20.8295 47.2562 7.4857 H 1 KVT 0.0487
|
| 56 |
+
44 H14 -22.6198 48.7060 7.4832 H 1 KVT 0.2235
|
| 57 |
+
45 H15 -28.4521 51.9549 9.0012 H 1 KVT 0.1839
|
| 58 |
+
46 H16 -24.4619 46.2100 9.4858 H 1 KVT 0.0506
|
| 59 |
+
47 H17 -24.3603 46.2350 11.9567 H 1 KVT 0.0478
|
| 60 |
+
48 H18 -24.9270 44.9791 13.1092 H 1 KVT 0.0478
|
| 61 |
+
49 H19 -26.6397 46.9014 11.5054 H 1 KVT 0.0281
|
| 62 |
+
50 H20 -26.2831 46.9734 13.2645 H 1 KVT 0.0281
|
| 63 |
+
51 H21 -28.3649 46.0641 13.2905 H 1 KVT 0.0266
|
| 64 |
+
52 H22 -27.3513 44.5812 13.2694 H 1 KVT 0.0266
|
| 65 |
+
53 H23 -28.7392 45.8571 10.9028 H 1 KVT 0.0266
|
| 66 |
+
54 H24 -29.2780 44.4006 11.8056 H 1 KVT 0.0266
|
| 67 |
+
55 H25 -28.2150 43.9044 9.6437 H 1 KVT 0.0281
|
| 68 |
+
56 H26 -27.3964 43.1511 11.0541 H 1 KVT 0.0281
|
| 69 |
+
57 H27 -25.9695 44.1162 9.1614 H 1 KVT 0.0478
|
| 70 |
+
58 H28 -26.4144 45.7235 9.8289 H 1 KVT 0.0478
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 1 9 ar
|
| 73 |
+
2 10 1 1
|
| 74 |
+
3 1 19 ar
|
| 75 |
+
4 3 2 1
|
| 76 |
+
5 2 10 am
|
| 77 |
+
6 2 11 2
|
| 78 |
+
7 12 3 1
|
| 79 |
+
8 16 4 1
|
| 80 |
+
9 16 5 1
|
| 81 |
+
10 7 6 1
|
| 82 |
+
11 8 7 ar
|
| 83 |
+
12 7 20 ar
|
| 84 |
+
13 9 8 ar
|
| 85 |
+
14 13 12 am
|
| 86 |
+
15 12 17 am
|
| 87 |
+
16 13 14 2
|
| 88 |
+
17 15 13 am
|
| 89 |
+
18 15 16 1
|
| 90 |
+
19 16 17 1
|
| 91 |
+
20 17 18 2
|
| 92 |
+
21 19 20 ar
|
| 93 |
+
22 20 21 1
|
| 94 |
+
23 21 22 2
|
| 95 |
+
24 21 23 2
|
| 96 |
+
25 21 24 am
|
| 97 |
+
26 24 25 1
|
| 98 |
+
27 24 30 1
|
| 99 |
+
28 25 26 1
|
| 100 |
+
29 26 27 1
|
| 101 |
+
30 27 28 1
|
| 102 |
+
31 28 29 1
|
| 103 |
+
32 29 30 1
|
| 104 |
+
33 3 31 1
|
| 105 |
+
34 3 32 1
|
| 106 |
+
35 4 33 1
|
| 107 |
+
36 4 34 1
|
| 108 |
+
37 4 35 1
|
| 109 |
+
38 5 36 1
|
| 110 |
+
39 5 37 1
|
| 111 |
+
40 5 38 1
|
| 112 |
+
41 6 39 1
|
| 113 |
+
42 6 40 1
|
| 114 |
+
43 6 41 1
|
| 115 |
+
44 8 42 1
|
| 116 |
+
45 9 43 1
|
| 117 |
+
46 10 44 1
|
| 118 |
+
47 15 45 1
|
| 119 |
+
48 19 46 1
|
| 120 |
+
49 25 47 1
|
| 121 |
+
50 25 48 1
|
| 122 |
+
51 26 49 1
|
| 123 |
+
52 26 50 1
|
| 124 |
+
53 27 51 1
|
| 125 |
+
54 27 52 1
|
| 126 |
+
55 28 53 1
|
| 127 |
+
56 28 54 1
|
| 128 |
+
57 29 55 1
|
| 129 |
+
58 29 56 1
|
| 130 |
+
59 30 57 1
|
| 131 |
+
60 30 58 1
|
| 132 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 133 |
+
1 KVT 1
|
| 134 |
+
|
6s57/6s57_ligand.sdf
ADDED
|
@@ -0,0 +1,124 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6s57_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-22.7140 46.8850 8.4410 C 0 0 0 0 0
|
| 6 |
+
-24.5450 48.5300 8.0040 C 0 0 0 0 0
|
| 7 |
+
-24.7810 49.8810 7.3520 C 0 0 0 0 0
|
| 8 |
+
-29.4980 49.7570 7.4790 C 0 0 0 0 0
|
| 9 |
+
-28.9160 51.8500 6.1720 C 0 0 0 0 0
|
| 10 |
+
-20.8160 43.2400 9.8220 C 0 0 0 0 0
|
| 11 |
+
-21.5110 44.4960 9.3660 C 0 0 0 0 0
|
| 12 |
+
-20.8230 45.4090 8.5680 C 0 0 0 0 0
|
| 13 |
+
-21.4020 46.5780 8.1080 C 0 0 0 0 0
|
| 14 |
+
-23.2640 48.0940 7.9420 N 0 0 0 0 0
|
| 15 |
+
-25.4630 47.9170 8.5410 O 0 0 0 0 0
|
| 16 |
+
-26.1420 50.3680 7.5120 N 0 0 0 0 0
|
| 17 |
+
-26.5780 51.1530 8.5740 C 0 0 0 0 0
|
| 18 |
+
-25.8880 51.5360 9.5100 O 0 0 0 0 0
|
| 19 |
+
-27.8950 51.4060 8.3780 N 0 0 0 0 0
|
| 20 |
+
-28.4150 50.7890 7.1550 C 0 0 0 0 0
|
| 21 |
+
-27.1620 50.1060 6.6250 C 0 0 0 0 0
|
| 22 |
+
-27.0630 49.4440 5.6080 O 0 0 0 0 0
|
| 23 |
+
-23.4320 45.9910 9.2280 C 0 0 0 0 0
|
| 24 |
+
-22.8420 44.8200 9.6870 C 0 0 0 0 0
|
| 25 |
+
-23.8370 43.7450 10.6920 S 0 0 0 0 0
|
| 26 |
+
-23.1340 43.5220 11.9160 O 0 0 0 0 0
|
| 27 |
+
-24.2140 42.6320 9.8810 O 0 0 0 0 0
|
| 28 |
+
-25.2140 44.5320 11.0810 N 0 0 0 0 0
|
| 29 |
+
-25.1640 45.5180 12.1800 C 0 0 0 0 0
|
| 30 |
+
-26.4420 46.3030 12.4070 C 0 0 0 0 0
|
| 31 |
+
-27.6680 45.4610 12.6900 C 0 0 0 0 0
|
| 32 |
+
-28.4030 44.9760 11.4690 C 0 0 0 0 0
|
| 33 |
+
-27.5990 44.0990 10.5340 C 0 0 0 0 0
|
| 34 |
+
-26.2800 44.6580 10.0670 C 0 0 0 0 0
|
| 35 |
+
-24.5954 49.7679 6.2839 H 0 0 0 0 0
|
| 36 |
+
-24.1160 50.5988 7.8322 H 0 0 0 0 0
|
| 37 |
+
-29.0766 48.9768 8.1130 H 0 0 0 0 0
|
| 38 |
+
-30.3201 50.2466 8.0011 H 0 0 0 0 0
|
| 39 |
+
-29.8658 49.3152 6.5529 H 0 0 0 0 0
|
| 40 |
+
-29.7143 52.4274 6.6383 H 0 0 0 0 0
|
| 41 |
+
-28.0936 52.5139 5.9056 H 0 0 0 0 0
|
| 42 |
+
-29.2957 51.3616 5.2746 H 0 0 0 0 0
|
| 43 |
+
-20.5090 42.6598 8.9518 H 0 0 0 0 0
|
| 44 |
+
-19.9383 43.5055 10.4114 H 0 0 0 0 0
|
| 45 |
+
-21.4995 42.6490 10.4317 H 0 0 0 0 0
|
| 46 |
+
-19.7897 45.1935 8.2963 H 0 0 0 0 0
|
| 47 |
+
-20.8263 47.2600 7.4823 H 0 0 0 0 0
|
| 48 |
+
-22.6070 48.7183 7.4740 H 0 0 0 0 0
|
| 49 |
+
-28.4632 51.9659 9.0137 H 0 0 0 0 0
|
| 50 |
+
-24.4676 46.2112 9.4872 H 0 0 0 0 0
|
| 51 |
+
-24.3958 46.2437 11.9129 H 0 0 0 0 0
|
| 52 |
+
-24.9770 44.9557 13.0949 H 0 0 0 0 0
|
| 53 |
+
-26.6423 46.8513 11.4865 H 0 0 0 0 0
|
| 54 |
+
-26.2773 46.9250 13.2869 H 0 0 0 0 0
|
| 55 |
+
-28.3620 46.0925 13.2447 H 0 0 0 0 0
|
| 56 |
+
-27.3245 44.5745 13.2231 H 0 0 0 0 0
|
| 57 |
+
-28.6824 45.8632 10.9007 H 0 0 0 0 0
|
| 58 |
+
-29.2349 44.3694 11.8267 H 0 0 0 0 0
|
| 59 |
+
-28.2082 43.9690 9.6396 H 0 0 0 0 0
|
| 60 |
+
-27.3648 43.1929 11.0928 H 0 0 0 0 0
|
| 61 |
+
-25.9715 44.0944 9.1865 H 0 0 0 0 0
|
| 62 |
+
-26.4212 45.7190 9.8611 H 0 0 0 0 0
|
| 63 |
+
1 9 4 0 0 0
|
| 64 |
+
10 1 1 0 0 0
|
| 65 |
+
1 19 4 0 0 0
|
| 66 |
+
3 2 1 0 0 0
|
| 67 |
+
2 10 1 0 0 0
|
| 68 |
+
2 11 2 0 0 0
|
| 69 |
+
12 3 1 0 0 0
|
| 70 |
+
16 4 1 0 0 0
|
| 71 |
+
16 5 1 0 0 0
|
| 72 |
+
7 6 1 0 0 0
|
| 73 |
+
8 7 4 0 0 0
|
| 74 |
+
7 20 4 0 0 0
|
| 75 |
+
9 8 4 0 0 0
|
| 76 |
+
13 12 1 0 0 0
|
| 77 |
+
12 17 1 0 0 0
|
| 78 |
+
13 14 2 0 0 0
|
| 79 |
+
15 13 1 0 0 0
|
| 80 |
+
15 16 1 0 0 0
|
| 81 |
+
16 17 1 0 0 0
|
| 82 |
+
17 18 2 0 0 0
|
| 83 |
+
19 20 4 0 0 0
|
| 84 |
+
20 21 1 0 0 0
|
| 85 |
+
21 22 2 0 0 0
|
| 86 |
+
21 23 2 0 0 0
|
| 87 |
+
21 24 1 0 0 0
|
| 88 |
+
24 25 1 0 0 0
|
| 89 |
+
24 30 1 0 0 0
|
| 90 |
+
25 26 1 0 0 0
|
| 91 |
+
26 27 1 0 0 0
|
| 92 |
+
27 28 1 0 0 0
|
| 93 |
+
28 29 1 0 0 0
|
| 94 |
+
29 30 1 0 0 0
|
| 95 |
+
3 31 1 0 0 0
|
| 96 |
+
3 32 1 0 0 0
|
| 97 |
+
4 33 1 0 0 0
|
| 98 |
+
4 34 1 0 0 0
|
| 99 |
+
4 35 1 0 0 0
|
| 100 |
+
5 36 1 0 0 0
|
| 101 |
+
5 37 1 0 0 0
|
| 102 |
+
5 38 1 0 0 0
|
| 103 |
+
6 39 1 0 0 0
|
| 104 |
+
6 40 1 0 0 0
|
| 105 |
+
6 41 1 0 0 0
|
| 106 |
+
8 42 1 0 0 0
|
| 107 |
+
9 43 1 0 0 0
|
| 108 |
+
10 44 1 0 0 0
|
| 109 |
+
15 45 1 0 0 0
|
| 110 |
+
19 46 1 0 0 0
|
| 111 |
+
25 47 1 0 0 0
|
| 112 |
+
25 48 1 0 0 0
|
| 113 |
+
26 49 1 0 0 0
|
| 114 |
+
26 50 1 0 0 0
|
| 115 |
+
27 51 1 0 0 0
|
| 116 |
+
27 52 1 0 0 0
|
| 117 |
+
28 53 1 0 0 0
|
| 118 |
+
28 54 1 0 0 0
|
| 119 |
+
29 55 1 0 0 0
|
| 120 |
+
29 56 1 0 0 0
|
| 121 |
+
30 57 1 0 0 0
|
| 122 |
+
30 58 1 0 0 0
|
| 123 |
+
M END
|
| 124 |
+
$$$$
|
6s57/6s57_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1087 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-08-19
|
| 2 |
+
ATOM 1 N SER A 1 12.541 45.759 -3.739 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 12.987 45.726 -5.128 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 11.840 46.042 -6.083 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 13.584 44.361 -5.468 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 10.673 46.020 -5.689 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 12.580 43.359 -5.469 1.00 0.00 O
|
| 8 |
+
ATOM 7 N MET A 2 12.136 46.440 -7.280 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA MET A 2 11.126 46.727 -8.294 1.00 0.00 C
|
| 10 |
+
ATOM 9 C MET A 2 10.220 45.520 -8.518 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB MET A 2 11.787 47.137 -9.611 1.00 0.00 C
|
| 12 |
+
ATOM 11 O MET A 2 9.010 45.670 -8.690 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG MET A 2 10.818 47.718 -10.629 1.00 0.00 C
|
| 14 |
+
ATOM 13 SD MET A 2 11.673 48.411 -12.097 1.00 0.00 S
|
| 15 |
+
ATOM 14 CE MET A 2 12.369 46.894 -12.808 1.00 0.00 C
|
| 16 |
+
ATOM 15 N GLN A 3 10.802 44.348 -8.459 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLN A 3 10.061 43.106 -8.652 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLN A 3 9.069 42.876 -7.516 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB GLN A 3 11.020 41.920 -8.760 1.00 0.00 C
|
| 20 |
+
ATOM 19 O GLN A 3 7.938 42.443 -7.750 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG GLN A 3 11.732 41.825 -10.104 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLN A 3 12.828 40.776 -10.113 1.00 0.00 C
|
| 23 |
+
ATOM 22 NE2 GLN A 3 13.523 40.656 -11.240 1.00 0.00 N
|
| 24 |
+
ATOM 23 OE1 GLN A 3 13.048 40.079 -9.118 1.00 0.00 O
|
| 25 |
+
ATOM 24 N GLU A 4 9.479 43.158 -6.308 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA GLU A 4 8.579 43.021 -5.167 1.00 0.00 C
|
| 27 |
+
ATOM 26 C GLU A 4 7.383 43.961 -5.293 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB GLU A 4 9.325 43.291 -3.858 1.00 0.00 C
|
| 29 |
+
ATOM 28 O GLU A 4 6.243 43.557 -5.056 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG GLU A 4 10.358 42.229 -3.509 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD GLU A 4 11.083 42.504 -2.201 1.00 0.00 C
|
| 32 |
+
ATOM 31 OE1 GLU A 4 11.985 41.720 -1.830 1.00 0.00 O
|
| 33 |
+
ATOM 32 OE2 GLU A 4 10.746 43.514 -1.542 1.00 0.00 O
|
| 34 |
+
ATOM 33 N GLU A 5 7.725 45.141 -5.676 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA GLU A 5 6.642 46.109 -5.814 1.00 0.00 C
|
| 36 |
+
ATOM 35 C GLU A 5 5.679 45.704 -6.928 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB GLU A 5 7.201 47.508 -6.084 1.00 0.00 C
|
| 38 |
+
ATOM 37 O GLU A 5 4.468 45.900 -6.810 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG GLU A 5 6.137 48.594 -6.147 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD GLU A 5 5.275 48.663 -4.896 1.00 0.00 C
|
| 41 |
+
ATOM 40 OE1 GLU A 5 4.083 49.029 -5.001 1.00 0.00 O
|
| 42 |
+
ATOM 41 OE2 GLU A 5 5.798 48.349 -3.804 1.00 0.00 O
|
| 43 |
+
ATOM 42 N ASP A 6 6.152 45.167 -7.985 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 5.312 44.680 -9.074 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 4.387 43.562 -8.598 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 6.174 44.188 -10.239 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 3.203 43.541 -8.941 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 6.785 45.321 -11.044 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 6.293 46.467 -10.955 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 7.765 45.066 -11.776 1.00 0.00 O
|
| 51 |
+
ATOM 50 N THR A 7 4.878 42.654 -7.833 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA THR A 7 4.095 41.558 -7.275 1.00 0.00 C
|
| 53 |
+
ATOM 52 C THR A 7 2.964 42.093 -6.402 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB THR A 7 4.979 40.604 -6.450 1.00 0.00 C
|
| 55 |
+
ATOM 54 O THR A 7 1.809 41.691 -6.558 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG2 THR A 7 4.158 39.455 -5.875 1.00 0.00 C
|
| 57 |
+
ATOM 56 OG1 THR A 7 6.008 40.069 -7.291 1.00 0.00 O
|
| 58 |
+
ATOM 57 N PHE A 8 3.243 43.030 -5.570 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA PHE A 8 2.243 43.561 -4.652 1.00 0.00 C
|
| 60 |
+
ATOM 59 C PHE A 8 1.232 44.428 -5.395 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB PHE A 8 2.911 44.372 -3.538 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PHE A 8 0.058 44.477 -5.026 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG PHE A 8 3.705 43.536 -2.571 1.00 0.00 C
|
| 64 |
+
ATOM 63 CD1 PHE A 8 3.231 42.299 -2.148 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD2 PHE A 8 4.925 43.986 -2.084 1.00 0.00 C
|
| 66 |
+
ATOM 65 CE1 PHE A 8 3.963 41.523 -1.253 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE2 PHE A 8 5.662 43.215 -1.189 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ PHE A 8 5.179 41.985 -0.774 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ARG A 9 1.695 45.017 -6.447 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 0.761 45.758 -7.289 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -0.257 44.822 -7.932 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 1.514 46.535 -8.371 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -1.453 45.121 -7.956 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 0.620 47.410 -9.236 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 1.422 48.188 -10.270 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 2.484 48.973 -9.649 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 3.996 48.673 -11.370 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 4.575 49.917 -9.534 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 3.683 49.186 -10.186 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 10 0.188 43.737 -8.442 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 -0.702 42.730 -9.012 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 -1.679 42.201 -7.965 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 0.105 41.574 -9.610 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 -2.867 42.032 -8.247 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 -0.705 40.669 -10.526 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 0.131 39.585 -11.189 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 -0.449 38.677 -11.827 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 1.375 39.643 -11.067 1.00 0.00 O
|
| 89 |
+
ATOM 88 N LEU A 11 -1.196 41.992 -6.763 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA LEU A 11 -2.055 41.552 -5.669 1.00 0.00 C
|
| 91 |
+
ATOM 90 C LEU A 11 -3.138 42.585 -5.378 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB LEU A 11 -1.227 41.294 -4.407 1.00 0.00 C
|
| 93 |
+
ATOM 92 O LEU A 11 -4.316 42.240 -5.260 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG LEU A 11 -1.997 40.812 -3.178 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 LEU A 11 -2.636 39.454 -3.451 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 LEU A 11 -1.077 40.741 -1.964 1.00 0.00 C
|
| 97 |
+
ATOM 96 N ARG A 12 -2.772 43.852 -5.315 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 -3.735 44.904 -5.006 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 -4.799 45.010 -6.094 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 -3.026 46.249 -4.833 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 -5.979 45.206 -5.798 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 -2.225 46.362 -3.545 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 -1.788 47.795 -3.278 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 -0.990 48.330 -4.377 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 1.036 47.607 -3.531 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 0.960 48.751 -5.516 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 0.333 48.228 -4.472 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ILE A 13 -4.432 44.867 -7.350 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ILE A 13 -5.369 44.887 -8.468 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ILE A 13 -6.349 43.724 -8.342 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ILE A 13 -4.632 44.822 -9.825 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ILE A 13 -7.562 43.910 -8.464 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG1 ILE A 13 -3.887 46.134 -10.092 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG2 ILE A 13 -5.614 44.509 -10.958 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD1 ILE A 13 -2.891 46.059 -11.242 1.00 0.00 C
|
| 116 |
+
ATOM 115 N PHE A 14 -5.839 42.556 -8.057 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 14 -6.653 41.359 -7.883 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 14 -7.640 41.536 -6.736 1.00 0.00 C
|
| 119 |
+
ATOM 118 CB PHE A 14 -5.766 40.136 -7.628 1.00 0.00 C
|
| 120 |
+
ATOM 119 O PHE A 14 -8.842 41.322 -6.905 1.00 0.00 O
|
| 121 |
+
ATOM 120 CG PHE A 14 -6.535 38.885 -7.297 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 14 -6.614 38.428 -5.988 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 14 -7.179 38.168 -8.297 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 14 -7.326 37.271 -5.679 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 14 -7.892 37.011 -7.996 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 14 -7.963 36.563 -6.687 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 15 -7.222 41.997 -5.570 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 15 -8.062 42.148 -4.387 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 15 -9.116 43.229 -4.604 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 15 -7.209 42.489 -3.163 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 15 -10.248 43.102 -4.132 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 15 -6.241 41.404 -2.688 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 15 -5.473 41.879 -1.459 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 15 -6.993 40.111 -2.388 1.00 0.00 C
|
| 135 |
+
ATOM 134 N ARG A 16 -8.769 44.267 -5.334 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ARG A 16 -9.744 45.295 -5.681 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ARG A 16 -10.865 44.719 -6.538 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ARG A 16 -9.066 46.454 -6.415 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ARG A 16 -12.041 45.016 -6.313 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ARG A 16 -9.895 47.727 -6.457 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD ARG A 16 -9.130 48.878 -7.094 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE ARG A 16 -8.106 49.406 -6.197 1.00 0.00 N
|
| 143 |
+
ATOM 142 NH1 ARG A 16 -6.322 48.629 -7.443 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 16 -5.951 49.794 -5.504 1.00 0.00 N
|
| 145 |
+
ATOM 144 CZ ARG A 16 -6.795 49.275 -6.383 1.00 0.00 C
|
| 146 |
+
ATOM 145 N ASN A 17 -10.539 43.912 -7.490 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA ASN A 17 -11.528 43.275 -8.353 1.00 0.00 C
|
| 148 |
+
ATOM 147 C ASN A 17 -12.452 42.353 -7.562 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB ASN A 17 -10.838 42.498 -9.476 1.00 0.00 C
|
| 150 |
+
ATOM 149 O ASN A 17 -13.672 42.401 -7.727 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG ASN A 17 -10.256 43.405 -10.543 1.00 0.00 C
|
| 152 |
+
ATOM 151 ND2 ASN A 17 -9.322 42.878 -11.325 1.00 0.00 N
|
| 153 |
+
ATOM 152 OD1 ASN A 17 -10.643 44.571 -10.663 1.00 0.00 O
|
| 154 |
+
ATOM 153 N VAL A 18 -11.914 41.516 -6.721 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA VAL A 18 -12.707 40.629 -5.877 1.00 0.00 C
|
| 156 |
+
ATOM 155 C VAL A 18 -13.666 41.452 -5.019 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB VAL A 18 -11.810 39.748 -4.978 1.00 0.00 C
|
| 158 |
+
ATOM 157 O VAL A 18 -14.867 41.179 -4.984 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 VAL A 18 -12.660 38.899 -4.035 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 VAL A 18 -10.906 38.862 -5.832 1.00 0.00 C
|
| 161 |
+
ATOM 160 N THR A 19 -13.148 42.487 -4.374 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA THR A 19 -13.948 43.295 -3.459 1.00 0.00 C
|
| 163 |
+
ATOM 162 C THR A 19 -15.066 44.014 -4.208 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB THR A 19 -13.077 44.327 -2.719 1.00 0.00 C
|
| 165 |
+
ATOM 164 O THR A 19 -16.184 44.133 -3.702 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG2 THR A 19 -13.869 45.027 -1.620 1.00 0.00 C
|
| 167 |
+
ATOM 166 OG1 THR A 19 -11.951 43.662 -2.132 1.00 0.00 O
|
| 168 |
+
ATOM 167 N HIS A 20 -14.776 44.468 -5.421 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA HIS A 20 -15.794 45.103 -6.251 1.00 0.00 C
|
| 170 |
+
ATOM 169 C HIS A 20 -16.925 44.132 -6.577 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB HIS A 20 -15.175 45.640 -7.541 1.00 0.00 C
|
| 172 |
+
ATOM 171 O HIS A 20 -18.101 44.484 -6.470 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG HIS A 20 -16.149 46.358 -8.421 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 HIS A 20 -16.614 46.064 -9.658 1.00 0.00 C
|
| 175 |
+
ATOM 174 ND1 HIS A 20 -16.761 47.535 -8.049 1.00 0.00 N
|
| 176 |
+
ATOM 175 CE1 HIS A 20 -17.562 47.935 -9.021 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE2 HIS A 20 -17.492 47.058 -10.009 1.00 0.00 N
|
| 178 |
+
ATOM 177 N ARG A 21 -16.642 42.967 -6.915 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ARG A 21 -17.644 41.948 -7.213 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ARG A 21 -18.522 41.671 -5.997 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ARG A 21 -16.972 40.655 -7.680 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ARG A 21 -19.739 41.526 -6.124 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ARG A 21 -16.418 40.725 -9.095 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD ARG A 21 -15.563 39.510 -9.426 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE ARG A 21 -16.351 38.282 -9.428 1.00 0.00 N
|
| 186 |
+
ATOM 185 NH1 ARG A 21 -14.575 36.899 -9.949 1.00 0.00 N
|
| 187 |
+
ATOM 186 NH2 ARG A 21 -16.671 36.019 -9.654 1.00 0.00 N
|
| 188 |
+
ATOM 187 CZ ARG A 21 -15.864 37.069 -9.677 1.00 0.00 C
|
| 189 |
+
ATOM 188 N LEU A 22 -17.909 41.609 -4.873 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA LEU A 22 -18.674 41.416 -3.646 1.00 0.00 C
|
| 191 |
+
ATOM 190 C LEU A 22 -19.575 42.616 -3.372 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB LEU A 22 -17.734 41.187 -2.459 1.00 0.00 C
|
| 193 |
+
ATOM 192 O LEU A 22 -20.747 42.451 -3.023 1.00 0.00 O
|
| 194 |
+
ATOM 193 CG LEU A 22 -16.853 39.939 -2.522 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD1 LEU A 22 -15.838 39.949 -1.384 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD2 LEU A 22 -17.708 38.678 -2.472 1.00 0.00 C
|
| 197 |
+
ATOM 196 N ALA A 23 -19.073 43.795 -3.620 1.00 0.00 N
|
| 198 |
+
ATOM 197 CA ALA A 23 -19.772 45.027 -3.264 1.00 0.00 C
|
| 199 |
+
ATOM 198 C ALA A 23 -20.989 45.245 -4.158 1.00 0.00 C
|
| 200 |
+
ATOM 199 CB ALA A 23 -18.826 46.221 -3.356 1.00 0.00 C
|
| 201 |
+
ATOM 200 O ALA A 23 -21.984 45.834 -3.729 1.00 0.00 O
|
| 202 |
+
ATOM 201 N ILE A 24 -20.932 44.799 -5.348 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA ILE A 24 -22.035 45.065 -6.267 1.00 0.00 C
|
| 204 |
+
ATOM 203 C ILE A 24 -23.099 43.979 -6.122 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB ILE A 24 -21.544 45.145 -7.729 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ILE A 24 -24.210 44.119 -6.639 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG1 ILE A 24 -20.929 43.808 -8.159 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG2 ILE A 24 -20.543 46.290 -7.902 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD1 ILE A 24 -20.627 43.717 -9.650 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASP A 25 -22.745 42.880 -5.617 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASP A 25 -23.728 41.840 -5.329 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASP A 25 -24.765 42.328 -4.320 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASP A 25 -23.038 40.578 -4.806 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASP A 25 -24.423 42.660 -3.183 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASP A 25 -23.965 39.378 -4.741 1.00 0.00 C
|
| 216 |
+
ATOM 215 OD1 ASP A 25 -25.167 39.551 -4.441 1.00 0.00 O
|
| 217 |
+
ATOM 216 OD2 ASP A 25 -23.491 38.248 -4.990 1.00 0.00 O
|
| 218 |
+
ATOM 217 N LYS A 26 -26.055 42.275 -4.657 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA LYS A 26 -27.139 42.832 -3.853 1.00 0.00 C
|
| 220 |
+
ATOM 219 C LYS A 26 -27.247 42.122 -2.507 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB LYS A 26 -28.468 42.735 -4.604 1.00 0.00 C
|
| 222 |
+
ATOM 221 O LYS A 26 -27.702 42.709 -1.523 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG LYS A 26 -28.567 43.657 -5.810 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD LYS A 26 -29.915 43.527 -6.506 1.00 0.00 C
|
| 225 |
+
ATOM 224 CE LYS A 26 -29.993 44.404 -7.748 1.00 0.00 C
|
| 226 |
+
ATOM 225 NZ LYS A 26 -31.275 44.208 -8.486 1.00 0.00 N
|
| 227 |
+
ATOM 226 N ARG A 27 -26.844 40.885 -2.398 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA ARG A 27 -26.901 40.109 -1.164 1.00 0.00 C
|
| 229 |
+
ATOM 228 C ARG A 27 -26.028 40.734 -0.082 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB ARG A 27 -26.467 38.662 -1.417 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ARG A 27 -26.276 40.543 1.110 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG ARG A 27 -27.420 37.879 -2.306 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD ARG A 27 -26.892 36.485 -2.608 1.00 0.00 C
|
| 234 |
+
ATOM 233 NE ARG A 27 -25.679 36.531 -3.420 1.00 0.00 N
|
| 235 |
+
ATOM 234 NH1 ARG A 27 -25.140 34.306 -3.113 1.00 0.00 N
|
| 236 |
+
ATOM 235 NH2 ARG A 27 -23.796 35.650 -4.395 1.00 0.00 N
|
| 237 |
+
ATOM 236 CZ ARG A 27 -24.874 35.496 -3.641 1.00 0.00 C
|
| 238 |
+
ATOM 237 N PHE A 28 -25.016 41.562 -0.590 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA PHE A 28 -23.993 41.958 0.372 1.00 0.00 C
|
| 240 |
+
ATOM 239 C PHE A 28 -24.039 43.461 0.623 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB PHE A 28 -22.602 41.551 -0.123 1.00 0.00 C
|
| 242 |
+
ATOM 241 O PHE A 28 -23.128 44.022 1.235 1.00 0.00 O
|
| 243 |
+
ATOM 242 CG PHE A 28 -22.488 40.094 -0.482 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD1 PHE A 28 -23.136 39.124 0.273 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 PHE A 28 -21.730 39.693 -1.575 1.00 0.00 C
|
| 246 |
+
ATOM 245 CE1 PHE A 28 -23.033 37.775 -0.057 1.00 0.00 C
|
| 247 |
+
ATOM 246 CE2 PHE A 28 -21.621 38.346 -1.911 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ PHE A 28 -22.272 37.390 -1.150 1.00 0.00 C
|
| 249 |
+
ATOM 248 N ARG A 29 -25.079 44.060 0.204 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA ARG A 29 -25.215 45.509 0.310 1.00 0.00 C
|
| 251 |
+
ATOM 250 C ARG A 29 -25.079 45.967 1.758 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB ARG A 29 -26.561 45.965 -0.259 1.00 0.00 C
|
| 253 |
+
ATOM 252 O ARG A 29 -24.526 47.037 2.027 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG ARG A 29 -26.531 46.261 -1.750 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD ARG A 29 -27.847 46.856 -2.233 1.00 0.00 C
|
| 256 |
+
ATOM 255 NE ARG A 29 -27.806 47.164 -3.660 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH1 ARG A 29 -29.964 47.984 -3.754 1.00 0.00 N
|
| 258 |
+
ATOM 257 NH2 ARG A 29 -28.668 47.934 -5.644 1.00 0.00 N
|
| 259 |
+
ATOM 258 CZ ARG A 29 -28.813 47.693 -4.350 1.00 0.00 C
|
| 260 |
+
ATOM 259 N VAL A 30 -25.553 45.222 2.667 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA VAL A 30 -25.567 45.599 4.076 1.00 0.00 C
|
| 262 |
+
ATOM 261 C VAL A 30 -24.136 45.680 4.604 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB VAL A 30 -26.391 44.602 4.923 1.00 0.00 C
|
| 264 |
+
ATOM 263 O VAL A 30 -23.883 46.313 5.632 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG1 VAL A 30 -25.740 43.220 4.914 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG2 VAL A 30 -26.545 45.116 6.353 1.00 0.00 C
|
| 267 |
+
ATOM 266 N PHE A 31 -23.144 45.133 3.889 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA PHE A 31 -21.761 45.071 4.349 1.00 0.00 C
|
| 269 |
+
ATOM 268 C PHE A 31 -20.902 46.099 3.622 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB PHE A 31 -21.187 43.666 4.143 1.00 0.00 C
|
| 271 |
+
ATOM 270 O PHE A 31 -19.694 46.182 3.855 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG PHE A 31 -21.990 42.579 4.805 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD1 PHE A 31 -22.184 42.578 6.181 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD2 PHE A 31 -22.552 41.557 4.050 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE1 PHE A 31 -22.928 41.574 6.796 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE2 PHE A 31 -23.295 40.550 4.658 1.00 0.00 C
|
| 277 |
+
ATOM 276 CZ PHE A 31 -23.481 40.559 6.031 1.00 0.00 C
|
| 278 |
+
ATOM 277 N THR A 32 -21.468 46.928 2.744 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA THR A 32 -20.687 47.766 1.839 1.00 0.00 C
|
| 280 |
+
ATOM 279 C THR A 32 -20.201 49.025 2.551 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB THR A 32 -21.505 48.158 0.596 1.00 0.00 C
|
| 282 |
+
ATOM 281 O THR A 32 -19.176 49.599 2.177 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG2 THR A 32 -21.847 46.934 -0.248 1.00 0.00 C
|
| 284 |
+
ATOM 283 OG1 THR A 32 -22.722 48.792 1.011 1.00 0.00 O
|
| 285 |
+
ATOM 284 N LYS A 33 -20.931 49.406 3.558 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA LYS A 33 -20.606 50.603 4.328 1.00 0.00 C
|
| 287 |
+
ATOM 286 C LYS A 33 -20.615 50.313 5.825 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB LYS A 33 -21.587 51.731 4.006 1.00 0.00 C
|
| 289 |
+
ATOM 288 O LYS A 33 -21.228 49.340 6.270 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG LYS A 33 -21.526 52.213 2.563 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD LYS A 33 -22.500 53.356 2.314 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE LYS A 33 -22.440 53.838 0.871 1.00 0.00 C
|
| 293 |
+
ATOM 292 NZ LYS A 33 -23.407 54.949 0.617 1.00 0.00 N
|
| 294 |
+
ATOM 293 N PRO A 34 -19.874 51.225 6.568 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA PRO A 34 -19.909 51.040 8.020 1.00 0.00 C
|
| 296 |
+
ATOM 295 C PRO A 34 -21.320 51.138 8.594 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB PRO A 34 -19.027 52.177 8.542 1.00 0.00 C
|
| 298 |
+
ATOM 297 O PRO A 34 -22.161 51.862 8.055 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG PRO A 34 -18.216 52.603 7.361 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD PRO A 34 -18.975 52.260 6.112 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 35 -21.541 50.475 9.698 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 35 -22.788 50.611 10.444 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 35 -22.922 52.038 10.972 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 35 -22.863 49.601 11.612 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 35 -21.953 52.613 11.475 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 35 -24.080 49.884 12.492 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 35 -22.908 48.171 11.078 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 36 -24.068 52.554 10.821 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 36 -24.348 53.908 11.287 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 36 -24.640 53.924 12.785 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 36 -25.525 54.509 10.515 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 36 -25.667 53.406 13.228 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 36 -25.767 55.971 10.845 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 36 -25.153 56.490 11.802 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 36 -26.580 56.609 10.143 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PRO A 37 -23.814 54.586 13.552 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PRO A 37 -24.017 54.580 15.002 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PRO A 37 -25.320 55.259 15.419 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PRO A 37 -22.806 55.352 15.531 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PRO A 37 -25.853 54.974 16.493 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PRO A 37 -21.809 55.307 14.418 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD PRO A 37 -22.551 55.197 13.117 1.00 0.00 C
|
| 323 |
+
ATOM 322 N ASP A 38 -25.842 56.197 14.667 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA ASP A 38 -27.102 56.860 14.989 1.00 0.00 C
|
| 325 |
+
ATOM 324 C ASP A 38 -28.278 55.894 14.864 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB ASP A 38 -27.318 58.073 14.081 1.00 0.00 C
|
| 327 |
+
ATOM 326 O ASP A 38 -29.283 56.038 15.564 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG ASP A 38 -26.363 59.215 14.380 1.00 0.00 C
|
| 329 |
+
ATOM 328 OD1 ASP A 38 -25.854 59.302 15.519 1.00 0.00 O
|
| 330 |
+
ATOM 329 OD2 ASP A 38 -26.120 60.037 13.471 1.00 0.00 O
|
| 331 |
+
ATOM 330 N GLU A 39 -28.170 54.937 13.964 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLU A 39 -29.218 53.947 13.737 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLU A 39 -29.089 52.776 14.708 1.00 0.00 C
|
| 334 |
+
ATOM 333 CB GLU A 39 -29.177 53.440 12.294 1.00 0.00 C
|
| 335 |
+
ATOM 334 O GLU A 39 -30.088 52.149 15.069 1.00 0.00 O
|
| 336 |
+
ATOM 335 CG GLU A 39 -29.534 54.500 11.259 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD GLU A 39 -29.597 53.956 9.841 1.00 0.00 C
|
| 338 |
+
ATOM 337 OE1 GLU A 39 -30.001 54.703 8.922 1.00 0.00 O
|
| 339 |
+
ATOM 338 OE2 GLU A 39 -29.241 52.772 9.648 1.00 0.00 O
|
| 340 |
+
ATOM 339 N VAL A 40 -27.880 52.433 15.024 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA VAL A 40 -27.582 51.307 15.902 1.00 0.00 C
|
| 342 |
+
ATOM 341 C VAL A 40 -26.612 51.747 16.997 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB VAL A 40 -26.992 50.115 15.116 1.00 0.00 C
|
| 344 |
+
ATOM 343 O VAL A 40 -25.443 51.356 16.992 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG1 VAL A 40 -26.945 48.862 15.988 1.00 0.00 C
|
| 346 |
+
ATOM 345 CG2 VAL A 40 -27.807 49.857 13.848 1.00 0.00 C
|
| 347 |
+
ATOM 346 N PRO A 41 -27.061 52.433 18.083 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 41 -26.192 53.137 19.029 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 41 -25.366 52.187 19.892 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 41 -27.177 53.936 19.885 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 41 -24.311 52.570 20.404 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 41 -28.429 53.999 19.070 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 41 -28.444 52.829 18.129 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 42 -25.803 50.979 20.030 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 42 -25.088 50.059 20.911 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 42 -24.069 49.233 20.130 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 42 -26.070 49.136 21.635 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 42 -23.361 48.405 20.707 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 42 -26.882 48.272 20.687 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 42 -27.105 48.683 19.527 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 42 -27.304 47.171 21.103 1.00 0.00 O
|
| 362 |
+
ATOM 361 N TYR A 43 -23.901 49.499 18.881 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA TYR A 43 -23.083 48.655 18.017 1.00 0.00 C
|
| 364 |
+
ATOM 363 C TYR A 43 -21.633 48.635 18.488 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB TYR A 43 -23.153 49.142 16.566 1.00 0.00 C
|
| 366 |
+
ATOM 365 O TYR A 43 -21.043 47.566 18.656 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG TYR A 43 -22.440 48.241 15.588 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 TYR A 43 -21.217 48.612 15.032 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 TYR A 43 -22.988 47.018 15.216 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 TYR A 43 -20.558 47.785 14.129 1.00 0.00 C
|
| 371 |
+
ATOM 370 CE2 TYR A 43 -22.336 46.183 14.313 1.00 0.00 C
|
| 372 |
+
ATOM 371 OH TYR A 43 -20.475 45.753 12.882 1.00 0.00 O
|
| 373 |
+
ATOM 372 CZ TYR A 43 -21.124 46.575 13.776 1.00 0.00 C
|
| 374 |
+
ATOM 373 N VAL A 44 -21.075 49.771 18.757 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA VAL A 44 -19.652 49.875 19.062 1.00 0.00 C
|
| 376 |
+
ATOM 375 C VAL A 44 -19.384 49.347 20.469 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB VAL A 44 -19.149 51.331 18.935 1.00 0.00 C
|
| 378 |
+
ATOM 377 O VAL A 44 -18.235 49.087 20.833 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 VAL A 44 -19.180 51.789 17.478 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 VAL A 44 -19.987 52.262 19.809 1.00 0.00 C
|
| 381 |
+
ATOM 380 N THR A 45 -20.461 49.212 21.281 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA THR A 45 -20.289 48.623 22.605 1.00 0.00 C
|
| 383 |
+
ATOM 382 C THR A 45 -20.098 47.113 22.504 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB THR A 45 -21.495 48.931 23.512 1.00 0.00 C
|
| 385 |
+
ATOM 384 O THR A 45 -19.432 46.509 23.347 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG2 THR A 45 -21.712 50.434 23.648 1.00 0.00 C
|
| 387 |
+
ATOM 386 OG1 THR A 45 -22.672 48.337 22.951 1.00 0.00 O
|
| 388 |
+
ATOM 387 N VAL A 46 -20.611 46.540 21.432 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA VAL A 46 -20.575 45.093 21.240 1.00 0.00 C
|
| 390 |
+
ATOM 389 C VAL A 46 -19.408 44.721 20.329 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB VAL A 46 -21.902 44.568 20.646 1.00 0.00 C
|
| 392 |
+
ATOM 391 O VAL A 46 -18.639 43.806 20.637 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG1 VAL A 46 -21.830 43.059 20.417 1.00 0.00 C
|
| 394 |
+
ATOM 393 CG2 VAL A 46 -23.072 44.917 21.565 1.00 0.00 C
|
| 395 |
+
ATOM 394 N ILE A 47 -19.337 45.464 19.303 1.00 0.00 N
|
| 396 |
+
ATOM 395 CA ILE A 47 -18.309 45.196 18.303 1.00 0.00 C
|
| 397 |
+
ATOM 396 C ILE A 47 -17.135 46.153 18.500 1.00 0.00 C
|
| 398 |
+
ATOM 397 CB ILE A 47 -18.869 45.323 16.868 1.00 0.00 C
|
| 399 |
+
ATOM 398 O ILE A 47 -17.246 47.348 18.216 1.00 0.00 O
|
| 400 |
+
ATOM 399 CG1 ILE A 47 -20.057 44.374 16.673 1.00 0.00 C
|
| 401 |
+
ATOM 400 CG2 ILE A 47 -17.773 45.048 15.835 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD1 ILE A 47 -19.743 42.917 16.984 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LYS A 48 -16.003 45.613 18.796 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 48 -14.840 46.418 19.159 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 48 -14.016 46.780 17.926 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 48 -13.967 45.676 20.172 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 48 -13.317 47.795 17.916 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 48 -14.660 45.393 21.496 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 48 -15.209 46.669 22.122 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 48 -15.899 46.389 23.451 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 48 -16.771 47.525 23.873 1.00 0.00 N
|
| 412 |
+
ATOM 411 N GLN A 49 -14.044 45.935 16.903 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA GLN A 49 -13.316 46.174 15.660 1.00 0.00 C
|
| 414 |
+
ATOM 413 C GLN A 49 -14.250 46.113 14.455 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB GLN A 49 -12.183 45.158 15.499 1.00 0.00 C
|
| 416 |
+
ATOM 415 O GLN A 49 -14.305 45.100 13.757 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG GLN A 49 -11.194 45.511 14.395 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD GLN A 49 -9.989 44.590 14.371 1.00 0.00 C
|
| 419 |
+
ATOM 418 NE2 GLN A 49 -8.952 44.991 13.644 1.00 0.00 N
|
| 420 |
+
ATOM 419 OE1 GLN A 49 -9.989 43.528 15.001 1.00 0.00 O
|
| 421 |
+
ATOM 420 N PRO A 50 -14.966 47.194 14.231 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA PRO A 50 -15.846 47.212 13.061 1.00 0.00 C
|
| 423 |
+
ATOM 422 C PRO A 50 -15.085 47.045 11.747 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB PRO A 50 -16.505 48.592 13.139 1.00 0.00 C
|
| 425 |
+
ATOM 424 O PRO A 50 -13.945 47.502 11.628 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG PRO A 50 -16.388 48.992 14.574 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD PRO A 50 -15.114 48.419 15.126 1.00 0.00 C
|
| 428 |
+
ATOM 427 N MET A 51 -15.697 46.435 10.820 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA MET A 51 -15.129 46.179 9.499 1.00 0.00 C
|
| 430 |
+
ATOM 429 C MET A 51 -16.223 46.112 8.439 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB MET A 51 -14.324 44.878 9.502 1.00 0.00 C
|
| 432 |
+
ATOM 431 O MET A 51 -17.314 45.602 8.699 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG MET A 51 -13.575 44.617 8.205 1.00 0.00 C
|
| 434 |
+
ATOM 433 SD MET A 51 -12.381 45.951 7.803 1.00 0.00 S
|
| 435 |
+
ATOM 434 CE MET A 51 -11.172 45.710 9.135 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ASP A 52 -15.965 46.650 7.261 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ASP A 52 -16.873 46.639 6.119 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ASP A 52 -16.100 46.641 4.802 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ASP A 52 -17.820 47.839 6.174 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ASP A 52 -14.878 46.799 4.794 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ASP A 52 -17.094 49.171 6.104 1.00 0.00 C
|
| 442 |
+
ATOM 441 OD1 ASP A 52 -16.837 49.667 4.985 1.00 0.00 O
|
| 443 |
+
ATOM 442 OD2 ASP A 52 -16.773 49.728 7.175 1.00 0.00 O
|
| 444 |
+
ATOM 443 N LEU A 53 -16.799 46.544 3.687 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA LEU A 53 -16.129 46.398 2.399 1.00 0.00 C
|
| 446 |
+
ATOM 445 C LEU A 53 -15.487 47.712 1.967 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB LEU A 53 -17.119 45.925 1.331 1.00 0.00 C
|
| 448 |
+
ATOM 447 O LEU A 53 -14.452 47.712 1.299 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG LEU A 53 -17.618 44.484 1.461 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD1 LEU A 53 -18.564 44.146 0.314 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD2 LEU A 53 -16.444 43.512 1.496 1.00 0.00 C
|
| 452 |
+
ATOM 451 N SER A 54 -16.077 48.831 2.394 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA SER A 54 -15.419 50.094 2.075 1.00 0.00 C
|
| 454 |
+
ATOM 453 C SER A 54 -14.094 50.231 2.819 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB SER A 54 -16.330 51.274 2.417 1.00 0.00 C
|
| 456 |
+
ATOM 455 O SER A 54 -13.118 50.745 2.268 1.00 0.00 O
|
| 457 |
+
ATOM 456 OG SER A 54 -16.410 51.458 3.820 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 55 -14.012 49.804 4.061 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 55 -12.767 49.767 4.819 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 55 -11.752 48.833 4.170 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 55 -13.029 49.326 6.260 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 55 -10.557 49.136 4.132 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 55 -13.819 50.285 6.944 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 56 -12.193 47.739 3.656 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 56 -11.340 46.784 2.955 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 56 -10.713 47.452 1.733 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 56 -12.128 45.525 2.527 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 56 -9.502 47.352 1.517 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 56 -11.295 44.662 1.581 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 56 -12.553 44.721 3.754 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ILE A 57 -11.503 48.173 0.973 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ILE A 57 -10.992 48.900 -0.184 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ILE A 57 -9.936 49.908 0.265 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ILE A 57 -12.128 49.617 -0.948 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ILE A 57 -8.858 49.992 -0.327 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG1 ILE A 57 -13.048 48.594 -1.622 1.00 0.00 C
|
| 477 |
+
ATOM 476 CG2 ILE A 57 -11.553 50.598 -1.974 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD1 ILE A 57 -12.374 47.786 -2.724 1.00 0.00 C
|
| 479 |
+
ATOM 478 N SER A 58 -10.206 50.619 1.315 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 58 -9.255 51.590 1.846 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 58 -7.942 50.920 2.239 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB SER A 58 -9.847 52.317 3.054 1.00 0.00 C
|
| 483 |
+
ATOM 482 O SER A 58 -6.862 51.445 1.957 1.00 0.00 O
|
| 484 |
+
ATOM 483 OG SER A 58 -10.974 53.088 2.675 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LYS A 59 -7.987 49.799 2.865 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LYS A 59 -6.793 49.061 3.268 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LYS A 59 -6.000 48.592 2.051 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LYS A 59 -7.169 47.863 4.140 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LYS A 59 -4.767 48.581 2.073 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LYS A 59 -7.505 48.227 5.579 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD LYS A 59 -7.831 46.991 6.407 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE LYS A 59 -7.575 47.226 7.890 1.00 0.00 C
|
| 493 |
+
ATOM 492 NZ LYS A 59 -7.906 46.021 8.707 1.00 0.00 N
|
| 494 |
+
ATOM 493 N ILE A 60 -6.695 48.201 0.992 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA ILE A 60 -6.016 47.860 -0.253 1.00 0.00 C
|
| 496 |
+
ATOM 495 C ILE A 60 -5.230 49.066 -0.761 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB ILE A 60 -7.017 47.379 -1.329 1.00 0.00 C
|
| 498 |
+
ATOM 497 O ILE A 60 -4.038 48.958 -1.057 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG1 ILE A 60 -7.641 46.041 -0.919 1.00 0.00 C
|
| 500 |
+
ATOM 499 CG2 ILE A 60 -6.330 47.268 -2.693 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 ILE A 60 -8.852 45.642 -1.751 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ASP A 61 -5.852 50.226 -0.766 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 61 -5.252 51.446 -1.300 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 61 -4.077 51.903 -0.441 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 61 -6.298 52.559 -1.398 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 61 -3.132 52.514 -0.946 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 61 -7.319 52.320 -2.496 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 61 -7.067 51.485 -3.391 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 61 -8.382 52.975 -2.468 1.00 0.00 O
|
| 510 |
+
ATOM 509 N LEU A 62 -4.069 51.562 0.797 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 62 -3.031 51.944 1.749 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 62 -1.957 50.864 1.842 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 62 -3.637 52.198 3.131 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 62 -1.124 50.889 2.750 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 62 -4.508 53.448 3.270 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 62 -5.203 53.461 4.627 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 62 -3.671 54.708 3.079 1.00 0.00 C
|
| 518 |
+
ATOM 517 N HIS A 63 -2.013 49.836 1.032 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA HIS A 63 -1.012 48.784 0.894 1.00 0.00 C
|
| 520 |
+
ATOM 519 C HIS A 63 -0.916 47.946 2.164 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB HIS A 63 0.354 49.386 0.558 1.00 0.00 C
|
| 522 |
+
ATOM 521 O HIS A 63 0.180 47.549 2.570 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG HIS A 63 0.330 50.303 -0.624 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 HIS A 63 -0.642 51.120 -1.095 1.00 0.00 C
|
| 525 |
+
ATOM 524 ND1 HIS A 63 1.405 50.451 -1.473 1.00 0.00 N
|
| 526 |
+
ATOM 525 CE1 HIS A 63 1.095 51.320 -2.420 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 HIS A 63 -0.141 51.741 -2.213 1.00 0.00 N
|
| 528 |
+
ATOM 527 N LYS A 64 -2.086 47.692 2.756 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 64 -2.076 47.005 4.044 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 64 -2.137 45.492 3.861 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 64 -3.244 47.476 4.913 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 64 -1.917 44.737 4.811 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 64 -3.157 48.937 5.329 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 64 -1.909 49.208 6.159 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 64 -1.888 50.637 6.687 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 64 -0.646 50.922 7.465 1.00 0.00 N
|
| 537 |
+
ATOM 536 N TYR A 65 -2.403 45.011 2.718 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA TYR A 65 -2.419 43.576 2.461 1.00 0.00 C
|
| 539 |
+
ATOM 538 C TYR A 65 -1.202 43.152 1.647 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB TYR A 65 -3.703 43.175 1.727 1.00 0.00 C
|
| 541 |
+
ATOM 540 O TYR A 65 -1.020 43.601 0.513 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG TYR A 65 -4.965 43.533 2.473 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD1 TYR A 65 -5.170 43.102 3.781 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD2 TYR A 65 -5.956 44.301 1.871 1.00 0.00 C
|
| 545 |
+
ATOM 544 CE1 TYR A 65 -6.333 43.426 4.473 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE2 TYR A 65 -7.123 44.632 2.553 1.00 0.00 C
|
| 547 |
+
ATOM 546 OH TYR A 65 -8.455 44.517 4.530 1.00 0.00 O
|
| 548 |
+
ATOM 547 CZ TYR A 65 -7.302 44.192 3.851 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LEU A 66 -0.463 42.167 2.225 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LEU A 66 0.701 41.643 1.520 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LEU A 66 0.459 40.206 1.065 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LEU A 66 1.942 41.704 2.415 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LEU A 66 1.215 39.674 0.248 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LEU A 66 2.360 43.093 2.899 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 LEU A 66 3.604 42.997 3.775 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 LEU A 66 2.605 44.021 1.714 1.00 0.00 C
|
| 557 |
+
ATOM 556 N THR A 67 -0.601 39.608 1.613 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA THR A 67 -1.033 38.275 1.209 1.00 0.00 C
|
| 559 |
+
ATOM 558 C THR A 67 -2.555 38.201 1.130 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB THR A 67 -0.514 37.200 2.183 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 67 -3.254 39.040 1.703 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG2 THR A 67 1.002 37.280 2.334 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 67 -1.121 37.394 3.467 1.00 0.00 O
|
| 564 |
+
ATOM 563 N VAL A 68 -3.049 37.193 0.471 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA VAL A 68 -4.485 36.942 0.408 1.00 0.00 C
|
| 566 |
+
ATOM 565 C VAL A 68 -5.003 36.557 1.793 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB VAL A 68 -4.824 35.835 -0.614 1.00 0.00 C
|
| 568 |
+
ATOM 567 O VAL A 68 -6.138 36.883 2.150 1.00 0.00 O
|
| 569 |
+
ATOM 568 CG1 VAL A 68 -6.256 35.339 -0.420 1.00 0.00 C
|
| 570 |
+
ATOM 569 CG2 VAL A 68 -4.620 36.345 -2.039 1.00 0.00 C
|
| 571 |
+
ATOM 570 N LYS A 69 -4.220 35.969 2.564 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA LYS A 69 -4.595 35.561 3.915 1.00 0.00 C
|
| 573 |
+
ATOM 572 C LYS A 69 -4.972 36.767 4.768 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB LYS A 69 -3.456 34.785 4.577 1.00 0.00 C
|
| 575 |
+
ATOM 574 O LYS A 69 -5.959 36.730 5.506 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG LYS A 69 -3.915 33.580 5.384 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD LYS A 69 -2.733 32.809 5.959 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE LYS A 69 -3.193 31.629 6.805 1.00 0.00 C
|
| 579 |
+
ATOM 578 NZ LYS A 69 -2.039 30.826 7.308 1.00 0.00 N
|
| 580 |
+
ATOM 579 N ASP A 70 -4.196 37.775 4.650 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ASP A 70 -4.483 39.010 5.375 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ASP A 70 -5.827 39.596 4.951 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ASP A 70 -3.369 40.034 5.153 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ASP A 70 -6.597 40.068 5.790 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ASP A 70 -2.063 39.646 5.825 1.00 0.00 C
|
| 586 |
+
ATOM 585 OD1 ASP A 70 -2.097 39.018 6.906 1.00 0.00 O
|
| 587 |
+
ATOM 586 OD2 ASP A 70 -0.991 39.973 5.271 1.00 0.00 O
|
| 588 |
+
ATOM 587 N TYR A 71 -6.074 39.599 3.687 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA TYR A 71 -7.333 40.059 3.111 1.00 0.00 C
|
| 590 |
+
ATOM 589 C TYR A 71 -8.501 39.219 3.612 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB TYR A 71 -7.274 40.011 1.581 1.00 0.00 C
|
| 592 |
+
ATOM 591 O TYR A 71 -9.501 39.758 4.090 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG TYR A 71 -8.609 40.227 0.915 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 TYR A 71 -9.404 39.148 0.533 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD2 TYR A 71 -9.082 41.511 0.664 1.00 0.00 C
|
| 596 |
+
ATOM 595 CE1 TYR A 71 -10.635 39.343 -0.083 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE2 TYR A 71 -10.312 41.718 0.049 1.00 0.00 C
|
| 598 |
+
ATOM 597 OH TYR A 71 -12.299 40.829 -0.929 1.00 0.00 O
|
| 599 |
+
ATOM 598 CZ TYR A 71 -11.081 40.630 -0.320 1.00 0.00 C
|
| 600 |
+
ATOM 599 N LEU A 72 -8.397 37.918 3.640 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA LEU A 72 -9.471 37.012 4.038 1.00 0.00 C
|
| 602 |
+
ATOM 601 C LEU A 72 -9.739 37.112 5.535 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB LEU A 72 -9.121 35.569 3.665 1.00 0.00 C
|
| 604 |
+
ATOM 603 O LEU A 72 -10.876 36.932 5.980 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG LEU A 72 -9.246 35.202 2.186 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 LEU A 72 -8.718 33.791 1.943 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD2 LEU A 72 -10.694 35.322 1.725 1.00 0.00 C
|
| 608 |
+
ATOM 607 N ARG A 73 -8.776 37.508 6.305 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA ARG A 73 -8.982 37.736 7.732 1.00 0.00 C
|
| 610 |
+
ATOM 609 C ARG A 73 -9.977 38.868 7.966 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB ARG A 73 -7.655 38.053 8.423 1.00 0.00 C
|
| 612 |
+
ATOM 611 O ARG A 73 -10.800 38.797 8.882 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG ARG A 73 -6.798 36.829 8.703 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD ARG A 73 -5.451 37.208 9.303 1.00 0.00 C
|
| 615 |
+
ATOM 614 NE ARG A 73 -4.564 36.053 9.409 1.00 0.00 N
|
| 616 |
+
ATOM 615 NH1 ARG A 73 -2.611 37.281 9.271 1.00 0.00 N
|
| 617 |
+
ATOM 616 NH2 ARG A 73 -2.524 35.001 9.493 1.00 0.00 N
|
| 618 |
+
ATOM 617 CZ ARG A 73 -3.235 36.114 9.391 1.00 0.00 C
|
| 619 |
+
ATOM 618 N ASP A 74 -9.886 39.891 7.144 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA ASP A 74 -10.826 40.998 7.294 1.00 0.00 C
|
| 621 |
+
ATOM 620 C ASP A 74 -12.218 40.607 6.802 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB ASP A 74 -10.328 42.232 6.538 1.00 0.00 C
|
| 623 |
+
ATOM 622 O ASP A 74 -13.226 41.038 7.366 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG ASP A 74 -9.266 43.005 7.298 1.00 0.00 C
|
| 625 |
+
ATOM 624 OD1 ASP A 74 -9.088 42.765 8.512 1.00 0.00 O
|
| 626 |
+
ATOM 625 OD2 ASP A 74 -8.603 43.865 6.678 1.00 0.00 O
|
| 627 |
+
ATOM 626 N ILE A 75 -12.307 39.759 5.780 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA ILE A 75 -13.587 39.204 5.353 1.00 0.00 C
|
| 629 |
+
ATOM 628 C ILE A 75 -14.187 38.364 6.478 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB ILE A 75 -13.435 38.354 4.072 1.00 0.00 C
|
| 631 |
+
ATOM 630 O ILE A 75 -15.374 38.490 6.791 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG1 ILE A 75 -12.865 39.204 2.931 1.00 0.00 C
|
| 633 |
+
ATOM 632 CG2 ILE A 75 -14.777 37.732 3.674 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD1 ILE A 75 -13.700 40.433 2.598 1.00 0.00 C
|
| 635 |
+
ATOM 634 N ASP A 76 -13.371 37.594 7.102 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ASP A 76 -13.812 36.798 8.243 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ASP A 76 -14.286 37.693 9.386 1.00 0.00 C
|
| 638 |
+
ATOM 637 CB ASP A 76 -12.684 35.883 8.726 1.00 0.00 C
|
| 639 |
+
ATOM 638 O ASP A 76 -15.252 37.365 10.078 1.00 0.00 O
|
| 640 |
+
ATOM 639 CG ASP A 76 -12.424 34.718 7.786 1.00 0.00 C
|
| 641 |
+
ATOM 640 OD1 ASP A 76 -13.328 34.348 7.006 1.00 0.00 O
|
| 642 |
+
ATOM 641 OD2 ASP A 76 -11.304 34.164 7.827 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 77 -13.606 38.734 9.600 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 77 -13.973 39.668 10.659 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 77 -15.355 40.260 10.406 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 77 -12.937 40.790 10.767 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 77 -16.161 40.383 11.332 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 77 -13.192 41.846 11.843 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 77 -13.271 41.192 13.219 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 77 -12.103 42.913 11.815 1.00 0.00 C
|
| 651 |
+
ATOM 650 N ILE A 78 -15.660 40.650 9.160 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ILE A 78 -16.990 41.139 8.811 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ILE A 78 -18.037 40.092 9.183 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ILE A 78 -17.089 41.485 7.308 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ILE A 78 -19.039 40.409 9.830 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 ILE A 78 -16.160 42.656 6.969 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 ILE A 78 -18.536 41.803 6.921 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD1 ILE A 78 -16.023 42.925 5.476 1.00 0.00 C
|
| 659 |
+
ATOM 658 N CYS A 79 -17.753 38.869 8.808 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA CYS A 79 -18.681 37.777 9.079 1.00 0.00 C
|
| 661 |
+
ATOM 660 C CYS A 79 -18.844 37.560 10.578 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB CYS A 79 -18.197 36.486 8.418 1.00 0.00 C
|
| 663 |
+
ATOM 662 O CYS A 79 -19.967 37.473 11.080 1.00 0.00 O
|
| 664 |
+
ATOM 663 SG CYS A 79 -19.308 35.084 8.660 1.00 0.00 S
|
| 665 |
+
ATOM 664 N SER A 80 -17.752 37.520 11.279 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 80 -17.796 37.268 12.716 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 80 -18.544 38.376 13.449 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 80 -16.380 37.139 13.281 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 80 -19.331 38.105 14.359 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 80 -16.414 36.967 14.687 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASN A 81 -18.288 39.613 13.164 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASN A 81 -19.023 40.734 13.740 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASN A 81 -20.528 40.588 13.525 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASN A 81 -18.530 42.058 13.153 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASN A 81 -21.313 40.796 14.451 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASN A 81 -17.163 42.454 13.675 1.00 0.00 C
|
| 677 |
+
ATOM 676 ND2 ASN A 81 -16.543 43.436 13.031 1.00 0.00 N
|
| 678 |
+
ATOM 677 OD1 ASN A 81 -16.666 41.881 14.648 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ALA A 82 -20.922 40.237 12.252 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ALA A 82 -22.333 40.070 11.910 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ALA A 82 -22.971 38.960 12.740 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ALA A 82 -22.488 39.771 10.420 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ALA A 82 -24.108 39.094 13.199 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LEU A 83 -22.274 37.906 12.933 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LEU A 83 -22.782 36.770 13.693 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LEU A 83 -22.862 37.103 15.180 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LEU A 83 -21.894 35.541 13.480 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LEU A 83 -23.783 36.661 15.871 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LEU A 83 -21.926 34.916 12.085 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD1 LEU A 83 -20.890 33.802 11.979 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD2 LEU A 83 -23.321 34.390 11.765 1.00 0.00 C
|
| 692 |
+
ATOM 691 N GLU A 84 -21.920 37.805 15.637 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 84 -21.880 38.186 17.046 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 84 -23.001 39.166 17.385 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 84 -20.523 38.798 17.400 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 84 -23.702 38.994 18.383 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 84 -20.380 39.171 18.869 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 84 -18.991 39.673 19.228 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 84 -18.780 40.098 20.387 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 84 -18.107 39.643 18.343 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 85 -23.205 40.181 16.580 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 85 -24.150 41.251 16.875 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 85 -25.585 40.790 16.648 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 85 -23.856 42.482 16.012 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 85 -26.509 41.266 17.313 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 85 -24.671 43.696 16.387 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 85 -25.770 44.085 15.624 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 85 -24.345 44.457 17.505 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 85 -26.524 45.202 15.964 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 85 -25.091 45.577 17.854 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 85 -26.920 47.049 17.422 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 85 -26.177 45.941 17.080 1.00 0.00 C
|
| 713 |
+
ATOM 712 N ASN A 86 -25.806 39.930 15.681 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA ASN A 86 -27.140 39.473 15.305 1.00 0.00 C
|
| 715 |
+
ATOM 714 C ASN A 86 -27.405 38.054 15.798 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB ASN A 86 -27.326 39.552 13.788 1.00 0.00 C
|
| 717 |
+
ATOM 716 O ASN A 86 -26.991 37.083 15.163 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG ASN A 86 -27.145 40.957 13.249 1.00 0.00 C
|
| 719 |
+
ATOM 718 ND2 ASN A 86 -25.951 41.252 12.750 1.00 0.00 N
|
| 720 |
+
ATOM 719 OD1 ASN A 86 -28.071 41.772 13.283 1.00 0.00 O
|
| 721 |
+
ATOM 720 N PRO A 87 -28.168 38.004 16.850 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 87 -28.493 36.669 17.358 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 87 -29.439 35.901 16.437 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 87 -29.160 36.956 18.706 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 87 -30.028 36.486 15.523 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 87 -29.799 38.297 18.537 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 87 -28.967 39.106 17.584 1.00 0.00 C
|
| 728 |
+
ATOM 727 N ASP A 88 -29.490 34.603 16.619 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA ASP A 88 -30.361 33.751 15.814 1.00 0.00 C
|
| 730 |
+
ATOM 729 C ASP A 88 -31.755 33.654 16.429 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB ASP A 88 -29.754 32.354 15.664 1.00 0.00 C
|
| 732 |
+
ATOM 731 O ASP A 88 -32.185 32.574 16.839 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG ASP A 88 -30.461 31.510 14.618 1.00 0.00 C
|
| 734 |
+
ATOM 733 OD1 ASP A 88 -31.254 32.062 13.824 1.00 0.00 O
|
| 735 |
+
ATOM 734 OD2 ASP A 88 -30.225 30.283 14.589 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ARG A 89 -32.415 34.783 16.469 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ARG A 89 -33.695 34.787 17.169 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ARG A 89 -34.812 35.298 16.266 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ARG A 89 -33.613 35.642 18.436 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ARG A 89 -35.898 34.718 16.224 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ARG A 89 -32.717 35.059 19.516 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD ARG A 89 -32.679 35.942 20.756 1.00 0.00 C
|
| 743 |
+
ATOM 742 NE ARG A 89 -31.827 35.373 21.797 1.00 0.00 N
|
| 744 |
+
ATOM 743 NH1 ARG A 89 -32.153 37.101 23.295 1.00 0.00 N
|
| 745 |
+
ATOM 744 NH2 ARG A 89 -30.807 35.331 23.854 1.00 0.00 N
|
| 746 |
+
ATOM 745 CZ ARG A 89 -31.598 35.936 22.980 1.00 0.00 C
|
| 747 |
+
ATOM 746 N ASP A 90 -34.618 36.382 15.593 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 90 -35.655 36.952 14.738 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 90 -35.279 36.833 13.262 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 90 -35.905 38.416 15.100 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 90 -34.112 36.610 12.931 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 90 -34.774 39.334 14.672 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 90 -34.455 39.388 13.464 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 90 -34.193 40.009 15.550 1.00 0.00 O
|
| 755 |
+
ATOM 754 N PRO A 91 -36.281 36.942 12.418 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PRO A 91 -36.044 36.733 10.988 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PRO A 91 -35.018 37.707 10.411 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PRO A 91 -37.424 36.962 10.366 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PRO A 91 -34.233 37.335 9.536 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PRO A 91 -38.394 36.593 11.442 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD PRO A 91 -37.802 36.974 12.769 1.00 0.00 C
|
| 762 |
+
ATOM 761 N GLY A 92 -35.022 38.922 10.774 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 92 -34.057 39.903 10.305 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 92 -32.624 39.544 10.654 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 92 -31.743 39.577 9.792 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ASP A 93 -32.415 39.190 11.919 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ASP A 93 -31.100 38.757 12.380 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ASP A 93 -30.632 37.517 11.623 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ASP A 93 -31.125 38.476 13.885 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ASP A 93 -29.485 37.451 11.176 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG ASP A 93 -31.206 39.740 14.723 1.00 0.00 C
|
| 772 |
+
ATOM 771 OD1 ASP A 93 -30.963 40.843 14.187 1.00 0.00 O
|
| 773 |
+
ATOM 772 OD2 ASP A 93 -31.514 39.631 15.929 1.00 0.00 O
|
| 774 |
+
ATOM 773 N ARG A 94 -31.512 36.648 11.436 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ARG A 94 -31.174 35.421 10.721 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ARG A 94 -30.769 35.721 9.281 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ARG A 94 -32.353 34.446 10.741 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ARG A 94 -29.836 35.110 8.755 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ARG A 94 -32.560 33.758 12.081 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD ARG A 94 -33.703 32.754 12.028 1.00 0.00 C
|
| 781 |
+
ATOM 780 NE ARG A 94 -34.213 32.447 13.361 1.00 0.00 N
|
| 782 |
+
ATOM 781 NH1 ARG A 94 -36.120 31.380 12.612 1.00 0.00 N
|
| 783 |
+
ATOM 782 NH2 ARG A 94 -35.720 31.576 14.861 1.00 0.00 N
|
| 784 |
+
ATOM 783 CZ ARG A 94 -35.350 31.801 13.608 1.00 0.00 C
|
| 785 |
+
ATOM 784 N LEU A 95 -31.447 36.640 8.616 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA LEU A 95 -31.122 37.004 7.241 1.00 0.00 C
|
| 787 |
+
ATOM 786 C LEU A 95 -29.724 37.605 7.154 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB LEU A 95 -32.153 37.993 6.691 1.00 0.00 C
|
| 789 |
+
ATOM 788 O LEU A 95 -28.948 37.256 6.262 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG LEU A 95 -31.934 38.471 5.255 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 LEU A 95 -31.919 37.283 4.298 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 LEU A 95 -33.012 39.473 4.855 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ILE A 96 -29.348 38.465 8.067 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 96 -28.029 39.088 8.089 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 96 -26.959 38.022 8.317 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 96 -27.937 40.180 9.177 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 96 -25.930 38.011 7.638 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 96 -28.858 41.356 8.833 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 96 -26.490 40.651 9.349 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 96 -28.965 42.402 9.934 1.00 0.00 C
|
| 801 |
+
ATOM 800 N ARG A 97 -27.206 37.118 9.241 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA ARG A 97 -26.280 36.021 9.506 1.00 0.00 C
|
| 803 |
+
ATOM 802 C ARG A 97 -26.060 35.176 8.255 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB ARG A 97 -26.799 35.143 10.646 1.00 0.00 C
|
| 805 |
+
ATOM 804 O ARG A 97 -24.921 34.865 7.902 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG ARG A 97 -26.815 35.837 11.999 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD ARG A 97 -27.532 35.003 13.052 1.00 0.00 C
|
| 808 |
+
ATOM 807 NE ARG A 97 -26.864 33.725 13.275 1.00 0.00 N
|
| 809 |
+
ATOM 808 NH1 ARG A 97 -25.228 34.586 14.660 1.00 0.00 N
|
| 810 |
+
ATOM 809 NH2 ARG A 97 -25.258 32.347 14.167 1.00 0.00 N
|
| 811 |
+
ATOM 810 CZ ARG A 97 -25.784 33.555 14.033 1.00 0.00 C
|
| 812 |
+
ATOM 811 N HIS A 98 -27.133 34.844 7.554 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA HIS A 98 -27.039 34.080 6.315 1.00 0.00 C
|
| 814 |
+
ATOM 813 C HIS A 98 -26.221 34.830 5.268 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB HIS A 98 -28.434 33.772 5.768 1.00 0.00 C
|
| 816 |
+
ATOM 815 O HIS A 98 -25.377 34.236 4.594 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG HIS A 98 -29.043 32.532 6.342 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 HIS A 98 -30.215 32.333 6.988 1.00 0.00 C
|
| 819 |
+
ATOM 818 ND1 HIS A 98 -28.421 31.303 6.282 1.00 0.00 N
|
| 820 |
+
ATOM 819 CE1 HIS A 98 -29.189 30.399 6.869 1.00 0.00 C
|
| 821 |
+
ATOM 820 NE2 HIS A 98 -30.283 30.998 7.305 1.00 0.00 N
|
| 822 |
+
ATOM 821 N ARG A 99 -26.434 36.085 5.136 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA ARG A 99 -25.704 36.902 4.173 1.00 0.00 C
|
| 824 |
+
ATOM 823 C ARG A 99 -24.224 36.979 4.531 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB ARG A 99 -26.300 38.310 4.101 1.00 0.00 C
|
| 826 |
+
ATOM 825 O ARG A 99 -23.365 36.973 3.646 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG ARG A 99 -27.659 38.370 3.422 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD ARG A 99 -28.283 39.755 3.531 1.00 0.00 C
|
| 829 |
+
ATOM 828 NE ARG A 99 -29.563 39.825 2.832 1.00 0.00 N
|
| 830 |
+
ATOM 829 NH1 ARG A 99 -30.227 41.805 3.819 1.00 0.00 N
|
| 831 |
+
ATOM 830 NH2 ARG A 99 -31.590 40.763 2.299 1.00 0.00 N
|
| 832 |
+
ATOM 831 CZ ARG A 99 -30.458 40.797 2.985 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 100 -23.914 37.039 5.788 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 100 -22.523 37.075 6.230 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 100 -21.797 35.784 5.864 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 100 -22.450 37.315 7.737 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 100 -20.693 35.819 5.316 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 101 -22.465 34.692 6.143 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 101 -21.885 33.406 5.773 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 101 -21.713 33.299 4.263 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 101 -22.759 32.258 6.279 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 101 -20.669 32.854 3.782 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 101 -22.842 32.144 8.080 1.00 0.00 S
|
| 844 |
+
ATOM 843 N ALA A 102 -22.641 33.729 3.501 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ALA A 102 -22.573 33.707 2.043 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ALA A 102 -21.452 34.608 1.532 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ALA A 102 -23.910 34.134 1.441 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ALA A 102 -20.770 34.270 0.560 1.00 0.00 O
|
| 849 |
+
ATOM 848 N LEU A 103 -21.278 35.785 2.115 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 103 -20.186 36.688 1.767 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 103 -18.838 35.988 1.902 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 103 -20.219 37.936 2.653 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 103 -18.032 35.999 0.969 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 103 -19.065 38.924 2.476 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 103 -19.150 39.600 1.112 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 103 -19.070 39.960 3.595 1.00 0.00 C
|
| 857 |
+
ATOM 856 N ARG A 104 -18.616 35.391 3.044 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ARG A 104 -17.380 34.662 3.306 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ARG A 104 -17.161 33.565 2.270 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ARG A 104 -17.399 34.058 4.713 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ARG A 104 -16.108 33.509 1.631 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ARG A 104 -16.116 33.336 5.091 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD ARG A 104 -16.261 32.578 6.403 1.00 0.00 C
|
| 864 |
+
ATOM 863 NE ARG A 104 -17.143 31.423 6.265 1.00 0.00 N
|
| 865 |
+
ATOM 864 NH1 ARG A 104 -17.431 31.109 8.535 1.00 0.00 N
|
| 866 |
+
ATOM 865 NH2 ARG A 104 -18.468 29.715 7.040 1.00 0.00 N
|
| 867 |
+
ATOM 866 CZ ARG A 104 -17.679 30.752 7.280 1.00 0.00 C
|
| 868 |
+
ATOM 867 N ASP A 105 -18.181 32.753 2.083 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASP A 105 -18.071 31.634 1.152 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASP A 105 -17.782 32.124 -0.264 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASP A 105 -19.350 30.794 1.169 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASP A 105 -16.979 31.525 -0.983 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASP A 105 -19.512 29.985 2.442 1.00 0.00 C
|
| 874 |
+
ATOM 873 OD1 ASP A 105 -18.523 29.816 3.189 1.00 0.00 O
|
| 875 |
+
ATOM 874 OD2 ASP A 105 -20.638 29.508 2.701 1.00 0.00 O
|
| 876 |
+
ATOM 875 N THR A 106 -18.387 33.125 -0.679 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA THR A 106 -18.200 33.673 -2.018 1.00 0.00 C
|
| 878 |
+
ATOM 877 C THR A 106 -16.783 34.214 -2.189 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB THR A 106 -19.218 34.790 -2.312 1.00 0.00 C
|
| 880 |
+
ATOM 879 O THR A 106 -16.125 33.939 -3.195 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG2 THR A 106 -19.049 35.330 -3.728 1.00 0.00 C
|
| 882 |
+
ATOM 881 OG1 THR A 106 -20.545 34.270 -2.166 1.00 0.00 O
|
| 883 |
+
ATOM 882 N ALA A 107 -16.309 34.949 -1.233 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA ALA A 107 -14.945 35.469 -1.284 1.00 0.00 C
|
| 885 |
+
ATOM 884 C ALA A 107 -13.930 34.336 -1.396 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB ALA A 107 -14.654 36.318 -0.049 1.00 0.00 C
|
| 887 |
+
ATOM 886 O ALA A 107 -13.057 34.361 -2.268 1.00 0.00 O
|
| 888 |
+
ATOM 887 N TYR A 108 -14.074 33.323 -0.554 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA TYR A 108 -13.174 32.176 -0.563 1.00 0.00 C
|
| 890 |
+
ATOM 889 C TYR A 108 -13.247 31.437 -1.894 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB TYR A 108 -13.511 31.219 0.585 1.00 0.00 C
|
| 892 |
+
ATOM 891 O TYR A 108 -12.222 31.010 -2.430 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG TYR A 108 -12.838 31.572 1.888 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD1 TYR A 108 -11.814 30.781 2.402 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD2 TYR A 108 -13.223 32.698 2.607 1.00 0.00 C
|
| 896 |
+
ATOM 895 CE1 TYR A 108 -11.190 31.102 3.604 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE2 TYR A 108 -12.608 33.029 3.810 1.00 0.00 C
|
| 898 |
+
ATOM 897 OH TYR A 108 -10.981 32.548 5.489 1.00 0.00 O
|
| 899 |
+
ATOM 898 CZ TYR A 108 -11.594 32.226 4.300 1.00 0.00 C
|
| 900 |
+
ATOM 899 N ALA A 109 -14.417 31.288 -2.423 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA ALA A 109 -14.596 30.585 -3.690 1.00 0.00 C
|
| 902 |
+
ATOM 901 C ALA A 109 -13.919 31.335 -4.834 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB ALA A 109 -16.081 30.394 -3.988 1.00 0.00 C
|
| 904 |
+
ATOM 903 O ALA A 109 -13.219 30.733 -5.652 1.00 0.00 O
|
| 905 |
+
ATOM 904 N ILE A 110 -14.119 32.622 -4.911 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA ILE A 110 -13.516 33.437 -5.960 1.00 0.00 C
|
| 907 |
+
ATOM 906 C ILE A 110 -11.994 33.311 -5.901 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB ILE A 110 -13.935 34.919 -5.836 1.00 0.00 C
|
| 909 |
+
ATOM 908 O ILE A 110 -11.345 33.076 -6.923 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG1 ILE A 110 -15.430 35.078 -6.137 1.00 0.00 C
|
| 911 |
+
ATOM 910 CG2 ILE A 110 -13.093 35.799 -6.766 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 ILE A 110 -15.999 36.435 -5.747 1.00 0.00 C
|
| 913 |
+
ATOM 912 N ILE A 111 -11.469 33.470 -4.720 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ILE A 111 -10.022 33.423 -4.537 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ILE A 111 -9.495 32.049 -4.944 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ILE A 111 -9.627 33.736 -3.075 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ILE A 111 -8.518 31.949 -5.690 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG1 ILE A 111 -9.822 35.227 -2.778 1.00 0.00 C
|
| 919 |
+
ATOM 918 CG2 ILE A 111 -8.182 33.307 -2.803 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 ILE A 111 -9.605 35.601 -1.318 1.00 0.00 C
|
| 921 |
+
ATOM 920 N LYS A 112 -10.125 31.040 -4.471 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA LYS A 112 -9.709 29.675 -4.781 1.00 0.00 C
|
| 923 |
+
ATOM 922 C LYS A 112 -9.734 29.421 -6.286 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB LYS A 112 -10.605 28.664 -4.064 1.00 0.00 C
|
| 925 |
+
ATOM 924 O LYS A 112 -8.835 28.773 -6.826 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG LYS A 112 -10.204 27.213 -4.290 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD LYS A 112 -11.154 26.255 -3.583 1.00 0.00 C
|
| 928 |
+
ATOM 927 CE LYS A 112 -10.801 24.802 -3.871 1.00 0.00 C
|
| 929 |
+
ATOM 928 NZ LYS A 112 -11.764 23.859 -3.227 1.00 0.00 N
|
| 930 |
+
ATOM 929 N GLU A 113 -10.659 29.901 -6.959 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA GLU A 113 -10.861 29.647 -8.381 1.00 0.00 C
|
| 932 |
+
ATOM 931 C GLU A 113 -9.929 30.505 -9.233 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB GLU A 113 -12.318 29.906 -8.773 1.00 0.00 C
|
| 934 |
+
ATOM 933 O GLU A 113 -9.477 30.074 -10.296 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG GLU A 113 -13.273 28.797 -8.358 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD GLU A 113 -14.732 29.130 -8.624 1.00 0.00 C
|
| 937 |
+
ATOM 936 OE1 GLU A 113 -15.622 28.407 -8.121 1.00 0.00 O
|
| 938 |
+
ATOM 937 OE2 GLU A 113 -14.989 30.122 -9.342 1.00 0.00 O
|
| 939 |
+
ATOM 938 N GLU A 114 -9.659 31.666 -8.772 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA GLU A 114 -9.071 32.630 -9.697 1.00 0.00 C
|
| 941 |
+
ATOM 940 C GLU A 114 -7.619 32.931 -9.332 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB GLU A 114 -9.887 33.924 -9.716 1.00 0.00 C
|
| 943 |
+
ATOM 942 O GLU A 114 -6.864 33.458 -10.152 1.00 0.00 O
|
| 944 |
+
ATOM 943 CG GLU A 114 -11.270 33.770 -10.332 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD GLU A 114 -12.020 35.087 -10.460 1.00 0.00 C
|
| 946 |
+
ATOM 945 OE1 GLU A 114 -13.227 35.068 -10.791 1.00 0.00 O
|
| 947 |
+
ATOM 946 OE2 GLU A 114 -11.394 36.146 -10.230 1.00 0.00 O
|
| 948 |
+
ATOM 947 N LEU A 115 -7.219 32.680 -8.142 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA LEU A 115 -5.854 33.024 -7.764 1.00 0.00 C
|
| 950 |
+
ATOM 949 C LEU A 115 -4.899 31.876 -8.074 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB LEU A 115 -5.782 33.376 -6.276 1.00 0.00 C
|
| 952 |
+
ATOM 951 O LEU A 115 -5.135 30.738 -7.664 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG LEU A 115 -4.468 33.990 -5.786 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 LEU A 115 -4.287 35.387 -6.370 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 LEU A 115 -4.433 34.032 -4.262 1.00 0.00 C
|
| 956 |
+
ATOM 955 N ASP A 116 -3.821 32.170 -8.715 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA ASP A 116 -2.736 31.227 -8.969 1.00 0.00 C
|
| 958 |
+
ATOM 957 C ASP A 116 -1.993 30.885 -7.680 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB ASP A 116 -1.761 31.797 -10.002 1.00 0.00 C
|
| 960 |
+
ATOM 959 O ASP A 116 -1.520 31.778 -6.974 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG ASP A 116 -0.646 30.830 -10.362 1.00 0.00 C
|
| 962 |
+
ATOM 961 OD1 ASP A 116 0.465 30.948 -9.804 1.00 0.00 O
|
| 963 |
+
ATOM 962 OD2 ASP A 116 -0.882 29.944 -11.212 1.00 0.00 O
|
| 964 |
+
ATOM 963 N GLU A 117 -1.847 29.630 -7.440 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA GLU A 117 -1.234 29.183 -6.194 1.00 0.00 C
|
| 966 |
+
ATOM 965 C GLU A 117 0.235 29.590 -6.124 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB GLU A 117 -1.367 27.665 -6.043 1.00 0.00 C
|
| 968 |
+
ATOM 967 O GLU A 117 0.746 29.908 -5.048 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG GLU A 117 -2.782 27.198 -5.737 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD GLU A 117 -2.894 25.691 -5.567 1.00 0.00 C
|
| 971 |
+
ATOM 970 OE1 GLU A 117 -4.018 25.187 -5.349 1.00 0.00 O
|
| 972 |
+
ATOM 971 OE2 GLU A 117 -1.848 25.009 -5.654 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ASP A 118 0.914 29.494 -7.225 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 118 2.315 29.906 -7.258 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 118 2.459 31.387 -6.919 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 118 2.925 29.618 -8.631 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 118 3.415 31.786 -6.251 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 118 3.113 28.135 -8.898 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 118 3.139 27.340 -7.933 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 118 3.240 27.758 -10.083 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 119 1.577 32.155 -7.394 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 119 1.580 33.586 -7.113 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 119 1.378 33.845 -5.625 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 119 0.489 34.296 -7.922 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 119 2.069 34.679 -5.036 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 119 0.431 35.781 -7.687 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 119 -0.584 36.337 -6.917 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 119 1.390 36.622 -8.236 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 119 -0.641 37.712 -6.696 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 119 1.339 37.997 -8.021 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 119 0.322 38.539 -7.251 1.00 0.00 C
|
| 992 |
+
ATOM 991 N GLU A 120 0.398 33.178 -5.013 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA GLU A 120 0.162 33.322 -3.580 1.00 0.00 C
|
| 994 |
+
ATOM 993 C GLU A 120 1.406 32.954 -2.776 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB GLU A 120 -1.023 32.458 -3.140 1.00 0.00 C
|
| 996 |
+
ATOM 995 O GLU A 120 1.779 33.664 -1.840 1.00 0.00 O
|
| 997 |
+
ATOM 996 CG GLU A 120 -1.357 32.578 -1.660 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD GLU A 120 -2.568 31.756 -1.249 1.00 0.00 C
|
| 999 |
+
ATOM 998 OE1 GLU A 120 -3.047 31.912 -0.104 1.00 0.00 O
|
| 1000 |
+
ATOM 999 OE2 GLU A 120 -3.041 30.948 -2.080 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N GLN A 121 2.029 31.882 -3.138 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA GLN A 121 3.246 31.451 -2.459 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C GLN A 121 4.346 32.501 -2.583 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB GLN A 121 3.730 30.114 -3.023 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O GLN A 121 5.086 32.748 -1.628 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG GLN A 121 4.827 29.459 -2.193 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD GLN A 121 4.304 28.354 -1.296 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 NE2 GLN A 121 5.069 28.018 -0.262 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 OE1 GLN A 121 3.222 27.807 -1.528 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N LEU A 122 4.458 33.065 -3.725 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA LEU A 122 5.432 34.129 -3.943 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C LEU A 122 5.179 35.300 -3.000 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB LEU A 122 5.385 34.608 -5.396 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O LEU A 122 6.112 35.821 -2.385 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG LEU A 122 6.293 35.787 -5.751 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD1 LEU A 122 7.752 35.430 -5.488 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CD2 LEU A 122 6.091 36.200 -7.205 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N CYS A 123 3.922 35.768 -2.854 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA CYS A 123 3.562 36.843 -1.937 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C CYS A 123 3.976 36.506 -0.509 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB CYS A 123 2.059 37.114 -1.991 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O CYS A 123 4.540 37.346 0.193 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 SG CYS A 123 1.505 37.838 -3.550 1.00 0.00 S
|
| 1024 |
+
ATOM 1023 N GLU A 124 3.759 35.279 -0.115 1.00 0.00 N
|
| 1025 |
+
ATOM 1024 CA GLU A 124 4.096 34.839 1.236 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 C GLU A 124 5.605 34.861 1.463 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CB GLU A 124 3.545 33.436 1.498 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 O GLU A 124 6.072 35.294 2.519 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 CG GLU A 124 2.029 33.385 1.626 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CD GLU A 124 1.490 31.974 1.805 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 OE1 GLU A 124 0.281 31.819 2.093 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 OE2 GLU A 124 2.282 31.017 1.658 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 N GLU A 125 6.278 34.410 0.490 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLU A 125 7.734 34.375 0.594 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLU A 125 8.315 35.782 0.702 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CB GLU A 125 8.342 33.646 -0.609 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 O GLU A 125 9.235 36.021 1.487 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 CG GLU A 125 8.119 32.141 -0.592 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CD GLU A 125 8.560 31.455 -1.875 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OE1 GLU A 125 8.390 30.221 -1.993 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OE2 GLU A 125 9.082 32.158 -2.769 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N ILE A 126 7.826 36.675 -0.082 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA ILE A 126 8.292 38.056 -0.045 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C ILE A 126 8.001 38.662 1.326 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB ILE A 126 7.636 38.905 -1.157 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O ILE A 126 8.856 39.331 1.911 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG1 ILE A 126 8.134 38.456 -2.535 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CG2 ILE A 126 7.910 40.394 -0.932 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD1 ILE A 126 7.343 39.039 -3.699 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N GLN A 127 6.802 38.407 1.812 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA GLN A 127 6.434 38.931 3.124 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C GLN A 127 7.367 38.402 4.209 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB GLN A 127 4.985 38.574 3.458 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O GLN A 127 7.801 39.155 5.083 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG GLN A 127 4.492 39.165 4.772 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD GLN A 127 3.061 38.776 5.090 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 NE2 GLN A 127 2.409 39.562 5.941 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 OE1 GLN A 127 2.545 37.779 4.577 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 N GLU A 128 7.705 37.145 4.134 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA GLU A 128 8.544 36.506 5.144 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C GLU A 128 9.980 37.019 5.073 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB GLU A 128 8.520 34.984 4.978 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O GLU A 128 10.697 37.013 6.076 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG GLU A 128 7.213 34.339 5.415 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD GLU A 128 7.135 32.858 5.079 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OE1 GLU A 128 6.097 32.223 5.374 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 OE2 GLU A 128 8.119 32.328 4.516 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 129 10.437 37.427 3.948 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 129 11.815 37.861 3.742 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 129 12.010 39.309 4.177 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 129 12.212 37.704 2.274 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 129 13.142 39.789 4.269 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 129 11.560 38.671 1.470 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N ARG A 130 11.076 40.060 4.410 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 130 11.165 41.461 4.809 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 130 11.426 41.588 6.306 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 130 9.884 42.210 4.434 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 130 12.142 42.492 6.742 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 130 9.769 42.529 2.952 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 130 8.552 43.393 2.655 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 130 8.522 43.820 1.258 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 130 7.209 45.682 1.640 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 130 7.924 45.192 -0.483 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 130 7.885 44.897 0.808 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OXT ARG A 130 10.723 40.632 6.463 1.00 0.00 O
|
| 1086 |
+
TER 1085 ARG A 130
|
| 1087 |
+
END
|
6s57/6s57_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1087 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N SER A 1 12.549 46.689 -3.589 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA SER A 1 12.979 46.557 -4.977 1.00 0.00 C
|
| 4 |
+
ATOM 3 C SER A 1 11.812 46.758 -5.938 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB SER A 1 13.615 45.186 -5.214 1.00 0.00 C
|
| 6 |
+
ATOM 5 O SER A 1 10.650 46.738 -5.526 1.00 0.00 O
|
| 7 |
+
ATOM 6 OG SER A 1 12.630 44.228 -5.562 1.00 0.00 O
|
| 8 |
+
ATOM 7 N MET A 2 11.993 47.324 -7.172 1.00 0.00 N
|
| 9 |
+
ATOM 8 CA MET A 2 10.973 47.504 -8.200 1.00 0.00 C
|
| 10 |
+
ATOM 9 C MET A 2 10.150 46.233 -8.379 1.00 0.00 C
|
| 11 |
+
ATOM 10 CB MET A 2 11.614 47.905 -9.531 1.00 0.00 C
|
| 12 |
+
ATOM 11 O MET A 2 8.938 46.297 -8.594 1.00 0.00 O
|
| 13 |
+
ATOM 12 CG MET A 2 10.684 48.680 -10.450 1.00 0.00 C
|
| 14 |
+
ATOM 13 SD MET A 2 11.519 49.238 -11.985 1.00 0.00 S
|
| 15 |
+
ATOM 14 CE MET A 2 12.758 50.363 -11.285 1.00 0.00 C
|
| 16 |
+
ATOM 15 N GLN A 3 10.745 45.084 -8.256 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA GLN A 3 10.044 43.811 -8.392 1.00 0.00 C
|
| 18 |
+
ATOM 17 C GLN A 3 9.064 43.597 -7.242 1.00 0.00 C
|
| 19 |
+
ATOM 18 CB GLN A 3 11.040 42.653 -8.455 1.00 0.00 C
|
| 20 |
+
ATOM 19 O GLN A 3 7.958 43.094 -7.448 1.00 0.00 O
|
| 21 |
+
ATOM 20 CG GLN A 3 10.413 41.324 -8.858 1.00 0.00 C
|
| 22 |
+
ATOM 21 CD GLN A 3 11.441 40.298 -9.295 1.00 0.00 C
|
| 23 |
+
ATOM 22 NE2 GLN A 3 10.971 39.132 -9.724 1.00 0.00 N
|
| 24 |
+
ATOM 23 OE1 GLN A 3 12.650 40.552 -9.248 1.00 0.00 O
|
| 25 |
+
ATOM 24 N GLU A 4 9.438 43.967 -6.065 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA GLU A 4 8.548 43.871 -4.913 1.00 0.00 C
|
| 27 |
+
ATOM 26 C GLU A 4 7.322 44.765 -5.087 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB GLU A 4 9.289 44.240 -3.626 1.00 0.00 C
|
| 29 |
+
ATOM 28 O GLU A 4 6.196 44.342 -4.816 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG GLU A 4 10.333 43.217 -3.202 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD GLU A 4 11.112 43.632 -1.964 1.00 0.00 C
|
| 32 |
+
ATOM 31 OE1 GLU A 4 10.832 44.718 -1.407 1.00 0.00 O
|
| 33 |
+
ATOM 32 OE2 GLU A 4 12.007 42.865 -1.547 1.00 0.00 O
|
| 34 |
+
ATOM 33 N GLU A 5 7.556 45.949 -5.521 1.00 0.00 N
|
| 35 |
+
ATOM 34 CA GLU A 5 6.451 46.879 -5.734 1.00 0.00 C
|
| 36 |
+
ATOM 35 C GLU A 5 5.497 46.365 -6.809 1.00 0.00 C
|
| 37 |
+
ATOM 36 CB GLU A 5 6.980 48.264 -6.119 1.00 0.00 C
|
| 38 |
+
ATOM 37 O GLU A 5 4.278 46.488 -6.675 1.00 0.00 O
|
| 39 |
+
ATOM 38 CG GLU A 5 5.909 49.344 -6.148 1.00 0.00 C
|
| 40 |
+
ATOM 39 CD GLU A 5 5.168 49.491 -4.829 1.00 0.00 C
|
| 41 |
+
ATOM 40 OE1 GLU A 5 5.745 49.157 -3.768 1.00 0.00 O
|
| 42 |
+
ATOM 41 OE2 GLU A 5 4.002 49.943 -4.855 1.00 0.00 O
|
| 43 |
+
ATOM 42 N ASP A 6 6.080 45.765 -7.808 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 5.252 45.199 -8.868 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 4.390 44.054 -8.339 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 6.123 44.711 -10.027 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 3.225 43.921 -8.717 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 6.667 45.844 -10.879 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 6.167 46.984 -10.768 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 7.603 45.594 -11.668 1.00 0.00 O
|
| 51 |
+
ATOM 50 N THR A 7 4.945 43.270 -7.522 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA THR A 7 4.225 42.149 -6.928 1.00 0.00 C
|
| 53 |
+
ATOM 52 C THR A 7 3.063 42.645 -6.072 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB THR A 7 5.160 41.274 -6.071 1.00 0.00 C
|
| 55 |
+
ATOM 54 O THR A 7 1.939 42.154 -6.196 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG2 THR A 7 4.398 40.121 -5.428 1.00 0.00 C
|
| 57 |
+
ATOM 56 OG1 THR A 7 6.199 40.742 -6.902 1.00 0.00 O
|
| 58 |
+
ATOM 57 N PHE A 8 3.312 43.599 -5.230 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA PHE A 8 2.262 44.087 -4.344 1.00 0.00 C
|
| 60 |
+
ATOM 59 C PHE A 8 1.224 44.887 -5.123 1.00 0.00 C
|
| 61 |
+
ATOM 60 CB PHE A 8 2.857 44.950 -3.226 1.00 0.00 C
|
| 62 |
+
ATOM 61 O PHE A 8 0.047 44.909 -4.757 1.00 0.00 O
|
| 63 |
+
ATOM 62 CG PHE A 8 3.634 44.166 -2.202 1.00 0.00 C
|
| 64 |
+
ATOM 63 CD1 PHE A 8 3.125 42.984 -1.678 1.00 0.00 C
|
| 65 |
+
ATOM 64 CD2 PHE A 8 4.875 44.612 -1.765 1.00 0.00 C
|
| 66 |
+
ATOM 65 CE1 PHE A 8 3.841 42.256 -0.732 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE2 PHE A 8 5.596 43.890 -0.818 1.00 0.00 C
|
| 68 |
+
ATOM 67 CZ PHE A 8 5.077 42.713 -0.302 1.00 0.00 C
|
| 69 |
+
ATOM 68 N ARG A 9 1.669 45.557 -6.163 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA ARG A 9 0.698 46.204 -7.038 1.00 0.00 C
|
| 71 |
+
ATOM 70 C ARG A 9 -0.265 45.184 -7.637 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB ARG A 9 1.407 46.972 -8.155 1.00 0.00 C
|
| 73 |
+
ATOM 72 O ARG A 9 -1.477 45.411 -7.669 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG ARG A 9 0.465 47.723 -9.082 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD ARG A 9 1.224 48.531 -10.126 1.00 0.00 C
|
| 76 |
+
ATOM 75 NE ARG A 9 1.957 47.667 -11.046 1.00 0.00 N
|
| 77 |
+
ATOM 76 NH1 ARG A 9 3.003 49.398 -12.163 1.00 0.00 N
|
| 78 |
+
ATOM 77 NH2 ARG A 9 3.403 47.225 -12.776 1.00 0.00 N
|
| 79 |
+
ATOM 78 CZ ARG A 9 2.787 48.099 -11.992 1.00 0.00 C
|
| 80 |
+
ATOM 79 N GLU A 10 0.240 44.097 -8.080 1.00 0.00 N
|
| 81 |
+
ATOM 80 CA GLU A 10 -0.595 43.034 -8.632 1.00 0.00 C
|
| 82 |
+
ATOM 81 C GLU A 10 -1.543 42.472 -7.577 1.00 0.00 C
|
| 83 |
+
ATOM 82 CB GLU A 10 0.274 41.913 -9.209 1.00 0.00 C
|
| 84 |
+
ATOM 83 O GLU A 10 -2.704 42.179 -7.872 1.00 0.00 O
|
| 85 |
+
ATOM 84 CG GLU A 10 0.945 42.270 -10.528 1.00 0.00 C
|
| 86 |
+
ATOM 85 CD GLU A 10 1.866 41.178 -11.047 1.00 0.00 C
|
| 87 |
+
ATOM 86 OE1 GLU A 10 1.874 40.066 -10.472 1.00 0.00 O
|
| 88 |
+
ATOM 87 OE2 GLU A 10 2.586 41.438 -12.037 1.00 0.00 O
|
| 89 |
+
ATOM 88 N LEU A 11 -1.027 42.290 -6.410 1.00 0.00 N
|
| 90 |
+
ATOM 89 CA LEU A 11 -1.862 41.828 -5.306 1.00 0.00 C
|
| 91 |
+
ATOM 90 C LEU A 11 -3.001 42.807 -5.041 1.00 0.00 C
|
| 92 |
+
ATOM 91 CB LEU A 11 -1.023 41.647 -4.038 1.00 0.00 C
|
| 93 |
+
ATOM 92 O LEU A 11 -4.154 42.398 -4.892 1.00 0.00 O
|
| 94 |
+
ATOM 93 CG LEU A 11 -1.781 41.229 -2.778 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD1 LEU A 11 -2.455 39.877 -2.986 1.00 0.00 C
|
| 96 |
+
ATOM 95 CD2 LEU A 11 -0.842 41.185 -1.577 1.00 0.00 C
|
| 97 |
+
ATOM 96 N ARG A 12 -2.775 44.075 -4.971 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA ARG A 12 -3.801 45.072 -4.686 1.00 0.00 C
|
| 99 |
+
ATOM 98 C ARG A 12 -4.866 45.088 -5.778 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB ARG A 12 -3.177 46.462 -4.543 1.00 0.00 C
|
| 101 |
+
ATOM 100 O ARG A 12 -6.060 45.182 -5.486 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG ARG A 12 -2.401 46.657 -3.249 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD ARG A 12 -2.061 48.123 -3.012 1.00 0.00 C
|
| 104 |
+
ATOM 103 NE ARG A 12 -1.200 48.654 -4.065 1.00 0.00 N
|
| 105 |
+
ATOM 104 NH1 ARG A 12 0.769 47.898 -3.121 1.00 0.00 N
|
| 106 |
+
ATOM 105 NH2 ARG A 12 0.810 49.057 -5.098 1.00 0.00 N
|
| 107 |
+
ATOM 106 CZ ARG A 12 0.125 48.535 -4.092 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ILE A 13 -4.375 44.957 -7.001 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ILE A 13 -5.316 44.910 -8.115 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ILE A 13 -6.234 43.698 -7.964 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ILE A 13 -4.581 44.858 -9.474 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ILE A 13 -7.447 43.802 -8.162 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG1 ILE A 13 -3.912 46.205 -9.769 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG2 ILE A 13 -5.547 44.467 -10.596 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD1 ILE A 13 -2.966 46.178 -10.963 1.00 0.00 C
|
| 116 |
+
ATOM 115 N PHE A 14 -5.661 42.623 -7.588 1.00 0.00 N
|
| 117 |
+
ATOM 116 CA PHE A 14 -6.422 41.394 -7.399 1.00 0.00 C
|
| 118 |
+
ATOM 117 C PHE A 14 -7.441 41.555 -6.278 1.00 0.00 C
|
| 119 |
+
ATOM 118 CB PHE A 14 -5.485 40.221 -7.094 1.00 0.00 C
|
| 120 |
+
ATOM 119 O PHE A 14 -8.619 41.238 -6.453 1.00 0.00 O
|
| 121 |
+
ATOM 120 CG PHE A 14 -6.202 38.938 -6.776 1.00 0.00 C
|
| 122 |
+
ATOM 121 CD1 PHE A 14 -6.793 38.187 -7.786 1.00 0.00 C
|
| 123 |
+
ATOM 122 CD2 PHE A 14 -6.287 38.481 -5.467 1.00 0.00 C
|
| 124 |
+
ATOM 123 CE1 PHE A 14 -7.458 36.998 -7.494 1.00 0.00 C
|
| 125 |
+
ATOM 124 CE2 PHE A 14 -6.948 37.293 -5.169 1.00 0.00 C
|
| 126 |
+
ATOM 125 CZ PHE A 14 -7.535 36.554 -6.183 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 15 -7.042 42.045 -5.181 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 15 -7.915 42.194 -4.022 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 15 -9.006 43.223 -4.292 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 15 -7.104 42.604 -2.789 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 15 -10.148 43.051 -3.860 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 15 -6.079 41.588 -2.283 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 15 -5.356 42.132 -1.054 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 15 -6.755 40.259 -1.967 1.00 0.00 C
|
| 135 |
+
ATOM 134 N ARG A 16 -8.694 44.316 -5.014 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA ARG A 16 -9.714 45.286 -5.402 1.00 0.00 C
|
| 137 |
+
ATOM 136 C ARG A 16 -10.798 44.630 -6.251 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB ARG A 16 -9.084 46.453 -6.166 1.00 0.00 C
|
| 139 |
+
ATOM 138 O ARG A 16 -11.987 44.896 -6.061 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG ARG A 16 -8.547 47.557 -5.270 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD ARG A 16 -7.971 48.710 -6.080 1.00 0.00 C
|
| 142 |
+
ATOM 141 NE ARG A 16 -7.442 49.763 -5.218 1.00 0.00 N
|
| 143 |
+
ATOM 142 NH1 ARG A 16 -5.446 49.983 -6.361 1.00 0.00 N
|
| 144 |
+
ATOM 143 NH2 ARG A 16 -5.874 51.293 -4.528 1.00 0.00 N
|
| 145 |
+
ATOM 144 CZ ARG A 16 -6.255 50.345 -5.370 1.00 0.00 C
|
| 146 |
+
ATOM 145 N ASN A 17 -10.333 43.819 -7.137 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA ASN A 17 -11.290 43.142 -8.006 1.00 0.00 C
|
| 148 |
+
ATOM 147 C ASN A 17 -12.199 42.205 -7.217 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB ASN A 17 -10.562 42.370 -9.110 1.00 0.00 C
|
| 150 |
+
ATOM 149 O ASN A 17 -13.412 42.180 -7.435 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG ASN A 17 -10.015 43.278 -10.193 1.00 0.00 C
|
| 152 |
+
ATOM 151 ND2 ASN A 17 -8.981 42.815 -10.887 1.00 0.00 N
|
| 153 |
+
ATOM 152 OD1 ASN A 17 -10.515 44.385 -10.405 1.00 0.00 O
|
| 154 |
+
ATOM 153 N VAL A 18 -11.620 41.463 -6.296 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA VAL A 18 -12.410 40.570 -5.456 1.00 0.00 C
|
| 156 |
+
ATOM 155 C VAL A 18 -13.419 41.381 -4.646 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB VAL A 18 -11.513 39.739 -4.510 1.00 0.00 C
|
| 158 |
+
ATOM 157 O VAL A 18 -14.606 41.048 -4.612 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG1 VAL A 18 -12.364 38.907 -3.552 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG2 VAL A 18 -10.577 38.841 -5.316 1.00 0.00 C
|
| 161 |
+
ATOM 160 N THR A 19 -12.990 42.474 -4.066 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA THR A 19 -13.848 43.274 -3.201 1.00 0.00 C
|
| 163 |
+
ATOM 162 C THR A 19 -14.948 43.955 -4.009 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB THR A 19 -13.036 44.337 -2.438 1.00 0.00 C
|
| 165 |
+
ATOM 164 O THR A 19 -16.096 44.032 -3.564 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG2 THR A 19 -13.897 45.043 -1.395 1.00 0.00 C
|
| 167 |
+
ATOM 166 OG1 THR A 19 -11.931 43.705 -1.780 1.00 0.00 O
|
| 168 |
+
ATOM 167 N HIS A 20 -14.607 44.397 -5.187 1.00 0.00 N
|
| 169 |
+
ATOM 168 CA HIS A 20 -15.607 45.000 -6.061 1.00 0.00 C
|
| 170 |
+
ATOM 169 C HIS A 20 -16.711 44.006 -6.404 1.00 0.00 C
|
| 171 |
+
ATOM 170 CB HIS A 20 -14.954 45.522 -7.342 1.00 0.00 C
|
| 172 |
+
ATOM 171 O HIS A 20 -17.893 44.353 -6.383 1.00 0.00 O
|
| 173 |
+
ATOM 172 CG HIS A 20 -15.897 46.258 -8.239 1.00 0.00 C
|
| 174 |
+
ATOM 173 CD2 HIS A 20 -16.425 45.924 -9.441 1.00 0.00 C
|
| 175 |
+
ATOM 174 ND1 HIS A 20 -16.402 47.502 -7.928 1.00 0.00 N
|
| 176 |
+
ATOM 175 CE1 HIS A 20 -17.202 47.902 -8.901 1.00 0.00 C
|
| 177 |
+
ATOM 176 NE2 HIS A 20 -17.233 46.963 -9.832 1.00 0.00 N
|
| 178 |
+
ATOM 177 N ARG A 21 -16.338 42.801 -6.692 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA ARG A 21 -17.316 41.769 -7.021 1.00 0.00 C
|
| 180 |
+
ATOM 179 C ARG A 21 -18.229 41.479 -5.835 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB ARG A 21 -16.614 40.485 -7.468 1.00 0.00 C
|
| 182 |
+
ATOM 181 O ARG A 21 -19.423 41.225 -6.011 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG ARG A 21 -15.960 40.584 -8.837 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD ARG A 21 -15.151 39.338 -9.167 1.00 0.00 C
|
| 185 |
+
ATOM 184 NE ARG A 21 -16.006 38.165 -9.318 1.00 0.00 N
|
| 186 |
+
ATOM 185 NH1 ARG A 21 -14.289 36.731 -9.898 1.00 0.00 N
|
| 187 |
+
ATOM 186 NH2 ARG A 21 -16.442 35.955 -9.770 1.00 0.00 N
|
| 188 |
+
ATOM 187 CZ ARG A 21 -15.577 36.953 -9.662 1.00 0.00 C
|
| 189 |
+
ATOM 188 N LEU A 22 -17.690 41.488 -4.640 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA LEU A 22 -18.507 41.320 -3.444 1.00 0.00 C
|
| 191 |
+
ATOM 190 C LEU A 22 -19.437 42.512 -3.248 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB LEU A 22 -17.619 41.142 -2.210 1.00 0.00 C
|
| 193 |
+
ATOM 192 O LEU A 22 -20.621 42.339 -2.949 1.00 0.00 O
|
| 194 |
+
ATOM 193 CG LEU A 22 -16.698 39.920 -2.206 1.00 0.00 C
|
| 195 |
+
ATOM 194 CD1 LEU A 22 -15.738 39.984 -1.024 1.00 0.00 C
|
| 196 |
+
ATOM 195 CD2 LEU A 22 -17.517 38.635 -2.169 1.00 0.00 C
|
| 197 |
+
ATOM 196 N ALA A 23 -18.936 43.729 -3.465 1.00 0.00 N
|
| 198 |
+
ATOM 197 CA ALA A 23 -19.664 44.956 -3.154 1.00 0.00 C
|
| 199 |
+
ATOM 198 C ALA A 23 -20.846 45.147 -4.100 1.00 0.00 C
|
| 200 |
+
ATOM 199 CB ALA A 23 -18.730 46.162 -3.225 1.00 0.00 C
|
| 201 |
+
ATOM 200 O ALA A 23 -21.842 45.782 -3.740 1.00 0.00 O
|
| 202 |
+
ATOM 201 N ILE A 24 -20.811 44.582 -5.288 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA ILE A 24 -21.894 44.813 -6.237 1.00 0.00 C
|
| 204 |
+
ATOM 203 C ILE A 24 -22.945 43.713 -6.099 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB ILE A 24 -21.369 44.871 -7.690 1.00 0.00 C
|
| 206 |
+
ATOM 205 O ILE A 24 -24.032 43.808 -6.674 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG1 ILE A 24 -20.747 43.527 -8.087 1.00 0.00 C
|
| 208 |
+
ATOM 207 CG2 ILE A 24 -20.359 46.011 -7.853 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD1 ILE A 24 -20.399 43.419 -9.566 1.00 0.00 C
|
| 210 |
+
ATOM 209 N ASP A 25 -22.612 42.670 -5.436 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA ASP A 25 -23.578 41.614 -5.147 1.00 0.00 C
|
| 212 |
+
ATOM 211 C ASP A 25 -24.636 42.096 -4.155 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB ASP A 25 -22.870 40.373 -4.599 1.00 0.00 C
|
| 214 |
+
ATOM 213 O ASP A 25 -24.315 42.445 -3.018 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG ASP A 25 -23.766 39.148 -4.559 1.00 0.00 C
|
| 216 |
+
ATOM 215 OD1 ASP A 25 -24.952 39.272 -4.183 1.00 0.00 O
|
| 217 |
+
ATOM 216 OD2 ASP A 25 -23.281 38.049 -4.905 1.00 0.00 O
|
| 218 |
+
ATOM 217 N LYS A 26 -25.882 42.093 -4.574 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA LYS A 26 -26.995 42.631 -3.800 1.00 0.00 C
|
| 220 |
+
ATOM 219 C LYS A 26 -27.140 41.905 -2.466 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB LYS A 26 -28.299 42.533 -4.593 1.00 0.00 C
|
| 222 |
+
ATOM 221 O LYS A 26 -27.580 42.494 -1.476 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG LYS A 26 -28.373 43.479 -5.784 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD LYS A 26 -29.733 43.412 -6.467 1.00 0.00 C
|
| 225 |
+
ATOM 224 CE LYS A 26 -29.810 44.363 -7.654 1.00 0.00 C
|
| 226 |
+
ATOM 225 NZ LYS A 26 -31.120 44.258 -8.363 1.00 0.00 N
|
| 227 |
+
ATOM 226 N ARG A 27 -26.750 40.706 -2.378 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA ARG A 27 -26.814 39.928 -1.145 1.00 0.00 C
|
| 229 |
+
ATOM 228 C ARG A 27 -25.954 40.557 -0.054 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB ARG A 27 -26.368 38.485 -1.397 1.00 0.00 C
|
| 231 |
+
ATOM 230 O ARG A 27 -26.209 40.360 1.135 1.00 0.00 O
|
| 232 |
+
ATOM 231 CG ARG A 27 -27.336 37.680 -2.249 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD ARG A 27 -26.794 36.293 -2.562 1.00 0.00 C
|
| 234 |
+
ATOM 233 NE ARG A 27 -25.639 36.355 -3.454 1.00 0.00 N
|
| 235 |
+
ATOM 234 NH1 ARG A 27 -25.051 34.138 -3.182 1.00 0.00 N
|
| 236 |
+
ATOM 235 NH2 ARG A 27 -23.814 35.496 -4.552 1.00 0.00 N
|
| 237 |
+
ATOM 236 CZ ARG A 27 -24.837 35.330 -3.728 1.00 0.00 C
|
| 238 |
+
ATOM 237 N PHE A 28 -24.943 41.289 -0.485 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA PHE A 28 -23.936 41.704 0.484 1.00 0.00 C
|
| 240 |
+
ATOM 239 C PHE A 28 -24.022 43.203 0.746 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB PHE A 28 -22.532 41.337 -0.007 1.00 0.00 C
|
| 242 |
+
ATOM 241 O PHE A 28 -23.120 43.786 1.352 1.00 0.00 O
|
| 243 |
+
ATOM 242 CG PHE A 28 -22.371 39.881 -0.349 1.00 0.00 C
|
| 244 |
+
ATOM 243 CD1 PHE A 28 -23.032 38.902 0.384 1.00 0.00 C
|
| 245 |
+
ATOM 244 CD2 PHE A 28 -21.559 39.490 -1.405 1.00 0.00 C
|
| 246 |
+
ATOM 245 CE1 PHE A 28 -22.883 37.554 0.069 1.00 0.00 C
|
| 247 |
+
ATOM 246 CE2 PHE A 28 -21.406 38.143 -1.726 1.00 0.00 C
|
| 248 |
+
ATOM 247 CZ PHE A 28 -22.069 37.177 -0.987 1.00 0.00 C
|
| 249 |
+
ATOM 248 N ARG A 29 -25.067 43.865 0.314 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA ARG A 29 -25.246 45.310 0.391 1.00 0.00 C
|
| 251 |
+
ATOM 250 C ARG A 29 -25.112 45.803 1.829 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB ARG A 29 -26.608 45.715 -0.176 1.00 0.00 C
|
| 253 |
+
ATOM 252 O ARG A 29 -24.551 46.872 2.075 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG ARG A 29 -26.830 47.218 -0.235 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD ARG A 29 -28.161 47.567 -0.886 1.00 0.00 C
|
| 256 |
+
ATOM 255 NE ARG A 29 -28.389 49.009 -0.909 1.00 0.00 N
|
| 257 |
+
ATOM 256 NH1 ARG A 29 -30.419 48.880 -2.004 1.00 0.00 N
|
| 258 |
+
ATOM 257 NH2 ARG A 29 -29.563 50.920 -1.403 1.00 0.00 N
|
| 259 |
+
ATOM 258 CZ ARG A 29 -29.456 49.600 -1.438 1.00 0.00 C
|
| 260 |
+
ATOM 259 N VAL A 30 -25.519 45.045 2.818 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA VAL A 30 -25.526 45.451 4.219 1.00 0.00 C
|
| 262 |
+
ATOM 261 C VAL A 30 -24.093 45.547 4.737 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB VAL A 30 -26.342 44.469 5.089 1.00 0.00 C
|
| 264 |
+
ATOM 263 O VAL A 30 -23.837 46.195 5.754 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG1 VAL A 30 -25.665 43.101 5.140 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG2 VAL A 30 -26.526 45.031 6.498 1.00 0.00 C
|
| 267 |
+
ATOM 266 N PHE A 31 -23.113 44.985 3.967 1.00 0.00 N
|
| 268 |
+
ATOM 267 CA PHE A 31 -21.732 44.946 4.433 1.00 0.00 C
|
| 269 |
+
ATOM 268 C PHE A 31 -20.875 45.947 3.669 1.00 0.00 C
|
| 270 |
+
ATOM 269 CB PHE A 31 -21.153 43.536 4.284 1.00 0.00 C
|
| 271 |
+
ATOM 270 O PHE A 31 -19.652 45.974 3.829 1.00 0.00 O
|
| 272 |
+
ATOM 271 CG PHE A 31 -21.966 42.470 4.969 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD1 PHE A 31 -22.168 42.505 6.344 1.00 0.00 C
|
| 274 |
+
ATOM 273 CD2 PHE A 31 -22.528 41.431 4.237 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE1 PHE A 31 -22.919 41.521 6.979 1.00 0.00 C
|
| 276 |
+
ATOM 275 CE2 PHE A 31 -23.280 40.444 4.866 1.00 0.00 C
|
| 277 |
+
ATOM 276 CZ PHE A 31 -23.474 40.489 6.238 1.00 0.00 C
|
| 278 |
+
ATOM 277 N THR A 32 -21.483 46.746 2.819 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA THR A 32 -20.695 47.585 1.922 1.00 0.00 C
|
| 280 |
+
ATOM 279 C THR A 32 -20.234 48.854 2.634 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB THR A 32 -21.497 47.960 0.662 1.00 0.00 C
|
| 282 |
+
ATOM 281 O THR A 32 -19.225 49.453 2.255 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG2 THR A 32 -21.790 46.730 -0.190 1.00 0.00 C
|
| 284 |
+
ATOM 283 OG1 THR A 32 -22.735 48.565 1.054 1.00 0.00 O
|
| 285 |
+
ATOM 284 N LYS A 33 -20.946 49.319 3.714 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA LYS A 33 -20.638 50.533 4.466 1.00 0.00 C
|
| 287 |
+
ATOM 286 C LYS A 33 -20.601 50.254 5.966 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB LYS A 33 -21.661 51.628 4.160 1.00 0.00 C
|
| 289 |
+
ATOM 288 O LYS A 33 -21.202 49.287 6.439 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG LYS A 33 -21.680 52.067 2.704 1.00 0.00 C
|
| 291 |
+
ATOM 290 CD LYS A 33 -22.704 53.170 2.467 1.00 0.00 C
|
| 292 |
+
ATOM 291 CE LYS A 33 -22.734 53.603 1.007 1.00 0.00 C
|
| 293 |
+
ATOM 292 NZ LYS A 33 -23.701 54.717 0.779 1.00 0.00 N
|
| 294 |
+
ATOM 293 N PRO A 34 -19.822 51.043 6.648 1.00 0.00 N
|
| 295 |
+
ATOM 294 CA PRO A 34 -19.843 50.886 8.105 1.00 0.00 C
|
| 296 |
+
ATOM 295 C PRO A 34 -21.241 51.055 8.696 1.00 0.00 C
|
| 297 |
+
ATOM 296 CB PRO A 34 -18.906 51.994 8.593 1.00 0.00 C
|
| 298 |
+
ATOM 297 O PRO A 34 -22.053 51.815 8.162 1.00 0.00 O
|
| 299 |
+
ATOM 298 CG PRO A 34 -18.101 52.371 7.392 1.00 0.00 C
|
| 300 |
+
ATOM 299 CD PRO A 34 -18.931 52.125 6.165 1.00 0.00 C
|
| 301 |
+
ATOM 300 N VAL A 35 -21.491 50.301 9.740 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA VAL A 35 -22.732 50.499 10.482 1.00 0.00 C
|
| 303 |
+
ATOM 302 C VAL A 35 -22.762 51.907 11.074 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB VAL A 35 -22.898 49.447 11.601 1.00 0.00 C
|
| 305 |
+
ATOM 304 O VAL A 35 -21.781 52.356 11.671 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG1 VAL A 35 -24.151 49.731 12.428 1.00 0.00 C
|
| 307 |
+
ATOM 306 CG2 VAL A 35 -22.954 48.040 11.008 1.00 0.00 C
|
| 308 |
+
ATOM 307 N ASP A 36 -23.839 52.628 10.818 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA ASP A 36 -24.016 53.992 11.305 1.00 0.00 C
|
| 310 |
+
ATOM 309 C ASP A 36 -24.385 54.002 12.787 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB ASP A 36 -25.088 54.719 10.492 1.00 0.00 C
|
| 312 |
+
ATOM 311 O ASP A 36 -25.471 53.556 13.165 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG ASP A 36 -25.215 56.187 10.855 1.00 0.00 C
|
| 314 |
+
ATOM 313 OD1 ASP A 36 -24.625 56.618 11.870 1.00 0.00 O
|
| 315 |
+
ATOM 314 OD2 ASP A 36 -25.914 56.921 10.123 1.00 0.00 O
|
| 316 |
+
ATOM 315 N PRO A 37 -23.552 54.521 13.560 1.00 0.00 N
|
| 317 |
+
ATOM 316 CA PRO A 37 -23.831 54.511 14.999 1.00 0.00 C
|
| 318 |
+
ATOM 317 C PRO A 37 -25.057 55.341 15.368 1.00 0.00 C
|
| 319 |
+
ATOM 318 CB PRO A 37 -22.561 55.111 15.608 1.00 0.00 C
|
| 320 |
+
ATOM 319 O PRO A 37 -25.681 55.101 16.405 1.00 0.00 O
|
| 321 |
+
ATOM 320 CG PRO A 37 -21.529 54.993 14.533 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD PRO A 37 -22.227 54.943 13.205 1.00 0.00 C
|
| 323 |
+
ATOM 322 N ASP A 38 -25.415 56.305 14.624 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA ASP A 38 -26.622 57.082 14.886 1.00 0.00 C
|
| 325 |
+
ATOM 324 C ASP A 38 -27.875 56.232 14.693 1.00 0.00 C
|
| 326 |
+
ATOM 325 CB ASP A 38 -26.675 58.313 13.978 1.00 0.00 C
|
| 327 |
+
ATOM 326 O ASP A 38 -28.882 56.437 15.374 1.00 0.00 O
|
| 328 |
+
ATOM 327 CG ASP A 38 -25.629 59.355 14.328 1.00 0.00 C
|
| 329 |
+
ATOM 328 OD1 ASP A 38 -25.154 59.378 15.484 1.00 0.00 O
|
| 330 |
+
ATOM 329 OD2 ASP A 38 -25.278 60.163 13.441 1.00 0.00 O
|
| 331 |
+
ATOM 330 N GLU A 39 -27.721 55.173 13.877 1.00 0.00 N
|
| 332 |
+
ATOM 331 CA GLU A 39 -28.861 54.307 13.594 1.00 0.00 C
|
| 333 |
+
ATOM 332 C GLU A 39 -28.848 53.071 14.490 1.00 0.00 C
|
| 334 |
+
ATOM 333 CB GLU A 39 -28.869 53.890 12.122 1.00 0.00 C
|
| 335 |
+
ATOM 334 O GLU A 39 -29.906 52.552 14.855 1.00 0.00 O
|
| 336 |
+
ATOM 335 CG GLU A 39 -29.140 55.038 11.159 1.00 0.00 C
|
| 337 |
+
ATOM 336 CD GLU A 39 -29.222 54.597 9.707 1.00 0.00 C
|
| 338 |
+
ATOM 337 OE1 GLU A 39 -29.169 53.374 9.440 1.00 0.00 O
|
| 339 |
+
ATOM 338 OE2 GLU A 39 -29.341 55.480 8.829 1.00 0.00 O
|
| 340 |
+
ATOM 339 N VAL A 40 -27.687 52.648 14.762 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA VAL A 40 -27.508 51.463 15.593 1.00 0.00 C
|
| 342 |
+
ATOM 341 C VAL A 40 -26.574 51.784 16.758 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB VAL A 40 -26.950 50.276 14.775 1.00 0.00 C
|
| 344 |
+
ATOM 343 O VAL A 40 -25.401 51.403 16.745 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG1 VAL A 40 -27.025 48.981 15.583 1.00 0.00 C
|
| 346 |
+
ATOM 345 CG2 VAL A 40 -27.710 50.133 13.458 1.00 0.00 C
|
| 347 |
+
ATOM 346 N PRO A 41 -27.012 52.444 17.794 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA PRO A 41 -26.165 53.036 18.833 1.00 0.00 C
|
| 349 |
+
ATOM 348 C PRO A 41 -25.426 51.988 19.660 1.00 0.00 C
|
| 350 |
+
ATOM 349 CB PRO A 41 -27.162 53.811 19.700 1.00 0.00 C
|
| 351 |
+
ATOM 350 O PRO A 41 -24.332 52.254 20.165 1.00 0.00 O
|
| 352 |
+
ATOM 351 CG PRO A 41 -28.337 54.052 18.809 1.00 0.00 C
|
| 353 |
+
ATOM 352 CD PRO A 41 -28.401 52.946 17.794 1.00 0.00 C
|
| 354 |
+
ATOM 353 N ASP A 42 -25.912 50.812 19.787 1.00 0.00 N
|
| 355 |
+
ATOM 354 CA ASP A 42 -25.248 49.840 20.650 1.00 0.00 C
|
| 356 |
+
ATOM 355 C ASP A 42 -24.221 49.023 19.870 1.00 0.00 C
|
| 357 |
+
ATOM 356 CB ASP A 42 -26.274 48.911 21.301 1.00 0.00 C
|
| 358 |
+
ATOM 357 O ASP A 42 -23.520 48.185 20.442 1.00 0.00 O
|
| 359 |
+
ATOM 358 CG ASP A 42 -27.110 48.149 20.289 1.00 0.00 C
|
| 360 |
+
ATOM 359 OD1 ASP A 42 -27.222 48.598 19.127 1.00 0.00 O
|
| 361 |
+
ATOM 360 OD2 ASP A 42 -27.666 47.091 20.655 1.00 0.00 O
|
| 362 |
+
ATOM 361 N TYR A 43 -24.150 49.188 18.559 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA TYR A 43 -23.263 48.379 17.730 1.00 0.00 C
|
| 364 |
+
ATOM 363 C TYR A 43 -21.823 48.472 18.223 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB TYR A 43 -23.344 48.821 16.266 1.00 0.00 C
|
| 366 |
+
ATOM 365 O TYR A 43 -21.145 47.452 18.370 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG TYR A 43 -22.575 47.931 15.320 1.00 0.00 C
|
| 368 |
+
ATOM 367 CD1 TYR A 43 -23.051 46.667 14.980 1.00 0.00 C
|
| 369 |
+
ATOM 368 CD2 TYR A 43 -21.371 48.352 14.765 1.00 0.00 C
|
| 370 |
+
ATOM 369 CE1 TYR A 43 -22.344 45.842 14.110 1.00 0.00 C
|
| 371 |
+
ATOM 370 CE2 TYR A 43 -20.656 47.535 13.895 1.00 0.00 C
|
| 372 |
+
ATOM 371 OH TYR A 43 -20.447 45.472 12.712 1.00 0.00 O
|
| 373 |
+
ATOM 372 CZ TYR A 43 -21.151 46.285 13.574 1.00 0.00 C
|
| 374 |
+
ATOM 373 N VAL A 44 -21.374 49.670 18.505 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA VAL A 44 -19.971 49.870 18.853 1.00 0.00 C
|
| 376 |
+
ATOM 375 C VAL A 44 -19.709 49.348 20.264 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB VAL A 44 -19.567 51.357 18.752 1.00 0.00 C
|
| 378 |
+
ATOM 377 O VAL A 44 -18.559 49.109 20.641 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG1 VAL A 44 -19.645 51.841 17.305 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG2 VAL A 44 -20.455 52.213 19.653 1.00 0.00 C
|
| 381 |
+
ATOM 380 N THR A 45 -20.754 49.233 21.046 1.00 0.00 N
|
| 382 |
+
ATOM 381 CA THR A 45 -20.623 48.661 22.381 1.00 0.00 C
|
| 383 |
+
ATOM 382 C THR A 45 -20.409 47.153 22.305 1.00 0.00 C
|
| 384 |
+
ATOM 383 CB THR A 45 -21.863 48.964 23.242 1.00 0.00 C
|
| 385 |
+
ATOM 384 O THR A 45 -19.648 46.587 23.093 1.00 0.00 O
|
| 386 |
+
ATOM 385 CG2 THR A 45 -21.682 48.450 24.667 1.00 0.00 C
|
| 387 |
+
ATOM 386 OG1 THR A 45 -22.078 50.379 23.280 1.00 0.00 O
|
| 388 |
+
ATOM 387 N VAL A 46 -21.016 46.558 21.339 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA VAL A 46 -20.976 45.106 21.198 1.00 0.00 C
|
| 390 |
+
ATOM 389 C VAL A 46 -19.791 44.706 20.321 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB VAL A 46 -22.291 44.558 20.599 1.00 0.00 C
|
| 392 |
+
ATOM 391 O VAL A 46 -19.058 43.769 20.649 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG1 VAL A 46 -22.180 43.057 20.335 1.00 0.00 C
|
| 394 |
+
ATOM 393 CG2 VAL A 46 -23.465 44.855 21.530 1.00 0.00 C
|
| 395 |
+
ATOM 394 N ILE A 47 -19.617 45.399 19.247 1.00 0.00 N
|
| 396 |
+
ATOM 395 CA ILE A 47 -18.580 45.047 18.283 1.00 0.00 C
|
| 397 |
+
ATOM 396 C ILE A 47 -17.349 45.921 18.510 1.00 0.00 C
|
| 398 |
+
ATOM 397 CB ILE A 47 -19.083 45.196 16.830 1.00 0.00 C
|
| 399 |
+
ATOM 398 O ILE A 47 -17.386 47.131 18.273 1.00 0.00 O
|
| 400 |
+
ATOM 399 CG1 ILE A 47 -20.340 44.345 16.611 1.00 0.00 C
|
| 401 |
+
ATOM 400 CG2 ILE A 47 -17.982 44.814 15.836 1.00 0.00 C
|
| 402 |
+
ATOM 401 CD1 ILE A 47 -20.175 42.885 17.008 1.00 0.00 C
|
| 403 |
+
ATOM 402 N LYS A 48 -16.238 45.330 18.910 1.00 0.00 N
|
| 404 |
+
ATOM 403 CA LYS A 48 -15.040 46.065 19.307 1.00 0.00 C
|
| 405 |
+
ATOM 404 C LYS A 48 -14.195 46.436 18.092 1.00 0.00 C
|
| 406 |
+
ATOM 405 CB LYS A 48 -14.208 45.243 20.292 1.00 0.00 C
|
| 407 |
+
ATOM 406 O LYS A 48 -13.514 47.464 18.093 1.00 0.00 O
|
| 408 |
+
ATOM 407 CG LYS A 48 -14.913 44.954 21.609 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD LYS A 48 -15.356 46.238 22.298 1.00 0.00 C
|
| 410 |
+
ATOM 409 CE LYS A 48 -16.080 45.950 23.607 1.00 0.00 C
|
| 411 |
+
ATOM 410 NZ LYS A 48 -16.774 47.163 24.134 1.00 0.00 N
|
| 412 |
+
ATOM 411 N GLN A 49 -14.331 45.683 17.085 1.00 0.00 N
|
| 413 |
+
ATOM 412 CA GLN A 49 -13.579 45.934 15.860 1.00 0.00 C
|
| 414 |
+
ATOM 413 C GLN A 49 -14.491 45.893 14.637 1.00 0.00 C
|
| 415 |
+
ATOM 414 CB GLN A 49 -12.448 44.916 15.707 1.00 0.00 C
|
| 416 |
+
ATOM 415 O GLN A 49 -14.562 44.875 13.944 1.00 0.00 O
|
| 417 |
+
ATOM 416 CG GLN A 49 -11.191 45.271 16.491 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD GLN A 49 -10.114 44.207 16.386 1.00 0.00 C
|
| 419 |
+
ATOM 418 NE2 GLN A 49 -9.157 44.241 17.307 1.00 0.00 N
|
| 420 |
+
ATOM 419 OE1 GLN A 49 -10.143 43.363 15.486 1.00 0.00 O
|
| 421 |
+
ATOM 420 N PRO A 50 -15.111 46.999 14.320 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA PRO A 50 -15.996 47.047 13.154 1.00 0.00 C
|
| 423 |
+
ATOM 422 C PRO A 50 -15.243 46.881 11.835 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB PRO A 50 -16.631 48.436 13.249 1.00 0.00 C
|
| 425 |
+
ATOM 424 O PRO A 50 -14.084 47.288 11.726 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG PRO A 50 -16.494 48.821 14.686 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD PRO A 50 -15.249 48.182 15.235 1.00 0.00 C
|
| 428 |
+
ATOM 427 N MET A 51 -15.853 46.260 10.870 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA MET A 51 -15.276 46.046 9.546 1.00 0.00 C
|
| 430 |
+
ATOM 429 C MET A 51 -16.368 45.932 8.488 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB MET A 51 -14.403 44.790 9.536 1.00 0.00 C
|
| 432 |
+
ATOM 431 O MET A 51 -17.456 45.424 8.765 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG MET A 51 -13.607 44.607 8.254 1.00 0.00 C
|
| 434 |
+
ATOM 433 SD MET A 51 -12.525 46.042 7.886 1.00 0.00 S
|
| 435 |
+
ATOM 434 CE MET A 51 -11.234 45.797 9.138 1.00 0.00 C
|
| 436 |
+
ATOM 435 N ASP A 52 -16.108 46.420 7.296 1.00 0.00 N
|
| 437 |
+
ATOM 436 CA ASP A 52 -17.000 46.409 6.141 1.00 0.00 C
|
| 438 |
+
ATOM 437 C ASP A 52 -16.209 46.453 4.836 1.00 0.00 C
|
| 439 |
+
ATOM 438 CB ASP A 52 -17.975 47.587 6.204 1.00 0.00 C
|
| 440 |
+
ATOM 439 O ASP A 52 -14.988 46.625 4.849 1.00 0.00 O
|
| 441 |
+
ATOM 440 CG ASP A 52 -17.285 48.935 6.094 1.00 0.00 C
|
| 442 |
+
ATOM 441 OD1 ASP A 52 -17.218 49.497 4.980 1.00 0.00 O
|
| 443 |
+
ATOM 442 OD2 ASP A 52 -16.801 49.439 7.130 1.00 0.00 O
|
| 444 |
+
ATOM 443 N LEU A 53 -16.875 46.375 3.716 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA LEU A 53 -16.174 46.262 2.442 1.00 0.00 C
|
| 446 |
+
ATOM 445 C LEU A 53 -15.520 47.585 2.062 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB LEU A 53 -17.139 45.821 1.337 1.00 0.00 C
|
| 448 |
+
ATOM 447 O LEU A 53 -14.458 47.601 1.435 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG LEU A 53 -17.650 44.382 1.418 1.00 0.00 C
|
| 450 |
+
ATOM 449 CD1 LEU A 53 -18.668 44.118 0.314 1.00 0.00 C
|
| 451 |
+
ATOM 450 CD2 LEU A 53 -16.489 43.397 1.329 1.00 0.00 C
|
| 452 |
+
ATOM 451 N SER A 54 -16.090 48.732 2.431 1.00 0.00 N
|
| 453 |
+
ATOM 452 CA SER A 54 -15.446 50.010 2.144 1.00 0.00 C
|
| 454 |
+
ATOM 453 C SER A 54 -14.153 50.168 2.936 1.00 0.00 C
|
| 455 |
+
ATOM 454 CB SER A 54 -16.391 51.171 2.460 1.00 0.00 C
|
| 456 |
+
ATOM 455 O SER A 54 -13.167 50.703 2.426 1.00 0.00 O
|
| 457 |
+
ATOM 456 OG SER A 54 -16.667 51.230 3.850 1.00 0.00 O
|
| 458 |
+
ATOM 457 N SER A 55 -14.199 49.719 4.186 1.00 0.00 N
|
| 459 |
+
ATOM 458 CA SER A 55 -12.980 49.714 4.989 1.00 0.00 C
|
| 460 |
+
ATOM 459 C SER A 55 -11.925 48.795 4.382 1.00 0.00 C
|
| 461 |
+
ATOM 460 CB SER A 55 -13.284 49.278 6.423 1.00 0.00 C
|
| 462 |
+
ATOM 461 O SER A 55 -10.737 49.125 4.378 1.00 0.00 O
|
| 463 |
+
ATOM 462 OG SER A 55 -14.126 50.219 7.067 1.00 0.00 O
|
| 464 |
+
ATOM 463 N VAL A 56 -12.379 47.647 3.864 1.00 0.00 N
|
| 465 |
+
ATOM 464 CA VAL A 56 -11.460 46.724 3.204 1.00 0.00 C
|
| 466 |
+
ATOM 465 C VAL A 56 -10.812 47.411 2.003 1.00 0.00 C
|
| 467 |
+
ATOM 466 CB VAL A 56 -12.178 45.432 2.755 1.00 0.00 C
|
| 468 |
+
ATOM 467 O VAL A 56 -9.596 47.329 1.815 1.00 0.00 O
|
| 469 |
+
ATOM 468 CG1 VAL A 56 -11.277 44.602 1.844 1.00 0.00 C
|
| 470 |
+
ATOM 469 CG2 VAL A 56 -12.612 44.614 3.971 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ILE A 57 -11.564 48.169 1.182 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ILE A 57 -11.036 48.878 0.023 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ILE A 57 -10.039 49.942 0.478 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ILE A 57 -12.167 49.525 -0.808 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ILE A 57 -8.975 50.103 -0.123 1.00 0.00 O
|
| 476 |
+
ATOM 475 CG1 ILE A 57 -12.953 48.450 -1.569 1.00 0.00 C
|
| 477 |
+
ATOM 476 CG2 ILE A 57 -11.600 50.572 -1.770 1.00 0.00 C
|
| 478 |
+
ATOM 477 CD1 ILE A 57 -12.165 47.783 -2.688 1.00 0.00 C
|
| 479 |
+
ATOM 478 N SER A 58 -10.409 50.650 1.514 1.00 0.00 N
|
| 480 |
+
ATOM 479 CA SER A 58 -9.498 51.652 2.058 1.00 0.00 C
|
| 481 |
+
ATOM 480 C SER A 58 -8.175 51.025 2.482 1.00 0.00 C
|
| 482 |
+
ATOM 481 CB SER A 58 -10.138 52.368 3.247 1.00 0.00 C
|
| 483 |
+
ATOM 482 O SER A 58 -7.105 51.564 2.193 1.00 0.00 O
|
| 484 |
+
ATOM 483 OG SER A 58 -11.208 53.194 2.821 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LYS A 59 -8.256 49.846 3.134 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LYS A 59 -7.042 49.162 3.572 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LYS A 59 -6.224 48.675 2.379 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LYS A 59 -7.388 47.985 4.485 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LYS A 59 -4.993 48.685 2.418 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LYS A 59 -7.826 48.395 5.884 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD LYS A 59 -8.158 47.182 6.744 1.00 0.00 C
|
| 492 |
+
ATOM 491 CE LYS A 59 -6.898 46.450 7.187 1.00 0.00 C
|
| 493 |
+
ATOM 492 NZ LYS A 59 -7.210 45.338 8.135 1.00 0.00 N
|
| 494 |
+
ATOM 493 N ILE A 60 -6.856 48.290 1.313 1.00 0.00 N
|
| 495 |
+
ATOM 494 CA ILE A 60 -6.161 47.922 0.085 1.00 0.00 C
|
| 496 |
+
ATOM 495 C ILE A 60 -5.411 49.134 -0.466 1.00 0.00 C
|
| 497 |
+
ATOM 496 CB ILE A 60 -7.141 47.372 -0.976 1.00 0.00 C
|
| 498 |
+
ATOM 497 O ILE A 60 -4.223 49.045 -0.783 1.00 0.00 O
|
| 499 |
+
ATOM 498 CG1 ILE A 60 -7.731 46.035 -0.514 1.00 0.00 C
|
| 500 |
+
ATOM 499 CG2 ILE A 60 -6.443 47.224 -2.330 1.00 0.00 C
|
| 501 |
+
ATOM 500 CD1 ILE A 60 -8.904 45.552 -1.355 1.00 0.00 C
|
| 502 |
+
ATOM 501 N ASP A 61 -6.067 50.261 -0.524 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 61 -5.509 51.479 -1.103 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 61 -4.356 52.011 -0.255 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 61 -6.592 52.550 -1.248 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 61 -3.437 52.646 -0.776 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 61 -7.616 52.216 -2.319 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 61 -7.344 51.343 -3.172 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 61 -8.703 52.833 -2.311 1.00 0.00 O
|
| 510 |
+
ATOM 509 N LEU A 62 -4.431 51.694 1.042 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA LEU A 62 -3.406 52.179 1.961 1.00 0.00 C
|
| 512 |
+
ATOM 511 C LEU A 62 -2.276 51.164 2.097 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB LEU A 62 -4.013 52.473 3.335 1.00 0.00 C
|
| 514 |
+
ATOM 513 O LEU A 62 -1.397 51.320 2.947 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG LEU A 62 -4.956 53.675 3.416 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD1 LEU A 62 -5.640 53.720 4.778 1.00 0.00 C
|
| 517 |
+
ATOM 516 CD2 LEU A 62 -4.197 54.970 3.148 1.00 0.00 C
|
| 518 |
+
ATOM 517 N HIS A 63 -2.350 50.099 1.332 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA HIS A 63 -1.292 49.097 1.274 1.00 0.00 C
|
| 520 |
+
ATOM 519 C HIS A 63 -1.158 48.362 2.602 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB HIS A 63 0.041 49.748 0.896 1.00 0.00 C
|
| 522 |
+
ATOM 521 O HIS A 63 -0.045 48.047 3.033 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG HIS A 63 -0.004 50.502 -0.395 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 HIS A 63 -1.039 50.801 -1.214 1.00 0.00 C
|
| 525 |
+
ATOM 524 ND1 HIS A 63 1.121 51.044 -0.978 1.00 0.00 N
|
| 526 |
+
ATOM 525 CE1 HIS A 63 0.777 51.646 -2.105 1.00 0.00 C
|
| 527 |
+
ATOM 526 NE2 HIS A 63 -0.528 51.513 -2.271 1.00 0.00 N
|
| 528 |
+
ATOM 527 N LYS A 64 -2.303 48.130 3.208 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA LYS A 64 -2.276 47.476 4.513 1.00 0.00 C
|
| 530 |
+
ATOM 529 C LYS A 64 -2.243 45.958 4.366 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB LYS A 64 -3.488 47.895 5.349 1.00 0.00 C
|
| 532 |
+
ATOM 531 O LYS A 64 -1.894 45.245 5.309 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG LYS A 64 -3.497 49.367 5.731 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD LYS A 64 -2.366 49.701 6.695 1.00 0.00 C
|
| 535 |
+
ATOM 534 CE LYS A 64 -2.415 51.159 7.132 1.00 0.00 C
|
| 536 |
+
ATOM 535 NZ LYS A 64 -1.281 51.503 8.042 1.00 0.00 N
|
| 537 |
+
ATOM 536 N TYR A 65 -2.607 45.441 3.268 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA TYR A 65 -2.557 44.002 3.033 1.00 0.00 C
|
| 539 |
+
ATOM 538 C TYR A 65 -1.328 43.625 2.214 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB TYR A 65 -3.825 43.530 2.318 1.00 0.00 C
|
| 541 |
+
ATOM 540 O TYR A 65 -1.142 44.119 1.100 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG TYR A 65 -5.095 43.816 3.082 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD1 TYR A 65 -5.238 43.417 4.409 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD2 TYR A 65 -6.155 44.485 2.479 1.00 0.00 C
|
| 545 |
+
ATOM 544 CE1 TYR A 65 -6.407 43.677 5.117 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE2 TYR A 65 -7.329 44.751 3.177 1.00 0.00 C
|
| 547 |
+
ATOM 546 OH TYR A 65 -8.604 44.603 5.190 1.00 0.00 O
|
| 548 |
+
ATOM 547 CZ TYR A 65 -7.445 44.343 4.494 1.00 0.00 C
|
| 549 |
+
ATOM 548 N LEU A 66 -0.534 42.696 2.777 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA LEU A 66 0.650 42.215 2.076 1.00 0.00 C
|
| 551 |
+
ATOM 550 C LEU A 66 0.462 40.770 1.620 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB LEU A 66 1.886 42.323 2.973 1.00 0.00 C
|
| 553 |
+
ATOM 552 O LEU A 66 1.241 40.265 0.810 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG LEU A 66 2.261 43.728 3.444 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 LEU A 66 3.520 43.681 4.303 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 LEU A 66 2.455 44.658 2.251 1.00 0.00 C
|
| 557 |
+
ATOM 556 N THR A 67 -0.505 40.087 2.070 1.00 0.00 N
|
| 558 |
+
ATOM 557 CA THR A 67 -0.865 38.727 1.686 1.00 0.00 C
|
| 559 |
+
ATOM 558 C THR A 67 -2.381 38.571 1.606 1.00 0.00 C
|
| 560 |
+
ATOM 559 CB THR A 67 -0.293 37.695 2.675 1.00 0.00 C
|
| 561 |
+
ATOM 560 O THR A 67 -3.123 39.352 2.205 1.00 0.00 O
|
| 562 |
+
ATOM 561 CG2 THR A 67 1.210 37.883 2.856 1.00 0.00 C
|
| 563 |
+
ATOM 562 OG1 THR A 67 -0.938 37.850 3.945 1.00 0.00 O
|
| 564 |
+
ATOM 563 N VAL A 68 -2.764 37.586 0.882 1.00 0.00 N
|
| 565 |
+
ATOM 564 CA VAL A 68 -4.187 37.274 0.797 1.00 0.00 C
|
| 566 |
+
ATOM 565 C VAL A 68 -4.702 36.833 2.165 1.00 0.00 C
|
| 567 |
+
ATOM 566 CB VAL A 68 -4.465 36.177 -0.256 1.00 0.00 C
|
| 568 |
+
ATOM 567 O VAL A 68 -5.846 37.119 2.526 1.00 0.00 O
|
| 569 |
+
ATOM 568 CG1 VAL A 68 -5.907 35.681 -0.150 1.00 0.00 C
|
| 570 |
+
ATOM 569 CG2 VAL A 68 -4.178 36.700 -1.662 1.00 0.00 C
|
| 571 |
+
ATOM 570 N LYS A 69 -3.895 36.222 2.892 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA LYS A 69 -4.266 35.791 4.238 1.00 0.00 C
|
| 573 |
+
ATOM 572 C LYS A 69 -4.654 36.983 5.108 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB LYS A 69 -3.119 35.017 4.889 1.00 0.00 C
|
| 575 |
+
ATOM 574 O LYS A 69 -5.636 36.923 5.851 1.00 0.00 O
|
| 576 |
+
ATOM 575 CG LYS A 69 -3.470 34.414 6.241 1.00 0.00 C
|
| 577 |
+
ATOM 576 CD LYS A 69 -2.298 33.636 6.827 1.00 0.00 C
|
| 578 |
+
ATOM 577 CE LYS A 69 -2.631 33.076 8.203 1.00 0.00 C
|
| 579 |
+
ATOM 578 NZ LYS A 69 -1.477 32.329 8.790 1.00 0.00 N
|
| 580 |
+
ATOM 579 N ASP A 70 -3.895 38.106 5.064 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA ASP A 70 -4.244 39.320 5.796 1.00 0.00 C
|
| 582 |
+
ATOM 581 C ASP A 70 -5.605 39.853 5.356 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB ASP A 70 -3.170 40.392 5.598 1.00 0.00 C
|
| 584 |
+
ATOM 583 O ASP A 70 -6.412 40.271 6.189 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG ASP A 70 -1.823 39.995 6.176 1.00 0.00 C
|
| 586 |
+
ATOM 585 OD1 ASP A 70 -1.785 39.252 7.182 1.00 0.00 O
|
| 587 |
+
ATOM 586 OD2 ASP A 70 -0.790 40.430 5.623 1.00 0.00 O
|
| 588 |
+
ATOM 587 N TYR A 71 -5.827 39.845 4.123 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA TYR A 71 -7.089 40.288 3.542 1.00 0.00 C
|
| 590 |
+
ATOM 589 C TYR A 71 -8.250 39.442 4.052 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB TYR A 71 -7.029 40.225 2.013 1.00 0.00 C
|
| 592 |
+
ATOM 591 O TYR A 71 -9.270 39.977 4.491 1.00 0.00 O
|
| 593 |
+
ATOM 592 CG TYR A 71 -8.378 40.339 1.348 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 TYR A 71 -8.965 41.583 1.127 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD2 TYR A 71 -9.070 39.203 0.939 1.00 0.00 C
|
| 596 |
+
ATOM 595 CE1 TYR A 71 -10.210 41.692 0.514 1.00 0.00 C
|
| 597 |
+
ATOM 596 CE2 TYR A 71 -10.315 39.301 0.326 1.00 0.00 C
|
| 598 |
+
ATOM 597 OH TYR A 71 -12.108 40.650 -0.487 1.00 0.00 O
|
| 599 |
+
ATOM 598 CZ TYR A 71 -10.876 40.547 0.119 1.00 0.00 C
|
| 600 |
+
ATOM 599 N LEU A 72 -8.066 38.118 4.062 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA LEU A 72 -9.145 37.215 4.447 1.00 0.00 C
|
| 602 |
+
ATOM 601 C LEU A 72 -9.443 37.329 5.938 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB LEU A 72 -8.786 35.769 4.095 1.00 0.00 C
|
| 604 |
+
ATOM 603 O LEU A 72 -10.553 37.023 6.379 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG LEU A 72 -8.937 35.371 2.625 1.00 0.00 C
|
| 606 |
+
ATOM 605 CD1 LEU A 72 -8.385 33.969 2.397 1.00 0.00 C
|
| 607 |
+
ATOM 606 CD2 LEU A 72 -10.398 35.454 2.196 1.00 0.00 C
|
| 608 |
+
ATOM 607 N ARG A 73 -8.517 37.775 6.752 1.00 0.00 N
|
| 609 |
+
ATOM 608 CA ARG A 73 -8.782 38.048 8.161 1.00 0.00 C
|
| 610 |
+
ATOM 609 C ARG A 73 -9.852 39.124 8.318 1.00 0.00 C
|
| 611 |
+
ATOM 610 CB ARG A 73 -7.500 38.476 8.877 1.00 0.00 C
|
| 612 |
+
ATOM 611 O ARG A 73 -10.728 39.015 9.177 1.00 0.00 O
|
| 613 |
+
ATOM 612 CG ARG A 73 -6.568 37.322 9.213 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD ARG A 73 -5.299 37.804 9.902 1.00 0.00 C
|
| 615 |
+
ATOM 614 NE ARG A 73 -4.357 36.710 10.124 1.00 0.00 N
|
| 616 |
+
ATOM 615 NH1 ARG A 73 -2.479 38.056 10.130 1.00 0.00 N
|
| 617 |
+
ATOM 616 NH2 ARG A 73 -2.274 35.792 10.427 1.00 0.00 N
|
| 618 |
+
ATOM 617 CZ ARG A 73 -3.039 36.855 10.227 1.00 0.00 C
|
| 619 |
+
ATOM 618 N ASP A 74 -9.773 40.160 7.455 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA ASP A 74 -10.758 41.233 7.544 1.00 0.00 C
|
| 621 |
+
ATOM 620 C ASP A 74 -12.108 40.787 6.987 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB ASP A 74 -10.267 42.476 6.800 1.00 0.00 C
|
| 623 |
+
ATOM 622 O ASP A 74 -13.158 41.209 7.478 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG ASP A 74 -9.281 43.301 7.608 1.00 0.00 C
|
| 625 |
+
ATOM 624 OD1 ASP A 74 -9.095 43.021 8.812 1.00 0.00 O
|
| 626 |
+
ATOM 625 OD2 ASP A 74 -8.687 44.242 7.037 1.00 0.00 O
|
| 627 |
+
ATOM 626 N ILE A 75 -12.087 39.896 5.970 1.00 0.00 N
|
| 628 |
+
ATOM 627 CA ILE A 75 -13.337 39.320 5.484 1.00 0.00 C
|
| 629 |
+
ATOM 628 C ILE A 75 -13.976 38.473 6.582 1.00 0.00 C
|
| 630 |
+
ATOM 629 CB ILE A 75 -13.111 38.471 4.214 1.00 0.00 C
|
| 631 |
+
ATOM 630 O ILE A 75 -15.182 38.562 6.820 1.00 0.00 O
|
| 632 |
+
ATOM 631 CG1 ILE A 75 -12.597 39.350 3.068 1.00 0.00 C
|
| 633 |
+
ATOM 632 CG2 ILE A 75 -14.400 37.747 3.812 1.00 0.00 C
|
| 634 |
+
ATOM 633 CD1 ILE A 75 -13.550 40.468 2.668 1.00 0.00 C
|
| 635 |
+
ATOM 634 N ASP A 76 -13.173 37.736 7.297 1.00 0.00 N
|
| 636 |
+
ATOM 635 CA ASP A 76 -13.665 36.931 8.411 1.00 0.00 C
|
| 637 |
+
ATOM 636 C ASP A 76 -14.205 37.816 9.532 1.00 0.00 C
|
| 638 |
+
ATOM 637 CB ASP A 76 -12.559 36.019 8.945 1.00 0.00 C
|
| 639 |
+
ATOM 638 O ASP A 76 -15.178 37.460 10.199 1.00 0.00 O
|
| 640 |
+
ATOM 639 CG ASP A 76 -12.225 34.877 8.002 1.00 0.00 C
|
| 641 |
+
ATOM 640 OD1 ASP A 76 -13.030 34.582 7.092 1.00 0.00 O
|
| 642 |
+
ATOM 641 OD2 ASP A 76 -11.150 34.262 8.174 1.00 0.00 O
|
| 643 |
+
ATOM 642 N LEU A 77 -13.560 38.924 9.718 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LEU A 77 -14.001 39.850 10.755 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LEU A 77 -15.387 40.401 10.437 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LEU A 77 -13.004 41.002 10.905 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LEU A 77 -16.224 40.543 11.332 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LEU A 77 -13.286 42.001 12.027 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD1 LEU A 77 -13.406 41.278 13.365 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD2 LEU A 77 -12.195 43.064 12.086 1.00 0.00 C
|
| 651 |
+
ATOM 650 N ILE A 78 -15.681 40.687 9.140 1.00 0.00 N
|
| 652 |
+
ATOM 651 CA ILE A 78 -17.021 41.110 8.748 1.00 0.00 C
|
| 653 |
+
ATOM 652 C ILE A 78 -18.034 40.033 9.130 1.00 0.00 C
|
| 654 |
+
ATOM 653 CB ILE A 78 -17.100 41.406 7.234 1.00 0.00 C
|
| 655 |
+
ATOM 654 O ILE A 78 -19.053 40.326 9.761 1.00 0.00 O
|
| 656 |
+
ATOM 655 CG1 ILE A 78 -16.198 42.593 6.873 1.00 0.00 C
|
| 657 |
+
ATOM 656 CG2 ILE A 78 -18.548 41.669 6.809 1.00 0.00 C
|
| 658 |
+
ATOM 657 CD1 ILE A 78 -16.070 42.840 5.377 1.00 0.00 C
|
| 659 |
+
ATOM 658 N CYS A 79 -17.697 38.808 8.814 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA CYS A 79 -18.587 37.684 9.081 1.00 0.00 C
|
| 661 |
+
ATOM 660 C CYS A 79 -18.767 37.474 10.579 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB CYS A 79 -18.045 36.407 8.439 1.00 0.00 C
|
| 663 |
+
ATOM 662 O CYS A 79 -19.895 37.382 11.067 1.00 0.00 O
|
| 664 |
+
ATOM 663 SG CYS A 79 -19.093 34.959 8.701 1.00 0.00 S
|
| 665 |
+
ATOM 664 N SER A 80 -17.652 37.476 11.322 1.00 0.00 N
|
| 666 |
+
ATOM 665 CA SER A 80 -17.731 37.221 12.757 1.00 0.00 C
|
| 667 |
+
ATOM 666 C SER A 80 -18.483 38.335 13.475 1.00 0.00 C
|
| 668 |
+
ATOM 667 CB SER A 80 -16.331 37.072 13.353 1.00 0.00 C
|
| 669 |
+
ATOM 668 O SER A 80 -19.235 38.077 14.418 1.00 0.00 O
|
| 670 |
+
ATOM 669 OG SER A 80 -15.586 38.267 13.191 1.00 0.00 O
|
| 671 |
+
ATOM 670 N ASN A 81 -18.331 39.607 13.079 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA ASN A 81 -19.086 40.717 13.648 1.00 0.00 C
|
| 673 |
+
ATOM 672 C ASN A 81 -20.586 40.551 13.420 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB ASN A 81 -18.605 42.048 13.066 1.00 0.00 C
|
| 675 |
+
ATOM 674 O ASN A 81 -21.386 40.775 14.330 1.00 0.00 O
|
| 676 |
+
ATOM 675 CG ASN A 81 -17.217 42.426 13.543 1.00 0.00 C
|
| 677 |
+
ATOM 676 ND2 ASN A 81 -16.591 43.373 12.855 1.00 0.00 N
|
| 678 |
+
ATOM 677 OD1 ASN A 81 -16.713 41.873 14.523 1.00 0.00 O
|
| 679 |
+
ATOM 678 N ALA A 82 -20.952 40.165 12.179 1.00 0.00 N
|
| 680 |
+
ATOM 679 CA ALA A 82 -22.363 39.964 11.860 1.00 0.00 C
|
| 681 |
+
ATOM 680 C ALA A 82 -22.964 38.849 12.712 1.00 0.00 C
|
| 682 |
+
ATOM 681 CB ALA A 82 -22.533 39.645 10.377 1.00 0.00 C
|
| 683 |
+
ATOM 682 O ALA A 82 -24.079 38.981 13.221 1.00 0.00 O
|
| 684 |
+
ATOM 683 N LEU A 83 -22.208 37.774 12.923 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA LEU A 83 -22.696 36.648 13.713 1.00 0.00 C
|
| 686 |
+
ATOM 685 C LEU A 83 -22.815 37.028 15.185 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB LEU A 83 -21.766 35.442 13.559 1.00 0.00 C
|
| 688 |
+
ATOM 687 O LEU A 83 -23.743 36.594 15.870 1.00 0.00 O
|
| 689 |
+
ATOM 688 CG LEU A 83 -21.694 34.816 12.166 1.00 0.00 C
|
| 690 |
+
ATOM 689 CD1 LEU A 83 -20.641 33.713 12.133 1.00 0.00 C
|
| 691 |
+
ATOM 690 CD2 LEU A 83 -23.058 34.271 11.752 1.00 0.00 C
|
| 692 |
+
ATOM 691 N GLU A 84 -21.910 37.795 15.656 1.00 0.00 N
|
| 693 |
+
ATOM 692 CA GLU A 84 -21.934 38.213 17.054 1.00 0.00 C
|
| 694 |
+
ATOM 693 C GLU A 84 -23.084 39.179 17.321 1.00 0.00 C
|
| 695 |
+
ATOM 694 CB GLU A 84 -20.602 38.860 17.445 1.00 0.00 C
|
| 696 |
+
ATOM 695 O GLU A 84 -23.775 39.064 18.336 1.00 0.00 O
|
| 697 |
+
ATOM 696 CG GLU A 84 -20.525 39.273 18.907 1.00 0.00 C
|
| 698 |
+
ATOM 697 CD GLU A 84 -19.145 39.760 19.321 1.00 0.00 C
|
| 699 |
+
ATOM 698 OE1 GLU A 84 -18.215 39.729 18.484 1.00 0.00 O
|
| 700 |
+
ATOM 699 OE2 GLU A 84 -18.993 40.175 20.491 1.00 0.00 O
|
| 701 |
+
ATOM 700 N TYR A 85 -23.341 40.148 16.461 1.00 0.00 N
|
| 702 |
+
ATOM 701 CA TYR A 85 -24.332 41.197 16.678 1.00 0.00 C
|
| 703 |
+
ATOM 702 C TYR A 85 -25.737 40.690 16.377 1.00 0.00 C
|
| 704 |
+
ATOM 703 CB TYR A 85 -24.021 42.420 15.811 1.00 0.00 C
|
| 705 |
+
ATOM 704 O TYR A 85 -26.715 41.178 16.948 1.00 0.00 O
|
| 706 |
+
ATOM 705 CG TYR A 85 -24.845 43.637 16.158 1.00 0.00 C
|
| 707 |
+
ATOM 706 CD1 TYR A 85 -24.593 44.365 17.318 1.00 0.00 C
|
| 708 |
+
ATOM 707 CD2 TYR A 85 -25.877 44.058 15.327 1.00 0.00 C
|
| 709 |
+
ATOM 708 CE1 TYR A 85 -25.351 45.484 17.643 1.00 0.00 C
|
| 710 |
+
ATOM 709 CE2 TYR A 85 -26.642 45.176 15.641 1.00 0.00 C
|
| 711 |
+
ATOM 710 OH TYR A 85 -27.126 46.990 17.116 1.00 0.00 O
|
| 712 |
+
ATOM 711 CZ TYR A 85 -26.372 45.882 16.799 1.00 0.00 C
|
| 713 |
+
ATOM 712 N ASN A 86 -25.893 39.852 15.400 1.00 0.00 N
|
| 714 |
+
ATOM 713 CA ASN A 86 -27.175 39.281 15.001 1.00 0.00 C
|
| 715 |
+
ATOM 714 C ASN A 86 -27.306 37.828 15.452 1.00 0.00 C
|
| 716 |
+
ATOM 715 CB ASN A 86 -27.361 39.385 13.486 1.00 0.00 C
|
| 717 |
+
ATOM 716 O ASN A 86 -27.229 36.910 14.634 1.00 0.00 O
|
| 718 |
+
ATOM 717 CG ASN A 86 -27.270 40.812 12.983 1.00 0.00 C
|
| 719 |
+
ATOM 718 ND2 ASN A 86 -26.112 41.178 12.446 1.00 0.00 N
|
| 720 |
+
ATOM 719 OD1 ASN A 86 -28.231 41.579 13.079 1.00 0.00 O
|
| 721 |
+
ATOM 720 N PRO A 87 -27.588 37.692 16.724 1.00 0.00 N
|
| 722 |
+
ATOM 721 CA PRO A 87 -27.821 36.315 17.167 1.00 0.00 C
|
| 723 |
+
ATOM 722 C PRO A 87 -29.084 35.708 16.563 1.00 0.00 C
|
| 724 |
+
ATOM 723 CB PRO A 87 -27.952 36.452 18.686 1.00 0.00 C
|
| 725 |
+
ATOM 724 O PRO A 87 -29.991 36.438 16.156 1.00 0.00 O
|
| 726 |
+
ATOM 725 CG PRO A 87 -28.482 37.832 18.901 1.00 0.00 C
|
| 727 |
+
ATOM 726 CD PRO A 87 -27.961 38.720 17.807 1.00 0.00 C
|
| 728 |
+
ATOM 727 N ASP A 88 -29.146 34.379 16.202 1.00 0.00 N
|
| 729 |
+
ATOM 728 CA ASP A 88 -30.222 33.655 15.532 1.00 0.00 C
|
| 730 |
+
ATOM 729 C ASP A 88 -31.515 33.719 16.341 1.00 0.00 C
|
| 731 |
+
ATOM 730 CB ASP A 88 -29.822 32.198 15.293 1.00 0.00 C
|
| 732 |
+
ATOM 731 O ASP A 88 -31.929 32.723 16.939 1.00 0.00 O
|
| 733 |
+
ATOM 732 CG ASP A 88 -30.735 31.485 14.311 1.00 0.00 C
|
| 734 |
+
ATOM 733 OD1 ASP A 88 -31.689 32.112 13.801 1.00 0.00 O
|
| 735 |
+
ATOM 734 OD2 ASP A 88 -30.502 30.286 14.048 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ARG A 89 -32.106 34.989 16.515 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ARG A 89 -33.276 35.187 17.364 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ARG A 89 -34.532 35.399 16.525 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ARG A 89 -33.066 36.377 18.303 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ARG A 89 -35.633 35.032 16.941 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG ARG A 89 -31.993 36.149 19.355 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD ARG A 89 -31.773 37.386 20.214 1.00 0.00 C
|
| 743 |
+
ATOM 742 NE ARG A 89 -30.730 37.171 21.212 1.00 0.00 N
|
| 744 |
+
ATOM 743 NH1 ARG A 89 -30.748 39.343 22.000 1.00 0.00 N
|
| 745 |
+
ATOM 744 NH2 ARG A 89 -29.315 37.802 22.908 1.00 0.00 N
|
| 746 |
+
ATOM 745 CZ ARG A 89 -30.267 38.106 22.037 1.00 0.00 C
|
| 747 |
+
ATOM 746 N ASP A 90 -34.404 35.989 15.390 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA ASP A 90 -35.546 36.223 14.514 1.00 0.00 C
|
| 749 |
+
ATOM 748 C ASP A 90 -35.146 36.098 13.045 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB ASP A 90 -36.151 37.604 14.778 1.00 0.00 C
|
| 751 |
+
ATOM 750 O ASP A 90 -33.964 35.949 12.728 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG ASP A 90 -35.198 38.740 14.453 1.00 0.00 C
|
| 753 |
+
ATOM 752 OD1 ASP A 90 -34.561 38.714 13.378 1.00 0.00 O
|
| 754 |
+
ATOM 753 OD2 ASP A 90 -35.080 39.669 15.282 1.00 0.00 O
|
| 755 |
+
ATOM 754 N PRO A 91 -36.135 36.141 12.152 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PRO A 91 -35.845 35.910 10.736 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PRO A 91 -34.901 36.956 10.147 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PRO A 91 -37.225 35.987 10.076 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PRO A 91 -34.089 36.639 9.275 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PRO A 91 -38.178 35.529 11.133 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD PRO A 91 -37.678 36.005 12.465 1.00 0.00 C
|
| 762 |
+
ATOM 761 N GLY A 92 -34.949 38.161 10.541 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA GLY A 92 -34.030 39.181 10.059 1.00 0.00 C
|
| 764 |
+
ATOM 763 C GLY A 92 -32.592 38.931 10.473 1.00 0.00 C
|
| 765 |
+
ATOM 764 O GLY A 92 -31.669 39.122 9.679 1.00 0.00 O
|
| 766 |
+
ATOM 765 N ASP A 93 -32.407 38.616 11.720 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ASP A 93 -31.085 38.232 12.205 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ASP A 93 -30.524 37.060 11.402 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ASP A 93 -31.143 37.871 13.691 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ASP A 93 -29.354 37.070 11.016 1.00 0.00 O
|
| 771 |
+
ATOM 770 CG ASP A 93 -31.337 39.081 14.588 1.00 0.00 C
|
| 772 |
+
ATOM 771 OD1 ASP A 93 -31.158 40.225 14.116 1.00 0.00 O
|
| 773 |
+
ATOM 772 OD2 ASP A 93 -31.669 38.889 15.778 1.00 0.00 O
|
| 774 |
+
ATOM 773 N ARG A 94 -31.426 36.110 11.154 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA ARG A 94 -31.004 34.908 10.442 1.00 0.00 C
|
| 776 |
+
ATOM 775 C ARG A 94 -30.553 35.242 9.023 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB ARG A 94 -32.136 33.881 10.403 1.00 0.00 C
|
| 778 |
+
ATOM 777 O ARG A 94 -29.574 34.680 8.529 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG ARG A 94 -31.707 32.510 9.905 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD ARG A 94 -32.845 31.500 9.981 1.00 0.00 C
|
| 781 |
+
ATOM 780 NE ARG A 94 -33.181 31.168 11.362 1.00 0.00 N
|
| 782 |
+
ATOM 781 NH1 ARG A 94 -35.300 30.388 10.878 1.00 0.00 N
|
| 783 |
+
ATOM 782 NH2 ARG A 94 -34.539 30.385 13.041 1.00 0.00 N
|
| 784 |
+
ATOM 783 CZ ARG A 94 -34.339 30.648 11.757 1.00 0.00 C
|
| 785 |
+
ATOM 784 N LEU A 95 -31.254 36.099 8.463 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA LEU A 95 -30.925 36.517 7.103 1.00 0.00 C
|
| 787 |
+
ATOM 786 C LEU A 95 -29.554 37.184 7.055 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB LEU A 95 -31.991 37.475 6.565 1.00 0.00 C
|
| 789 |
+
ATOM 788 O LEU A 95 -28.740 36.875 6.183 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG LEU A 95 -31.777 37.996 5.143 1.00 0.00 C
|
| 791 |
+
ATOM 790 CD1 LEU A 95 -31.733 36.837 4.154 1.00 0.00 C
|
| 792 |
+
ATOM 791 CD2 LEU A 95 -32.874 38.987 4.766 1.00 0.00 C
|
| 793 |
+
ATOM 792 N ILE A 96 -29.243 38.075 8.010 1.00 0.00 N
|
| 794 |
+
ATOM 793 CA ILE A 96 -27.957 38.763 8.028 1.00 0.00 C
|
| 795 |
+
ATOM 794 C ILE A 96 -26.838 37.758 8.288 1.00 0.00 C
|
| 796 |
+
ATOM 795 CB ILE A 96 -27.931 39.884 9.092 1.00 0.00 C
|
| 797 |
+
ATOM 796 O ILE A 96 -25.771 37.835 7.674 1.00 0.00 O
|
| 798 |
+
ATOM 797 CG1 ILE A 96 -28.888 41.015 8.699 1.00 0.00 C
|
| 799 |
+
ATOM 798 CG2 ILE A 96 -26.507 40.413 9.283 1.00 0.00 C
|
| 800 |
+
ATOM 799 CD1 ILE A 96 -28.497 41.741 7.420 1.00 0.00 C
|
| 801 |
+
ATOM 800 N ARG A 97 -27.033 36.776 9.163 1.00 0.00 N
|
| 802 |
+
ATOM 801 CA ARG A 97 -26.051 35.729 9.421 1.00 0.00 C
|
| 803 |
+
ATOM 802 C ARG A 97 -25.762 34.926 8.158 1.00 0.00 C
|
| 804 |
+
ATOM 803 CB ARG A 97 -26.535 34.799 10.535 1.00 0.00 C
|
| 805 |
+
ATOM 804 O ARG A 97 -24.601 34.708 7.806 1.00 0.00 O
|
| 806 |
+
ATOM 805 CG ARG A 97 -26.627 35.466 11.899 1.00 0.00 C
|
| 807 |
+
ATOM 806 CD ARG A 97 -27.250 34.543 12.936 1.00 0.00 C
|
| 808 |
+
ATOM 807 NE ARG A 97 -26.408 33.380 13.199 1.00 0.00 N
|
| 809 |
+
ATOM 808 NH1 ARG A 97 -24.960 34.490 14.615 1.00 0.00 N
|
| 810 |
+
ATOM 809 NH2 ARG A 97 -24.643 32.266 14.158 1.00 0.00 N
|
| 811 |
+
ATOM 810 CZ ARG A 97 -25.339 33.382 13.990 1.00 0.00 C
|
| 812 |
+
ATOM 811 N HIS A 98 -26.833 34.557 7.505 1.00 0.00 N
|
| 813 |
+
ATOM 812 CA HIS A 98 -26.670 33.792 6.273 1.00 0.00 C
|
| 814 |
+
ATOM 813 C HIS A 98 -25.892 34.587 5.230 1.00 0.00 C
|
| 815 |
+
ATOM 814 CB HIS A 98 -28.033 33.382 5.713 1.00 0.00 C
|
| 816 |
+
ATOM 815 O HIS A 98 -24.997 34.050 4.573 1.00 0.00 O
|
| 817 |
+
ATOM 816 CG HIS A 98 -27.946 32.515 4.497 1.00 0.00 C
|
| 818 |
+
ATOM 817 CD2 HIS A 98 -27.918 31.168 4.366 1.00 0.00 C
|
| 819 |
+
ATOM 818 ND1 HIS A 98 -27.871 33.028 3.221 1.00 0.00 N
|
| 820 |
+
ATOM 819 CE1 HIS A 98 -27.803 32.031 2.355 1.00 0.00 C
|
| 821 |
+
ATOM 820 NE2 HIS A 98 -27.829 30.891 3.025 1.00 0.00 N
|
| 822 |
+
ATOM 821 N ARG A 99 -26.170 35.825 5.057 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA ARG A 99 -25.495 36.666 4.075 1.00 0.00 C
|
| 824 |
+
ATOM 823 C ARG A 99 -24.030 36.873 4.446 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB ARG A 99 -26.199 38.017 3.948 1.00 0.00 C
|
| 826 |
+
ATOM 825 O ARG A 99 -23.166 36.941 3.569 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG ARG A 99 -27.511 37.959 3.180 1.00 0.00 C
|
| 828 |
+
ATOM 827 CD ARG A 99 -28.224 39.304 3.179 1.00 0.00 C
|
| 829 |
+
ATOM 828 NE ARG A 99 -29.400 39.289 2.315 1.00 0.00 N
|
| 830 |
+
ATOM 829 NH1 ARG A 99 -30.124 41.400 2.915 1.00 0.00 N
|
| 831 |
+
ATOM 830 NH2 ARG A 99 -31.313 40.167 1.392 1.00 0.00 N
|
| 832 |
+
ATOM 831 CZ ARG A 99 -30.276 40.286 2.209 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 100 -23.760 37.010 5.755 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 100 -22.380 37.176 6.201 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 100 -21.549 35.937 5.885 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 100 -22.336 37.475 7.698 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 100 -20.425 36.046 5.388 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 101 -22.099 34.765 6.129 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 101 -21.408 33.521 5.808 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 101 -21.232 33.367 4.302 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 101 -22.174 32.322 6.366 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 101 -20.184 32.917 3.837 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 101 -22.138 32.209 8.168 1.00 0.00 S
|
| 844 |
+
ATOM 843 N ALA A 102 -22.253 33.759 3.521 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ALA A 102 -22.173 33.701 2.063 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ALA A 102 -21.101 34.647 1.533 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ALA A 102 -23.529 34.036 1.443 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ALA A 102 -20.401 34.325 0.570 1.00 0.00 O
|
| 849 |
+
ATOM 848 N LEU A 103 -21.022 35.843 2.145 1.00 0.00 N
|
| 850 |
+
ATOM 849 CA LEU A 103 -19.970 36.783 1.773 1.00 0.00 C
|
| 851 |
+
ATOM 850 C LEU A 103 -18.592 36.152 1.942 1.00 0.00 C
|
| 852 |
+
ATOM 851 CB LEU A 103 -20.068 38.057 2.616 1.00 0.00 C
|
| 853 |
+
ATOM 852 O LEU A 103 -17.782 36.162 1.013 1.00 0.00 O
|
| 854 |
+
ATOM 853 CG LEU A 103 -18.930 39.066 2.454 1.00 0.00 C
|
| 855 |
+
ATOM 854 CD1 LEU A 103 -18.982 39.707 1.071 1.00 0.00 C
|
| 856 |
+
ATOM 855 CD2 LEU A 103 -18.998 40.129 3.545 1.00 0.00 C
|
| 857 |
+
ATOM 856 N ARG A 104 -18.349 35.623 3.077 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ARG A 104 -17.076 34.973 3.373 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ARG A 104 -16.807 33.829 2.401 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ARG A 104 -17.062 34.452 4.811 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ARG A 104 -15.728 33.753 1.808 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ARG A 104 -15.779 33.730 5.192 1.00 0.00 C
|
| 863 |
+
ATOM 862 CD ARG A 104 -15.976 32.829 6.403 1.00 0.00 C
|
| 864 |
+
ATOM 863 NE ARG A 104 -16.851 31.700 6.100 1.00 0.00 N
|
| 865 |
+
ATOM 864 NH1 ARG A 104 -17.110 31.041 8.299 1.00 0.00 N
|
| 866 |
+
ATOM 865 NH2 ARG A 104 -18.153 29.881 6.619 1.00 0.00 N
|
| 867 |
+
ATOM 866 CZ ARG A 104 -17.369 30.876 7.007 1.00 0.00 C
|
| 868 |
+
ATOM 867 N ASP A 105 -17.786 32.953 2.234 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA ASP A 105 -17.619 31.791 1.366 1.00 0.00 C
|
| 870 |
+
ATOM 869 C ASP A 105 -17.338 32.217 -0.073 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB ASP A 105 -18.860 30.898 1.417 1.00 0.00 C
|
| 872 |
+
ATOM 871 O ASP A 105 -16.503 31.614 -0.752 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG ASP A 105 -19.044 30.214 2.760 1.00 0.00 C
|
| 874 |
+
ATOM 873 OD1 ASP A 105 -18.104 30.227 3.585 1.00 0.00 O
|
| 875 |
+
ATOM 874 OD2 ASP A 105 -20.137 29.655 2.995 1.00 0.00 O
|
| 876 |
+
ATOM 875 N THR A 106 -18.022 33.258 -0.518 1.00 0.00 N
|
| 877 |
+
ATOM 876 CA THR A 106 -17.826 33.762 -1.872 1.00 0.00 C
|
| 878 |
+
ATOM 877 C THR A 106 -16.413 34.317 -2.044 1.00 0.00 C
|
| 879 |
+
ATOM 878 CB THR A 106 -18.853 34.854 -2.218 1.00 0.00 C
|
| 880 |
+
ATOM 879 O THR A 106 -15.749 34.039 -3.044 1.00 0.00 O
|
| 881 |
+
ATOM 880 CG2 THR A 106 -18.624 35.402 -3.622 1.00 0.00 C
|
| 882 |
+
ATOM 881 OG1 THR A 106 -20.173 34.301 -2.142 1.00 0.00 O
|
| 883 |
+
ATOM 882 N ALA A 107 -15.960 35.085 -1.087 1.00 0.00 N
|
| 884 |
+
ATOM 883 CA ALA A 107 -14.598 35.607 -1.152 1.00 0.00 C
|
| 885 |
+
ATOM 884 C ALA A 107 -13.580 34.473 -1.238 1.00 0.00 C
|
| 886 |
+
ATOM 885 CB ALA A 107 -14.306 36.487 0.061 1.00 0.00 C
|
| 887 |
+
ATOM 886 O ALA A 107 -12.689 34.493 -2.090 1.00 0.00 O
|
| 888 |
+
ATOM 887 N TYR A 108 -13.707 33.482 -0.403 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA TYR A 108 -12.792 32.346 -0.389 1.00 0.00 C
|
| 890 |
+
ATOM 889 C TYR A 108 -12.841 31.591 -1.712 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB TYR A 108 -13.130 31.397 0.765 1.00 0.00 C
|
| 892 |
+
ATOM 891 O TYR A 108 -11.805 31.176 -2.237 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG TYR A 108 -12.452 31.758 2.065 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD1 TYR A 108 -11.262 31.142 2.447 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD2 TYR A 108 -13.000 32.713 2.914 1.00 0.00 C
|
| 896 |
+
ATOM 895 CE1 TYR A 108 -10.635 31.470 3.645 1.00 0.00 C
|
| 897 |
+
ATOM 896 CE2 TYR A 108 -12.382 33.049 4.113 1.00 0.00 C
|
| 898 |
+
ATOM 897 OH TYR A 108 -10.585 32.751 5.656 1.00 0.00 O
|
| 899 |
+
ATOM 898 CZ TYR A 108 -11.201 32.424 4.469 1.00 0.00 C
|
| 900 |
+
ATOM 899 N ALA A 109 -14.012 31.408 -2.237 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA ALA A 109 -14.176 30.685 -3.496 1.00 0.00 C
|
| 902 |
+
ATOM 901 C ALA A 109 -13.489 31.421 -4.643 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB ALA A 109 -15.656 30.485 -3.807 1.00 0.00 C
|
| 904 |
+
ATOM 903 O ALA A 109 -12.796 30.807 -5.457 1.00 0.00 O
|
| 905 |
+
ATOM 904 N ILE A 110 -13.702 32.715 -4.692 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA ILE A 110 -13.093 33.507 -5.755 1.00 0.00 C
|
| 907 |
+
ATOM 906 C ILE A 110 -11.572 33.422 -5.655 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB ILE A 110 -13.553 34.981 -5.696 1.00 0.00 C
|
| 909 |
+
ATOM 908 O ILE A 110 -10.888 33.205 -6.658 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG1 ILE A 110 -15.052 35.085 -6.001 1.00 0.00 C
|
| 911 |
+
ATOM 910 CG2 ILE A 110 -12.735 35.841 -6.663 1.00 0.00 C
|
| 912 |
+
ATOM 911 CD1 ILE A 110 -15.651 36.450 -5.696 1.00 0.00 C
|
| 913 |
+
ATOM 912 N ILE A 111 -11.071 33.577 -4.492 1.00 0.00 N
|
| 914 |
+
ATOM 913 CA ILE A 111 -9.627 33.579 -4.277 1.00 0.00 C
|
| 915 |
+
ATOM 914 C ILE A 111 -9.052 32.209 -4.624 1.00 0.00 C
|
| 916 |
+
ATOM 915 CB ILE A 111 -9.273 33.957 -2.821 1.00 0.00 C
|
| 917 |
+
ATOM 916 O ILE A 111 -8.041 32.112 -5.325 1.00 0.00 O
|
| 918 |
+
ATOM 917 CG1 ILE A 111 -9.487 35.457 -2.591 1.00 0.00 C
|
| 919 |
+
ATOM 918 CG2 ILE A 111 -7.832 33.553 -2.494 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD1 ILE A 111 -9.502 35.862 -1.124 1.00 0.00 C
|
| 921 |
+
ATOM 920 N LYS A 112 -9.680 31.179 -4.191 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA LYS A 112 -9.236 29.820 -4.483 1.00 0.00 C
|
| 923 |
+
ATOM 922 C LYS A 112 -9.210 29.560 -5.986 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB LYS A 112 -10.141 28.798 -3.791 1.00 0.00 C
|
| 925 |
+
ATOM 924 O LYS A 112 -8.284 28.927 -6.497 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG LYS A 112 -9.702 27.354 -3.978 1.00 0.00 C
|
| 927 |
+
ATOM 926 CD LYS A 112 -10.628 26.389 -3.250 1.00 0.00 C
|
| 928 |
+
ATOM 927 CE LYS A 112 -10.209 24.940 -3.464 1.00 0.00 C
|
| 929 |
+
ATOM 928 NZ LYS A 112 -11.111 23.991 -2.747 1.00 0.00 N
|
| 930 |
+
ATOM 929 N GLU A 113 -10.127 30.045 -6.700 1.00 0.00 N
|
| 931 |
+
ATOM 930 CA GLU A 113 -10.271 29.807 -8.133 1.00 0.00 C
|
| 932 |
+
ATOM 931 C GLU A 113 -9.273 30.640 -8.934 1.00 0.00 C
|
| 933 |
+
ATOM 932 CB GLU A 113 -11.699 30.115 -8.589 1.00 0.00 C
|
| 934 |
+
ATOM 933 O GLU A 113 -8.686 30.152 -9.902 1.00 0.00 O
|
| 935 |
+
ATOM 934 CG GLU A 113 -11.950 29.827 -10.062 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD GLU A 113 -13.382 30.105 -10.492 1.00 0.00 C
|
| 937 |
+
ATOM 936 OE1 GLU A 113 -14.236 30.379 -9.618 1.00 0.00 O
|
| 938 |
+
ATOM 937 OE2 GLU A 113 -13.652 30.048 -11.713 1.00 0.00 O
|
| 939 |
+
ATOM 938 N GLU A 114 -8.980 31.793 -8.443 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA GLU A 114 -8.322 32.739 -9.339 1.00 0.00 C
|
| 941 |
+
ATOM 940 C GLU A 114 -6.884 33.005 -8.902 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB GLU A 114 -9.104 34.055 -9.400 1.00 0.00 C
|
| 943 |
+
ATOM 942 O GLU A 114 -6.056 33.439 -9.706 1.00 0.00 O
|
| 944 |
+
ATOM 943 CG GLU A 114 -10.474 33.926 -10.051 1.00 0.00 C
|
| 945 |
+
ATOM 944 CD GLU A 114 -11.181 35.260 -10.230 1.00 0.00 C
|
| 946 |
+
ATOM 945 OE1 GLU A 114 -10.542 36.318 -10.030 1.00 0.00 O
|
| 947 |
+
ATOM 946 OE2 GLU A 114 -12.385 35.247 -10.570 1.00 0.00 O
|
| 948 |
+
ATOM 947 N LEU A 115 -6.583 32.782 -7.698 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA LEU A 115 -5.268 33.136 -7.176 1.00 0.00 C
|
| 950 |
+
ATOM 949 C LEU A 115 -4.243 32.056 -7.506 1.00 0.00 C
|
| 951 |
+
ATOM 950 CB LEU A 115 -5.332 33.350 -5.661 1.00 0.00 C
|
| 952 |
+
ATOM 951 O LEU A 115 -4.474 30.875 -7.239 1.00 0.00 O
|
| 953 |
+
ATOM 952 CG LEU A 115 -4.053 33.857 -4.993 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 LEU A 115 -3.782 35.303 -5.396 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 LEU A 115 -4.154 33.729 -3.477 1.00 0.00 C
|
| 956 |
+
ATOM 955 N ASP A 116 -3.141 32.524 -8.143 1.00 0.00 N
|
| 957 |
+
ATOM 956 CA ASP A 116 -1.995 31.652 -8.374 1.00 0.00 C
|
| 958 |
+
ATOM 957 C ASP A 116 -1.250 31.366 -7.072 1.00 0.00 C
|
| 959 |
+
ATOM 958 CB ASP A 116 -1.044 32.275 -9.399 1.00 0.00 C
|
| 960 |
+
ATOM 959 O ASP A 116 -0.789 32.291 -6.399 1.00 0.00 O
|
| 961 |
+
ATOM 960 CG ASP A 116 0.095 31.350 -9.791 1.00 0.00 C
|
| 962 |
+
ATOM 961 OD1 ASP A 116 0.500 30.499 -8.968 1.00 0.00 O
|
| 963 |
+
ATOM 962 OD2 ASP A 116 0.594 31.474 -10.930 1.00 0.00 O
|
| 964 |
+
ATOM 963 N GLU A 117 -1.138 30.055 -6.628 1.00 0.00 N
|
| 965 |
+
ATOM 964 CA GLU A 117 -0.495 29.667 -5.376 1.00 0.00 C
|
| 966 |
+
ATOM 965 C GLU A 117 0.946 30.163 -5.319 1.00 0.00 C
|
| 967 |
+
ATOM 966 CB GLU A 117 -0.536 28.147 -5.199 1.00 0.00 C
|
| 968 |
+
ATOM 967 O GLU A 117 1.430 30.564 -4.258 1.00 0.00 O
|
| 969 |
+
ATOM 968 CG GLU A 117 -1.920 27.602 -4.875 1.00 0.00 C
|
| 970 |
+
ATOM 969 CD GLU A 117 -1.944 26.093 -4.702 1.00 0.00 C
|
| 971 |
+
ATOM 970 OE1 GLU A 117 -0.883 25.446 -4.854 1.00 0.00 O
|
| 972 |
+
ATOM 971 OE2 GLU A 117 -3.035 25.550 -4.413 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ASP A 118 1.614 30.123 -6.448 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ASP A 118 2.987 30.617 -6.505 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ASP A 118 3.044 32.115 -6.213 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ASP A 118 3.605 30.324 -7.873 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ASP A 118 3.978 32.590 -5.564 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG ASP A 118 3.891 28.849 -8.092 1.00 0.00 C
|
| 979 |
+
ATOM 978 OD1 ASP A 118 4.004 28.096 -7.100 1.00 0.00 O
|
| 980 |
+
ATOM 979 OD2 ASP A 118 4.008 28.435 -9.266 1.00 0.00 O
|
| 981 |
+
ATOM 980 N PHE A 119 2.009 32.775 -6.667 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA PHE A 119 1.940 34.214 -6.441 1.00 0.00 C
|
| 983 |
+
ATOM 982 C PHE A 119 1.751 34.520 -4.960 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB PHE A 119 0.799 34.832 -7.254 1.00 0.00 C
|
| 985 |
+
ATOM 984 O PHE A 119 2.428 35.391 -4.410 1.00 0.00 O
|
| 986 |
+
ATOM 985 CG PHE A 119 0.623 36.310 -7.027 1.00 0.00 C
|
| 987 |
+
ATOM 986 CD1 PHE A 119 1.515 37.222 -7.578 1.00 0.00 C
|
| 988 |
+
ATOM 987 CD2 PHE A 119 -0.434 36.785 -6.263 1.00 0.00 C
|
| 989 |
+
ATOM 988 CE1 PHE A 119 1.355 38.590 -7.370 1.00 0.00 C
|
| 990 |
+
ATOM 989 CE2 PHE A 119 -0.601 38.151 -6.051 1.00 0.00 C
|
| 991 |
+
ATOM 990 CZ PHE A 119 0.296 39.052 -6.605 1.00 0.00 C
|
| 992 |
+
ATOM 991 N GLU A 120 0.908 33.828 -4.293 1.00 0.00 N
|
| 993 |
+
ATOM 992 CA GLU A 120 0.713 34.032 -2.862 1.00 0.00 C
|
| 994 |
+
ATOM 993 C GLU A 120 1.980 33.699 -2.079 1.00 0.00 C
|
| 995 |
+
ATOM 994 CB GLU A 120 -0.457 33.185 -2.352 1.00 0.00 C
|
| 996 |
+
ATOM 995 O GLU A 120 2.342 34.414 -1.142 1.00 0.00 O
|
| 997 |
+
ATOM 996 CG GLU A 120 -0.717 33.329 -0.860 1.00 0.00 C
|
| 998 |
+
ATOM 997 CD GLU A 120 -1.128 34.736 -0.456 1.00 0.00 C
|
| 999 |
+
ATOM 998 OE1 GLU A 120 -1.506 35.535 -1.341 1.00 0.00 O
|
| 1000 |
+
ATOM 999 OE2 GLU A 120 -1.070 35.041 0.756 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 N GLN A 121 2.571 32.656 -2.457 1.00 0.00 N
|
| 1002 |
+
ATOM 1001 CA GLN A 121 3.823 32.277 -1.810 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 C GLN A 121 4.877 33.369 -1.971 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CB GLN A 121 4.344 30.957 -2.379 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 O GLN A 121 5.609 33.677 -1.028 1.00 0.00 O
|
| 1006 |
+
ATOM 1005 CG GLN A 121 5.578 30.423 -1.663 1.00 0.00 C
|
| 1007 |
+
ATOM 1006 CD GLN A 121 5.983 29.042 -2.143 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 NE2 GLN A 121 6.972 28.452 -1.483 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 OE1 GLN A 121 5.411 28.509 -3.100 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N LEU A 122 4.878 33.929 -3.100 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA LEU A 122 5.804 35.025 -3.361 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C LEU A 122 5.507 36.216 -2.457 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB LEU A 122 5.729 35.453 -4.829 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O LEU A 122 6.422 36.802 -1.873 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG LEU A 122 6.611 36.634 -5.238 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CD1 LEU A 122 8.078 36.318 -4.969 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 CD2 LEU A 122 6.392 36.982 -6.707 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 N CYS A 123 4.315 36.578 -2.310 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA CYS A 123 3.918 37.668 -1.426 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C CYS A 123 4.326 37.376 0.014 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB CYS A 123 2.409 37.898 -1.502 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O CYS A 123 4.836 38.256 0.710 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 SG CYS A 123 1.852 38.550 -3.090 1.00 0.00 S
|
| 1024 |
+
ATOM 1023 N GLU A 124 4.168 36.162 0.445 1.00 0.00 N
|
| 1025 |
+
ATOM 1024 CA GLU A 124 4.519 35.759 1.803 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 C GLU A 124 6.027 35.818 2.024 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CB GLU A 124 3.998 34.351 2.098 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 O GLU A 124 6.489 36.247 3.084 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 CG GLU A 124 2.484 34.267 2.218 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 CD GLU A 124 1.972 32.845 2.388 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 OE1 GLU A 124 2.776 31.892 2.265 1.00 0.00 O
|
| 1032 |
+
ATOM 1031 OE2 GLU A 124 0.759 32.682 2.647 1.00 0.00 O
|
| 1033 |
+
ATOM 1032 N GLU A 125 6.750 35.486 1.036 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLU A 125 8.206 35.531 1.134 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLU A 125 8.706 36.968 1.252 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CB GLU A 125 8.847 34.849 -0.077 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 O GLU A 125 9.603 37.255 2.047 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 CG GLU A 125 8.720 33.333 -0.067 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 CD GLU A 125 9.158 32.685 -1.372 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 OE1 GLU A 125 9.608 33.411 -2.288 1.00 0.00 O
|
| 1041 |
+
ATOM 1040 OE2 GLU A 125 9.048 31.444 -1.479 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 N ILE A 126 8.125 37.755 0.479 1.00 0.00 N
|
| 1043 |
+
ATOM 1042 CA ILE A 126 8.524 39.158 0.512 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 C ILE A 126 8.176 39.761 1.872 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CB ILE A 126 7.851 39.964 -0.620 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 O ILE A 126 8.989 40.469 2.469 1.00 0.00 O
|
| 1047 |
+
ATOM 1046 CG1 ILE A 126 8.355 39.488 -1.988 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 CG2 ILE A 126 8.099 41.464 -0.437 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CD1 ILE A 126 7.556 40.029 -3.166 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 N GLN A 127 7.002 39.418 2.371 1.00 0.00 N
|
| 1051 |
+
ATOM 1050 CA GLN A 127 6.579 39.933 3.670 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 C GLN A 127 7.510 39.455 4.780 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 CB GLN A 127 5.140 39.511 3.973 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 O GLN A 127 7.881 40.231 5.664 1.00 0.00 O
|
| 1055 |
+
ATOM 1054 CG GLN A 127 4.615 40.029 5.305 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CD GLN A 127 3.196 39.576 5.593 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 NE2 GLN A 127 2.688 39.929 6.769 1.00 0.00 N
|
| 1058 |
+
ATOM 1057 OE1 GLN A 127 2.561 38.915 4.765 1.00 0.00 O
|
| 1059 |
+
ATOM 1058 N GLU A 128 7.914 38.273 4.737 1.00 0.00 N
|
| 1060 |
+
ATOM 1059 CA GLU A 128 8.775 37.679 5.755 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 C GLU A 128 10.165 38.309 5.740 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CB GLU A 128 8.881 36.165 5.553 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 O GLU A 128 10.811 38.425 6.783 1.00 0.00 O
|
| 1064 |
+
ATOM 1063 CG GLU A 128 7.630 35.400 5.961 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 CD GLU A 128 7.689 33.922 5.609 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OE1 GLU A 128 8.745 33.456 5.124 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 OE2 GLU A 128 6.672 33.226 5.820 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 N SER A 129 10.521 38.623 4.567 1.00 0.00 N
|
| 1069 |
+
ATOM 1068 CA SER A 129 11.844 39.222 4.434 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 C SER A 129 11.861 40.651 4.966 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 CB SER A 129 12.294 39.209 2.972 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 O SER A 129 12.927 41.207 5.234 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OG SER A 129 11.516 40.106 2.198 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N ARG A 130 10.736 41.115 5.221 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA ARG A 130 10.625 42.454 5.793 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C ARG A 130 10.681 42.406 7.316 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB ARG A 130 9.327 43.127 5.338 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O ARG A 130 11.261 43.289 7.949 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG ARG A 130 9.315 43.507 3.866 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CD ARG A 130 7.998 44.157 3.462 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 NE ARG A 130 8.029 44.623 2.080 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 NH1 ARG A 130 5.958 45.642 2.160 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 NH2 ARG A 130 7.190 45.692 0.228 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CZ ARG A 130 7.058 45.319 1.492 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 OXT ARG A 130 10.042 41.398 7.264 1.00 0.00 O
|
| 1086 |
+
TER 1085 ARG A 130
|
| 1087 |
+
END
|
6s57/6s57_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s57/6s57_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,86 @@
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6s57_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 0.637 0.223 2.270 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 2.815 0.639 1.181 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 4.131 1.344 1.093 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 7.054 -1.392 -1.873 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 7.646 0.871 -0.982 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -3.089 -1.794 2.443 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -1.822 -1.061 2.322 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -0.722 -1.606 2.980 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 0.493 -0.968 2.952 1.00 0.00 C
|
| 11 |
+
HETATM 10 N1 UNL 1 1.886 0.917 2.219 1.00 0.00 N
|
| 12 |
+
HETATM 11 O1 UNL 1 2.476 -0.231 0.340 1.00 0.00 O
|
| 13 |
+
HETATM 12 N2 UNL 1 4.824 0.830 -0.060 1.00 0.00 N
|
| 14 |
+
HETATM 13 C10 UNL 1 4.742 1.353 -1.378 1.00 0.00 C
|
| 15 |
+
HETATM 14 O2 UNL 1 4.083 2.330 -1.824 1.00 0.00 O
|
| 16 |
+
HETATM 15 N3 UNL 1 5.591 0.538 -2.204 1.00 0.00 N
|
| 17 |
+
HETATM 16 C11 UNL 1 6.546 -0.086 -1.321 1.00 0.00 C
|
| 18 |
+
HETATM 17 C12 UNL 1 5.722 -0.297 -0.099 1.00 0.00 C
|
| 19 |
+
HETATM 18 O3 UNL 1 5.761 -1.229 0.740 1.00 0.00 O
|
| 20 |
+
HETATM 19 C13 UNL 1 -0.467 0.722 1.637 1.00 0.00 C
|
| 21 |
+
HETATM 20 C14 UNL 1 -1.729 0.116 1.632 1.00 0.00 C
|
| 22 |
+
HETATM 21 S1 UNL 1 -3.070 0.805 0.760 1.00 0.00 S
|
| 23 |
+
HETATM 22 O4 UNL 1 -2.608 2.208 0.319 1.00 0.00 O
|
| 24 |
+
HETATM 23 O5 UNL 1 -4.105 1.134 1.821 1.00 0.00 O
|
| 25 |
+
HETATM 24 N4 UNL 1 -3.630 0.053 -0.574 1.00 0.00 N
|
| 26 |
+
HETATM 25 C15 UNL 1 -4.176 -1.190 -0.724 1.00 0.00 C
|
| 27 |
+
HETATM 26 C16 UNL 1 -5.614 -1.399 -0.334 1.00 0.00 C
|
| 28 |
+
HETATM 27 C17 UNL 1 -6.506 -0.256 -0.758 1.00 0.00 C
|
| 29 |
+
HETATM 28 C18 UNL 1 -6.090 0.378 -2.040 1.00 0.00 C
|
| 30 |
+
HETATM 29 C19 UNL 1 -5.085 1.497 -1.783 1.00 0.00 C
|
| 31 |
+
HETATM 30 C20 UNL 1 -3.719 0.858 -1.774 1.00 0.00 C
|
| 32 |
+
HETATM 31 H1 UNL 1 4.686 1.071 2.034 1.00 0.00 H
|
| 33 |
+
HETATM 32 H2 UNL 1 4.007 2.442 1.009 1.00 0.00 H
|
| 34 |
+
HETATM 33 H3 UNL 1 6.253 -1.864 -2.467 1.00 0.00 H
|
| 35 |
+
HETATM 34 H4 UNL 1 7.947 -1.162 -2.493 1.00 0.00 H
|
| 36 |
+
HETATM 35 H5 UNL 1 7.366 -2.027 -1.019 1.00 0.00 H
|
| 37 |
+
HETATM 36 H6 UNL 1 8.558 0.696 -1.581 1.00 0.00 H
|
| 38 |
+
HETATM 37 H7 UNL 1 7.872 0.767 0.090 1.00 0.00 H
|
| 39 |
+
HETATM 38 H8 UNL 1 7.232 1.905 -1.130 1.00 0.00 H
|
| 40 |
+
HETATM 39 H9 UNL 1 -3.014 -2.722 1.844 1.00 0.00 H
|
| 41 |
+
HETATM 40 H10 UNL 1 -3.245 -2.126 3.498 1.00 0.00 H
|
| 42 |
+
HETATM 41 H11 UNL 1 -3.957 -1.188 2.154 1.00 0.00 H
|
| 43 |
+
HETATM 42 H12 UNL 1 -0.853 -2.537 3.507 1.00 0.00 H
|
| 44 |
+
HETATM 43 H13 UNL 1 1.340 -1.399 3.465 1.00 0.00 H
|
| 45 |
+
HETATM 44 H14 UNL 1 2.156 1.637 2.922 1.00 0.00 H
|
| 46 |
+
HETATM 45 H15 UNL 1 5.478 0.461 -3.238 1.00 0.00 H
|
| 47 |
+
HETATM 46 H16 UNL 1 -0.385 1.655 1.093 1.00 0.00 H
|
| 48 |
+
HETATM 47 H17 UNL 1 -3.600 -2.065 -0.351 1.00 0.00 H
|
| 49 |
+
HETATM 48 H18 UNL 1 -4.185 -1.417 -1.855 1.00 0.00 H
|
| 50 |
+
HETATM 49 H19 UNL 1 -5.964 -2.292 -0.897 1.00 0.00 H
|
| 51 |
+
HETATM 50 H20 UNL 1 -5.769 -1.678 0.727 1.00 0.00 H
|
| 52 |
+
HETATM 51 H21 UNL 1 -6.524 0.558 0.027 1.00 0.00 H
|
| 53 |
+
HETATM 52 H22 UNL 1 -7.564 -0.578 -0.858 1.00 0.00 H
|
| 54 |
+
HETATM 53 H23 UNL 1 -5.756 -0.319 -2.818 1.00 0.00 H
|
| 55 |
+
HETATM 54 H24 UNL 1 -6.997 0.905 -2.461 1.00 0.00 H
|
| 56 |
+
HETATM 55 H25 UNL 1 -5.361 1.924 -0.793 1.00 0.00 H
|
| 57 |
+
HETATM 56 H26 UNL 1 -5.141 2.294 -2.527 1.00 0.00 H
|
| 58 |
+
HETATM 57 H27 UNL 1 -2.888 1.591 -1.825 1.00 0.00 H
|
| 59 |
+
HETATM 58 H28 UNL 1 -3.666 0.159 -2.640 1.00 0.00 H
|
| 60 |
+
CONECT 1 9 9 10 19
|
| 61 |
+
CONECT 2 3 10 11 11
|
| 62 |
+
CONECT 3 12 31 32
|
| 63 |
+
CONECT 4 16 33 34 35
|
| 64 |
+
CONECT 5 16 36 37 38
|
| 65 |
+
CONECT 6 7 39 40 41
|
| 66 |
+
CONECT 7 8 8 20
|
| 67 |
+
CONECT 8 9 42
|
| 68 |
+
CONECT 9 43
|
| 69 |
+
CONECT 10 44
|
| 70 |
+
CONECT 12 13 17
|
| 71 |
+
CONECT 13 14 14 15
|
| 72 |
+
CONECT 15 16 45
|
| 73 |
+
CONECT 16 17
|
| 74 |
+
CONECT 17 18 18
|
| 75 |
+
CONECT 19 20 20 46
|
| 76 |
+
CONECT 20 21
|
| 77 |
+
CONECT 21 22 22 23 23
|
| 78 |
+
CONECT 21 24
|
| 79 |
+
CONECT 24 25 30
|
| 80 |
+
CONECT 25 26 47 48
|
| 81 |
+
CONECT 26 27 49 50
|
| 82 |
+
CONECT 27 28 51 52
|
| 83 |
+
CONECT 28 29 53 54
|
| 84 |
+
CONECT 29 30 55 56
|
| 85 |
+
CONECT 30 57 58
|
| 86 |
+
END
|
6s9w/6s9w_ligand.mol2
ADDED
|
@@ -0,0 +1,175 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:10:22 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6s9w_ligand
|
| 7 |
+
77 82 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAA -17.7340 -16.3760 7.9260 C.2 1 L1Z 0.2550
|
| 14 |
+
2 CAB -18.1350 -15.4260 6.9970 C.2 1 L1Z 0.1205
|
| 15 |
+
3 CAD -16.8470 -13.7500 8.0440 C.2 1 L1Z 0.0848
|
| 16 |
+
4 CAE -16.4030 -14.6710 9.0190 C.2 1 L1Z 0.0966
|
| 17 |
+
5 CAG -16.4850 -12.3980 7.9830 C.ar 1 L1Z -0.0125
|
| 18 |
+
6 CAH -15.5270 -14.3660 10.0700 C.ar 1 L1Z -0.0056
|
| 19 |
+
7 CAI -16.6590 -11.5400 9.0660 C.ar 1 L1Z -0.0628
|
| 20 |
+
8 CAJ -16.2930 -10.2000 8.9630 C.ar 1 L1Z -0.0697
|
| 21 |
+
9 CAK -15.7700 -9.7010 7.7720 C.ar 1 L1Z -0.0696
|
| 22 |
+
10 CAL -15.6110 -10.5520 6.6870 C.ar 1 L1Z -0.0697
|
| 23 |
+
11 CAM -15.9750 -11.8890 6.7930 C.ar 1 L1Z -0.0628
|
| 24 |
+
12 CAN -15.8310 -14.7750 11.3670 C.ar 1 L1Z -0.0623
|
| 25 |
+
13 CAO -14.9620 -14.4840 12.4200 C.ar 1 L1Z -0.0575
|
| 26 |
+
14 CAP -13.7720 -13.7970 12.1830 C.ar 1 L1Z -0.0009
|
| 27 |
+
15 CAQ -13.4630 -13.4020 10.8900 C.ar 1 L1Z -0.0575
|
| 28 |
+
16 CAR -14.3280 -13.6950 9.8440 C.ar 1 L1Z -0.0623
|
| 29 |
+
17 CAS -12.8850 -13.4860 13.2160 C.3 1 L1Z 0.0009
|
| 30 |
+
18 CAU -11.8450 -15.6190 13.5860 C.3 1 L1Z -0.0279
|
| 31 |
+
19 CAV -11.6640 -16.7790 14.5480 C.3 1 L1Z 0.0159
|
| 32 |
+
20 CAW -11.0840 -16.2590 15.8570 C.3 1 L1Z 0.0754
|
| 33 |
+
21 CAX -11.9830 -15.1770 16.4300 C.3 1 L1Z 0.0159
|
| 34 |
+
22 CAY -12.1320 -14.0700 15.4070 C.3 1 L1Z -0.0279
|
| 35 |
+
23 CBA -11.6720 -18.3180 17.2750 C.2 1 L1Z 0.3061
|
| 36 |
+
24 CBC -9.7900 -18.5790 18.2750 C.ar 1 L1Z 0.0774
|
| 37 |
+
25 CBD -9.7000 -17.5220 17.4630 C.ar 1 L1Z 0.0821
|
| 38 |
+
26 CBE -8.7410 -18.9510 19.0170 C.ar 1 L1Z -0.0645
|
| 39 |
+
27 CBF -7.5300 -18.2580 18.9600 C.ar 1 L1Z -0.0678
|
| 40 |
+
28 CBG -7.4450 -17.1390 18.1310 C.ar 1 L1Z 0.0386
|
| 41 |
+
29 CBH -8.5700 -16.8260 17.3770 C.ar 1 L1Z -0.0325
|
| 42 |
+
30 CBJ -5.5420 -15.7800 18.8450 C.2 1 L1Z 0.1995
|
| 43 |
+
31 CBK -5.7500 -16.0110 20.3510 C.3 1 L1Z 0.0396
|
| 44 |
+
32 CBL -4.3710 -16.1900 21.0010 C.3 1 L1Z -0.0478
|
| 45 |
+
33 CBO -19.0050 -15.7910 5.9730 C.2 1 L1Z -0.0886
|
| 46 |
+
34 NAC -17.6860 -14.1650 7.0800 N.pl3 1 L1Z -0.2798
|
| 47 |
+
35 NAF -16.8620 -15.9950 8.9490 N.am 1 L1Z -0.2338
|
| 48 |
+
36 NAT -12.7290 -14.5940 14.1670 N.4 1 L1Z 0.2472
|
| 49 |
+
37 NAZ -10.8630 -17.3570 16.8370 N.am 1 L1Z -0.2061
|
| 50 |
+
38 NBB -11.0240 -19.0770 18.1590 N.am 1 L1Z -0.2278
|
| 51 |
+
39 NBI -6.3570 -16.3660 17.9210 N.am 1 L1Z -0.2453
|
| 52 |
+
40 OBM -4.6040 -15.0670 18.4920 O.2 1 L1Z -0.3867
|
| 53 |
+
41 OBN -12.8410 -18.4880 16.9210 O.2 1 L1Z -0.3966
|
| 54 |
+
42 OBP -18.1380 -17.5360 7.8580 O.2 1 L1Z -0.3725
|
| 55 |
+
43 H1 -17.0803 -11.9159 9.9914 H 1 L1Z 0.0557
|
| 56 |
+
44 H2 -16.4159 -9.5412 9.8150 H 1 L1Z 0.0596
|
| 57 |
+
45 H3 -15.4896 -8.6569 7.6933 H 1 L1Z 0.0552
|
| 58 |
+
46 H4 -15.2028 -10.1736 5.7568 H 1 L1Z 0.0596
|
| 59 |
+
47 H5 -15.8600 -12.5440 5.9370 H 1 L1Z 0.0557
|
| 60 |
+
48 H6 -16.7470 -15.3219 11.5592 H 1 L1Z 0.0579
|
| 61 |
+
49 H7 -15.2138 -14.7939 13.4278 H 1 L1Z 0.0554
|
| 62 |
+
50 H8 -12.5431 -12.8627 10.6952 H 1 L1Z 0.0554
|
| 63 |
+
51 H9 -14.0657 -13.3966 8.8354 H 1 L1Z 0.0579
|
| 64 |
+
52 H10 -13.2652 -12.6066 13.7564 H 1 L1Z 0.0978
|
| 65 |
+
53 H11 -11.9023 -13.2523 12.7805 H 1 L1Z 0.0978
|
| 66 |
+
54 H12 -12.2893 -15.9911 12.6511 H 1 L1Z 0.0815
|
| 67 |
+
55 H13 -10.8636 -15.1704 13.3725 H 1 L1Z 0.0815
|
| 68 |
+
56 H14 -10.9769 -17.5173 14.1089 H 1 L1Z 0.0344
|
| 69 |
+
57 H15 -12.6378 -17.2531 14.7399 H 1 L1Z 0.0344
|
| 70 |
+
58 H16 -10.1057 -15.8065 15.6375 H 1 L1Z 0.0625
|
| 71 |
+
59 H17 -11.5341 -14.7724 17.3491 H 1 L1Z 0.0344
|
| 72 |
+
60 H18 -12.9711 -15.6018 16.6608 H 1 L1Z 0.0344
|
| 73 |
+
61 H19 -11.1412 -13.6484 15.1822 H 1 L1Z 0.0815
|
| 74 |
+
62 H20 -12.7812 -13.2824 15.8171 H 1 L1Z 0.0815
|
| 75 |
+
63 H21 -8.8328 -19.8072 19.6755 H 1 L1Z 0.0431
|
| 76 |
+
64 H22 -6.6770 -18.5815 19.5454 H 1 L1Z 0.0352
|
| 77 |
+
65 H23 -8.5247 -15.9848 16.6947 H 1 L1Z 0.0345
|
| 78 |
+
66 H24 -6.3569 -16.9147 20.5093 H 1 L1Z 0.0504
|
| 79 |
+
67 H25 -6.2612 -15.1437 20.7941 H 1 L1Z 0.0504
|
| 80 |
+
68 H26 -4.4938 -16.3571 22.0813 H 1 L1Z 0.0254
|
| 81 |
+
69 H27 -3.7677 -15.2851 20.8362 H 1 L1Z 0.0254
|
| 82 |
+
70 H28 -3.8633 -17.0561 20.5514 H 1 L1Z 0.0254
|
| 83 |
+
71 H29 -19.3242 -15.0514 5.2402 H 1 L1Z 0.0191
|
| 84 |
+
72 H30 -19.3662 -16.8161 5.9049 H 1 L1Z 0.0191
|
| 85 |
+
73 H31 -17.9983 -13.4841 6.3731 H 1 L1Z 0.2075
|
| 86 |
+
74 H32 -16.5656 -16.6647 9.6300 H 1 L1Z 0.2277
|
| 87 |
+
75 H33 -13.6295 -14.9998 14.3682 H 1 L1Z 0.2048
|
| 88 |
+
76 H34 -11.3925 -19.8701 18.6440 H 1 L1Z 0.2205
|
| 89 |
+
77 H35 -6.1180 -16.2021 16.9639 H 1 L1Z 0.2207
|
| 90 |
+
@<TRIPOS>BOND
|
| 91 |
+
1 1 2 1
|
| 92 |
+
2 35 1 am
|
| 93 |
+
3 1 42 2
|
| 94 |
+
4 2 33 2
|
| 95 |
+
5 34 2 1
|
| 96 |
+
6 4 3 2
|
| 97 |
+
7 3 5 1
|
| 98 |
+
8 3 34 1
|
| 99 |
+
9 6 4 1
|
| 100 |
+
10 4 35 1
|
| 101 |
+
11 5 7 ar
|
| 102 |
+
12 5 11 ar
|
| 103 |
+
13 12 6 ar
|
| 104 |
+
14 16 6 ar
|
| 105 |
+
15 7 8 ar
|
| 106 |
+
16 8 9 ar
|
| 107 |
+
17 10 9 ar
|
| 108 |
+
18 11 10 ar
|
| 109 |
+
19 13 12 ar
|
| 110 |
+
20 14 13 ar
|
| 111 |
+
21 14 15 ar
|
| 112 |
+
22 17 14 1
|
| 113 |
+
23 15 16 ar
|
| 114 |
+
24 36 17 1
|
| 115 |
+
25 19 18 1
|
| 116 |
+
26 18 36 1
|
| 117 |
+
27 20 19 1
|
| 118 |
+
28 20 21 1
|
| 119 |
+
29 37 20 1
|
| 120 |
+
30 21 22 1
|
| 121 |
+
31 22 36 1
|
| 122 |
+
32 37 23 am
|
| 123 |
+
33 23 38 am
|
| 124 |
+
34 23 41 2
|
| 125 |
+
35 25 24 ar
|
| 126 |
+
36 26 24 ar
|
| 127 |
+
37 24 38 1
|
| 128 |
+
38 29 25 ar
|
| 129 |
+
39 25 37 1
|
| 130 |
+
40 27 26 ar
|
| 131 |
+
41 28 27 ar
|
| 132 |
+
42 28 29 ar
|
| 133 |
+
43 39 28 1
|
| 134 |
+
44 30 31 1
|
| 135 |
+
45 30 39 am
|
| 136 |
+
46 30 40 2
|
| 137 |
+
47 31 32 1
|
| 138 |
+
48 7 43 1
|
| 139 |
+
49 8 44 1
|
| 140 |
+
50 9 45 1
|
| 141 |
+
51 10 46 1
|
| 142 |
+
52 11 47 1
|
| 143 |
+
53 12 48 1
|
| 144 |
+
54 13 49 1
|
| 145 |
+
55 15 50 1
|
| 146 |
+
56 16 51 1
|
| 147 |
+
57 17 52 1
|
| 148 |
+
58 17 53 1
|
| 149 |
+
59 18 54 1
|
| 150 |
+
60 18 55 1
|
| 151 |
+
61 19 56 1
|
| 152 |
+
62 19 57 1
|
| 153 |
+
63 20 58 1
|
| 154 |
+
64 21 59 1
|
| 155 |
+
65 21 60 1
|
| 156 |
+
66 22 61 1
|
| 157 |
+
67 22 62 1
|
| 158 |
+
68 26 63 1
|
| 159 |
+
69 27 64 1
|
| 160 |
+
70 29 65 1
|
| 161 |
+
71 31 66 1
|
| 162 |
+
72 31 67 1
|
| 163 |
+
73 32 68 1
|
| 164 |
+
74 32 69 1
|
| 165 |
+
75 32 70 1
|
| 166 |
+
76 33 71 1
|
| 167 |
+
77 33 72 1
|
| 168 |
+
78 34 73 1
|
| 169 |
+
79 35 74 1
|
| 170 |
+
80 36 75 1
|
| 171 |
+
81 38 76 1
|
| 172 |
+
82 39 77 1
|
| 173 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 174 |
+
1 L1Z 1
|
| 175 |
+
|
6s9w/6s9w_ligand.sdf
ADDED
|
@@ -0,0 +1,165 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
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|
|
|
|
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|
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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 |
+
6s9w_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
77 82 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-17.7340 -16.3760 7.9260 C 0 0 0 0 0
|
| 6 |
+
-18.1350 -15.4260 6.9970 C 0 0 0 0 0
|
| 7 |
+
-16.8470 -13.7500 8.0440 C 0 0 0 0 0
|
| 8 |
+
-16.4030 -14.6710 9.0190 C 0 0 0 0 0
|
| 9 |
+
-16.4850 -12.3980 7.9830 C 0 0 0 0 0
|
| 10 |
+
-15.5270 -14.3660 10.0700 C 0 0 0 0 0
|
| 11 |
+
-16.6590 -11.5400 9.0660 C 0 0 0 0 0
|
| 12 |
+
-16.2930 -10.2000 8.9630 C 0 0 0 0 0
|
| 13 |
+
-15.7700 -9.7010 7.7720 C 0 0 0 0 0
|
| 14 |
+
-15.6110 -10.5520 6.6870 C 0 0 0 0 0
|
| 15 |
+
-15.9750 -11.8890 6.7930 C 0 0 0 0 0
|
| 16 |
+
-15.8310 -14.7750 11.3670 C 0 0 0 0 0
|
| 17 |
+
-14.9620 -14.4840 12.4200 C 0 0 0 0 0
|
| 18 |
+
-13.7720 -13.7970 12.1830 C 0 0 0 0 0
|
| 19 |
+
-13.4630 -13.4020 10.8900 C 0 0 0 0 0
|
| 20 |
+
-14.3280 -13.6950 9.8440 C 0 0 0 0 0
|
| 21 |
+
-12.8850 -13.4860 13.2160 C 0 0 0 0 0
|
| 22 |
+
-11.8450 -15.6190 13.5860 C 0 0 0 0 0
|
| 23 |
+
-11.6640 -16.7790 14.5480 C 0 0 0 0 0
|
| 24 |
+
-11.0840 -16.2590 15.8570 C 0 0 0 0 0
|
| 25 |
+
-11.9830 -15.1770 16.4300 C 0 0 0 0 0
|
| 26 |
+
-12.1320 -14.0700 15.4070 C 0 0 0 0 0
|
| 27 |
+
-11.6720 -18.3180 17.2750 C 0 0 0 0 0
|
| 28 |
+
-9.7900 -18.5790 18.2750 C 0 0 0 0 0
|
| 29 |
+
-9.7000 -17.5220 17.4630 C 0 0 0 0 0
|
| 30 |
+
-8.7410 -18.9510 19.0170 C 0 0 0 0 0
|
| 31 |
+
-7.5300 -18.2580 18.9600 C 0 0 0 0 0
|
| 32 |
+
-7.4450 -17.1390 18.1310 C 0 0 0 0 0
|
| 33 |
+
-8.5700 -16.8260 17.3770 C 0 0 0 0 0
|
| 34 |
+
-5.5420 -15.7800 18.8450 C 0 0 0 0 0
|
| 35 |
+
-5.7500 -16.0110 20.3510 C 0 0 0 0 0
|
| 36 |
+
-4.3710 -16.1900 21.0010 C 0 0 0 0 0
|
| 37 |
+
-19.0050 -15.7910 5.9730 C 0 0 0 0 0
|
| 38 |
+
-17.6860 -14.1650 7.0800 N 0 0 0 0 0
|
| 39 |
+
-16.8620 -15.9950 8.9490 N 0 0 0 0 0
|
| 40 |
+
-12.7290 -14.5940 14.1670 N 0 3 0 0 0
|
| 41 |
+
-10.8630 -17.3570 16.8370 N 0 0 0 0 0
|
| 42 |
+
-11.0240 -19.0770 18.1590 N 0 0 0 0 0
|
| 43 |
+
-6.3570 -16.3660 17.9210 N 0 0 0 0 0
|
| 44 |
+
-4.6040 -15.0670 18.4920 O 0 0 0 0 0
|
| 45 |
+
-12.8410 -18.4880 16.9210 O 0 0 0 0 0
|
| 46 |
+
-18.1380 -17.5360 7.8580 O 0 0 0 0 0
|
| 47 |
+
-17.0826 -11.9179 9.9965 H 0 0 0 0 0
|
| 48 |
+
-16.4166 -9.5375 9.8197 H 0 0 0 0 0
|
| 49 |
+
-15.4880 -8.6511 7.6929 H 0 0 0 0 0
|
| 50 |
+
-15.2006 -10.1715 5.7516 H 0 0 0 0 0
|
| 51 |
+
-15.8594 -12.5476 5.9322 H 0 0 0 0 0
|
| 52 |
+
-16.7520 -15.3249 11.5603 H 0 0 0 0 0
|
| 53 |
+
-15.2152 -14.7956 13.4334 H 0 0 0 0 0
|
| 54 |
+
-12.5380 -12.8597 10.6942 H 0 0 0 0 0
|
| 55 |
+
-14.0642 -13.3950 8.8299 H 0 0 0 0 0
|
| 56 |
+
-13.2833 -12.6281 13.7578 H 0 0 0 0 0
|
| 57 |
+
-11.9102 -13.2787 12.7745 H 0 0 0 0 0
|
| 58 |
+
-12.2946 -15.9914 12.6655 H 0 0 0 0 0
|
| 59 |
+
-10.8712 -15.1721 13.3857 H 0 0 0 0 0
|
| 60 |
+
-10.9849 -17.5122 14.1129 H 0 0 0 0 0
|
| 61 |
+
-12.6282 -17.2509 14.7372 H 0 0 0 0 0
|
| 62 |
+
-10.1067 -15.8240 15.6478 H 0 0 0 0 0
|
| 63 |
+
-11.5425 -14.7776 17.3435 H 0 0 0 0 0
|
| 64 |
+
-12.9614 -15.5966 16.6639 H 0 0 0 0 0
|
| 65 |
+
-11.1475 -13.6601 15.1815 H 0 0 0 0 0
|
| 66 |
+
-12.7818 -13.2954 15.8142 H 0 0 0 0 0
|
| 67 |
+
-8.8333 -19.8119 19.6791 H 0 0 0 0 0
|
| 68 |
+
-6.6722 -18.5833 19.5487 H 0 0 0 0 0
|
| 69 |
+
-8.5244 -15.9802 16.6910 H 0 0 0 0 0
|
| 70 |
+
-6.3603 -16.8993 20.5140 H 0 0 0 0 0
|
| 71 |
+
-6.2664 -15.1593 20.7939 H 0 0 0 0 0
|
| 72 |
+
-3.8690 -17.0484 20.5546 H 0 0 0 0 0
|
| 73 |
+
-3.7742 -15.2927 20.8370 H 0 0 0 0 0
|
| 74 |
+
-4.4940 -16.3555 22.0713 H 0 0 0 0 0
|
| 75 |
+
-19.3219 -15.0515 5.2376 H 0 0 0 0 0
|
| 76 |
+
-19.3691 -16.8162 5.9068 H 0 0 0 0 0
|
| 77 |
+
-17.9953 -13.4907 6.3799 H 0 0 0 0 0
|
| 78 |
+
-16.5597 -16.6780 9.6436 H 0 0 0 0 0
|
| 79 |
+
-13.6370 -15.0125 14.3689 H 0 0 0 0 0
|
| 80 |
+
-11.3999 -19.8859 18.6537 H 0 0 0 0 0
|
| 81 |
+
-6.1132 -16.1988 16.9448 H 0 0 0 0 0
|
| 82 |
+
1 2 1 0 0 0
|
| 83 |
+
35 1 1 0 0 0
|
| 84 |
+
1 42 2 0 0 0
|
| 85 |
+
2 33 2 0 0 0
|
| 86 |
+
34 2 1 0 0 0
|
| 87 |
+
4 3 2 0 0 0
|
| 88 |
+
3 5 1 0 0 0
|
| 89 |
+
3 34 1 0 0 0
|
| 90 |
+
6 4 1 0 0 0
|
| 91 |
+
4 35 1 0 0 0
|
| 92 |
+
5 7 4 0 0 0
|
| 93 |
+
5 11 4 0 0 0
|
| 94 |
+
12 6 4 0 0 0
|
| 95 |
+
16 6 4 0 0 0
|
| 96 |
+
7 8 4 0 0 0
|
| 97 |
+
8 9 4 0 0 0
|
| 98 |
+
10 9 4 0 0 0
|
| 99 |
+
11 10 4 0 0 0
|
| 100 |
+
13 12 4 0 0 0
|
| 101 |
+
14 13 4 0 0 0
|
| 102 |
+
14 15 4 0 0 0
|
| 103 |
+
17 14 1 0 0 0
|
| 104 |
+
15 16 4 0 0 0
|
| 105 |
+
36 17 1 0 0 0
|
| 106 |
+
19 18 1 0 0 0
|
| 107 |
+
18 36 1 0 0 0
|
| 108 |
+
20 19 1 0 0 0
|
| 109 |
+
20 21 1 0 0 0
|
| 110 |
+
37 20 1 0 0 0
|
| 111 |
+
21 22 1 0 0 0
|
| 112 |
+
22 36 1 0 0 0
|
| 113 |
+
37 23 1 0 0 0
|
| 114 |
+
23 38 1 0 0 0
|
| 115 |
+
23 41 2 0 0 0
|
| 116 |
+
25 24 4 0 0 0
|
| 117 |
+
26 24 4 0 0 0
|
| 118 |
+
24 38 1 0 0 0
|
| 119 |
+
29 25 4 0 0 0
|
| 120 |
+
25 37 1 0 0 0
|
| 121 |
+
27 26 4 0 0 0
|
| 122 |
+
28 27 4 0 0 0
|
| 123 |
+
28 29 4 0 0 0
|
| 124 |
+
39 28 1 0 0 0
|
| 125 |
+
30 31 1 0 0 0
|
| 126 |
+
30 39 1 0 0 0
|
| 127 |
+
30 40 2 0 0 0
|
| 128 |
+
31 32 1 0 0 0
|
| 129 |
+
7 43 1 0 0 0
|
| 130 |
+
8 44 1 0 0 0
|
| 131 |
+
9 45 1 0 0 0
|
| 132 |
+
10 46 1 0 0 0
|
| 133 |
+
11 47 1 0 0 0
|
| 134 |
+
12 48 1 0 0 0
|
| 135 |
+
13 49 1 0 0 0
|
| 136 |
+
15 50 1 0 0 0
|
| 137 |
+
16 51 1 0 0 0
|
| 138 |
+
17 52 1 0 0 0
|
| 139 |
+
17 53 1 0 0 0
|
| 140 |
+
18 54 1 0 0 0
|
| 141 |
+
18 55 1 0 0 0
|
| 142 |
+
19 56 1 0 0 0
|
| 143 |
+
19 57 1 0 0 0
|
| 144 |
+
20 58 1 0 0 0
|
| 145 |
+
21 59 1 0 0 0
|
| 146 |
+
21 60 1 0 0 0
|
| 147 |
+
22 61 1 0 0 0
|
| 148 |
+
22 62 1 0 0 0
|
| 149 |
+
26 63 1 0 0 0
|
| 150 |
+
27 64 1 0 0 0
|
| 151 |
+
29 65 1 0 0 0
|
| 152 |
+
31 66 1 0 0 0
|
| 153 |
+
31 67 1 0 0 0
|
| 154 |
+
32 68 1 0 0 0
|
| 155 |
+
32 69 1 0 0 0
|
| 156 |
+
32 70 1 0 0 0
|
| 157 |
+
33 71 1 0 0 0
|
| 158 |
+
33 72 1 0 0 0
|
| 159 |
+
34 73 1 0 0 0
|
| 160 |
+
35 74 1 0 0 0
|
| 161 |
+
36 75 1 0 0 0
|
| 162 |
+
38 76 1 0 0 0
|
| 163 |
+
39 77 1 0 0 0
|
| 164 |
+
M END
|
| 165 |
+
$$$$
|
6s9w/6s9w_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s9w/6s9w_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s9w/6s9w_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s9w/6s9w_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,117 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6s9w_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -6.916 -3.089 -0.689 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 -8.158 -2.311 -0.690 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 -6.771 -0.379 -0.121 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 -5.652 -1.077 -0.120 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 -6.758 1.061 0.178 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 -4.333 -0.475 0.170 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 -7.461 1.939 -0.631 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -7.498 3.295 -0.367 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 -6.820 3.792 0.728 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -6.115 2.931 1.545 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 -6.083 1.565 1.271 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 -3.444 -1.064 1.038 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 -2.192 -0.511 1.302 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 -1.833 0.654 0.681 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 -2.701 1.259 -0.187 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 -3.929 0.694 -0.431 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 -0.520 1.266 0.951 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 1.812 0.991 0.546 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 2.234 -0.288 1.265 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 2.253 -1.408 0.287 1.00 0.00 C
|
| 22 |
+
HETATM 21 C21 UNL 1 1.626 -0.941 -1.037 1.00 0.00 C
|
| 23 |
+
HETATM 22 C22 UNL 1 0.243 -0.409 -0.612 1.00 0.00 C
|
| 24 |
+
HETATM 23 C23 UNL 1 3.509 -3.510 0.077 1.00 0.00 C
|
| 25 |
+
HETATM 24 C24 UNL 1 5.519 -2.837 -0.089 1.00 0.00 C
|
| 26 |
+
HETATM 25 C25 UNL 1 4.729 -1.702 0.031 1.00 0.00 C
|
| 27 |
+
HETATM 26 C26 UNL 1 6.874 -2.643 -0.208 1.00 0.00 C
|
| 28 |
+
HETATM 27 C27 UNL 1 7.426 -1.378 -0.209 1.00 0.00 C
|
| 29 |
+
HETATM 28 C28 UNL 1 6.640 -0.258 -0.091 1.00 0.00 C
|
| 30 |
+
HETATM 29 C29 UNL 1 5.264 -0.445 0.030 1.00 0.00 C
|
| 31 |
+
HETATM 30 C30 UNL 1 8.437 1.510 -0.116 1.00 0.00 C
|
| 32 |
+
HETATM 31 C31 UNL 1 8.792 2.960 -0.082 1.00 0.00 C
|
| 33 |
+
HETATM 32 C32 UNL 1 10.293 3.092 -0.133 1.00 0.00 C
|
| 34 |
+
HETATM 33 C33 UNL 1 -9.323 -2.870 -0.953 1.00 0.00 C
|
| 35 |
+
HETATM 34 N1 UNL 1 -8.054 -0.924 -0.396 1.00 0.00 N
|
| 36 |
+
HETATM 35 N2 UNL 1 -5.671 -2.488 -0.408 1.00 0.00 N
|
| 37 |
+
HETATM 36 N3 UNL 1 0.467 0.856 -0.002 1.00 0.00 N1+
|
| 38 |
+
HETATM 37 N4 UNL 1 3.453 -2.141 0.136 1.00 0.00 N
|
| 39 |
+
HETATM 38 N5 UNL 1 4.747 -3.939 -0.058 1.00 0.00 N
|
| 40 |
+
HETATM 39 N6 UNL 1 7.089 1.077 -0.066 1.00 0.00 N
|
| 41 |
+
HETATM 40 O1 UNL 1 9.366 0.685 -0.190 1.00 0.00 O
|
| 42 |
+
HETATM 41 O2 UNL 1 2.489 -4.259 0.145 1.00 0.00 O
|
| 43 |
+
HETATM 42 O3 UNL 1 -7.026 -4.325 -0.953 1.00 0.00 O
|
| 44 |
+
HETATM 43 H1 UNL 1 -8.004 1.567 -1.503 1.00 0.00 H
|
| 45 |
+
HETATM 44 H2 UNL 1 -8.052 3.987 -1.003 1.00 0.00 H
|
| 46 |
+
HETATM 45 H3 UNL 1 -6.858 4.855 0.921 1.00 0.00 H
|
| 47 |
+
HETATM 46 H4 UNL 1 -5.589 3.328 2.396 1.00 0.00 H
|
| 48 |
+
HETATM 47 H5 UNL 1 -5.533 0.904 1.924 1.00 0.00 H
|
| 49 |
+
HETATM 48 H6 UNL 1 -3.732 -1.993 1.531 1.00 0.00 H
|
| 50 |
+
HETATM 49 H7 UNL 1 -1.549 -1.050 2.015 1.00 0.00 H
|
| 51 |
+
HETATM 50 H8 UNL 1 -2.470 2.181 -0.707 1.00 0.00 H
|
| 52 |
+
HETATM 51 H9 UNL 1 -4.617 1.162 -1.127 1.00 0.00 H
|
| 53 |
+
HETATM 52 H10 UNL 1 -0.194 1.045 2.003 1.00 0.00 H
|
| 54 |
+
HETATM 53 H11 UNL 1 -0.669 2.381 0.835 1.00 0.00 H
|
| 55 |
+
HETATM 54 H12 UNL 1 1.736 1.766 1.337 1.00 0.00 H
|
| 56 |
+
HETATM 55 H13 UNL 1 2.490 1.320 -0.232 1.00 0.00 H
|
| 57 |
+
HETATM 56 H14 UNL 1 3.129 -0.114 1.850 1.00 0.00 H
|
| 58 |
+
HETATM 57 H15 UNL 1 1.414 -0.415 2.049 1.00 0.00 H
|
| 59 |
+
HETATM 58 H16 UNL 1 1.454 -2.132 0.669 1.00 0.00 H
|
| 60 |
+
HETATM 59 H17 UNL 1 2.223 -0.196 -1.557 1.00 0.00 H
|
| 61 |
+
HETATM 60 H18 UNL 1 1.443 -1.854 -1.656 1.00 0.00 H
|
| 62 |
+
HETATM 61 H19 UNL 1 -0.442 -0.387 -1.478 1.00 0.00 H
|
| 63 |
+
HETATM 62 H20 UNL 1 -0.128 -1.142 0.125 1.00 0.00 H
|
| 64 |
+
HETATM 63 H21 UNL 1 7.509 -3.538 -0.303 1.00 0.00 H
|
| 65 |
+
HETATM 64 H22 UNL 1 8.496 -1.289 -0.307 1.00 0.00 H
|
| 66 |
+
HETATM 65 H23 UNL 1 4.595 0.385 0.118 1.00 0.00 H
|
| 67 |
+
HETATM 66 H24 UNL 1 8.375 3.503 -0.950 1.00 0.00 H
|
| 68 |
+
HETATM 67 H25 UNL 1 8.356 3.455 0.829 1.00 0.00 H
|
| 69 |
+
HETATM 68 H26 UNL 1 10.756 3.000 0.875 1.00 0.00 H
|
| 70 |
+
HETATM 69 H27 UNL 1 10.699 2.268 -0.759 1.00 0.00 H
|
| 71 |
+
HETATM 70 H28 UNL 1 10.586 4.100 -0.539 1.00 0.00 H
|
| 72 |
+
HETATM 71 H29 UNL 1 -10.202 -2.252 -0.939 1.00 0.00 H
|
| 73 |
+
HETATM 72 H30 UNL 1 -9.393 -3.912 -1.172 1.00 0.00 H
|
| 74 |
+
HETATM 73 H31 UNL 1 -8.925 -0.338 -0.388 1.00 0.00 H
|
| 75 |
+
HETATM 74 H32 UNL 1 -4.801 -3.060 -0.412 1.00 0.00 H
|
| 76 |
+
HETATM 75 H33 UNL 1 0.435 1.569 -0.799 1.00 0.00 H
|
| 77 |
+
HETATM 76 H34 UNL 1 5.075 -4.919 -0.127 1.00 0.00 H
|
| 78 |
+
HETATM 77 H35 UNL 1 6.383 1.859 -0.004 1.00 0.00 H
|
| 79 |
+
CONECT 1 2 35 42 42
|
| 80 |
+
CONECT 2 33 33 34
|
| 81 |
+
CONECT 3 4 4 5 34
|
| 82 |
+
CONECT 4 6 35
|
| 83 |
+
CONECT 5 7 7 11
|
| 84 |
+
CONECT 6 12 12 16
|
| 85 |
+
CONECT 7 8 43
|
| 86 |
+
CONECT 8 9 9 44
|
| 87 |
+
CONECT 9 10 45
|
| 88 |
+
CONECT 10 11 11 46
|
| 89 |
+
CONECT 11 47
|
| 90 |
+
CONECT 12 13 48
|
| 91 |
+
CONECT 13 14 14 49
|
| 92 |
+
CONECT 14 15 17
|
| 93 |
+
CONECT 15 16 16 50
|
| 94 |
+
CONECT 16 51
|
| 95 |
+
CONECT 17 36 52 53
|
| 96 |
+
CONECT 18 19 36 54 55
|
| 97 |
+
CONECT 19 20 56 57
|
| 98 |
+
CONECT 20 21 37 58
|
| 99 |
+
CONECT 21 22 59 60
|
| 100 |
+
CONECT 22 36 61 62
|
| 101 |
+
CONECT 23 37 38 41 41
|
| 102 |
+
CONECT 24 25 25 26 38
|
| 103 |
+
CONECT 25 29 37
|
| 104 |
+
CONECT 26 27 27 63
|
| 105 |
+
CONECT 27 28 64
|
| 106 |
+
CONECT 28 29 29 39
|
| 107 |
+
CONECT 29 65
|
| 108 |
+
CONECT 30 31 39 40 40
|
| 109 |
+
CONECT 31 32 66 67
|
| 110 |
+
CONECT 32 68 69 70
|
| 111 |
+
CONECT 33 71 72
|
| 112 |
+
CONECT 34 73
|
| 113 |
+
CONECT 35 74
|
| 114 |
+
CONECT 36 75
|
| 115 |
+
CONECT 38 76
|
| 116 |
+
CONECT 39 77
|
| 117 |
+
END
|
6s9x/6s9x_ligand.mol2
ADDED
|
@@ -0,0 +1,198 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:10:23 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6s9x_ligand
|
| 7 |
+
88 94 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAA 1.5030 -0.2750 15.3510 C.2 1 L1W 0.1338
|
| 14 |
+
2 CAB 2.4460 -0.6280 16.3040 C.2 1 L1W 0.2541
|
| 15 |
+
3 CAD 4.0420 0.7810 15.1960 C.2 1 L1W 0.0997
|
| 16 |
+
4 CAE 3.0630 1.1230 14.2390 C.2 1 L1W 0.0883
|
| 17 |
+
5 CAG 5.3590 1.2410 15.2210 C.ar 1 L1W -0.0019
|
| 18 |
+
6 CAH 3.3320 2.0060 13.1770 C.ar 1 L1W -0.0133
|
| 19 |
+
7 CAI 5.8170 1.9020 16.3540 C.ar 1 L1W -0.0583
|
| 20 |
+
8 CAJ 7.1270 2.3650 16.4190 C.ar 1 L1W -0.0664
|
| 21 |
+
9 CAK 7.9890 2.1540 15.3510 C.ar 1 L1W -0.0667
|
| 22 |
+
10 CAL 7.5350 1.4850 14.2190 C.ar 1 L1W -0.0664
|
| 23 |
+
11 CAM 6.2260 1.0220 14.1540 C.ar 1 L1W -0.0583
|
| 24 |
+
12 CAN 3.9130 3.2520 13.4020 C.ar 1 L1W -0.0659
|
| 25 |
+
13 CAO 4.1870 4.1140 12.3480 C.ar 1 L1W -0.0602
|
| 26 |
+
14 CAP 3.8730 3.7680 11.0390 C.ar 1 L1W -0.0033
|
| 27 |
+
15 CAQ 3.2940 2.5260 10.7960 C.ar 1 L1W -0.0602
|
| 28 |
+
16 CAR 3.0240 1.6580 11.8610 C.ar 1 L1W -0.0659
|
| 29 |
+
17 CAS 4.1780 4.6590 10.0020 C.3 1 L1W -0.0001
|
| 30 |
+
18 CAU 2.2690 6.0260 9.6480 C.3 1 L1W -0.0279
|
| 31 |
+
19 CAV 1.1510 6.4360 8.7040 C.3 1 L1W 0.0159
|
| 32 |
+
20 CAW 1.7230 6.8940 7.3590 C.3 1 L1W 0.0754
|
| 33 |
+
21 CAX 2.5970 5.7940 6.7980 C.3 1 L1W 0.0159
|
| 34 |
+
22 CAY 3.6680 5.4540 7.8220 C.3 1 L1W -0.0279
|
| 35 |
+
23 CBA -0.5260 6.7130 6.1590 C.2 1 L1W 0.3061
|
| 36 |
+
24 CBC -0.4210 8.3770 4.8400 C.ar 1 L1W 0.0774
|
| 37 |
+
25 CBD 0.7180 8.3390 5.5470 C.ar 1 L1W 0.0821
|
| 38 |
+
26 CBE -0.6420 9.3120 3.9200 C.ar 1 L1W -0.0645
|
| 39 |
+
27 CBF 0.3080 10.2850 3.6680 C.ar 1 L1W -0.0678
|
| 40 |
+
28 CBG 1.4820 10.2650 4.4040 C.ar 1 L1W 0.0386
|
| 41 |
+
29 CBH 1.6710 9.2550 5.3460 C.ar 1 L1W -0.0325
|
| 42 |
+
30 CBJ 2.1610 12.4770 4.4140 C.2 1 L1W 0.1995
|
| 43 |
+
31 CBK 3.2860 13.4290 4.0040 C.3 1 L1W 0.0396
|
| 44 |
+
32 CBL 3.3310 13.4710 2.4550 C.3 1 L1W -0.0478
|
| 45 |
+
33 CBP 0.2470 -0.8760 15.5110 C.2 1 L1W -0.0430
|
| 46 |
+
34 CBQ -0.8210 -0.3510 14.7870 C.ar 1 L1W -0.0566
|
| 47 |
+
35 CBR -0.8770 -0.4130 13.4000 C.ar 1 L1W -0.0727
|
| 48 |
+
36 CBS -1.9780 0.1030 12.7230 C.ar 1 L1W -0.0389
|
| 49 |
+
37 CBT -3.0370 0.6640 13.4260 C.ar 1 L1W 0.0825
|
| 50 |
+
38 CBU -2.9910 0.7110 14.8140 C.ar 1 L1W -0.0389
|
| 51 |
+
39 CBV -1.8880 0.1970 15.4880 C.ar 1 L1W -0.0727
|
| 52 |
+
40 NAC 3.7200 -0.0950 16.2270 N.am 1 L1W -0.2349
|
| 53 |
+
41 NAF 1.8290 0.5750 14.3490 N.pl3 1 L1W -0.2746
|
| 54 |
+
42 NAT 3.0770 4.9460 9.0700 N.4 1 L1W 0.2469
|
| 55 |
+
43 NAZ 0.6510 7.2970 6.3850 N.am 1 L1W -0.2061
|
| 56 |
+
44 NBB -1.1920 7.3670 5.2240 N.am 1 L1W -0.2278
|
| 57 |
+
45 NBI 2.4120 11.1860 4.1500 N.am 1 L1W -0.2453
|
| 58 |
+
46 OBM 1.1390 12.9020 4.9490 O.2 1 L1W -0.3867
|
| 59 |
+
47 OBN -0.9760 5.7200 6.7290 O.2 1 L1W -0.3966
|
| 60 |
+
48 OBO 2.1650 -1.4060 17.2160 O.2 1 L1W -0.3764
|
| 61 |
+
49 OBW -4.1130 1.1660 12.7620 O.3 1 L1W -0.3362
|
| 62 |
+
50 H1 5.1488 2.0580 17.1932 H 1 L1W 0.0584
|
| 63 |
+
51 H2 7.4744 2.8896 17.3017 H 1 L1W 0.0604
|
| 64 |
+
52 H3 9.0120 2.5093 15.3992 H 1 L1W 0.0576
|
| 65 |
+
53 H4 8.2058 1.3239 13.3829 H 1 L1W 0.0604
|
| 66 |
+
54 H5 5.8808 0.4913 13.2740 H 1 L1W 0.0584
|
| 67 |
+
55 H6 4.1549 3.5533 14.4148 H 1 L1W 0.0557
|
| 68 |
+
56 H7 4.6531 5.0717 12.5495 H 1 L1W 0.0547
|
| 69 |
+
57 H8 3.0519 2.2304 9.7816 H 1 L1W 0.0547
|
| 70 |
+
58 H9 2.5665 0.6962 11.6593 H 1 L1W 0.0557
|
| 71 |
+
59 H10 5.0101 4.2327 9.4225 H 1 L1W 0.0973
|
| 72 |
+
60 H11 4.4956 5.6100 10.4545 H 1 L1W 0.0973
|
| 73 |
+
61 H12 1.8306 5.6794 10.5955 H 1 L1W 0.0815
|
| 74 |
+
62 H13 2.9151 6.8955 9.8393 H 1 L1W 0.0815
|
| 75 |
+
63 H14 0.5816 7.2621 9.1549 H 1 L1W 0.0344
|
| 76 |
+
64 H15 0.4834 5.5774 8.5395 H 1 L1W 0.0344
|
| 77 |
+
65 H16 2.3543 7.7764 7.5403 H 1 L1W 0.0625
|
| 78 |
+
66 H17 3.0709 6.1364 5.8662 H 1 L1W 0.0344
|
| 79 |
+
67 H18 1.9851 4.9033 6.5924 H 1 L1W 0.0344
|
| 80 |
+
68 H19 4.2503 6.3602 8.0450 H 1 L1W 0.0815
|
| 81 |
+
69 H20 4.3330 4.6849 7.4022 H 1 L1W 0.0815
|
| 82 |
+
70 H21 -1.5727 9.3113 3.3642 H 1 L1W 0.0431
|
| 83 |
+
71 H22 0.1384 11.0445 2.9134 H 1 L1W 0.0352
|
| 84 |
+
72 H23 2.5918 9.2122 5.9163 H 1 L1W 0.0345
|
| 85 |
+
73 H24 4.2466 13.0640 4.3964 H 1 L1W 0.0504
|
| 86 |
+
74 H25 3.0870 14.4358 4.3999 H 1 L1W 0.0504
|
| 87 |
+
75 H26 4.1331 14.1499 2.1298 H 1 L1W 0.0254
|
| 88 |
+
76 H27 2.3661 13.8324 2.0698 H 1 L1W 0.0254
|
| 89 |
+
77 H28 3.5258 12.4606 2.0663 H 1 L1W 0.0254
|
| 90 |
+
78 H29 0.1106 -1.7251 16.1791 H 1 L1W 0.0344
|
| 91 |
+
79 H30 -0.0624 -0.8637 12.8448 H 1 L1W 0.0534
|
| 92 |
+
80 H31 -2.0096 0.0670 11.6401 H 1 L1W 0.0532
|
| 93 |
+
81 H32 -3.8128 1.1472 15.3703 H 1 L1W 0.0532
|
| 94 |
+
82 H33 -1.8607 0.2243 16.5713 H 1 L1W 0.0534
|
| 95 |
+
83 H34 4.4077 -0.3389 16.9108 H 1 L1W 0.2271
|
| 96 |
+
84 H35 1.1145 0.8131 13.6464 H 1 L1W 0.2133
|
| 97 |
+
85 H36 2.5192 4.1236 8.9013 H 1 L1W 0.2047
|
| 98 |
+
86 H37 -2.1015 7.1441 4.8732 H 1 L1W 0.2205
|
| 99 |
+
87 H38 3.2938 10.9152 3.7639 H 1 L1W 0.2207
|
| 100 |
+
88 H39 -3.9863 1.0559 11.8270 H 1 L1W 0.2469
|
| 101 |
+
@<TRIPOS>BOND
|
| 102 |
+
1 1 2 1
|
| 103 |
+
2 1 33 2
|
| 104 |
+
3 41 1 1
|
| 105 |
+
4 40 2 am
|
| 106 |
+
5 2 48 2
|
| 107 |
+
6 4 3 2
|
| 108 |
+
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@<TRIPOS>SUBSTRUCTURE
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1 L1W 1
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|
6s9x/6s9x_ligand.sdf
ADDED
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@@ -0,0 +1,188 @@
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| 1 |
+
6s9x_ligand
|
| 2 |
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-I-interpret-
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| 3 |
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88 94 0 0 0 0 0 0 0 0999 V2000
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| 48 |
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| 172 |
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| 176 |
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44 86 1 0 0 0
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45 87 1 0 0 0
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| 186 |
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49 88 1 0 0 0
|
| 187 |
+
M END
|
| 188 |
+
$$$$
|
6s9x/6s9x_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s9x/6s9x_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s9x/6s9x_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6s9x/6s9x_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,135 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6s9x_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 6.741 0.630 0.016 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 6.858 -0.761 -0.390 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 4.476 -1.130 0.279 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 4.377 0.122 0.641 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 3.334 -2.015 0.411 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 3.111 0.621 1.187 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 3.600 -3.244 1.022 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 2.618 -4.193 1.180 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 1.356 -3.889 0.712 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 1.081 -2.679 0.107 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 2.069 -1.732 -0.048 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 2.396 -0.015 2.179 1.00 0.00 C
|
| 14 |
+
HETATM 13 C13 UNL 1 1.207 0.500 2.654 1.00 0.00 C
|
| 15 |
+
HETATM 14 C14 UNL 1 0.666 1.673 2.168 1.00 0.00 C
|
| 16 |
+
HETATM 15 C15 UNL 1 1.380 2.316 1.171 1.00 0.00 C
|
| 17 |
+
HETATM 16 C16 UNL 1 2.570 1.801 0.695 1.00 0.00 C
|
| 18 |
+
HETATM 17 C17 UNL 1 -0.601 2.225 2.685 1.00 0.00 C
|
| 19 |
+
HETATM 18 C18 UNL 1 -1.813 1.879 0.610 1.00 0.00 C
|
| 20 |
+
HETATM 19 C19 UNL 1 -3.269 1.824 0.208 1.00 0.00 C
|
| 21 |
+
HETATM 20 C20 UNL 1 -4.068 0.739 0.821 1.00 0.00 C
|
| 22 |
+
HETATM 21 C21 UNL 1 -3.518 0.070 2.032 1.00 0.00 C
|
| 23 |
+
HETATM 22 C22 UNL 1 -2.097 0.398 2.354 1.00 0.00 C
|
| 24 |
+
HETATM 23 C23 UNL 1 -5.931 1.950 2.011 1.00 0.00 C
|
| 25 |
+
HETATM 24 C24 UNL 1 -7.643 1.549 0.716 1.00 0.00 C
|
| 26 |
+
HETATM 25 C25 UNL 1 -6.502 0.951 0.214 1.00 0.00 C
|
| 27 |
+
HETATM 26 C26 UNL 1 -8.871 1.439 0.068 1.00 0.00 C
|
| 28 |
+
HETATM 27 C27 UNL 1 -8.939 0.715 -1.101 1.00 0.00 C
|
| 29 |
+
HETATM 28 C28 UNL 1 -7.815 0.098 -1.641 1.00 0.00 C
|
| 30 |
+
HETATM 29 C29 UNL 1 -6.630 0.238 -0.961 1.00 0.00 C
|
| 31 |
+
HETATM 30 C30 UNL 1 -8.257 -2.018 -2.918 1.00 0.00 C
|
| 32 |
+
HETATM 31 C31 UNL 1 -8.380 -2.747 -4.218 1.00 0.00 C
|
| 33 |
+
HETATM 32 C32 UNL 1 -8.722 -4.190 -4.008 1.00 0.00 C
|
| 34 |
+
HETATM 33 C33 UNL 1 7.740 1.505 -0.033 1.00 0.00 C
|
| 35 |
+
HETATM 34 C34 UNL 1 9.087 1.250 -0.474 1.00 0.00 C
|
| 36 |
+
HETATM 35 C35 UNL 1 9.643 1.987 -1.517 1.00 0.00 C
|
| 37 |
+
HETATM 36 C36 UNL 1 10.940 1.814 -1.930 1.00 0.00 C
|
| 38 |
+
HETATM 37 C37 UNL 1 11.758 0.892 -1.323 1.00 0.00 C
|
| 39 |
+
HETATM 38 C38 UNL 1 11.223 0.159 -0.294 1.00 0.00 C
|
| 40 |
+
HETATM 39 C39 UNL 1 9.902 0.329 0.134 1.00 0.00 C
|
| 41 |
+
HETATM 40 N1 UNL 1 5.731 -1.613 -0.252 1.00 0.00 N
|
| 42 |
+
HETATM 41 N2 UNL 1 5.467 1.046 0.535 1.00 0.00 N
|
| 43 |
+
HETATM 42 N3 UNL 1 -1.782 1.791 2.040 1.00 0.00 N1+
|
| 44 |
+
HETATM 43 N4 UNL 1 -5.443 1.196 1.010 1.00 0.00 N
|
| 45 |
+
HETATM 44 N5 UNL 1 -7.245 2.168 1.847 1.00 0.00 N
|
| 46 |
+
HETATM 45 N6 UNL 1 -7.943 -0.638 -2.853 1.00 0.00 N
|
| 47 |
+
HETATM 46 O1 UNL 1 -8.437 -2.653 -1.848 1.00 0.00 O
|
| 48 |
+
HETATM 47 O2 UNL 1 -5.248 2.384 2.959 1.00 0.00 O
|
| 49 |
+
HETATM 48 O3 UNL 1 7.921 -1.221 -0.859 1.00 0.00 O
|
| 50 |
+
HETATM 49 O4 UNL 1 13.076 0.686 -1.713 1.00 0.00 O
|
| 51 |
+
HETATM 50 H1 UNL 1 4.605 -3.484 1.394 1.00 0.00 H
|
| 52 |
+
HETATM 51 H2 UNL 1 2.860 -5.131 1.657 1.00 0.00 H
|
| 53 |
+
HETATM 52 H3 UNL 1 0.592 -4.656 0.848 1.00 0.00 H
|
| 54 |
+
HETATM 53 H4 UNL 1 0.050 -2.516 -0.238 1.00 0.00 H
|
| 55 |
+
HETATM 54 H5 UNL 1 1.873 -0.801 -0.519 1.00 0.00 H
|
| 56 |
+
HETATM 55 H6 UNL 1 2.792 -0.943 2.599 1.00 0.00 H
|
| 57 |
+
HETATM 56 H7 UNL 1 0.670 -0.034 3.440 1.00 0.00 H
|
| 58 |
+
HETATM 57 H8 UNL 1 0.985 3.245 0.762 1.00 0.00 H
|
| 59 |
+
HETATM 58 H9 UNL 1 3.139 2.301 -0.090 1.00 0.00 H
|
| 60 |
+
HETATM 59 H10 UNL 1 -0.600 3.355 2.663 1.00 0.00 H
|
| 61 |
+
HETATM 60 H11 UNL 1 -0.733 1.993 3.783 1.00 0.00 H
|
| 62 |
+
HETATM 61 H12 UNL 1 -1.326 0.992 0.142 1.00 0.00 H
|
| 63 |
+
HETATM 62 H13 UNL 1 -1.398 2.832 0.238 1.00 0.00 H
|
| 64 |
+
HETATM 63 H14 UNL 1 -3.273 1.788 -0.922 1.00 0.00 H
|
| 65 |
+
HETATM 64 H15 UNL 1 -3.694 2.834 0.446 1.00 0.00 H
|
| 66 |
+
HETATM 65 H16 UNL 1 -4.145 -0.074 0.033 1.00 0.00 H
|
| 67 |
+
HETATM 66 H17 UNL 1 -4.132 0.330 2.924 1.00 0.00 H
|
| 68 |
+
HETATM 67 H18 UNL 1 -3.587 -1.057 1.978 1.00 0.00 H
|
| 69 |
+
HETATM 68 H19 UNL 1 -1.827 0.201 3.406 1.00 0.00 H
|
| 70 |
+
HETATM 69 H20 UNL 1 -1.410 -0.211 1.725 1.00 0.00 H
|
| 71 |
+
HETATM 70 H21 UNL 1 -9.727 1.928 0.509 1.00 0.00 H
|
| 72 |
+
HETATM 71 H22 UNL 1 -9.900 0.642 -1.587 1.00 0.00 H
|
| 73 |
+
HETATM 72 H23 UNL 1 -5.762 -0.255 -1.405 1.00 0.00 H
|
| 74 |
+
HETATM 73 H24 UNL 1 -7.376 -2.698 -4.693 1.00 0.00 H
|
| 75 |
+
HETATM 74 H25 UNL 1 -9.080 -2.229 -4.905 1.00 0.00 H
|
| 76 |
+
HETATM 75 H26 UNL 1 -9.810 -4.274 -3.843 1.00 0.00 H
|
| 77 |
+
HETATM 76 H27 UNL 1 -8.442 -4.734 -4.939 1.00 0.00 H
|
| 78 |
+
HETATM 77 H28 UNL 1 -8.124 -4.571 -3.156 1.00 0.00 H
|
| 79 |
+
HETATM 78 H29 UNL 1 7.485 2.530 0.305 1.00 0.00 H
|
| 80 |
+
HETATM 79 H30 UNL 1 8.997 2.707 -1.987 1.00 0.00 H
|
| 81 |
+
HETATM 80 H31 UNL 1 11.341 2.399 -2.738 1.00 0.00 H
|
| 82 |
+
HETATM 81 H32 UNL 1 11.845 -0.580 0.207 1.00 0.00 H
|
| 83 |
+
HETATM 82 H33 UNL 1 9.533 -0.261 0.970 1.00 0.00 H
|
| 84 |
+
HETATM 83 H34 UNL 1 5.764 -2.637 -0.533 1.00 0.00 H
|
| 85 |
+
HETATM 84 H35 UNL 1 5.342 2.040 0.838 1.00 0.00 H
|
| 86 |
+
HETATM 85 H36 UNL 1 -2.564 2.426 2.388 1.00 0.00 H
|
| 87 |
+
HETATM 86 H37 UNL 1 -7.900 2.712 2.451 1.00 0.00 H
|
| 88 |
+
HETATM 87 H38 UNL 1 -7.797 -0.128 -3.751 1.00 0.00 H
|
| 89 |
+
HETATM 88 H39 UNL 1 13.560 -0.193 -1.639 1.00 0.00 H
|
| 90 |
+
CONECT 1 2 33 33 41
|
| 91 |
+
CONECT 2 40 48 48
|
| 92 |
+
CONECT 3 4 4 5 40
|
| 93 |
+
CONECT 4 6 41
|
| 94 |
+
CONECT 5 7 7 11
|
| 95 |
+
CONECT 6 12 12 16
|
| 96 |
+
CONECT 7 8 50
|
| 97 |
+
CONECT 8 9 9 51
|
| 98 |
+
CONECT 9 10 52
|
| 99 |
+
CONECT 10 11 11 53
|
| 100 |
+
CONECT 11 54
|
| 101 |
+
CONECT 12 13 55
|
| 102 |
+
CONECT 13 14 14 56
|
| 103 |
+
CONECT 14 15 17
|
| 104 |
+
CONECT 15 16 16 57
|
| 105 |
+
CONECT 16 58
|
| 106 |
+
CONECT 17 42 59 60
|
| 107 |
+
CONECT 18 19 42 61 62
|
| 108 |
+
CONECT 19 20 63 64
|
| 109 |
+
CONECT 20 21 43 65
|
| 110 |
+
CONECT 21 22 66 67
|
| 111 |
+
CONECT 22 42 68 69
|
| 112 |
+
CONECT 23 43 44 47 47
|
| 113 |
+
CONECT 24 25 25 26 44
|
| 114 |
+
CONECT 25 29 43
|
| 115 |
+
CONECT 26 27 27 70
|
| 116 |
+
CONECT 27 28 71
|
| 117 |
+
CONECT 28 29 29 45
|
| 118 |
+
CONECT 29 72
|
| 119 |
+
CONECT 30 31 45 46 46
|
| 120 |
+
CONECT 31 32 73 74
|
| 121 |
+
CONECT 32 75 76 77
|
| 122 |
+
CONECT 33 34 78
|
| 123 |
+
CONECT 34 35 35 39
|
| 124 |
+
CONECT 35 36 79
|
| 125 |
+
CONECT 36 37 37 80
|
| 126 |
+
CONECT 37 38 49
|
| 127 |
+
CONECT 38 39 39 81
|
| 128 |
+
CONECT 39 82
|
| 129 |
+
CONECT 40 83
|
| 130 |
+
CONECT 41 84
|
| 131 |
+
CONECT 42 85
|
| 132 |
+
CONECT 44 86
|
| 133 |
+
CONECT 45 87
|
| 134 |
+
CONECT 49 88
|
| 135 |
+
END
|
6sen/6sen_ligand.mol2
ADDED
|
@@ -0,0 +1,567 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:51 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6sen_ligand
|
| 7 |
+
273 278 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 8.7330 -6.5410 22.9420 C.2 1 ACE 0.1751
|
| 14 |
+
2 O 9.6070 -6.6520 22.0680 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 9.0900 -6.0320 24.3390 C.3 1 ACE 0.0258
|
| 16 |
+
4 N 7.4470 -6.8420 22.7540 N.am 1 ACE -0.2656
|
| 17 |
+
5 CA 6.8840 -7.3480 21.4880 C.3 1 ACE 0.1334
|
| 18 |
+
6 C 7.1580 -6.3800 20.3090 C.2 1 ACE 0.2066
|
| 19 |
+
7 O 6.9130 -5.1770 20.4620 O.2 1 ACE -0.3942
|
| 20 |
+
8 CB 5.3660 -7.6710 21.6570 C.3 1 ACE -0.0062
|
| 21 |
+
9 CG1 4.6510 -7.8460 20.3160 C.3 1 ACE -0.0584
|
| 22 |
+
10 CG2 5.1590 -8.8980 22.5400 C.3 1 ACE -0.0584
|
| 23 |
+
11 N 7.6900 -6.8640 19.1490 N.am 1 ACE -0.2498
|
| 24 |
+
12 CA 7.9080 -5.9470 18.0120 C.3 1 ACE 0.1338
|
| 25 |
+
13 C 6.5760 -5.3360 17.5740 C.2 1 ACE 0.2041
|
| 26 |
+
14 O 5.5530 -6.0270 17.5920 O.2 1 ACE -0.3944
|
| 27 |
+
15 CB 8.5070 -6.8540 16.9270 C.3 1 ACE -0.0104
|
| 28 |
+
16 CG 8.0460 -8.2290 17.2840 C.3 1 ACE -0.0281
|
| 29 |
+
17 CD 8.0320 -8.2550 18.7850 C.3 1 ACE 0.0369
|
| 30 |
+
18 N 6.5860 -4.0370 17.2350 N.am 1 ACE -0.2637
|
| 31 |
+
19 CA 5.3960 -3.2770 16.8400 C.3 1 ACE 0.1317
|
| 32 |
+
20 C 4.5570 -3.9730 15.7520 C.2 1 ACE 0.2039
|
| 33 |
+
21 O 3.3340 -3.9760 15.8490 O.2 1 ACE -0.3944
|
| 34 |
+
22 CB 5.7610 -1.8390 16.4380 C.3 1 ACE -0.0034
|
| 35 |
+
23 CG 6.3510 -1.0100 17.5770 C.3 1 ACE -0.0024
|
| 36 |
+
24 SD 5.2670 -0.6570 18.9870 S.3 1 ACE -0.1639
|
| 37 |
+
25 CE 4.1440 0.5370 18.2650 C.3 1 ACE -0.0181
|
| 38 |
+
26 N 5.2300 -4.6220 14.7670 N.am 1 ACE -0.2637
|
| 39 |
+
27 CA 4.6150 -5.3390 13.6430 C.3 1 ACE 0.1311
|
| 40 |
+
28 C 3.5820 -6.4070 14.0430 C.2 1 ACE 0.2039
|
| 41 |
+
29 O 2.6330 -6.6370 13.2900 O.2 1 ACE -0.3944
|
| 42 |
+
30 CB 5.6940 -5.9480 12.7390 C.3 1 ACE -0.0092
|
| 43 |
+
31 CG 6.3200 -4.9390 11.7780 C.3 1 ACE -0.0156
|
| 44 |
+
32 CD 5.5450 -4.8320 10.4770 C.3 1 ACE 0.0627
|
| 45 |
+
33 NE 6.0950 -3.8000 9.5980 N.pl3 1 ACE -0.2723
|
| 46 |
+
34 CZ 5.5450 -3.4230 8.4480 C.cat 1 ACE 0.2882
|
| 47 |
+
35 NH1 6.1130 -2.4760 7.7140 N.pl3 1 ACE -0.2849
|
| 48 |
+
36 NH2 4.4160 -3.9830 8.0280 N.pl3 1 ACE -0.2849
|
| 49 |
+
37 N 3.7480 -7.0360 15.2210 N.am 1 ACE -0.2640
|
| 50 |
+
38 CA 2.8280 -8.0760 15.6940 C.3 1 ACE 0.1282
|
| 51 |
+
39 C 1.7730 -7.5480 16.6890 C.2 1 ACE 0.2036
|
| 52 |
+
40 O 1.0290 -8.3360 17.2760 O.2 1 ACE -0.3944
|
| 53 |
+
41 CB 3.6140 -9.2660 16.2730 C.3 1 ACE -0.0244
|
| 54 |
+
42 N 1.6750 -6.2280 16.8480 N.am 1 ACE -0.2637
|
| 55 |
+
43 CA 0.7080 -5.6440 17.7820 C.3 1 ACE 0.1311
|
| 56 |
+
44 C -0.6330 -5.3760 17.1010 C.2 1 ACE 0.2039
|
| 57 |
+
45 O -0.7030 -5.3480 15.8670 O.2 1 ACE -0.3944
|
| 58 |
+
46 CB 1.2840 -4.4070 18.5050 C.3 1 ACE -0.0092
|
| 59 |
+
47 CG 2.5180 -4.7610 19.3460 C.3 1 ACE -0.0156
|
| 60 |
+
48 CD 3.0790 -3.5750 20.1090 C.3 1 ACE 0.0627
|
| 61 |
+
49 NE 4.2710 -3.9490 20.8780 N.pl3 1 ACE -0.2723
|
| 62 |
+
50 CZ 4.7220 -3.2890 21.9390 C.cat 1 ACE 0.2882
|
| 63 |
+
51 NH1 4.0880 -2.2130 22.3770 N.pl3 1 ACE -0.2849
|
| 64 |
+
52 NH2 5.8000 -3.7160 22.5850 N.pl3 1 ACE -0.2849
|
| 65 |
+
53 N -1.6990 -5.2300 17.9070 N.am 1 ACE -0.2636
|
| 66 |
+
54 CA -3.0680 -4.9990 17.4270 C.3 1 ACE 0.1330
|
| 67 |
+
55 C -3.1950 -3.5490 16.9960 C.2 1 ACE 0.2040
|
| 68 |
+
56 O -3.7100 -2.7320 17.7500 O.2 1 ACE -0.3944
|
| 69 |
+
57 CB -4.1070 -5.3710 18.5120 C.3 1 ACE 0.0045
|
| 70 |
+
58 CG -4.2060 -6.8820 18.7880 C.3 1 ACE 0.0412
|
| 71 |
+
59 CD -5.3420 -7.2940 19.7030 C.2 1 ACE 0.1737
|
| 72 |
+
60 OE1 -6.0110 -6.4920 20.3600 O.2 1 ACE -0.3973
|
| 73 |
+
61 NE2 -5.6070 -8.5770 19.7510 N.am 1 ACE -0.3009
|
| 74 |
+
62 N -2.6630 -3.2110 15.8160 N.am 1 ACE -0.2637
|
| 75 |
+
63 CA -2.6430 -1.8050 15.3790 C.3 1 ACE 0.1314
|
| 76 |
+
64 C -3.3660 -1.6050 14.0520 C.2 1 ACE 0.2064
|
| 77 |
+
65 O -3.5350 -2.5740 13.3270 O.2 1 ACE -0.3942
|
| 78 |
+
66 CB -1.1870 -1.2780 15.2930 C.3 1 ACE -0.0101
|
| 79 |
+
67 CG -0.3890 -1.2620 16.6180 C.3 1 ACE -0.0425
|
| 80 |
+
68 CD1 1.1170 -1.1590 16.3500 C.3 1 ACE -0.0625
|
| 81 |
+
69 CD2 -0.8830 -0.1830 17.5550 C.3 1 ACE -0.0625
|
| 82 |
+
70 N -3.8620 -0.3880 13.7410 N.am 1 ACE -0.2498
|
| 83 |
+
71 CA -4.5050 -0.1780 12.4300 C.3 1 ACE 0.1338
|
| 84 |
+
72 C -3.5320 -0.4960 11.2840 C.2 1 ACE 0.2041
|
| 85 |
+
73 O -2.3140 -0.2920 11.4290 O.2 1 ACE -0.3944
|
| 86 |
+
74 CB -4.8070 1.3330 12.4110 C.3 1 ACE -0.0104
|
| 87 |
+
75 CG -4.6490 1.8080 13.7940 C.3 1 ACE -0.0281
|
| 88 |
+
76 CD -3.7050 0.8850 14.4800 C.3 1 ACE 0.0369
|
| 89 |
+
77 N -4.0850 -0.8860 10.1210 N.am 1 ACE -0.2640
|
| 90 |
+
78 CA -3.3510 -1.1560 8.8780 C.3 1 ACE 0.1282
|
| 91 |
+
79 C -2.5810 0.1240 8.4860 C.2 1 ACE 0.2037
|
| 92 |
+
80 O -1.4230 0.0420 8.0850 O.2 1 ACE -0.3944
|
| 93 |
+
81 CB -4.3250 -1.5110 7.7680 C.3 1 ACE -0.0244
|
| 94 |
+
82 N -3.2030 1.3060 8.6920 N.am 1 ACE -0.2616
|
| 95 |
+
83 CA -2.6140 2.6270 8.3650 C.3 1 ACE 0.1539
|
| 96 |
+
84 C -1.3140 2.9080 9.1020 C.2 1 ACE 0.2063
|
| 97 |
+
85 O -0.4970 3.7110 8.6130 O.2 1 ACE -0.3943
|
| 98 |
+
86 CB -3.6180 3.7330 8.6570 C.3 1 ACE 0.0843
|
| 99 |
+
87 OG -3.8600 3.8030 10.0490 O.3 1 ACE -0.3903
|
| 100 |
+
88 N -1.1050 2.2460 10.2710 N.am 1 ACE -0.2619
|
| 101 |
+
89 CA 0.1150 2.4150 11.0730 C.3 1 ACE 0.1404
|
| 102 |
+
90 C 1.3910 2.0480 10.2820 C.2 1 ACE 0.2060
|
| 103 |
+
91 O 2.4630 2.5850 10.5610 O.2 1 ACE -0.3942
|
| 104 |
+
92 CB -0.0100 1.6230 12.3730 C.3 1 ACE 0.0214
|
| 105 |
+
93 CG 0.9190 2.0220 13.4980 C.ar 1 ACE -0.0386
|
| 106 |
+
94 CD1 0.5460 2.9990 14.4140 C.ar 1 ACE -0.0601
|
| 107 |
+
95 CD2 2.1470 1.3910 13.6660 C.ar 1 ACE -0.0601
|
| 108 |
+
96 CE1 1.3720 3.3160 15.4950 C.ar 1 ACE -0.0686
|
| 109 |
+
97 CE2 2.9830 1.7210 14.7360 C.ar 1 ACE -0.0686
|
| 110 |
+
98 CZ 2.5820 2.6710 15.6540 C.ar 1 ACE -0.0687
|
| 111 |
+
99 N 1.2430 1.1890 9.2630 N.am 1 ACE -0.2625
|
| 112 |
+
100 CA 2.3430 0.6990 8.4280 C.3 1 ACE 0.1352
|
| 113 |
+
101 C 2.2840 1.2370 6.9940 C.2 1 ACE 0.2052
|
| 114 |
+
102 O 2.9910 0.7320 6.1080 O.2 1 ACE -0.3942
|
| 115 |
+
103 CB 2.3670 -0.8490 8.4510 C.3 1 ACE 0.0042
|
| 116 |
+
104 CG 2.3910 -1.4060 9.8460 C.2 1 ACE -0.0418
|
| 117 |
+
105 CD1 1.3600 -2.0180 10.5040 C.2 1 ACE 0.0167
|
| 118 |
+
106 CD2 3.4240 -1.2110 10.8120 C.ar 1 ACE -0.0214
|
| 119 |
+
107 NE1 1.7190 -2.2770 11.8080 N.pl3 1 ACE -0.2890
|
| 120 |
+
108 CE2 2.9780 -1.7770 12.0270 C.ar 1 ACE 0.0603
|
| 121 |
+
109 CE3 4.6940 -0.6030 10.7700 C.ar 1 ACE -0.0747
|
| 122 |
+
110 CZ2 3.7810 -1.8140 13.1680 C.ar 1 ACE -0.0443
|
| 123 |
+
111 CZ3 5.4920 -0.6410 11.9010 C.ar 1 ACE -0.0792
|
| 124 |
+
112 CH2 5.0480 -1.2680 13.0740 C.ar 1 ACE -0.0768
|
| 125 |
+
113 N 1.4360 2.2560 6.7710 N.am 1 ACE -0.2635
|
| 126 |
+
114 CA 1.2020 2.8540 5.4540 C.3 1 ACE 0.1325
|
| 127 |
+
115 C 1.5330 4.3350 5.5150 C.2 1 ACE 0.2040
|
| 128 |
+
116 O 0.6560 5.1810 5.7560 O.2 1 ACE -0.3944
|
| 129 |
+
117 CB -0.2680 2.6490 5.0200 C.3 1 ACE -0.0008
|
| 130 |
+
118 CG -0.7270 1.1930 5.0820 C.3 1 ACE 0.0044
|
| 131 |
+
119 CD -2.1840 0.8930 4.7680 C.2 1 ACE 0.0350
|
| 132 |
+
120 OE1 -3.0680 1.7300 5.0710 O.co2 1 ACE -0.5690
|
| 133 |
+
121 OE2 -2.4440 -0.2160 4.2500 O.co2 1 ACE -0.5690
|
| 134 |
+
122 N 2.7950 4.6540 5.2550 N.am 1 ACE -0.2636
|
| 135 |
+
123 CA 3.1830 6.0720 5.2780 C.3 1 ACE 0.1327
|
| 136 |
+
124 C 2.3010 6.8330 4.2610 C.2 1 ACE 0.2065
|
| 137 |
+
125 O 2.1820 6.3700 3.1120 O.2 1 ACE -0.3942
|
| 138 |
+
126 CB 4.6490 6.2300 4.8820 C.3 1 ACE -0.0008
|
| 139 |
+
127 CG 5.0870 7.6860 4.9110 C.3 1 ACE 0.0044
|
| 140 |
+
128 CD 6.5620 7.9800 4.7020 C.2 1 ACE 0.0350
|
| 141 |
+
129 OE1 6.9390 9.1670 4.8390 O.co2 1 ACE -0.5690
|
| 142 |
+
130 OE2 7.3390 7.0440 4.4020 O.co2 1 ACE -0.5690
|
| 143 |
+
131 N 1.6750 7.9680 4.6600 N.am 1 ACE -0.2498
|
| 144 |
+
132 CA 0.9050 8.7700 3.6950 C.3 1 ACE 0.1334
|
| 145 |
+
133 C 1.7690 9.2070 2.5070 C.2 1 ACE 0.1994
|
| 146 |
+
134 O 2.9880 9.3610 2.6440 O.2 1 ACE -0.3947
|
| 147 |
+
135 CB 0.5030 10.0060 4.5220 C.3 1 ACE -0.0104
|
| 148 |
+
136 CG 0.4880 9.5240 5.9340 C.3 1 ACE -0.0281
|
| 149 |
+
137 CD 1.6910 8.6210 5.9850 C.3 1 ACE 0.0369
|
| 150 |
+
138 N 1.1640 9.2740 1.3110 N.am 1 ACE -0.2990
|
| 151 |
+
139 H1 8.1841 -6.0062 24.9624 H 1 ACE 0.0467
|
| 152 |
+
140 H2 9.5120 -5.0190 24.2634 H 1 ACE 0.0467
|
| 153 |
+
141 H3 9.8306 -6.7046 24.7962 H 1 ACE 0.0467
|
| 154 |
+
142 H4 6.8218 -6.7159 23.5242 H 1 ACE 0.1883
|
| 155 |
+
143 H5 7.3954 -8.2934 21.2542 H 1 ACE 0.0803
|
| 156 |
+
144 H6 4.9041 -6.8122 22.1660 H 1 ACE 0.0343
|
| 157 |
+
145 H7 3.5890 -8.0710 20.4934 H 1 ACE 0.0234
|
| 158 |
+
146 H8 5.1133 -8.6745 19.7593 H 1 ACE 0.0234
|
| 159 |
+
147 H9 4.7365 -6.9184 19.7311 H 1 ACE 0.0234
|
| 160 |
+
148 H10 5.6800 -8.7525 23.4978 H 1 ACE 0.0234
|
| 161 |
+
149 H11 5.5638 -9.7867 22.0337 H 1 ACE 0.0234
|
| 162 |
+
150 H12 4.0840 -9.0394 22.7252 H 1 ACE 0.0234
|
| 163 |
+
151 H13 8.6102 -5.1435 18.2790 H 1 ACE 0.0802
|
| 164 |
+
152 H14 9.6055 -6.7983 16.9380 H 1 ACE 0.0313
|
| 165 |
+
153 H15 8.1352 -6.5664 15.9325 H 1 ACE 0.0313
|
| 166 |
+
154 H16 8.7418 -8.9847 16.8905 H 1 ACE 0.0287
|
| 167 |
+
155 H17 7.0382 -8.4151 16.8845 H 1 ACE 0.0287
|
| 168 |
+
156 H18 7.2730 -8.9577 19.1593 H 1 ACE 0.0524
|
| 169 |
+
157 H19 9.0186 -8.5347 19.1829 H 1 ACE 0.0524
|
| 170 |
+
158 H20 7.4627 -3.5562 17.2531 H 1 ACE 0.1883
|
| 171 |
+
159 H21 4.7566 -3.2084 17.7324 H 1 ACE 0.0800
|
| 172 |
+
160 H22 4.8498 -1.3373 16.0802 H 1 ACE 0.0320
|
| 173 |
+
161 H23 6.4990 -1.8836 15.6235 H 1 ACE 0.0320
|
| 174 |
+
162 H24 6.6702 -0.0458 17.1546 H 1 ACE 0.0378
|
| 175 |
+
163 H25 7.2286 -1.5508 17.9607 H 1 ACE 0.0378
|
| 176 |
+
164 H26 3.4091 0.8525 19.0202 H 1 ACE 0.0340
|
| 177 |
+
165 H27 3.6204 0.0793 17.4127 H 1 ACE 0.0340
|
| 178 |
+
166 H28 4.7127 1.4126 17.9187 H 1 ACE 0.0340
|
| 179 |
+
167 H29 6.2290 -4.6106 14.8110 H 1 ACE 0.1883
|
| 180 |
+
168 H30 4.0744 -4.5868 13.0497 H 1 ACE 0.0800
|
| 181 |
+
169 H31 5.2385 -6.7562 12.1480 H 1 ACE 0.0313
|
| 182 |
+
170 H32 6.4892 -6.3628 13.3758 H 1 ACE 0.0313
|
| 183 |
+
171 H33 7.3492 -5.2553 11.5526 H 1 ACE 0.0301
|
| 184 |
+
172 H34 6.3376 -3.9516 12.2625 H 1 ACE 0.0301
|
| 185 |
+
173 H35 4.4983 -4.5833 10.7059 H 1 ACE 0.0689
|
| 186 |
+
174 H36 5.5865 -5.8007 9.9575 H 1 ACE 0.0689
|
| 187 |
+
175 H37 6.9664 -3.3346 9.8896 H 1 ACE 0.2642
|
| 188 |
+
176 H38 5.6832 -2.1872 6.8236 H 1 ACE 0.2615
|
| 189 |
+
177 H39 6.9841 -2.0292 8.0342 H 1 ACE 0.2615
|
| 190 |
+
178 H40 3.9662 -4.7195 8.5902 H 1 ACE 0.2615
|
| 191 |
+
179 H41 3.9904 -3.6807 7.1401 H 1 ACE 0.2615
|
| 192 |
+
180 H42 4.5274 -6.7852 15.7952 H 1 ACE 0.1883
|
| 193 |
+
181 H43 2.2786 -8.4437 14.8149 H 1 ACE 0.0797
|
| 194 |
+
182 H44 2.9097 -10.0354 16.6224 H 1 ACE 0.0277
|
| 195 |
+
183 H45 4.2303 -8.9226 17.1170 H 1 ACE 0.0277
|
| 196 |
+
184 H46 4.2636 -9.6905 15.4934 H 1 ACE 0.0277
|
| 197 |
+
185 H47 2.2727 -5.6247 16.3199 H 1 ACE 0.1883
|
| 198 |
+
186 H48 0.5193 -6.3994 18.5590 H 1 ACE 0.0800
|
| 199 |
+
187 H49 0.5107 -3.9890 19.1662 H 1 ACE 0.0313
|
| 200 |
+
188 H50 1.5690 -3.6560 17.7535 H 1 ACE 0.0313
|
| 201 |
+
189 H51 3.2997 -5.1471 18.6753 H 1 ACE 0.0301
|
| 202 |
+
190 H52 2.2369 -5.5410 20.0689 H 1 ACE 0.0301
|
| 203 |
+
191 H53 2.3108 -3.1982 20.8003 H 1 ACE 0.0689
|
| 204 |
+
192 H54 3.3482 -2.7840 19.3936 H 1 ACE 0.0689
|
| 205 |
+
193 H55 4.7951 -4.7819 20.5739 H 1 ACE 0.2642
|
| 206 |
+
194 H56 4.4427 -1.7056 23.2002 H 1 ACE 0.2615
|
| 207 |
+
195 H57 3.2399 -1.8830 21.8947 H 1 ACE 0.2615
|
| 208 |
+
196 H58 6.3016 -4.5523 22.2534 H 1 ACE 0.2615
|
| 209 |
+
197 H59 6.1350 -3.2111 23.4179 H 1 ACE 0.2615
|
| 210 |
+
198 H60 -1.5508 -5.2819 18.8946 H 1 ACE 0.1883
|
| 211 |
+
199 H61 -3.2464 -5.6400 16.5510 H 1 ACE 0.0801
|
| 212 |
+
200 H62 -5.0941 -5.0135 18.1836 H 1 ACE 0.0337
|
| 213 |
+
201 H63 -3.8267 -4.8656 19.4479 H 1 ACE 0.0337
|
| 214 |
+
202 H64 -3.2617 -7.2071 19.2491 H 1 ACE 0.0504
|
| 215 |
+
203 H65 -4.3400 -7.3965 17.8251 H 1 ACE 0.0504
|
| 216 |
+
204 H66 -6.3450 -8.9136 20.3358 H 1 ACE 0.1814
|
| 217 |
+
205 H67 -5.0711 -9.2191 19.2028 H 1 ACE 0.1814
|
| 218 |
+
206 H68 -2.2756 -3.9192 15.2257 H 1 ACE 0.1883
|
| 219 |
+
207 H69 -3.1728 -1.2126 16.1395 H 1 ACE 0.0800
|
| 220 |
+
208 H70 -1.2248 -0.2471 14.9112 H 1 ACE 0.0315
|
| 221 |
+
209 H71 -0.6413 -1.9133 14.5799 H 1 ACE 0.0315
|
| 222 |
+
210 H72 -0.5644 -2.2264 17.1170 H 1 ACE 0.0298
|
| 223 |
+
211 H73 1.6598 -1.1496 17.3067 H 1 ACE 0.0232
|
| 224 |
+
212 H74 1.3288 -0.2307 15.7991 H 1 ACE 0.0232
|
| 225 |
+
213 H75 1.4430 -2.0228 15.7520 H 1 ACE 0.0232
|
| 226 |
+
214 H76 -1.9650 -0.3020 17.7132 H 1 ACE 0.0232
|
| 227 |
+
215 H77 -0.6834 0.8049 17.1144 H 1 ACE 0.0232
|
| 228 |
+
216 H78 -0.3601 -0.2670 18.5191 H 1 ACE 0.0232
|
| 229 |
+
217 H79 -5.4208 -0.7794 12.3326 H 1 ACE 0.0802
|
| 230 |
+
218 H80 -5.8354 1.5106 12.0634 H 1 ACE 0.0313
|
| 231 |
+
219 H81 -4.1006 1.8534 11.7475 H 1 ACE 0.0313
|
| 232 |
+
220 H82 -5.6219 1.7995 14.3073 H 1 ACE 0.0287
|
| 233 |
+
221 H83 -4.2424 2.8301 13.7957 H 1 ACE 0.0287
|
| 234 |
+
222 H84 -2.6718 1.2557 14.4082 H 1 ACE 0.0524
|
| 235 |
+
223 H85 -3.9773 0.7606 15.5385 H 1 ACE 0.0524
|
| 236 |
+
224 H86 -5.0781 -1.0016 10.1014 H 1 ACE 0.1883
|
| 237 |
+
225 H87 -2.6469 -1.9869 9.0325 H 1 ACE 0.0797
|
| 238 |
+
226 H88 -3.7674 -1.7116 6.8412 H 1 ACE 0.0277
|
| 239 |
+
227 H89 -5.0171 -0.6717 7.6051 H 1 ACE 0.0277
|
| 240 |
+
228 H90 -4.8958 -2.4069 8.0536 H 1 ACE 0.0277
|
| 241 |
+
229 H91 -4.1199 1.2886 9.0908 H 1 ACE 0.1884
|
| 242 |
+
230 H92 -2.3947 2.6351 7.2871 H 1 ACE 0.0823
|
| 243 |
+
231 H93 -4.5608 3.5186 8.1325 H 1 ACE 0.0606
|
| 244 |
+
232 H94 -3.2144 4.6947 8.3074 H 1 ACE 0.0606
|
| 245 |
+
233 H95 -3.0458 3.9888 10.5019 H 1 ACE 0.2097
|
| 246 |
+
234 H96 -1.8108 1.6179 10.5988 H 1 ACE 0.1885
|
| 247 |
+
235 H97 0.1941 3.4795 11.3385 H 1 ACE 0.0823
|
| 248 |
+
236 H98 0.1824 0.5654 12.1399 H 1 ACE 0.0474
|
| 249 |
+
237 H99 -1.0422 1.7367 12.7357 H 1 ACE 0.0474
|
| 250 |
+
238 H100 -0.3960 3.5204 14.2880 H 1 ACE 0.0557
|
| 251 |
+
239 H101 2.4599 0.6328 12.9572 H 1 ACE 0.0557
|
| 252 |
+
240 H102 1.0623 4.0696 16.2100 H 1 ACE 0.0599
|
| 253 |
+
241 H103 3.9443 1.2321 14.8450 H 1 ACE 0.0599
|
| 254 |
+
242 H104 3.2171 2.9103 16.4993 H 1 ACE 0.0559
|
| 255 |
+
243 H105 0.3205 0.8610 9.0594 H 1 ACE 0.1884
|
| 256 |
+
244 H106 3.2831 1.0575 8.8726 H 1 ACE 0.0815
|
| 257 |
+
245 H107 3.2647 -1.1954 7.9180 H 1 ACE 0.0397
|
| 258 |
+
246 H108 1.4687 -1.2229 7.9379 H 1 ACE 0.0397
|
| 259 |
+
247 H109 0.3960 -2.2645 10.0614 H 1 ACE 0.0795
|
| 260 |
+
248 H110 1.1382 -2.7656 12.5043 H 1 ACE 0.2216
|
| 261 |
+
249 H111 5.0409 -0.1135 9.8672 H 1 ACE 0.0540
|
| 262 |
+
250 H112 3.4250 -2.2539 14.0926 H 1 ACE 0.0541
|
| 263 |
+
251 H113 6.4728 -0.1800 11.8793 H 1 ACE 0.0510
|
| 264 |
+
252 H114 5.7138 -1.3261 13.9275 H 1 ACE 0.0530
|
| 265 |
+
253 H115 0.9343 2.6286 7.5516 H 1 ACE 0.1883
|
| 266 |
+
254 H116 1.8596 2.3689 4.7177 H 1 ACE 0.0801
|
| 267 |
+
255 H117 -0.3777 3.0043 3.9848 H 1 ACE 0.0330
|
| 268 |
+
256 H118 -0.9126 3.2452 5.6826 H 1 ACE 0.0330
|
| 269 |
+
257 H119 -0.5303 0.8305 6.1017 H 1 ACE 0.0433
|
| 270 |
+
258 H120 -0.1140 0.6254 4.3664 H 1 ACE 0.0433
|
| 271 |
+
259 H121 3.4682 3.9442 5.0477 H 1 ACE 0.1883
|
| 272 |
+
260 H122 3.0293 6.4811 6.2874 H 1 ACE 0.0801
|
| 273 |
+
261 H123 4.7875 5.8366 3.8641 H 1 ACE 0.0330
|
| 274 |
+
262 H124 5.2716 5.6567 5.5846 H 1 ACE 0.0330
|
| 275 |
+
263 H125 4.8057 8.0950 5.8926 H 1 ACE 0.0433
|
| 276 |
+
264 H126 4.5312 8.2128 4.1213 H 1 ACE 0.0433
|
| 277 |
+
265 H127 0.0237 8.2195 3.3340 H 1 ACE 0.0802
|
| 278 |
+
266 H128 -0.4927 10.3660 4.2238 H 1 ACE 0.0313
|
| 279 |
+
267 H129 1.2383 10.8143 4.3952 H 1 ACE 0.0313
|
| 280 |
+
268 H130 -0.4354 8.9682 6.1542 H 1 ACE 0.0287
|
| 281 |
+
269 H131 0.5895 10.3610 6.6405 H 1 ACE 0.0287
|
| 282 |
+
270 H132 2.6145 9.2011 6.1284 H 1 ACE 0.0524
|
| 283 |
+
271 H133 1.5945 7.8797 6.7919 H 1 ACE 0.0524
|
| 284 |
+
272 H134 1.6828 9.5538 0.5032 H 1 ACE 0.1815
|
| 285 |
+
273 H135 0.1944 9.0441 1.2276 H 1 ACE 0.1815
|
| 286 |
+
@<TRIPOS>BOND
|
| 287 |
+
1 1 2 2
|
| 288 |
+
2 1 3 1
|
| 289 |
+
3 1 4 am
|
| 290 |
+
4 4 5 1
|
| 291 |
+
5 5 6 1
|
| 292 |
+
6 5 8 1
|
| 293 |
+
7 6 7 2
|
| 294 |
+
8 6 11 am
|
| 295 |
+
9 8 9 1
|
| 296 |
+
10 8 10 1
|
| 297 |
+
11 11 12 1
|
| 298 |
+
12 11 17 1
|
| 299 |
+
13 12 13 1
|
| 300 |
+
14 12 15 1
|
| 301 |
+
15 13 14 2
|
| 302 |
+
16 13 18 am
|
| 303 |
+
17 15 16 1
|
| 304 |
+
18 16 17 1
|
| 305 |
+
19 18 19 1
|
| 306 |
+
20 19 20 1
|
| 307 |
+
21 19 22 1
|
| 308 |
+
22 20 21 2
|
| 309 |
+
23 20 26 am
|
| 310 |
+
24 22 23 1
|
| 311 |
+
25 23 24 1
|
| 312 |
+
26 24 25 1
|
| 313 |
+
27 26 27 1
|
| 314 |
+
28 27 28 1
|
| 315 |
+
29 27 30 1
|
| 316 |
+
30 28 29 2
|
| 317 |
+
31 28 37 am
|
| 318 |
+
32 30 31 1
|
| 319 |
+
33 31 32 1
|
| 320 |
+
34 32 33 1
|
| 321 |
+
35 33 34 ar
|
| 322 |
+
36 34 35 ar
|
| 323 |
+
37 34 36 ar
|
| 324 |
+
38 37 38 1
|
| 325 |
+
39 38 39 1
|
| 326 |
+
40 38 41 1
|
| 327 |
+
41 39 40 2
|
| 328 |
+
42 39 42 am
|
| 329 |
+
43 42 43 1
|
| 330 |
+
44 43 44 1
|
| 331 |
+
45 43 46 1
|
| 332 |
+
46 44 45 2
|
| 333 |
+
47 44 53 am
|
| 334 |
+
48 46 47 1
|
| 335 |
+
49 47 48 1
|
| 336 |
+
50 48 49 1
|
| 337 |
+
51 49 50 ar
|
| 338 |
+
52 50 51 ar
|
| 339 |
+
53 50 52 ar
|
| 340 |
+
54 53 54 1
|
| 341 |
+
55 54 55 1
|
| 342 |
+
56 54 57 1
|
| 343 |
+
57 55 56 2
|
| 344 |
+
58 55 62 am
|
| 345 |
+
59 57 58 1
|
| 346 |
+
60 58 59 1
|
| 347 |
+
61 59 60 2
|
| 348 |
+
62 59 61 am
|
| 349 |
+
63 62 63 1
|
| 350 |
+
64 63 64 1
|
| 351 |
+
65 63 66 1
|
| 352 |
+
66 64 65 2
|
| 353 |
+
67 64 70 am
|
| 354 |
+
68 66 67 1
|
| 355 |
+
69 67 68 1
|
| 356 |
+
70 67 69 1
|
| 357 |
+
71 70 71 1
|
| 358 |
+
72 70 76 1
|
| 359 |
+
73 71 72 1
|
| 360 |
+
74 71 74 1
|
| 361 |
+
75 72 73 2
|
| 362 |
+
76 72 77 am
|
| 363 |
+
77 74 75 1
|
| 364 |
+
78 75 76 1
|
| 365 |
+
79 77 78 1
|
| 366 |
+
80 78 79 1
|
| 367 |
+
81 78 81 1
|
| 368 |
+
82 79 80 2
|
| 369 |
+
83 79 82 am
|
| 370 |
+
84 82 83 1
|
| 371 |
+
85 83 84 1
|
| 372 |
+
86 83 86 1
|
| 373 |
+
87 84 85 2
|
| 374 |
+
88 84 88 am
|
| 375 |
+
89 86 87 1
|
| 376 |
+
90 88 89 1
|
| 377 |
+
91 89 90 1
|
| 378 |
+
92 89 92 1
|
| 379 |
+
93 90 91 2
|
| 380 |
+
94 90 99 am
|
| 381 |
+
95 92 93 1
|
| 382 |
+
96 93 94 ar
|
| 383 |
+
97 93 95 ar
|
| 384 |
+
98 94 96 ar
|
| 385 |
+
99 95 97 ar
|
| 386 |
+
100 96 98 ar
|
| 387 |
+
101 97 98 ar
|
| 388 |
+
102 99 100 1
|
| 389 |
+
103 100 101 1
|
| 390 |
+
104 100 103 1
|
| 391 |
+
105 101 102 2
|
| 392 |
+
106 101 113 am
|
| 393 |
+
107 103 104 1
|
| 394 |
+
108 104 105 2
|
| 395 |
+
109 104 106 1
|
| 396 |
+
110 105 107 1
|
| 397 |
+
111 106 108 ar
|
| 398 |
+
112 106 109 ar
|
| 399 |
+
113 107 108 1
|
| 400 |
+
114 108 110 ar
|
| 401 |
+
115 109 111 ar
|
| 402 |
+
116 110 112 ar
|
| 403 |
+
117 111 112 ar
|
| 404 |
+
118 113 114 1
|
| 405 |
+
119 114 115 1
|
| 406 |
+
120 114 117 1
|
| 407 |
+
121 115 116 2
|
| 408 |
+
122 115 122 am
|
| 409 |
+
123 117 118 1
|
| 410 |
+
124 118 119 1
|
| 411 |
+
125 119 120 ar
|
| 412 |
+
126 119 121 ar
|
| 413 |
+
127 122 123 1
|
| 414 |
+
128 123 124 1
|
| 415 |
+
129 123 126 1
|
| 416 |
+
130 124 125 2
|
| 417 |
+
131 124 131 am
|
| 418 |
+
132 126 127 1
|
| 419 |
+
133 127 128 1
|
| 420 |
+
134 128 129 ar
|
| 421 |
+
135 128 130 ar
|
| 422 |
+
136 131 132 1
|
| 423 |
+
137 131 137 1
|
| 424 |
+
138 132 133 1
|
| 425 |
+
139 132 135 1
|
| 426 |
+
140 133 134 2
|
| 427 |
+
141 133 138 am
|
| 428 |
+
142 135 136 1
|
| 429 |
+
143 136 137 1
|
| 430 |
+
144 3 139 1
|
| 431 |
+
145 3 140 1
|
| 432 |
+
146 3 141 1
|
| 433 |
+
147 4 142 1
|
| 434 |
+
148 5 143 1
|
| 435 |
+
149 8 144 1
|
| 436 |
+
150 9 145 1
|
| 437 |
+
151 9 146 1
|
| 438 |
+
152 9 147 1
|
| 439 |
+
153 10 148 1
|
| 440 |
+
154 10 149 1
|
| 441 |
+
155 10 150 1
|
| 442 |
+
156 12 151 1
|
| 443 |
+
157 15 152 1
|
| 444 |
+
158 15 153 1
|
| 445 |
+
159 16 154 1
|
| 446 |
+
160 16 155 1
|
| 447 |
+
161 17 156 1
|
| 448 |
+
162 17 157 1
|
| 449 |
+
163 18 158 1
|
| 450 |
+
164 19 159 1
|
| 451 |
+
165 22 160 1
|
| 452 |
+
166 22 161 1
|
| 453 |
+
167 23 162 1
|
| 454 |
+
168 23 163 1
|
| 455 |
+
169 25 164 1
|
| 456 |
+
170 25 165 1
|
| 457 |
+
171 25 166 1
|
| 458 |
+
172 26 167 1
|
| 459 |
+
173 27 168 1
|
| 460 |
+
174 30 169 1
|
| 461 |
+
175 30 170 1
|
| 462 |
+
176 31 171 1
|
| 463 |
+
177 31 172 1
|
| 464 |
+
178 32 173 1
|
| 465 |
+
179 32 174 1
|
| 466 |
+
180 33 175 1
|
| 467 |
+
181 35 176 1
|
| 468 |
+
182 35 177 1
|
| 469 |
+
183 36 178 1
|
| 470 |
+
184 36 179 1
|
| 471 |
+
185 37 180 1
|
| 472 |
+
186 38 181 1
|
| 473 |
+
187 41 182 1
|
| 474 |
+
188 41 183 1
|
| 475 |
+
189 41 184 1
|
| 476 |
+
190 42 185 1
|
| 477 |
+
191 43 186 1
|
| 478 |
+
192 46 187 1
|
| 479 |
+
193 46 188 1
|
| 480 |
+
194 47 189 1
|
| 481 |
+
195 47 190 1
|
| 482 |
+
196 48 191 1
|
| 483 |
+
197 48 192 1
|
| 484 |
+
198 49 193 1
|
| 485 |
+
199 51 194 1
|
| 486 |
+
200 51 195 1
|
| 487 |
+
201 52 196 1
|
| 488 |
+
202 52 197 1
|
| 489 |
+
203 53 198 1
|
| 490 |
+
204 54 199 1
|
| 491 |
+
205 57 200 1
|
| 492 |
+
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6sen/6sen_ligand.sdf
ADDED
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@@ -0,0 +1,555 @@
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| 1 |
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6sen_ligand
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66 67 1 0 0 0
|
| 345 |
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|
| 346 |
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|
| 347 |
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| 348 |
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| 349 |
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| 350 |
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| 351 |
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|
| 352 |
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| 353 |
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| 355 |
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| 356 |
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| 358 |
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| 359 |
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| 360 |
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| 361 |
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| 362 |
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| 363 |
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|
| 364 |
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84 88 1 0 0 0
|
| 365 |
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86 87 1 0 0 0
|
| 366 |
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88 89 1 0 0 0
|
| 367 |
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89 90 1 0 0 0
|
| 368 |
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89 92 1 0 0 0
|
| 369 |
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90 91 2 0 0 0
|
| 370 |
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90 99 1 0 0 0
|
| 371 |
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92 93 1 0 0 0
|
| 372 |
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93 94 4 0 0 0
|
| 373 |
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|
| 374 |
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|
| 375 |
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|
| 376 |
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|
| 377 |
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| 378 |
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|
| 379 |
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| 380 |
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| 381 |
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| 382 |
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| 383 |
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| 384 |
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| 385 |
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| 386 |
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| 387 |
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| 388 |
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|
| 389 |
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|
| 390 |
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| 391 |
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|
| 392 |
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|
| 393 |
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| 394 |
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|
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| 506 |
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| 507 |
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| 508 |
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| 509 |
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| 510 |
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| 511 |
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| 512 |
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| 513 |
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| 514 |
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| 515 |
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| 516 |
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|
| 517 |
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|
| 518 |
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|
| 519 |
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|
| 520 |
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|
| 521 |
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|
| 522 |
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|
| 523 |
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|
| 524 |
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|
| 525 |
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103244 1 0 0 0
|
| 526 |
+
105245 1 0 0 0
|
| 527 |
+
109246 1 0 0 0
|
| 528 |
+
110247 1 0 0 0
|
| 529 |
+
111248 1 0 0 0
|
| 530 |
+
112249 1 0 0 0
|
| 531 |
+
113250 1 0 0 0
|
| 532 |
+
114251 1 0 0 0
|
| 533 |
+
117252 1 0 0 0
|
| 534 |
+
117253 1 0 0 0
|
| 535 |
+
118254 1 0 0 0
|
| 536 |
+
118255 1 0 0 0
|
| 537 |
+
120256 1 0 0 0
|
| 538 |
+
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|
| 539 |
+
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|
| 540 |
+
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|
| 541 |
+
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|
| 542 |
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|
| 543 |
+
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|
| 544 |
+
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|
| 545 |
+
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|
| 546 |
+
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|
| 547 |
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|
| 548 |
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|
| 549 |
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|
| 550 |
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|
| 551 |
+
137270 1 0 0 0
|
| 552 |
+
138271 1 0 0 0
|
| 553 |
+
138272 1 0 0 0
|
| 554 |
+
M END
|
| 555 |
+
$$$$
|
6sen/6sen_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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6sen/6sen_protein_esmfold_aligned_tr_fix.pdb
ADDED
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See raw diff
|
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6sen/6sen_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
6sen/6sen_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,391 @@
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|
| 1 |
+
COMPND 6sen_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -4.112 -2.309 6.229 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 -3.542 -3.217 5.631 1.00 0.00 O
|
| 4 |
+
HETATM 3 C2 UNL 1 -3.392 -1.310 7.100 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 -5.470 -2.102 6.163 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 -6.348 -3.047 5.500 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -6.453 -2.997 3.949 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 -6.812 -4.023 3.346 1.00 0.00 O
|
| 9 |
+
HETATM 8 C5 UNL 1 -7.750 -3.038 6.178 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 -8.632 -1.854 5.781 1.00 0.00 C
|
| 11 |
+
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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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| 198 |
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| 199 |
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| 202 |
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| 203 |
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| 204 |
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| 205 |
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| 206 |
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| 207 |
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| 209 |
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HETATM 208 H70 UNL 1 3.440 -1.372 8.227 1.00 0.00 H
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| 210 |
+
HETATM 209 H71 UNL 1 2.565 -2.698 7.490 1.00 0.00 H
|
| 211 |
+
HETATM 210 H72 UNL 1 4.291 -2.268 5.449 1.00 0.00 H
|
| 212 |
+
HETATM 211 H73 UNL 1 6.536 -1.673 6.318 1.00 0.00 H
|
| 213 |
+
HETATM 212 H74 UNL 1 5.445 -0.303 6.546 1.00 0.00 H
|
| 214 |
+
HETATM 213 H75 UNL 1 5.862 -1.349 7.921 1.00 0.00 H
|
| 215 |
+
HETATM 214 H76 UNL 1 5.761 -4.001 6.487 1.00 0.00 H
|
| 216 |
+
HETATM 215 H77 UNL 1 4.040 -4.390 6.630 1.00 0.00 H
|
| 217 |
+
HETATM 216 H78 UNL 1 4.928 -3.767 8.034 1.00 0.00 H
|
| 218 |
+
HETATM 217 H79 UNL 1 4.271 2.777 5.851 1.00 0.00 H
|
| 219 |
+
HETATM 218 H80 UNL 1 5.719 2.131 4.062 1.00 0.00 H
|
| 220 |
+
HETATM 219 H81 UNL 1 4.766 3.364 3.218 1.00 0.00 H
|
| 221 |
+
HETATM 220 H82 UNL 1 4.855 0.888 2.168 1.00 0.00 H
|
| 222 |
+
HETATM 221 H83 UNL 1 3.280 1.685 2.295 1.00 0.00 H
|
| 223 |
+
HETATM 222 H84 UNL 1 2.738 -0.216 3.491 1.00 0.00 H
|
| 224 |
+
HETATM 223 H85 UNL 1 4.399 -0.462 4.097 1.00 0.00 H
|
| 225 |
+
HETATM 224 H86 UNL 1 3.580 4.942 5.322 1.00 0.00 H
|
| 226 |
+
HETATM 225 H87 UNL 1 0.951 5.282 5.491 1.00 0.00 H
|
| 227 |
+
HETATM 226 H88 UNL 1 2.576 7.084 6.015 1.00 0.00 H
|
| 228 |
+
HETATM 227 H89 UNL 1 2.903 7.342 4.296 1.00 0.00 H
|
| 229 |
+
HETATM 228 H90 UNL 1 1.302 7.735 4.963 1.00 0.00 H
|
| 230 |
+
HETATM 229 H91 UNL 1 2.746 5.496 2.411 1.00 0.00 H
|
| 231 |
+
HETATM 230 H92 UNL 1 0.176 5.652 0.912 1.00 0.00 H
|
| 232 |
+
HETATM 231 H93 UNL 1 1.577 6.462 -1.041 1.00 0.00 H
|
| 233 |
+
HETATM 232 H94 UNL 1 2.938 6.724 0.069 1.00 0.00 H
|
| 234 |
+
HETATM 233 H95 UNL 1 1.598 8.529 -0.476 1.00 0.00 H
|
| 235 |
+
HETATM 234 H96 UNL 1 0.107 4.271 -0.995 1.00 0.00 H
|
| 236 |
+
HETATM 235 H97 UNL 1 2.290 2.445 -1.579 1.00 0.00 H
|
| 237 |
+
HETATM 236 H98 UNL 1 1.022 1.491 0.531 1.00 0.00 H
|
| 238 |
+
HETATM 237 H99 UNL 1 -0.366 1.320 -0.512 1.00 0.00 H
|
| 239 |
+
HETATM 238 HA0 UNL 1 -0.733 -0.967 -0.681 1.00 0.00 H
|
| 240 |
+
HETATM 239 HA1 UNL 1 3.315 0.488 -1.042 1.00 0.00 H
|
| 241 |
+
HETATM 240 HA2 UNL 1 0.085 -3.267 -1.070 1.00 0.00 H
|
| 242 |
+
HETATM 241 HA3 UNL 1 4.102 -1.799 -1.459 1.00 0.00 H
|
| 243 |
+
HETATM 242 HA4 UNL 1 2.493 -3.695 -1.456 1.00 0.00 H
|
| 244 |
+
HETATM 243 HA5 UNL 1 1.995 1.565 -3.630 1.00 0.00 H
|
| 245 |
+
HETATM 244 HA6 UNL 1 1.258 1.481 -5.767 1.00 0.00 H
|
| 246 |
+
HETATM 245 HA7 UNL 1 -0.563 3.017 -6.710 1.00 0.00 H
|
| 247 |
+
HETATM 246 HA8 UNL 1 -1.070 3.365 -5.095 1.00 0.00 H
|
| 248 |
+
HETATM 247 HA9 UNL 1 -2.459 1.325 -3.751 1.00 0.00 H
|
| 249 |
+
HETATM 248 HB0 UNL 1 -3.675 -0.666 -4.689 1.00 0.00 H
|
| 250 |
+
HETATM 249 HB1 UNL 1 -0.319 1.133 -8.468 1.00 0.00 H
|
| 251 |
+
HETATM 250 HB2 UNL 1 -3.779 -2.187 -7.059 1.00 0.00 H
|
| 252 |
+
HETATM 251 HB3 UNL 1 -1.056 -0.646 -10.022 1.00 0.00 H
|
| 253 |
+
HETATM 252 HB4 UNL 1 -2.770 -2.289 -9.334 1.00 0.00 H
|
| 254 |
+
HETATM 253 HB5 UNL 1 2.207 3.938 -3.729 1.00 0.00 H
|
| 255 |
+
HETATM 254 HB6 UNL 1 2.898 5.923 -5.855 1.00 0.00 H
|
| 256 |
+
HETATM 255 HB7 UNL 1 1.469 6.539 -3.722 1.00 0.00 H
|
| 257 |
+
HETATM 256 HB8 UNL 1 2.948 6.292 -2.807 1.00 0.00 H
|
| 258 |
+
HETATM 257 HB9 UNL 1 2.858 8.255 -5.152 1.00 0.00 H
|
| 259 |
+
HETATM 258 HC0 UNL 1 4.046 8.186 -3.840 1.00 0.00 H
|
| 260 |
+
HETATM 259 HC1 UNL 1 4.286 3.704 -6.095 1.00 0.00 H
|
| 261 |
+
HETATM 260 HC2 UNL 1 6.644 3.746 -4.262 1.00 0.00 H
|
| 262 |
+
HETATM 261 HC3 UNL 1 7.296 1.624 -5.491 1.00 0.00 H
|
| 263 |
+
HETATM 262 HC4 UNL 1 5.719 1.622 -6.263 1.00 0.00 H
|
| 264 |
+
HETATM 263 HC5 UNL 1 6.446 0.549 -3.722 1.00 0.00 H
|
| 265 |
+
HETATM 264 HC6 UNL 1 5.493 1.964 -3.296 1.00 0.00 H
|
| 266 |
+
HETATM 265 HC7 UNL 1 7.964 6.197 -7.672 1.00 0.00 H
|
| 267 |
+
HETATM 266 HC8 UNL 1 8.786 7.598 -5.967 1.00 0.00 H
|
| 268 |
+
HETATM 267 HC9 UNL 1 10.353 7.235 -6.713 1.00 0.00 H
|
| 269 |
+
HETATM 268 HD0 UNL 1 10.062 6.671 -4.110 1.00 0.00 H
|
| 270 |
+
HETATM 269 HD1 UNL 1 10.729 5.390 -5.147 1.00 0.00 H
|
| 271 |
+
HETATM 270 HD2 UNL 1 8.852 4.234 -4.182 1.00 0.00 H
|
| 272 |
+
HETATM 271 HD3 UNL 1 7.842 5.713 -4.216 1.00 0.00 H
|
| 273 |
+
HETATM 272 HD4 UNL 1 9.971 3.385 -9.159 1.00 0.00 H
|
| 274 |
+
HETATM 273 HD5 UNL 1 8.514 3.418 -8.225 1.00 0.00 H
|
| 275 |
+
CONECT 1 2 2 3 4
|
| 276 |
+
CONECT 3 139 140 141
|
| 277 |
+
CONECT 4 5 142
|
| 278 |
+
CONECT 5 6 8 143
|
| 279 |
+
CONECT 6 7 7 11
|
| 280 |
+
CONECT 8 9 10 144
|
| 281 |
+
CONECT 9 145 146 147
|
| 282 |
+
CONECT 10 148 149 150
|
| 283 |
+
CONECT 11 12 17
|
| 284 |
+
CONECT 12 13 15 151
|
| 285 |
+
CONECT 13 14 14 18
|
| 286 |
+
CONECT 15 16 152 153
|
| 287 |
+
CONECT 16 17 154 155
|
| 288 |
+
CONECT 17 156 157
|
| 289 |
+
CONECT 18 19 158
|
| 290 |
+
CONECT 19 20 22 159
|
| 291 |
+
CONECT 20 21 21 26
|
| 292 |
+
CONECT 22 23 160 161
|
| 293 |
+
CONECT 23 24 162 163
|
| 294 |
+
CONECT 24 25
|
| 295 |
+
CONECT 25 164 165 166
|
| 296 |
+
CONECT 26 27 167
|
| 297 |
+
CONECT 27 28 30 168
|
| 298 |
+
CONECT 28 29 29 37
|
| 299 |
+
CONECT 30 31 169 170
|
| 300 |
+
CONECT 31 32 171 172
|
| 301 |
+
CONECT 32 33 173 174
|
| 302 |
+
CONECT 33 34 175
|
| 303 |
+
CONECT 34 35 35 36
|
| 304 |
+
CONECT 35 176 177
|
| 305 |
+
CONECT 36 178 179
|
| 306 |
+
CONECT 37 38 180
|
| 307 |
+
CONECT 38 39 41 181
|
| 308 |
+
CONECT 39 40 40 42
|
| 309 |
+
CONECT 41 182 183 184
|
| 310 |
+
CONECT 42 43 185
|
| 311 |
+
CONECT 43 44 46 186
|
| 312 |
+
CONECT 44 45 45 53
|
| 313 |
+
CONECT 46 47 187 188
|
| 314 |
+
CONECT 47 48 189 190
|
| 315 |
+
CONECT 48 49 191 192
|
| 316 |
+
CONECT 49 50 193
|
| 317 |
+
CONECT 50 51 51 52
|
| 318 |
+
CONECT 51 194 195
|
| 319 |
+
CONECT 52 196 197
|
| 320 |
+
CONECT 53 54 198
|
| 321 |
+
CONECT 54 55 57 199
|
| 322 |
+
CONECT 55 56 56 62
|
| 323 |
+
CONECT 57 58 200 201
|
| 324 |
+
CONECT 58 59 202 203
|
| 325 |
+
CONECT 59 60 60 61
|
| 326 |
+
CONECT 61 204 205
|
| 327 |
+
CONECT 62 63 206
|
| 328 |
+
CONECT 63 64 66 207
|
| 329 |
+
CONECT 64 65 65 70
|
| 330 |
+
CONECT 66 67 208 209
|
| 331 |
+
CONECT 67 68 69 210
|
| 332 |
+
CONECT 68 211 212 213
|
| 333 |
+
CONECT 69 214 215 216
|
| 334 |
+
CONECT 70 71 76
|
| 335 |
+
CONECT 71 72 74 217
|
| 336 |
+
CONECT 72 73 73 77
|
| 337 |
+
CONECT 74 75 218 219
|
| 338 |
+
CONECT 75 76 220 221
|
| 339 |
+
CONECT 76 222 223
|
| 340 |
+
CONECT 77 78 224
|
| 341 |
+
CONECT 78 79 81 225
|
| 342 |
+
CONECT 79 80 80 82
|
| 343 |
+
CONECT 81 226 227 228
|
| 344 |
+
CONECT 82 83 229
|
| 345 |
+
CONECT 83 84 86 230
|
| 346 |
+
CONECT 84 85 85 88
|
| 347 |
+
CONECT 86 87 231 232
|
| 348 |
+
CONECT 87 233
|
| 349 |
+
CONECT 88 89 234
|
| 350 |
+
CONECT 89 90 92 235
|
| 351 |
+
CONECT 90 91 91 99
|
| 352 |
+
CONECT 92 93 236 237
|
| 353 |
+
CONECT 93 94 94 95
|
| 354 |
+
CONECT 94 96 238
|
| 355 |
+
CONECT 95 97 97 239
|
| 356 |
+
CONECT 96 98 98 240
|
| 357 |
+
CONECT 97 98 241
|
| 358 |
+
CONECT 98 242
|
| 359 |
+
CONECT 99 100 243
|
| 360 |
+
CONECT 100 101 103 244
|
| 361 |
+
CONECT 101 102 102 113
|
| 362 |
+
CONECT 103 104 245 246
|
| 363 |
+
CONECT 104 105 105 106
|
| 364 |
+
CONECT 105 107 247
|
| 365 |
+
CONECT 106 108 108 109
|
| 366 |
+
CONECT 107 108 248
|
| 367 |
+
CONECT 108 110
|
| 368 |
+
CONECT 109 111 111 249
|
| 369 |
+
CONECT 110 112 112 250
|
| 370 |
+
CONECT 111 112 251
|
| 371 |
+
CONECT 112 252
|
| 372 |
+
CONECT 113 114 253
|
| 373 |
+
CONECT 114 115 117 254
|
| 374 |
+
CONECT 115 116 116 122
|
| 375 |
+
CONECT 117 118 255 256
|
| 376 |
+
CONECT 118 119 257 258
|
| 377 |
+
CONECT 119 120 121 121
|
| 378 |
+
CONECT 122 123 259
|
| 379 |
+
CONECT 123 124 126 260
|
| 380 |
+
CONECT 124 125 125 131
|
| 381 |
+
CONECT 126 127 261 262
|
| 382 |
+
CONECT 127 128 263 264
|
| 383 |
+
CONECT 128 129 130 130
|
| 384 |
+
CONECT 131 132 137
|
| 385 |
+
CONECT 132 133 135 265
|
| 386 |
+
CONECT 133 134 134 138
|
| 387 |
+
CONECT 135 136 266 267
|
| 388 |
+
CONECT 136 137 268 269
|
| 389 |
+
CONECT 137 270 271
|
| 390 |
+
CONECT 138 272 273
|
| 391 |
+
END
|
6seo/6seo_ligand.mol2
ADDED
|
@@ -0,0 +1,563 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:51 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6seo_ligand
|
| 7 |
+
271 276 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C -11.5240 18.1470 11.5430 C.2 1 ACE 0.1751
|
| 14 |
+
2 O -12.1560 19.1860 11.3280 O.2 1 ACE -0.3972
|
| 15 |
+
3 CH3 -10.8690 17.3800 10.4020 C.3 1 ACE 0.0258
|
| 16 |
+
4 N -11.3610 17.6120 12.7500 N.am 1 ACE -0.2656
|
| 17 |
+
5 CA -11.9230 18.1720 13.9870 C.3 1 ACE 0.1334
|
| 18 |
+
6 C -11.2960 19.5680 14.2900 C.2 1 ACE 0.2066
|
| 19 |
+
7 O -10.0790 19.7110 14.0940 O.2 1 ACE -0.3942
|
| 20 |
+
8 CB -11.8210 17.1240 15.1550 C.3 1 ACE -0.0062
|
| 21 |
+
9 CG1 -10.4630 16.4170 15.1910 C.3 1 ACE -0.0584
|
| 22 |
+
10 CG2 -12.1980 17.6990 16.5220 C.3 1 ACE -0.0584
|
| 23 |
+
11 N -12.0960 20.6270 14.6620 N.am 1 ACE -0.2498
|
| 24 |
+
12 CA -11.4960 21.9550 14.9250 C.3 1 ACE 0.1338
|
| 25 |
+
13 C -10.3950 21.8720 15.9720 C.2 1 ACE 0.2041
|
| 26 |
+
14 O -10.5620 21.1240 16.9390 O.2 1 ACE -0.3944
|
| 27 |
+
15 CB -12.6820 22.7860 15.4460 C.3 1 ACE -0.0104
|
| 28 |
+
16 CG -13.8630 22.1240 14.9360 C.3 1 ACE -0.0281
|
| 29 |
+
17 CD -13.5480 20.6620 14.9180 C.3 1 ACE 0.0369
|
| 30 |
+
18 N -9.2820 22.6210 15.7940 N.am 1 ACE -0.2637
|
| 31 |
+
19 CA -8.1730 22.5540 16.7440 C.3 1 ACE 0.1312
|
| 32 |
+
20 C -8.5990 22.8020 18.1870 C.2 1 ACE 0.2039
|
| 33 |
+
21 O -8.1750 22.0420 19.0560 O.2 1 ACE -0.3944
|
| 34 |
+
22 CB -7.0000 23.4360 16.3470 C.3 1 ACE -0.0101
|
| 35 |
+
23 CG -5.7940 22.6850 15.7900 C.3 1 ACE -0.0425
|
| 36 |
+
24 CD1 -4.9030 23.6080 15.0070 C.3 1 ACE -0.0625
|
| 37 |
+
25 CD2 -4.9980 22.0000 16.8930 C.3 1 ACE -0.0625
|
| 38 |
+
26 N -9.5170 23.7660 18.4290 N.am 1 ACE -0.2637
|
| 39 |
+
27 CA -10.0430 24.0440 19.7730 C.3 1 ACE 0.1311
|
| 40 |
+
28 C -10.9080 22.8920 20.3620 C.2 1 ACE 0.2039
|
| 41 |
+
29 O -11.0350 22.7960 21.5820 O.2 1 ACE -0.3944
|
| 42 |
+
30 CB -10.7940 25.3840 19.8110 C.3 1 ACE -0.0092
|
| 43 |
+
31 CG -10.8040 26.0230 21.2000 C.3 1 ACE -0.0156
|
| 44 |
+
32 CD -10.9220 27.5300 21.1470 C.3 1 ACE 0.0627
|
| 45 |
+
33 NE -9.6180 28.1870 21.2390 N.pl3 1 ACE -0.2723
|
| 46 |
+
34 CZ -8.9020 28.6060 20.1950 C.cat 1 ACE 0.2882
|
| 47 |
+
35 NH1 -9.3560 28.4380 18.9570 N.pl3 1 ACE -0.2849
|
| 48 |
+
36 NH2 -7.7270 29.1990 20.3830 N.pl3 1 ACE -0.2849
|
| 49 |
+
37 N -11.4610 22.0130 19.5000 N.am 1 ACE -0.2640
|
| 50 |
+
38 CA -12.3220 20.8810 19.8830 C.3 1 ACE 0.1282
|
| 51 |
+
39 C -11.5760 19.5300 20.0810 C.2 1 ACE 0.2036
|
| 52 |
+
40 O -12.1940 18.5350 20.4720 O.2 1 ACE -0.3944
|
| 53 |
+
41 CB -13.4400 20.7270 18.8660 C.3 1 ACE -0.0244
|
| 54 |
+
42 N -10.2570 19.5040 19.8280 N.am 1 ACE -0.2637
|
| 55 |
+
43 CA -9.4190 18.3070 19.9670 C.3 1 ACE 0.1311
|
| 56 |
+
44 C -8.9500 18.1100 21.4240 C.2 1 ACE 0.2040
|
| 57 |
+
45 O -8.8820 19.0750 22.1920 O.2 1 ACE -0.3944
|
| 58 |
+
46 CB -8.2020 18.3670 19.0120 C.3 1 ACE -0.0092
|
| 59 |
+
47 CG -8.5530 18.6190 17.5490 C.3 1 ACE -0.0156
|
| 60 |
+
48 CD -7.4590 18.2180 16.5800 C.3 1 ACE 0.0627
|
| 61 |
+
49 NE -7.8210 18.5700 15.2050 N.pl3 1 ACE -0.2723
|
| 62 |
+
50 CZ -7.2930 18.0240 14.1110 C.cat 1 ACE 0.2882
|
| 63 |
+
51 NH1 -6.3600 17.0840 14.2100 N.pl3 1 ACE -0.2849
|
| 64 |
+
52 NH2 -7.6930 18.4170 12.9080 N.pl3 1 ACE -0.2849
|
| 65 |
+
53 N -8.6050 16.8600 21.7840 N.am 1 ACE -0.2616
|
| 66 |
+
54 CA -8.1430 16.4420 23.1160 C.3 1 ACE 0.1476
|
| 67 |
+
55 C -6.7060 16.9390 23.3700 C.2 1 ACE 0.2063
|
| 68 |
+
56 O -5.7280 16.1920 23.2390 O.2 1 ACE -0.3942
|
| 69 |
+
57 CB -8.3370 14.8930 23.2820 C.3 1 ACE 0.0773
|
| 70 |
+
58 CG -7.8280 14.2170 24.5520 C.2 1 ACE 0.1780
|
| 71 |
+
59 OD1 -7.4040 13.0460 24.5200 O.2 1 ACE -0.3970
|
| 72 |
+
60 ND2 -7.8690 14.9100 25.6960 N.am 1 ACE -0.3007
|
| 73 |
+
61 N -6.5870 18.2400 23.6930 N.am 1 ACE -0.2636
|
| 74 |
+
62 CA -5.2990 18.9020 23.9420 C.3 1 ACE 0.1314
|
| 75 |
+
63 C -5.3760 19.7050 25.2460 C.2 1 ACE 0.2064
|
| 76 |
+
64 O -6.4600 20.2400 25.5190 O.2 1 ACE -0.3942
|
| 77 |
+
65 CB -4.9470 19.8650 22.7800 C.3 1 ACE -0.0101
|
| 78 |
+
66 CG -4.9260 19.3120 21.3660 C.3 1 ACE -0.0425
|
| 79 |
+
67 CD1 -5.0260 20.4140 20.3620 C.3 1 ACE -0.0625
|
| 80 |
+
68 CD2 -3.7090 18.4830 21.1250 C.3 1 ACE -0.0625
|
| 81 |
+
69 N -4.2510 19.8650 26.0260 N.am 1 ACE -0.2498
|
| 82 |
+
70 CA -4.3100 20.6550 27.2750 C.3 1 ACE 0.1340
|
| 83 |
+
71 C -4.8280 22.0840 27.0800 C.2 1 ACE 0.2066
|
| 84 |
+
72 O -4.6210 22.6430 25.9990 O.2 1 ACE -0.3942
|
| 85 |
+
73 CB -2.8660 20.6170 27.7850 C.3 1 ACE -0.0104
|
| 86 |
+
74 CG -2.3310 19.3490 27.2540 C.3 1 ACE -0.0281
|
| 87 |
+
75 CD -2.9050 19.2780 25.8610 C.3 1 ACE 0.0369
|
| 88 |
+
76 N -5.5510 22.6600 28.0840 N.am 1 ACE -0.2498
|
| 89 |
+
77 CA -6.1340 24.0120 27.9190 C.3 1 ACE 0.1338
|
| 90 |
+
78 C -5.1610 25.1280 27.5550 C.2 1 ACE 0.2042
|
| 91 |
+
79 O -5.5760 26.1340 26.9680 O.2 1 ACE -0.3944
|
| 92 |
+
80 CB -6.7750 24.2810 29.2790 C.3 1 ACE -0.0104
|
| 93 |
+
81 CG -7.0580 22.9260 29.8280 C.3 1 ACE -0.0281
|
| 94 |
+
82 CD -5.8970 22.0950 29.4060 C.3 1 ACE 0.0369
|
| 95 |
+
83 N -3.8690 24.9400 27.9120 N.am 1 ACE -0.2616
|
| 96 |
+
84 CA -2.7570 25.8530 27.6850 C.3 1 ACE 0.1539
|
| 97 |
+
85 C -2.4190 25.9890 26.2120 C.2 1 ACE 0.2063
|
| 98 |
+
86 O -1.8170 26.9890 25.8140 O.2 1 ACE -0.3943
|
| 99 |
+
87 CB -1.5310 25.3580 28.4350 C.3 1 ACE 0.0843
|
| 100 |
+
88 OG -1.2370 24.0270 28.0510 O.3 1 ACE -0.3903
|
| 101 |
+
89 N -2.7830 24.9810 25.3990 N.am 1 ACE -0.2619
|
| 102 |
+
90 CA -2.5360 24.9930 23.9600 C.3 1 ACE 0.1404
|
| 103 |
+
91 C -3.1340 26.2390 23.3230 C.2 1 ACE 0.2061
|
| 104 |
+
92 O -2.4970 26.8390 22.4500 O.2 1 ACE -0.3942
|
| 105 |
+
93 CB -3.1130 23.7490 23.3080 C.3 1 ACE 0.0214
|
| 106 |
+
94 CG -2.5350 23.4400 21.9540 C.ar 1 ACE -0.0386
|
| 107 |
+
95 CD1 -2.9870 24.1010 20.8190 C.ar 1 ACE -0.0601
|
| 108 |
+
96 CD2 -1.5740 22.4500 21.8030 C.ar 1 ACE -0.0601
|
| 109 |
+
97 CE1 -2.4750 23.7900 19.5660 C.ar 1 ACE -0.0686
|
| 110 |
+
98 CE2 -1.0550 22.1500 20.5520 C.ar 1 ACE -0.0686
|
| 111 |
+
99 CZ -1.5220 22.8080 19.4410 C.ar 1 ACE -0.0687
|
| 112 |
+
100 N -4.3260 26.6530 23.8140 N.am 1 ACE -0.2618
|
| 113 |
+
101 CA -5.0620 27.8200 23.3330 C.3 1 ACE 0.1404
|
| 114 |
+
102 C -4.8540 29.0550 24.2090 C.2 1 ACE 0.2060
|
| 115 |
+
103 O -5.2780 30.1390 23.8140 O.2 1 ACE -0.3942
|
| 116 |
+
104 CB -6.5560 27.4830 23.1360 C.3 1 ACE 0.0214
|
| 117 |
+
105 CG -6.7820 26.0750 22.6250 C.ar 1 ACE -0.0386
|
| 118 |
+
106 CD1 -6.4590 25.7320 21.3140 C.ar 1 ACE -0.0601
|
| 119 |
+
107 CD2 -7.2210 25.0700 23.4810 C.ar 1 ACE -0.0601
|
| 120 |
+
108 CE1 -6.5730 24.4090 20.8700 C.ar 1 ACE -0.0686
|
| 121 |
+
109 CE2 -7.3530 23.7520 23.0300 C.ar 1 ACE -0.0686
|
| 122 |
+
110 CZ -7.0180 23.4290 21.7320 C.ar 1 ACE -0.0687
|
| 123 |
+
111 N -4.1390 28.9110 25.3540 N.am 1 ACE -0.2612
|
| 124 |
+
112 CA -3.8300 30.0200 26.2780 C.3 1 ACE 0.1565
|
| 125 |
+
113 C -2.3440 30.4420 26.2060 C.2 1 ACE 0.2065
|
| 126 |
+
114 O -1.4820 29.8690 26.9000 O.2 1 ACE -0.3943
|
| 127 |
+
115 CB -4.2900 29.7130 27.7270 C.3 1 ACE 0.0924
|
| 128 |
+
116 OG1 -5.6390 29.2290 27.7300 O.3 1 ACE -0.3874
|
| 129 |
+
117 CG2 -4.1630 30.9180 28.6500 C.3 1 ACE -0.0346
|
| 130 |
+
118 N -2.0760 31.4860 25.3950 N.am 1 ACE -0.2635
|
| 131 |
+
119 CA -0.7570 32.0750 25.2040 C.3 1 ACE 0.1327
|
| 132 |
+
120 C -0.1530 32.5200 26.5500 C.2 1 ACE 0.2065
|
| 133 |
+
121 O -0.8730 33.1460 27.3350 O.2 1 ACE -0.3942
|
| 134 |
+
122 CB -0.8390 33.2580 24.2150 C.3 1 ACE -0.0008
|
| 135 |
+
123 CG 0.5200 33.8780 23.9030 C.3 1 ACE 0.0044
|
| 136 |
+
124 CD 0.6140 35.0640 22.9600 C.2 1 ACE 0.0350
|
| 137 |
+
125 OE1 1.7580 35.4870 22.6750 O.co2 1 ACE -0.5690
|
| 138 |
+
126 OE2 -0.4400 35.5710 22.5100 O.co2 1 ACE -0.5690
|
| 139 |
+
127 N 1.1410 32.2070 26.8430 N.am 1 ACE -0.2498
|
| 140 |
+
128 CA 1.7400 32.6640 28.1130 C.3 1 ACE 0.1334
|
| 141 |
+
129 C 1.9070 34.1860 28.1670 C.2 1 ACE 0.1994
|
| 142 |
+
130 O 1.8950 34.8490 27.1310 O.2 1 ACE -0.3947
|
| 143 |
+
131 CB 3.1000 31.9490 28.1550 C.3 1 ACE -0.0104
|
| 144 |
+
132 CG 3.0790 30.9480 27.0630 C.3 1 ACE -0.0281
|
| 145 |
+
133 CD 2.1160 31.4370 26.0430 C.3 1 ACE 0.0369
|
| 146 |
+
134 N 2.0000 34.7500 29.3760 N.am 1 ACE -0.2990
|
| 147 |
+
135 H1 -10.3597 16.4911 10.8026 H 1 ACE 0.0467
|
| 148 |
+
136 H2 -10.1356 18.0271 9.8986 H 1 ACE 0.0467
|
| 149 |
+
137 H3 -11.6386 17.0677 9.6807 H 1 ACE 0.0467
|
| 150 |
+
138 H4 -10.8205 16.7736 12.8202 H 1 ACE 0.1883
|
| 151 |
+
139 H5 -12.9957 18.3432 13.8137 H 1 ACE 0.0803
|
| 152 |
+
140 H6 -12.5682 16.3479 14.9327 H 1 ACE 0.0343
|
| 153 |
+
141 H7 -10.4460 15.6979 16.0233 H 1 ACE 0.0234
|
| 154 |
+
142 H8 -9.6657 17.1614 15.3332 H 1 ACE 0.0234
|
| 155 |
+
143 H9 -10.3019 15.8838 14.2425 H 1 ACE 0.0234
|
| 156 |
+
144 H10 -13.1766 18.1967 16.4532 H 1 ACE 0.0234
|
| 157 |
+
145 H11 -11.4369 18.4286 16.8355 H 1 ACE 0.0234
|
| 158 |
+
146 H12 -12.2517 16.8851 17.2600 H 1 ACE 0.0234
|
| 159 |
+
147 H13 -11.0877 22.3891 14.0004 H 1 ACE 0.0802
|
| 160 |
+
148 H14 -12.6252 23.8178 15.0689 H 1 ACE 0.0313
|
| 161 |
+
149 H15 -12.6911 22.7976 16.5459 H 1 ACE 0.0313
|
| 162 |
+
150 H16 -14.0891 22.4777 13.9193 H 1 ACE 0.0287
|
| 163 |
+
151 H17 -14.7235 22.3204 15.5924 H 1 ACE 0.0287
|
| 164 |
+
152 H18 -13.7883 20.1959 15.8849 H 1 ACE 0.0524
|
| 165 |
+
153 H19 -14.1012 20.1503 14.1167 H 1 ACE 0.0524
|
| 166 |
+
154 H20 -9.2174 23.2283 15.0022 H 1 ACE 0.1883
|
| 167 |
+
155 H21 -7.8056 21.5178 16.7066 H 1 ACE 0.0800
|
| 168 |
+
156 H22 -6.6744 23.9936 17.2375 H 1 ACE 0.0315
|
| 169 |
+
157 H23 -7.3477 24.1425 15.5789 H 1 ACE 0.0315
|
| 170 |
+
158 H24 -6.1670 21.9075 15.1072 H 1 ACE 0.0298
|
| 171 |
+
159 H25 -4.0430 23.0439 14.6170 H 1 ACE 0.0232
|
| 172 |
+
160 H26 -4.5450 24.4156 15.6625 H 1 ACE 0.0232
|
| 173 |
+
161 H27 -5.4689 24.0400 14.1685 H 1 ACE 0.0232
|
| 174 |
+
162 H28 -5.6595 21.3276 17.4590 H 1 ACE 0.0232
|
| 175 |
+
163 H29 -4.5811 22.7598 17.5704 H 1 ACE 0.0232
|
| 176 |
+
164 H30 -4.1786 21.4177 16.4464 H 1 ACE 0.0232
|
| 177 |
+
165 H31 -9.8517 24.3123 17.6612 H 1 ACE 0.1883
|
| 178 |
+
166 H32 -9.1699 24.1469 20.4342 H 1 ACE 0.0800
|
| 179 |
+
167 H33 -11.8340 25.2122 19.4966 H 1 ACE 0.0313
|
| 180 |
+
168 H34 -10.3086 26.0781 19.1092 H 1 ACE 0.0313
|
| 181 |
+
169 H35 -9.8680 25.7610 21.7149 H 1 ACE 0.0301
|
| 182 |
+
170 H36 -11.6582 25.6226 21.7657 H 1 ACE 0.0301
|
| 183 |
+
171 H37 -11.5488 27.8666 21.9859 H 1 ACE 0.0689
|
| 184 |
+
172 H38 -11.3969 27.8156 20.1968 H 1 ACE 0.0689
|
| 185 |
+
173 H39 -9.2242 28.3368 22.1789 H 1 ACE 0.2642
|
| 186 |
+
174 H40 -8.7978 28.7640 18.1551 H 1 ACE 0.2615
|
| 187 |
+
175 H41 -10.2660 27.9818 18.7996 H 1 ACE 0.2615
|
| 188 |
+
176 H42 -7.3654 29.3344 21.3379 H 1 ACE 0.2615
|
| 189 |
+
177 H43 -7.1783 29.5230 19.5738 H 1 ACE 0.2615
|
| 190 |
+
178 H44 -11.2716 22.1400 18.5263 H 1 ACE 0.1883
|
| 191 |
+
179 H45 -12.7786 21.1371 20.8504 H 1 ACE 0.0797
|
| 192 |
+
180 H46 -14.0825 19.8815 19.1527 H 1 ACE 0.0277
|
| 193 |
+
181 H47 -13.0081 20.5387 17.8720 H 1 ACE 0.0277
|
| 194 |
+
182 H48 -14.0389 21.6492 18.8370 H 1 ACE 0.0277
|
| 195 |
+
183 H49 -9.8196 20.3513 19.5268 H 1 ACE 0.1883
|
| 196 |
+
184 H50 -10.0287 17.4353 19.6869 H 1 ACE 0.0800
|
| 197 |
+
185 H51 -7.6682 17.4073 19.0761 H 1 ACE 0.0313
|
| 198 |
+
186 H52 -7.5403 19.1779 19.3504 H 1 ACE 0.0313
|
| 199 |
+
187 H53 -8.7537 19.6929 17.4204 H 1 ACE 0.0301
|
| 200 |
+
188 H54 -9.4592 18.0449 17.3058 H 1 ACE 0.0301
|
| 201 |
+
189 H55 -7.3026 17.1311 16.6437 H 1 ACE 0.0689
|
| 202 |
+
190 H56 -6.5290 18.7389 16.8517 H 1 ACE 0.0689
|
| 203 |
+
191 H57 -8.5397 19.2961 15.0740 H 1 ACE 0.2642
|
| 204 |
+
192 H58 -5.9568 16.6669 13.3589 H 1 ACE 0.2615
|
| 205 |
+
193 H59 -6.0396 16.7721 15.1379 H 1 ACE 0.2615
|
| 206 |
+
194 H60 -8.4159 19.1452 12.8180 H 1 ACE 0.2615
|
| 207 |
+
195 H61 -7.2805 17.9938 12.0644 H 1 ACE 0.2615
|
| 208 |
+
196 H62 -8.6686 16.1509 21.0818 H 1 ACE 0.1885
|
| 209 |
+
197 H63 -8.7861 16.9290 23.8638 H 1 ACE 0.0826
|
| 210 |
+
198 H64 -7.8281 14.4114 22.4340 H 1 ACE 0.0551
|
| 211 |
+
199 H65 -9.4173 14.6948 23.2219 H 1 ACE 0.0551
|
| 212 |
+
200 H66 -7.5425 14.4938 26.5447 H 1 ACE 0.1814
|
| 213 |
+
201 H67 -8.2261 15.8440 25.7023 H 1 ACE 0.1814
|
| 214 |
+
202 H68 -7.4212 18.7864 23.7677 H 1 ACE 0.1883
|
| 215 |
+
203 H69 -4.5129 18.1375 24.0293 H 1 ACE 0.0800
|
| 216 |
+
204 H70 -3.9454 20.2706 22.9856 H 1 ACE 0.0315
|
| 217 |
+
205 H71 -5.6842 20.6812 22.7992 H 1 ACE 0.0315
|
| 218 |
+
206 H72 -5.8055 18.6626 21.2450 H 1 ACE 0.0298
|
| 219 |
+
207 H73 -5.0087 19.9886 19.3477 H 1 ACE 0.0232
|
| 220 |
+
208 H74 -4.1760 21.1012 20.4859 H 1 ACE 0.0232
|
| 221 |
+
209 H75 -5.9668 20.9635 20.5131 H 1 ACE 0.0232
|
| 222 |
+
210 H76 -3.6578 17.6802 21.8753 H 1 ACE 0.0232
|
| 223 |
+
211 H77 -2.8128 19.1159 21.2035 H 1 ACE 0.0232
|
| 224 |
+
212 H78 -3.7593 18.0417 20.1187 H 1 ACE 0.0232
|
| 225 |
+
213 H79 -4.9727 20.1540 27.9959 H 1 ACE 0.0802
|
| 226 |
+
214 H80 -2.8398 20.6219 28.8847 H 1 ACE 0.0313
|
| 227 |
+
215 H81 -2.2933 21.4739 27.4007 H 1 ACE 0.0313
|
| 228 |
+
216 H82 -2.6673 18.4958 27.8613 H 1 ACE 0.0287
|
| 229 |
+
217 H83 -1.2315 19.3679 27.2253 H 1 ACE 0.0287
|
| 230 |
+
218 H84 -2.3011 19.8660 25.1542 H 1 ACE 0.0524
|
| 231 |
+
219 H85 -2.9678 18.2368 25.5119 H 1 ACE 0.0524
|
| 232 |
+
220 H86 -6.9058 23.9759 27.1360 H 1 ACE 0.0802
|
| 233 |
+
221 H87 -7.7052 24.8567 29.1641 H 1 ACE 0.0313
|
| 234 |
+
222 H88 -6.0826 24.8298 29.9342 H 1 ACE 0.0313
|
| 235 |
+
223 H89 -7.9934 22.5259 29.4097 H 1 ACE 0.0287
|
| 236 |
+
224 H90 -7.1319 22.9599 30.9250 H 1 ACE 0.0287
|
| 237 |
+
225 H91 -5.0595 22.1973 30.1118 H 1 ACE 0.0524
|
| 238 |
+
226 H92 -6.1785 21.0350 29.3222 H 1 ACE 0.0524
|
| 239 |
+
227 H93 -3.6552 24.0833 28.3815 H 1 ACE 0.1884
|
| 240 |
+
228 H94 -3.0371 26.8441 28.0713 H 1 ACE 0.0823
|
| 241 |
+
229 H95 -1.7271 25.3907 29.5169 H 1 ACE 0.0606
|
| 242 |
+
230 H96 -0.6728 26.0041 28.1982 H 1 ACE 0.0606
|
| 243 |
+
231 H97 -0.4703 23.7244 28.5233 H 1 ACE 0.2097
|
| 244 |
+
232 H98 -3.2433 24.1880 25.7980 H 1 ACE 0.1885
|
| 245 |
+
233 H99 -1.4486 25.0027 23.7941 H 1 ACE 0.0823
|
| 246 |
+
234 H100 -4.1982 23.8894 23.1962 H 1 ACE 0.0474
|
| 247 |
+
235 H101 -2.9204 22.8915 23.9695 H 1 ACE 0.0474
|
| 248 |
+
236 H102 -3.7475 24.8678 20.9122 H 1 ACE 0.0557
|
| 249 |
+
237 H103 -1.2250 21.9050 22.6726 H 1 ACE 0.0557
|
| 250 |
+
238 H104 -2.8264 24.3208 18.6886 H 1 ACE 0.0599
|
| 251 |
+
239 H105 -0.2817 21.3970 20.4517 H 1 ACE 0.0599
|
| 252 |
+
240 H106 -1.1370 22.5516 18.4606 H 1 ACE 0.0559
|
| 253 |
+
241 H107 -4.7313 26.1225 24.5585 H 1 ACE 0.1885
|
| 254 |
+
242 H108 -4.6555 28.0672 22.3412 H 1 ACE 0.0823
|
| 255 |
+
243 H109 -6.9828 28.1918 22.4111 H 1 ACE 0.0474
|
| 256 |
+
244 H110 -7.0705 27.5922 24.1021 H 1 ACE 0.0474
|
| 257 |
+
245 H111 -6.1152 26.4988 20.6292 H 1 ACE 0.0557
|
| 258 |
+
246 H112 -7.4637 25.3109 24.5097 H 1 ACE 0.0557
|
| 259 |
+
247 H113 -6.3115 24.1552 19.8491 H 1 ACE 0.0599
|
| 260 |
+
248 H114 -7.7190 22.9840 23.7018 H 1 ACE 0.0599
|
| 261 |
+
249 H115 -7.1045 22.4043 21.3891 H 1 ACE 0.0559
|
| 262 |
+
250 H116 -3.8013 27.9986 25.5854 H 1 ACE 0.1884
|
| 263 |
+
251 H117 -4.4180 30.8856 25.9390 H 1 ACE 0.0826
|
| 264 |
+
252 H118 -3.6399 28.9187 28.1224 H 1 ACE 0.0639
|
| 265 |
+
253 H119 -5.6900 28.4335 27.2132 H 1 ACE 0.2101
|
| 266 |
+
254 H120 -4.5017 30.6436 29.6599 H 1 ACE 0.0257
|
| 267 |
+
255 H121 -4.7837 31.7410 28.2661 H 1 ACE 0.0257
|
| 268 |
+
256 H122 -3.1119 31.2396 28.6906 H 1 ACE 0.0257
|
| 269 |
+
257 H123 -2.8392 31.8854 24.8871 H 1 ACE 0.1883
|
| 270 |
+
258 H124 -0.0973 31.3091 24.7702 H 1 ACE 0.0801
|
| 271 |
+
259 H125 -1.4850 34.0340 24.6514 H 1 ACE 0.0330
|
| 272 |
+
260 H126 -1.2825 32.8975 23.2751 H 1 ACE 0.0330
|
| 273 |
+
261 H127 1.1421 33.0796 23.4722 H 1 ACE 0.0433
|
| 274 |
+
262 H128 0.9500 34.2004 24.8627 H 1 ACE 0.0433
|
| 275 |
+
263 H129 1.1153 32.3483 28.9616 H 1 ACE 0.0802
|
| 276 |
+
264 H130 3.2381 31.4504 29.1257 H 1 ACE 0.0313
|
| 277 |
+
265 H131 3.9145 32.6706 27.9942 H 1 ACE 0.0313
|
| 278 |
+
266 H132 2.7539 29.9717 27.4518 H 1 ACE 0.0287
|
| 279 |
+
267 H133 4.0813 30.8511 26.6202 H 1 ACE 0.0287
|
| 280 |
+
268 H134 2.6163 32.0805 25.3044 H 1 ACE 0.0524
|
| 281 |
+
269 H135 1.6276 30.5974 25.5268 H 1 ACE 0.0524
|
| 282 |
+
270 H136 2.1099 35.7405 29.4585 H 1 ACE 0.1815
|
| 283 |
+
271 H137 1.9596 34.1812 30.1975 H 1 ACE 0.1815
|
| 284 |
+
@<TRIPOS>BOND
|
| 285 |
+
1 1 2 2
|
| 286 |
+
2 1 3 1
|
| 287 |
+
3 1 4 am
|
| 288 |
+
4 4 5 1
|
| 289 |
+
5 5 6 1
|
| 290 |
+
6 5 8 1
|
| 291 |
+
7 6 7 2
|
| 292 |
+
8 6 11 am
|
| 293 |
+
9 8 9 1
|
| 294 |
+
10 8 10 1
|
| 295 |
+
11 11 12 1
|
| 296 |
+
12 11 17 1
|
| 297 |
+
13 12 13 1
|
| 298 |
+
14 12 15 1
|
| 299 |
+
15 13 14 2
|
| 300 |
+
16 13 18 am
|
| 301 |
+
17 15 16 1
|
| 302 |
+
18 16 17 1
|
| 303 |
+
19 18 19 1
|
| 304 |
+
20 19 20 1
|
| 305 |
+
21 19 22 1
|
| 306 |
+
22 20 21 2
|
| 307 |
+
23 20 26 am
|
| 308 |
+
24 22 23 1
|
| 309 |
+
25 23 24 1
|
| 310 |
+
26 23 25 1
|
| 311 |
+
27 26 27 1
|
| 312 |
+
28 27 28 1
|
| 313 |
+
29 27 30 1
|
| 314 |
+
30 28 29 2
|
| 315 |
+
31 28 37 am
|
| 316 |
+
32 30 31 1
|
| 317 |
+
33 31 32 1
|
| 318 |
+
34 32 33 1
|
| 319 |
+
35 33 34 ar
|
| 320 |
+
36 34 35 ar
|
| 321 |
+
37 34 36 ar
|
| 322 |
+
38 37 38 1
|
| 323 |
+
39 38 39 1
|
| 324 |
+
40 38 41 1
|
| 325 |
+
41 39 40 2
|
| 326 |
+
42 39 42 am
|
| 327 |
+
43 42 43 1
|
| 328 |
+
44 43 44 1
|
| 329 |
+
45 43 46 1
|
| 330 |
+
46 44 45 2
|
| 331 |
+
47 44 53 am
|
| 332 |
+
48 46 47 1
|
| 333 |
+
49 47 48 1
|
| 334 |
+
50 48 49 1
|
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+
51 49 50 ar
|
| 336 |
+
52 50 51 ar
|
| 337 |
+
53 50 52 ar
|
| 338 |
+
54 53 54 1
|
| 339 |
+
55 54 55 1
|
| 340 |
+
56 54 57 1
|
| 341 |
+
57 55 56 2
|
| 342 |
+
58 55 61 am
|
| 343 |
+
59 57 58 1
|
| 344 |
+
60 58 59 2
|
| 345 |
+
61 58 60 am
|
| 346 |
+
62 61 62 1
|
| 347 |
+
63 62 63 1
|
| 348 |
+
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|
| 349 |
+
65 63 64 2
|
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+
66 63 69 am
|
| 351 |
+
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|
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68 66 67 1
|
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+
69 66 68 1
|
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+
70 69 70 1
|
| 355 |
+
71 69 75 1
|
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|
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+
73 70 73 1
|
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+
74 71 72 2
|
| 359 |
+
75 71 76 am
|
| 360 |
+
76 73 74 1
|
| 361 |
+
77 74 75 1
|
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+
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|
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+
79 76 82 1
|
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+
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|
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+
81 77 80 1
|
| 366 |
+
82 78 79 2
|
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+
83 78 83 am
|
| 368 |
+
84 80 81 1
|
| 369 |
+
85 81 82 1
|
| 370 |
+
86 83 84 1
|
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+
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|
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|
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89 85 86 2
|
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90 85 89 am
|
| 375 |
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91 87 88 1
|
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|
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93 90 91 1
|
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|
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+
95 91 92 2
|
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96 91 100 am
|
| 381 |
+
97 93 94 1
|
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98 94 95 ar
|
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99 94 96 ar
|
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100 95 97 ar
|
| 385 |
+
101 96 98 ar
|
| 386 |
+
102 97 99 ar
|
| 387 |
+
103 98 99 ar
|
| 388 |
+
104 100 101 1
|
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105 101 102 1
|
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+
106 101 104 1
|
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+
107 102 103 2
|
| 392 |
+
108 102 111 am
|
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+
109 104 105 1
|
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+
110 105 106 ar
|
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+
111 105 107 ar
|
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+
112 106 108 ar
|
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113 107 109 ar
|
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+
114 108 110 ar
|
| 399 |
+
115 109 110 ar
|
| 400 |
+
116 111 112 1
|
| 401 |
+
117 112 113 1
|
| 402 |
+
118 112 115 1
|
| 403 |
+
119 113 114 2
|
| 404 |
+
120 113 118 am
|
| 405 |
+
121 115 116 1
|
| 406 |
+
122 115 117 1
|
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+
123 118 119 1
|
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+
124 119 120 1
|
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+
125 119 122 1
|
| 410 |
+
126 120 121 2
|
| 411 |
+
127 120 127 am
|
| 412 |
+
128 122 123 1
|
| 413 |
+
129 123 124 1
|
| 414 |
+
130 124 125 ar
|
| 415 |
+
131 124 126 ar
|
| 416 |
+
132 127 128 1
|
| 417 |
+
133 127 133 1
|
| 418 |
+
134 128 129 1
|
| 419 |
+
135 128 131 1
|
| 420 |
+
136 129 130 2
|
| 421 |
+
137 129 134 am
|
| 422 |
+
138 131 132 1
|
| 423 |
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139 132 133 1
|
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|
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+
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|
| 426 |
+
142 3 137 1
|
| 427 |
+
143 4 138 1
|
| 428 |
+
144 5 139 1
|
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+
145 8 140 1
|
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146 9 141 1
|
| 431 |
+
147 9 142 1
|
| 432 |
+
148 9 143 1
|
| 433 |
+
149 10 144 1
|
| 434 |
+
150 10 145 1
|
| 435 |
+
151 10 146 1
|
| 436 |
+
152 12 147 1
|
| 437 |
+
153 15 148 1
|
| 438 |
+
154 15 149 1
|
| 439 |
+
155 16 150 1
|
| 440 |
+
156 16 151 1
|
| 441 |
+
157 17 152 1
|
| 442 |
+
158 17 153 1
|
| 443 |
+
159 18 154 1
|
| 444 |
+
160 19 155 1
|
| 445 |
+
161 22 156 1
|
| 446 |
+
162 22 157 1
|
| 447 |
+
163 23 158 1
|
| 448 |
+
164 24 159 1
|
| 449 |
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165 24 160 1
|
| 450 |
+
166 24 161 1
|
| 451 |
+
167 25 162 1
|
| 452 |
+
168 25 163 1
|
| 453 |
+
169 25 164 1
|
| 454 |
+
170 26 165 1
|
| 455 |
+
171 27 166 1
|
| 456 |
+
172 30 167 1
|
| 457 |
+
173 30 168 1
|
| 458 |
+
174 31 169 1
|
| 459 |
+
175 31 170 1
|
| 460 |
+
176 32 171 1
|
| 461 |
+
177 32 172 1
|
| 462 |
+
178 33 173 1
|
| 463 |
+
179 35 174 1
|
| 464 |
+
180 35 175 1
|
| 465 |
+
181 36 176 1
|
| 466 |
+
182 36 177 1
|
| 467 |
+
183 37 178 1
|
| 468 |
+
184 38 179 1
|
| 469 |
+
185 41 180 1
|
| 470 |
+
186 41 181 1
|
| 471 |
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187 41 182 1
|
| 472 |
+
188 42 183 1
|
| 473 |
+
189 43 184 1
|
| 474 |
+
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|
| 475 |
+
191 46 186 1
|
| 476 |
+
192 47 187 1
|
| 477 |
+
193 47 188 1
|
| 478 |
+
194 48 189 1
|
| 479 |
+
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|
| 480 |
+
196 49 191 1
|
| 481 |
+
197 51 192 1
|
| 482 |
+
198 51 193 1
|
| 483 |
+
199 52 194 1
|
| 484 |
+
200 52 195 1
|
| 485 |
+
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|
| 486 |
+
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|
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+
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|
| 488 |
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|
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|
| 490 |
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|
| 491 |
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|
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+
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|
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+
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|
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+
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|
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|
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212 67 207 1
|
| 497 |
+
213 67 208 1
|
| 498 |
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214 67 209 1
|
| 499 |
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215 68 210 1
|
| 500 |
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216 68 211 1
|
| 501 |
+
217 68 212 1
|
| 502 |
+
218 70 213 1
|
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219 73 214 1
|
| 504 |
+
220 73 215 1
|
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+
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|
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222 74 217 1
|
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+
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|
| 508 |
+
224 75 219 1
|
| 509 |
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225 77 220 1
|
| 510 |
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226 80 221 1
|
| 511 |
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227 80 222 1
|
| 512 |
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228 81 223 1
|
| 513 |
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229 81 224 1
|
| 514 |
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|
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|
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|
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|
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234 87 229 1
|
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235 87 230 1
|
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|
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237 89 232 1
|
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238 90 233 1
|
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|
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240 93 235 1
|
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+
241 95 236 1
|
| 526 |
+
242 96 237 1
|
| 527 |
+
243 97 238 1
|
| 528 |
+
244 98 239 1
|
| 529 |
+
245 99 240 1
|
| 530 |
+
246 100 241 1
|
| 531 |
+
247 101 242 1
|
| 532 |
+
248 104 243 1
|
| 533 |
+
249 104 244 1
|
| 534 |
+
250 106 245 1
|
| 535 |
+
251 107 246 1
|
| 536 |
+
252 108 247 1
|
| 537 |
+
253 109 248 1
|
| 538 |
+
254 110 249 1
|
| 539 |
+
255 111 250 1
|
| 540 |
+
256 112 251 1
|
| 541 |
+
257 115 252 1
|
| 542 |
+
258 116 253 1
|
| 543 |
+
259 117 254 1
|
| 544 |
+
260 117 255 1
|
| 545 |
+
261 117 256 1
|
| 546 |
+
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| 547 |
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| 548 |
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| 549 |
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| 558 |
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@<TRIPOS>SUBSTRUCTURE
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| 562 |
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1 ACE 1
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| 563 |
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|
6seo/6seo_ligand.sdf
ADDED
|
@@ -0,0 +1,551 @@
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| 1 |
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6seo_ligand
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| 2 |
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-I-interpret-
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| 400 |
+
120121 2 0 0 0
|
| 401 |
+
120127 1 0 0 0
|
| 402 |
+
122123 1 0 0 0
|
| 403 |
+
123124 1 0 0 0
|
| 404 |
+
124125 2 0 0 0
|
| 405 |
+
124126 1 0 0 0
|
| 406 |
+
127128 1 0 0 0
|
| 407 |
+
127133 1 0 0 0
|
| 408 |
+
128129 1 0 0 0
|
| 409 |
+
128131 1 0 0 0
|
| 410 |
+
129130 2 0 0 0
|
| 411 |
+
129134 1 0 0 0
|
| 412 |
+
131132 1 0 0 0
|
| 413 |
+
132133 1 0 0 0
|
| 414 |
+
3135 1 0 0 0
|
| 415 |
+
3136 1 0 0 0
|
| 416 |
+
3137 1 0 0 0
|
| 417 |
+
4138 1 0 0 0
|
| 418 |
+
5139 1 0 0 0
|
| 419 |
+
8140 1 0 0 0
|
| 420 |
+
9141 1 0 0 0
|
| 421 |
+
9142 1 0 0 0
|
| 422 |
+
9143 1 0 0 0
|
| 423 |
+
10144 1 0 0 0
|
| 424 |
+
10145 1 0 0 0
|
| 425 |
+
10146 1 0 0 0
|
| 426 |
+
12147 1 0 0 0
|
| 427 |
+
15148 1 0 0 0
|
| 428 |
+
15149 1 0 0 0
|
| 429 |
+
16150 1 0 0 0
|
| 430 |
+
16151 1 0 0 0
|
| 431 |
+
17152 1 0 0 0
|
| 432 |
+
17153 1 0 0 0
|
| 433 |
+
18154 1 0 0 0
|
| 434 |
+
19155 1 0 0 0
|
| 435 |
+
22156 1 0 0 0
|
| 436 |
+
22157 1 0 0 0
|
| 437 |
+
23158 1 0 0 0
|
| 438 |
+
24159 1 0 0 0
|
| 439 |
+
24160 1 0 0 0
|
| 440 |
+
24161 1 0 0 0
|
| 441 |
+
25162 1 0 0 0
|
| 442 |
+
25163 1 0 0 0
|
| 443 |
+
25164 1 0 0 0
|
| 444 |
+
26165 1 0 0 0
|
| 445 |
+
27166 1 0 0 0
|
| 446 |
+
30167 1 0 0 0
|
| 447 |
+
30168 1 0 0 0
|
| 448 |
+
31169 1 0 0 0
|
| 449 |
+
31170 1 0 0 0
|
| 450 |
+
32171 1 0 0 0
|
| 451 |
+
32172 1 0 0 0
|
| 452 |
+
33173 1 0 0 0
|
| 453 |
+
35174 1 0 0 0
|
| 454 |
+
36175 1 0 0 0
|
| 455 |
+
36176 1 0 0 0
|
| 456 |
+
37177 1 0 0 0
|
| 457 |
+
38178 1 0 0 0
|
| 458 |
+
41179 1 0 0 0
|
| 459 |
+
41180 1 0 0 0
|
| 460 |
+
41181 1 0 0 0
|
| 461 |
+
42182 1 0 0 0
|
| 462 |
+
43183 1 0 0 0
|
| 463 |
+
46184 1 0 0 0
|
| 464 |
+
46185 1 0 0 0
|
| 465 |
+
47186 1 0 0 0
|
| 466 |
+
47187 1 0 0 0
|
| 467 |
+
48188 1 0 0 0
|
| 468 |
+
48189 1 0 0 0
|
| 469 |
+
49190 1 0 0 0
|
| 470 |
+
51191 1 0 0 0
|
| 471 |
+
51192 1 0 0 0
|
| 472 |
+
52193 1 0 0 0
|
| 473 |
+
53194 1 0 0 0
|
| 474 |
+
54195 1 0 0 0
|
| 475 |
+
57196 1 0 0 0
|
| 476 |
+
57197 1 0 0 0
|
| 477 |
+
60198 1 0 0 0
|
| 478 |
+
60199 1 0 0 0
|
| 479 |
+
61200 1 0 0 0
|
| 480 |
+
62201 1 0 0 0
|
| 481 |
+
65202 1 0 0 0
|
| 482 |
+
65203 1 0 0 0
|
| 483 |
+
66204 1 0 0 0
|
| 484 |
+
67205 1 0 0 0
|
| 485 |
+
67206 1 0 0 0
|
| 486 |
+
67207 1 0 0 0
|
| 487 |
+
68208 1 0 0 0
|
| 488 |
+
68209 1 0 0 0
|
| 489 |
+
68210 1 0 0 0
|
| 490 |
+
70211 1 0 0 0
|
| 491 |
+
73212 1 0 0 0
|
| 492 |
+
73213 1 0 0 0
|
| 493 |
+
74214 1 0 0 0
|
| 494 |
+
74215 1 0 0 0
|
| 495 |
+
75216 1 0 0 0
|
| 496 |
+
75217 1 0 0 0
|
| 497 |
+
77218 1 0 0 0
|
| 498 |
+
80219 1 0 0 0
|
| 499 |
+
80220 1 0 0 0
|
| 500 |
+
81221 1 0 0 0
|
| 501 |
+
81222 1 0 0 0
|
| 502 |
+
82223 1 0 0 0
|
| 503 |
+
82224 1 0 0 0
|
| 504 |
+
83225 1 0 0 0
|
| 505 |
+
84226 1 0 0 0
|
| 506 |
+
87227 1 0 0 0
|
| 507 |
+
87228 1 0 0 0
|
| 508 |
+
88229 1 0 0 0
|
| 509 |
+
89230 1 0 0 0
|
| 510 |
+
90231 1 0 0 0
|
| 511 |
+
93232 1 0 0 0
|
| 512 |
+
93233 1 0 0 0
|
| 513 |
+
95234 1 0 0 0
|
| 514 |
+
96235 1 0 0 0
|
| 515 |
+
97236 1 0 0 0
|
| 516 |
+
98237 1 0 0 0
|
| 517 |
+
99238 1 0 0 0
|
| 518 |
+
100239 1 0 0 0
|
| 519 |
+
101240 1 0 0 0
|
| 520 |
+
104241 1 0 0 0
|
| 521 |
+
104242 1 0 0 0
|
| 522 |
+
106243 1 0 0 0
|
| 523 |
+
107244 1 0 0 0
|
| 524 |
+
108245 1 0 0 0
|
| 525 |
+
109246 1 0 0 0
|
| 526 |
+
110247 1 0 0 0
|
| 527 |
+
111248 1 0 0 0
|
| 528 |
+
112249 1 0 0 0
|
| 529 |
+
115250 1 0 0 0
|
| 530 |
+
116251 1 0 0 0
|
| 531 |
+
117252 1 0 0 0
|
| 532 |
+
117253 1 0 0 0
|
| 533 |
+
117254 1 0 0 0
|
| 534 |
+
118255 1 0 0 0
|
| 535 |
+
119256 1 0 0 0
|
| 536 |
+
122257 1 0 0 0
|
| 537 |
+
122258 1 0 0 0
|
| 538 |
+
123259 1 0 0 0
|
| 539 |
+
123260 1 0 0 0
|
| 540 |
+
126261 1 0 0 0
|
| 541 |
+
128262 1 0 0 0
|
| 542 |
+
131263 1 0 0 0
|
| 543 |
+
131264 1 0 0 0
|
| 544 |
+
132265 1 0 0 0
|
| 545 |
+
132266 1 0 0 0
|
| 546 |
+
133267 1 0 0 0
|
| 547 |
+
133268 1 0 0 0
|
| 548 |
+
134269 1 0 0 0
|
| 549 |
+
134270 1 0 0 0
|
| 550 |
+
M END
|
| 551 |
+
$$$$
|
6seo/6seo_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6seo/6seo_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6seo/6seo_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6seo/6seo_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,387 @@
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|
| 1 |
+
COMPND 6seo_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -7.763 -1.993 7.782 1.00 0.00 C
|
| 3 |
+
HETATM 2 O1 UNL 1 -7.868 -3.044 8.406 1.00 0.00 O
|
| 4 |
+
HETATM 3 C2 UNL 1 -8.219 -0.675 8.353 1.00 0.00 C
|
| 5 |
+
HETATM 4 N1 UNL 1 -7.266 -1.905 6.498 1.00 0.00 N
|
| 6 |
+
HETATM 5 C3 UNL 1 -6.611 -3.069 5.893 1.00 0.00 C
|
| 7 |
+
HETATM 6 C4 UNL 1 -5.106 -2.990 6.261 1.00 0.00 C
|
| 8 |
+
HETATM 7 O2 UNL 1 -4.548 -1.894 6.393 1.00 0.00 O
|
| 9 |
+
HETATM 8 C5 UNL 1 -6.820 -3.148 4.365 1.00 0.00 C
|
| 10 |
+
HETATM 9 C6 UNL 1 -8.304 -3.342 4.027 1.00 0.00 C
|
| 11 |
+
HETATM 10 C7 UNL 1 -6.263 -1.942 3.604 1.00 0.00 C
|
| 12 |
+
HETATM 11 N2 UNL 1 -4.394 -4.162 6.379 1.00 0.00 N
|
| 13 |
+
HETATM 12 C8 UNL 1 -3.053 -4.185 6.989 1.00 0.00 C
|
| 14 |
+
HETATM 13 C9 UNL 1 -1.890 -3.870 6.016 1.00 0.00 C
|
| 15 |
+
HETATM 14 O3 UNL 1 -0.789 -4.432 6.102 1.00 0.00 O
|
| 16 |
+
HETATM 15 C10 UNL 1 -2.955 -5.594 7.583 1.00 0.00 C
|
| 17 |
+
HETATM 16 C11 UNL 1 -3.772 -6.426 6.602 1.00 0.00 C
|
| 18 |
+
HETATM 17 C12 UNL 1 -4.947 -5.507 6.297 1.00 0.00 C
|
| 19 |
+
HETATM 18 N3 UNL 1 -2.114 -2.801 5.183 1.00 0.00 N
|
| 20 |
+
HETATM 19 C13 UNL 1 -1.092 -2.214 4.320 1.00 0.00 C
|
| 21 |
+
HETATM 20 C14 UNL 1 -0.727 -3.189 3.150 1.00 0.00 C
|
| 22 |
+
HETATM 21 O4 UNL 1 -1.366 -4.211 2.901 1.00 0.00 O
|
| 23 |
+
HETATM 22 C15 UNL 1 0.137 -1.676 5.097 1.00 0.00 C
|
| 24 |
+
HETATM 23 C16 UNL 1 -0.105 -0.373 5.898 1.00 0.00 C
|
| 25 |
+
HETATM 24 C17 UNL 1 -1.005 -0.572 7.122 1.00 0.00 C
|
| 26 |
+
HETATM 25 C18 UNL 1 1.241 0.202 6.355 1.00 0.00 C
|
| 27 |
+
HETATM 26 N4 UNL 1 0.341 -2.768 2.380 1.00 0.00 N
|
| 28 |
+
HETATM 27 C19 UNL 1 0.942 -3.506 1.269 1.00 0.00 C
|
| 29 |
+
HETATM 28 C20 UNL 1 0.364 -3.011 -0.073 1.00 0.00 C
|
| 30 |
+
HETATM 29 O5 UNL 1 -0.820 -2.733 -0.239 1.00 0.00 O
|
| 31 |
+
HETATM 30 C21 UNL 1 0.883 -5.038 1.393 1.00 0.00 C
|
| 32 |
+
HETATM 31 C22 UNL 1 1.853 -5.779 0.457 1.00 0.00 C
|
| 33 |
+
HETATM 32 C23 UNL 1 1.821 -7.291 0.686 1.00 0.00 C
|
| 34 |
+
HETATM 33 N5 UNL 1 2.338 -7.632 1.996 1.00 0.00 N
|
| 35 |
+
HETATM 34 C24 UNL 1 3.657 -7.741 2.255 1.00 0.00 C
|
| 36 |
+
HETATM 35 N6 UNL 1 4.593 -7.414 1.446 1.00 0.00 N
|
| 37 |
+
HETATM 36 N7 UNL 1 3.880 -8.227 3.492 1.00 0.00 N
|
| 38 |
+
HETATM 37 N8 UNL 1 1.274 -3.020 -1.119 1.00 0.00 N
|
| 39 |
+
HETATM 38 C25 UNL 1 1.031 -2.282 -2.372 1.00 0.00 C
|
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| 43 |
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| 215 |
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| 216 |
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| 217 |
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| 218 |
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| 219 |
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| 220 |
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| 222 |
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| 225 |
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| 228 |
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| 230 |
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| 231 |
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| 232 |
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| 233 |
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| 234 |
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| 235 |
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| 236 |
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| 237 |
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| 238 |
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HETATM 237 HA3 UNL 1 1.412 5.900 -8.256 1.00 0.00 H
|
| 239 |
+
HETATM 238 HA4 UNL 1 3.181 5.268 -9.873 1.00 0.00 H
|
| 240 |
+
HETATM 239 HA5 UNL 1 5.488 1.533 -3.671 1.00 0.00 H
|
| 241 |
+
HETATM 240 HA6 UNL 1 4.452 1.167 -0.892 1.00 0.00 H
|
| 242 |
+
HETATM 241 HA7 UNL 1 6.908 -0.312 -1.987 1.00 0.00 H
|
| 243 |
+
HETATM 242 HA8 UNL 1 5.329 -0.994 -2.250 1.00 0.00 H
|
| 244 |
+
HETATM 243 HA9 UNL 1 8.062 -0.868 0.016 1.00 0.00 H
|
| 245 |
+
HETATM 244 HB0 UNL 1 3.761 -1.257 -0.102 1.00 0.00 H
|
| 246 |
+
HETATM 245 HB1 UNL 1 8.098 -2.028 2.190 1.00 0.00 H
|
| 247 |
+
HETATM 246 HB2 UNL 1 3.831 -2.403 2.105 1.00 0.00 H
|
| 248 |
+
HETATM 247 HB3 UNL 1 5.982 -2.815 3.227 1.00 0.00 H
|
| 249 |
+
HETATM 248 HB4 UNL 1 5.534 3.404 -2.478 1.00 0.00 H
|
| 250 |
+
HETATM 249 HB5 UNL 1 7.445 4.342 -0.519 1.00 0.00 H
|
| 251 |
+
HETATM 250 HB6 UNL 1 8.873 4.058 -2.608 1.00 0.00 H
|
| 252 |
+
HETATM 251 HB7 UNL 1 9.681 6.186 -2.459 1.00 0.00 H
|
| 253 |
+
HETATM 252 HB8 UNL 1 7.141 4.622 -4.361 1.00 0.00 H
|
| 254 |
+
HETATM 253 HB9 UNL 1 7.147 6.304 -3.779 1.00 0.00 H
|
| 255 |
+
HETATM 254 HC0 UNL 1 8.603 5.625 -4.474 1.00 0.00 H
|
| 256 |
+
HETATM 255 HC1 UNL 1 7.273 6.803 -0.639 1.00 0.00 H
|
| 257 |
+
HETATM 256 HC2 UNL 1 6.026 8.673 -0.399 1.00 0.00 H
|
| 258 |
+
HETATM 257 HC3 UNL 1 3.666 8.953 -0.959 1.00 0.00 H
|
| 259 |
+
HETATM 258 HC4 UNL 1 3.432 7.255 -1.212 1.00 0.00 H
|
| 260 |
+
HETATM 259 HC5 UNL 1 4.803 7.336 -3.279 1.00 0.00 H
|
| 261 |
+
HETATM 260 HC6 UNL 1 3.566 8.578 -3.334 1.00 0.00 H
|
| 262 |
+
HETATM 261 HC7 UNL 1 6.091 10.999 -2.623 1.00 0.00 H
|
| 263 |
+
HETATM 262 HC8 UNL 1 3.242 9.627 0.900 1.00 0.00 H
|
| 264 |
+
HETATM 263 HC9 UNL 1 4.185 10.697 3.584 1.00 0.00 H
|
| 265 |
+
HETATM 264 HD0 UNL 1 2.572 10.773 2.866 1.00 0.00 H
|
| 266 |
+
HETATM 265 HD1 UNL 1 3.059 8.947 4.798 1.00 0.00 H
|
| 267 |
+
HETATM 266 HD2 UNL 1 2.147 8.462 3.351 1.00 0.00 H
|
| 268 |
+
HETATM 267 HD3 UNL 1 3.939 6.858 3.344 1.00 0.00 H
|
| 269 |
+
HETATM 268 HD4 UNL 1 5.137 8.067 3.864 1.00 0.00 H
|
| 270 |
+
HETATM 269 HD5 UNL 1 5.303 12.621 0.573 1.00 0.00 H
|
| 271 |
+
HETATM 270 HD6 UNL 1 3.646 12.155 0.812 1.00 0.00 H
|
| 272 |
+
CONECT 1 2 2 3 4
|
| 273 |
+
CONECT 3 135 136 137
|
| 274 |
+
CONECT 4 5 138
|
| 275 |
+
CONECT 5 6 8 139
|
| 276 |
+
CONECT 6 7 7 11
|
| 277 |
+
CONECT 8 9 10 140
|
| 278 |
+
CONECT 9 141 142 143
|
| 279 |
+
CONECT 10 144 145 146
|
| 280 |
+
CONECT 11 12 17
|
| 281 |
+
CONECT 12 13 15 147
|
| 282 |
+
CONECT 13 14 14 18
|
| 283 |
+
CONECT 15 16 148 149
|
| 284 |
+
CONECT 16 17 150 151
|
| 285 |
+
CONECT 17 152 153
|
| 286 |
+
CONECT 18 19 154
|
| 287 |
+
CONECT 19 20 22 155
|
| 288 |
+
CONECT 20 21 21 26
|
| 289 |
+
CONECT 22 23 156 157
|
| 290 |
+
CONECT 23 24 25 158
|
| 291 |
+
CONECT 24 159 160 161
|
| 292 |
+
CONECT 25 162 163 164
|
| 293 |
+
CONECT 26 27 165
|
| 294 |
+
CONECT 27 28 30 166
|
| 295 |
+
CONECT 28 29 29 37
|
| 296 |
+
CONECT 30 31 167 168
|
| 297 |
+
CONECT 31 32 169 170
|
| 298 |
+
CONECT 32 33 171 172
|
| 299 |
+
CONECT 33 34 173
|
| 300 |
+
CONECT 34 35 35 36
|
| 301 |
+
CONECT 35 174
|
| 302 |
+
CONECT 36 175 176
|
| 303 |
+
CONECT 37 38 177
|
| 304 |
+
CONECT 38 39 41 178
|
| 305 |
+
CONECT 39 40 40 42
|
| 306 |
+
CONECT 41 179 180 181
|
| 307 |
+
CONECT 42 43 182
|
| 308 |
+
CONECT 43 44 46 183
|
| 309 |
+
CONECT 44 45 45 53
|
| 310 |
+
CONECT 46 47 184 185
|
| 311 |
+
CONECT 47 48 186 187
|
| 312 |
+
CONECT 48 49 188 189
|
| 313 |
+
CONECT 49 50 190
|
| 314 |
+
CONECT 50 51 52 52
|
| 315 |
+
CONECT 51 191 192
|
| 316 |
+
CONECT 52 193
|
| 317 |
+
CONECT 53 54 194
|
| 318 |
+
CONECT 54 55 57 195
|
| 319 |
+
CONECT 55 56 56 61
|
| 320 |
+
CONECT 57 58 196 197
|
| 321 |
+
CONECT 58 59 59 60
|
| 322 |
+
CONECT 60 198 199
|
| 323 |
+
CONECT 61 62 200
|
| 324 |
+
CONECT 62 63 65 201
|
| 325 |
+
CONECT 63 64 64 69
|
| 326 |
+
CONECT 65 66 202 203
|
| 327 |
+
CONECT 66 67 68 204
|
| 328 |
+
CONECT 67 205 206 207
|
| 329 |
+
CONECT 68 208 209 210
|
| 330 |
+
CONECT 69 70 75
|
| 331 |
+
CONECT 70 71 73 211
|
| 332 |
+
CONECT 71 72 72 76
|
| 333 |
+
CONECT 73 74 212 213
|
| 334 |
+
CONECT 74 75 214 215
|
| 335 |
+
CONECT 75 216 217
|
| 336 |
+
CONECT 76 77 82
|
| 337 |
+
CONECT 77 78 80 218
|
| 338 |
+
CONECT 78 79 79 83
|
| 339 |
+
CONECT 80 81 219 220
|
| 340 |
+
CONECT 81 82 221 222
|
| 341 |
+
CONECT 82 223 224
|
| 342 |
+
CONECT 83 84 225
|
| 343 |
+
CONECT 84 85 87 226
|
| 344 |
+
CONECT 85 86 86 89
|
| 345 |
+
CONECT 87 88 227 228
|
| 346 |
+
CONECT 88 229
|
| 347 |
+
CONECT 89 90 230
|
| 348 |
+
CONECT 90 91 93 231
|
| 349 |
+
CONECT 91 92 92 100
|
| 350 |
+
CONECT 93 94 232 233
|
| 351 |
+
CONECT 94 95 95 96
|
| 352 |
+
CONECT 95 97 234
|
| 353 |
+
CONECT 96 98 98 235
|
| 354 |
+
CONECT 97 99 99 236
|
| 355 |
+
CONECT 98 99 237
|
| 356 |
+
CONECT 99 238
|
| 357 |
+
CONECT 100 101 239
|
| 358 |
+
CONECT 101 102 104 240
|
| 359 |
+
CONECT 102 103 103 111
|
| 360 |
+
CONECT 104 105 241 242
|
| 361 |
+
CONECT 105 106 106 107
|
| 362 |
+
CONECT 106 108 243
|
| 363 |
+
CONECT 107 109 109 244
|
| 364 |
+
CONECT 108 110 110 245
|
| 365 |
+
CONECT 109 110 246
|
| 366 |
+
CONECT 110 247
|
| 367 |
+
CONECT 111 112 248
|
| 368 |
+
CONECT 112 113 115 249
|
| 369 |
+
CONECT 113 114 114 118
|
| 370 |
+
CONECT 115 116 117 250
|
| 371 |
+
CONECT 116 251
|
| 372 |
+
CONECT 117 252 253 254
|
| 373 |
+
CONECT 118 119 255
|
| 374 |
+
CONECT 119 120 122 256
|
| 375 |
+
CONECT 120 121 121 127
|
| 376 |
+
CONECT 122 123 257 258
|
| 377 |
+
CONECT 123 124 259 260
|
| 378 |
+
CONECT 124 125 125 126
|
| 379 |
+
CONECT 126 261
|
| 380 |
+
CONECT 127 128 133
|
| 381 |
+
CONECT 128 129 131 262
|
| 382 |
+
CONECT 129 130 130 134
|
| 383 |
+
CONECT 131 132 263 264
|
| 384 |
+
CONECT 132 133 265 266
|
| 385 |
+
CONECT 133 267 268
|
| 386 |
+
CONECT 134 269 270
|
| 387 |
+
END
|
6sfc/6sfc_ligand.mol2
ADDED
|
@@ -0,0 +1,97 @@
|
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|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sat Aug 7 21:31:21 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6sfc_ligand
|
| 7 |
+
39 42 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 34.5850 -0.7500 35.5720 C.2 1 L9T -0.0118
|
| 14 |
+
2 C2 32.7860 -1.0970 36.7560 C.2 1 L9T 0.1692
|
| 15 |
+
3 C3 30.6070 -1.5150 37.9150 C.3 1 L9T 0.0537
|
| 16 |
+
4 C7 27.6010 -0.6450 35.0460 C.ar 1 L9T -0.0481
|
| 17 |
+
5 C8 28.0820 0.2820 35.9550 C.ar 1 L9T 0.1167
|
| 18 |
+
6 C9 28.5670 2.1300 37.1360 C.3 1 L9T 0.1850
|
| 19 |
+
7 C10 29.0430 -0.0380 36.8820 C.ar 1 L9T 0.1257
|
| 20 |
+
8 C11 34.4120 0.5450 36.0080 C.2 1 L9T 0.0397
|
| 21 |
+
9 C12 35.5270 1.3120 35.8240 C.2 1 L9T 0.0211
|
| 22 |
+
10 C13 36.6690 0.9200 35.0290 C.2 1 L9T -0.0485
|
| 23 |
+
11 C14 37.3830 2.0530 34.8460 C.2 1 L9T 0.0456
|
| 24 |
+
12 C15 37.0830 4.4370 35.5810 C.3 1 L9T 0.0575
|
| 25 |
+
13 N2 36.7030 3.0380 35.4690 N.pl3 1 L9T -0.2195
|
| 26 |
+
14 N3 35.4890 2.6470 35.9200 N.2 1 L9T -0.2320
|
| 27 |
+
15 S 32.9590 0.6240 36.9690 S.3 1 L9T 0.0053
|
| 28 |
+
16 N 33.7960 -1.6680 36.1850 N.2 1 L9T -0.3082
|
| 29 |
+
17 C 35.7680 -1.3420 34.8800 C.3 1 L9T -0.0318
|
| 30 |
+
18 N1 31.6150 -1.7240 36.8960 N.3 1 L9T -0.2162
|
| 31 |
+
19 C4 29.3630 -1.3730 37.0970 C.ar 1 L9T -0.0024
|
| 32 |
+
20 C5 29.0050 -2.2880 36.1050 C.ar 1 L9T -0.0780
|
| 33 |
+
21 O2 27.7760 1.6240 36.0540 O.3 1 L9T -0.2932
|
| 34 |
+
22 O1 29.3140 1.0450 37.6950 O.3 1 L9T -0.2955
|
| 35 |
+
23 C6 28.0930 -1.9400 35.1170 C.ar 1 L9T -0.0881
|
| 36 |
+
24 H1 30.8093 -0.6034 38.4963 H 1 L9T 0.0628
|
| 37 |
+
25 H2 30.5417 -2.3768 38.5954 H 1 L9T 0.0628
|
| 38 |
+
26 H3 26.8630 -0.3674 34.3021 H 1 L9T 0.0456
|
| 39 |
+
27 H4 27.9108 2.5642 37.9047 H 1 L9T 0.0970
|
| 40 |
+
28 H5 29.2560 2.9022 36.7632 H 1 L9T 0.0970
|
| 41 |
+
29 H6 36.9040 -0.0761 34.6568 H 1 L9T 0.0322
|
| 42 |
+
30 H7 38.3218 2.1515 34.3029 H 1 L9T 0.0983
|
| 43 |
+
31 H8 36.3150 4.9811 36.1504 H 1 L9T 0.0600
|
| 44 |
+
32 H9 37.1725 4.8743 34.5756 H 1 L9T 0.0600
|
| 45 |
+
33 H10 38.0489 4.5141 36.1017 H 1 L9T 0.0600
|
| 46 |
+
34 H11 35.5765 -2.4049 34.6710 H 1 L9T 0.0381
|
| 47 |
+
35 H12 36.6544 -1.2490 35.5247 H 1 L9T 0.0381
|
| 48 |
+
36 H13 35.9447 -0.8084 33.9344 H 1 L9T 0.0381
|
| 49 |
+
37 H14 31.8729 -2.7696 36.9774 H 1 L9T 0.1725
|
| 50 |
+
38 H15 29.4431 -3.2795 36.1060 H 1 L9T 0.0437
|
| 51 |
+
39 H16 27.7646 -2.6828 34.3990 H 1 L9T 0.0479
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 8 2
|
| 54 |
+
2 16 1 1
|
| 55 |
+
3 1 17 1
|
| 56 |
+
4 2 15 1
|
| 57 |
+
5 2 16 2
|
| 58 |
+
6 18 2 1
|
| 59 |
+
7 3 18 1
|
| 60 |
+
8 19 3 1
|
| 61 |
+
9 5 4 ar
|
| 62 |
+
10 4 23 ar
|
| 63 |
+
11 7 5 ar
|
| 64 |
+
12 5 21 1
|
| 65 |
+
13 21 6 1
|
| 66 |
+
14 6 22 1
|
| 67 |
+
15 19 7 ar
|
| 68 |
+
16 7 22 1
|
| 69 |
+
17 8 9 1
|
| 70 |
+
18 15 8 1
|
| 71 |
+
19 9 10 1
|
| 72 |
+
20 9 14 2
|
| 73 |
+
21 10 11 2
|
| 74 |
+
22 11 13 1
|
| 75 |
+
23 13 12 1
|
| 76 |
+
24 14 13 1
|
| 77 |
+
25 19 20 ar
|
| 78 |
+
26 20 23 ar
|
| 79 |
+
27 3 24 1
|
| 80 |
+
28 3 25 1
|
| 81 |
+
29 4 26 1
|
| 82 |
+
30 6 27 1
|
| 83 |
+
31 6 28 1
|
| 84 |
+
32 10 29 1
|
| 85 |
+
33 11 30 1
|
| 86 |
+
34 12 31 1
|
| 87 |
+
35 12 32 1
|
| 88 |
+
36 12 33 1
|
| 89 |
+
37 17 34 1
|
| 90 |
+
38 17 35 1
|
| 91 |
+
39 17 36 1
|
| 92 |
+
40 18 37 1
|
| 93 |
+
41 20 38 1
|
| 94 |
+
42 23 39 1
|
| 95 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 96 |
+
1 L9T 1
|
| 97 |
+
|
6sfc/6sfc_ligand.sdf
ADDED
|
@@ -0,0 +1,87 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
6sfc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 42 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
34.5850 -0.7500 35.5720 C 0 0 0 0 0
|
| 6 |
+
32.7860 -1.0970 36.7560 C 0 0 0 0 0
|
| 7 |
+
30.6070 -1.5150 37.9150 C 0 0 0 0 0
|
| 8 |
+
27.6010 -0.6450 35.0460 C 0 0 0 0 0
|
| 9 |
+
28.0820 0.2820 35.9550 C 0 0 0 0 0
|
| 10 |
+
28.5670 2.1300 37.1360 C 0 0 0 0 0
|
| 11 |
+
29.0430 -0.0380 36.8820 C 0 0 0 0 0
|
| 12 |
+
34.4120 0.5450 36.0080 C 0 0 0 0 0
|
| 13 |
+
35.5270 1.3120 35.8240 C 0 0 0 0 0
|
| 14 |
+
36.6690 0.9200 35.0290 C 0 0 0 0 0
|
| 15 |
+
37.3830 2.0530 34.8460 C 0 0 0 0 0
|
| 16 |
+
37.0830 4.4370 35.5810 C 0 0 0 0 0
|
| 17 |
+
36.7030 3.0380 35.4690 N 0 0 0 0 0
|
| 18 |
+
35.4890 2.6470 35.9200 N 0 0 0 0 0
|
| 19 |
+
32.9590 0.6240 36.9690 S 0 0 0 0 0
|
| 20 |
+
33.7960 -1.6680 36.1850 N 0 0 0 0 0
|
| 21 |
+
35.7680 -1.3420 34.8800 C 0 0 0 0 0
|
| 22 |
+
31.6150 -1.7240 36.8960 N 0 0 0 0 0
|
| 23 |
+
29.3630 -1.3730 37.0970 C 0 0 0 0 0
|
| 24 |
+
29.0050 -2.2880 36.1050 C 0 0 0 0 0
|
| 25 |
+
27.7760 1.6240 36.0540 O 0 0 0 0 0
|
| 26 |
+
29.3140 1.0450 37.6950 O 0 0 0 0 0
|
| 27 |
+
28.0930 -1.9400 35.1170 C 0 0 0 0 0
|
| 28 |
+
30.8072 -0.6518 38.5498 H 0 0 0 0 0
|
| 29 |
+
30.5549 -2.3244 38.6432 H 0 0 0 0 0
|
| 30 |
+
26.8589 -0.3659 34.2980 H 0 0 0 0 0
|
| 31 |
+
27.9214 2.5694 37.8965 H 0 0 0 0 0
|
| 32 |
+
29.2454 2.9021 36.7730 H 0 0 0 0 0
|
| 33 |
+
36.9042 -0.0770 34.6565 H 0 0 0 0 0
|
| 34 |
+
38.3226 2.1515 34.3024 H 0 0 0 0 0
|
| 35 |
+
38.0402 4.5120 36.0971 H 0 0 0 0 0
|
| 36 |
+
37.1714 4.8691 34.5842 H 0 0 0 0 0
|
| 37 |
+
36.3213 4.9750 36.1454 H 0 0 0 0 0
|
| 38 |
+
35.9420 -0.8124 33.9433 H 0 0 0 0 0
|
| 39 |
+
36.6456 -1.2492 35.5198 H 0 0 0 0 0
|
| 40 |
+
35.5771 -2.3951 34.6734 H 0 0 0 0 0
|
| 41 |
+
31.4045 -2.4384 36.1991 H 0 0 0 0 0
|
| 42 |
+
29.4455 -3.2850 36.1060 H 0 0 0 0 0
|
| 43 |
+
27.7628 -2.6869 34.3951 H 0 0 0 0 0
|
| 44 |
+
1 8 2 0 0 0
|
| 45 |
+
16 1 1 0 0 0
|
| 46 |
+
1 17 1 0 0 0
|
| 47 |
+
2 15 1 0 0 0
|
| 48 |
+
2 16 2 0 0 0
|
| 49 |
+
18 2 1 0 0 0
|
| 50 |
+
3 18 1 0 0 0
|
| 51 |
+
19 3 1 0 0 0
|
| 52 |
+
5 4 4 0 0 0
|
| 53 |
+
4 23 4 0 0 0
|
| 54 |
+
7 5 4 0 0 0
|
| 55 |
+
5 21 1 0 0 0
|
| 56 |
+
21 6 1 0 0 0
|
| 57 |
+
6 22 1 0 0 0
|
| 58 |
+
19 7 4 0 0 0
|
| 59 |
+
7 22 1 0 0 0
|
| 60 |
+
8 9 1 0 0 0
|
| 61 |
+
15 8 1 0 0 0
|
| 62 |
+
9 10 1 0 0 0
|
| 63 |
+
9 14 2 0 0 0
|
| 64 |
+
10 11 2 0 0 0
|
| 65 |
+
11 13 1 0 0 0
|
| 66 |
+
13 12 1 0 0 0
|
| 67 |
+
14 13 1 0 0 0
|
| 68 |
+
19 20 4 0 0 0
|
| 69 |
+
20 23 4 0 0 0
|
| 70 |
+
3 24 1 0 0 0
|
| 71 |
+
3 25 1 0 0 0
|
| 72 |
+
4 26 1 0 0 0
|
| 73 |
+
6 27 1 0 0 0
|
| 74 |
+
6 28 1 0 0 0
|
| 75 |
+
10 29 1 0 0 0
|
| 76 |
+
11 30 1 0 0 0
|
| 77 |
+
12 31 1 0 0 0
|
| 78 |
+
12 32 1 0 0 0
|
| 79 |
+
12 33 1 0 0 0
|
| 80 |
+
17 34 1 0 0 0
|
| 81 |
+
17 35 1 0 0 0
|
| 82 |
+
17 36 1 0 0 0
|
| 83 |
+
18 37 1 0 0 0
|
| 84 |
+
20 38 1 0 0 0
|
| 85 |
+
23 39 1 0 0 0
|
| 86 |
+
M END
|
| 87 |
+
$$$$
|
6sfc/6sfc_protein_alphafold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6sfc/6sfc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6sfc/6sfc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
6sfc/6sfc_rdkit_ligand.pdb
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
COMPND 6sfc_ligand
|
| 2 |
+
HETATM 1 C1 UNL 1 -1.831 -1.103 -0.192 1.00 0.00 C
|
| 3 |
+
HETATM 2 C2 UNL 1 0.053 0.156 -0.280 1.00 0.00 C
|
| 4 |
+
HETATM 3 C3 UNL 1 2.313 -0.635 -0.836 1.00 0.00 C
|
| 5 |
+
HETATM 4 C4 UNL 1 6.268 0.867 -1.219 1.00 0.00 C
|
| 6 |
+
HETATM 5 C5 UNL 1 5.718 0.656 0.028 1.00 0.00 C
|
| 7 |
+
HETATM 6 C6 UNL 1 5.401 0.179 2.196 1.00 0.00 C
|
| 8 |
+
HETATM 7 C7 UNL 1 4.437 0.169 0.174 1.00 0.00 C
|
| 9 |
+
HETATM 8 C8 UNL 1 -2.501 0.044 0.153 1.00 0.00 C
|
| 10 |
+
HETATM 9 C9 UNL 1 -3.926 0.242 0.448 1.00 0.00 C
|
| 11 |
+
HETATM 10 C10 UNL 1 -4.487 1.452 0.794 1.00 0.00 C
|
| 12 |
+
HETATM 11 C11 UNL 1 -5.859 1.275 1.002 1.00 0.00 C
|
| 13 |
+
HETATM 12 C12 UNL 1 -7.387 -0.634 0.885 1.00 0.00 C
|
| 14 |
+
HETATM 13 N1 UNL 1 -6.069 -0.038 0.772 1.00 0.00 N
|
| 15 |
+
HETATM 14 N2 UNL 1 -4.914 -0.638 0.444 1.00 0.00 N
|
| 16 |
+
HETATM 15 S1 UNL 1 -1.233 1.192 0.153 1.00 0.00 S
|
| 17 |
+
HETATM 16 N3 UNL 1 -0.556 -1.011 -0.401 1.00 0.00 N
|
| 18 |
+
HETATM 17 C13 UNL 1 -2.591 -2.413 -0.313 1.00 0.00 C
|
| 19 |
+
HETATM 18 N4 UNL 1 1.450 0.441 -0.471 1.00 0.00 N
|
| 20 |
+
HETATM 19 C14 UNL 1 3.693 -0.113 -0.974 1.00 0.00 C
|
| 21 |
+
HETATM 20 C15 UNL 1 4.217 0.088 -2.228 1.00 0.00 C
|
| 22 |
+
HETATM 21 O1 UNL 1 6.246 0.855 1.286 1.00 0.00 O
|
| 23 |
+
HETATM 22 O2 UNL 1 4.145 0.055 1.517 1.00 0.00 O
|
| 24 |
+
HETATM 23 C16 UNL 1 5.513 0.581 -2.330 1.00 0.00 C
|
| 25 |
+
HETATM 24 H1 UNL 1 2.268 -1.477 -0.102 1.00 0.00 H
|
| 26 |
+
HETATM 25 H2 UNL 1 2.014 -1.078 -1.803 1.00 0.00 H
|
| 27 |
+
HETATM 26 H3 UNL 1 7.264 1.247 -1.311 1.00 0.00 H
|
| 28 |
+
HETATM 27 H4 UNL 1 5.285 0.771 3.120 1.00 0.00 H
|
| 29 |
+
HETATM 28 H5 UNL 1 5.814 -0.819 2.444 1.00 0.00 H
|
| 30 |
+
HETATM 29 H6 UNL 1 -3.983 2.411 0.899 1.00 0.00 H
|
| 31 |
+
HETATM 30 H7 UNL 1 -6.594 2.015 1.283 1.00 0.00 H
|
| 32 |
+
HETATM 31 H8 UNL 1 -7.839 -0.450 1.880 1.00 0.00 H
|
| 33 |
+
HETATM 32 H9 UNL 1 -8.025 -0.222 0.079 1.00 0.00 H
|
| 34 |
+
HETATM 33 H10 UNL 1 -7.286 -1.716 0.692 1.00 0.00 H
|
| 35 |
+
HETATM 34 H11 UNL 1 -1.934 -3.250 -0.566 1.00 0.00 H
|
| 36 |
+
HETATM 35 H12 UNL 1 -3.366 -2.305 -1.082 1.00 0.00 H
|
| 37 |
+
HETATM 36 H13 UNL 1 -3.077 -2.668 0.652 1.00 0.00 H
|
| 38 |
+
HETATM 37 H14 UNL 1 1.805 1.401 -0.345 1.00 0.00 H
|
| 39 |
+
HETATM 38 H15 UNL 1 3.643 -0.129 -3.121 1.00 0.00 H
|
| 40 |
+
HETATM 39 H16 UNL 1 5.912 0.734 -3.324 1.00 0.00 H
|
| 41 |
+
CONECT 1 8 8 16 17
|
| 42 |
+
CONECT 2 15 16 16 18
|
| 43 |
+
CONECT 3 18 19 24 25
|
| 44 |
+
CONECT 4 5 5 23 26
|
| 45 |
+
CONECT 5 7 21
|
| 46 |
+
CONECT 6 21 22 27 28
|
| 47 |
+
CONECT 7 19 19 22
|
| 48 |
+
CONECT 8 9 15
|
| 49 |
+
CONECT 9 10 14 14
|
| 50 |
+
CONECT 10 11 11 29
|
| 51 |
+
CONECT 11 13 30
|
| 52 |
+
CONECT 12 13 31 32 33
|
| 53 |
+
CONECT 13 14
|
| 54 |
+
CONECT 17 34 35 36
|
| 55 |
+
CONECT 18 37
|
| 56 |
+
CONECT 19 20
|
| 57 |
+
CONECT 20 23 23 38
|
| 58 |
+
CONECT 23 39
|
| 59 |
+
END
|
6st3/6st3_ligand.mol2
ADDED
|
@@ -0,0 +1,111 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Aug 2 16:16:53 2021
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
6st3_ligand
|
| 7 |
+
46 49 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C02 6.6140 22.6940 28.7260 C.2 1 LUW 0.1898
|
| 14 |
+
2 C03 6.0230 23.1190 27.3870 C.2 1 LUW 0.1112
|
| 15 |
+
3 C04 5.2910 24.2850 27.2600 C.2 1 LUW 0.0060
|
| 16 |
+
4 C06 4.9070 23.8240 25.0500 C.2 1 LUW 0.3282
|
| 17 |
+
5 C09 3.2540 25.4430 22.3240 C.2 1 LUW 0.0006
|
| 18 |
+
6 C10 3.6180 24.2250 21.7560 C.2 1 LUW -0.0408
|
| 19 |
+
7 C11 4.2740 23.4920 22.7100 C.2 1 LUW 0.0810
|
| 20 |
+
8 C13 6.1300 22.3150 26.2580 C.2 1 LUW 0.2251
|
| 21 |
+
9 C16 7.9400 21.1360 30.1210 C.3 1 LUW 0.0584
|
| 22 |
+
10 C17 9.1890 21.8630 30.5690 C.ar 1 LUW -0.0312
|
| 23 |
+
11 C18 9.7940 21.4450 31.7390 C.ar 1 LUW -0.0658
|
| 24 |
+
12 C19 10.9360 22.0860 32.1750 C.ar 1 LUW -0.0347
|
| 25 |
+
13 C20 9.7000 22.9110 29.8320 C.ar 1 LUW -0.0658
|
| 26 |
+
14 C21 10.8440 23.5520 30.2790 C.ar 1 LUW -0.0347
|
| 27 |
+
15 C22 11.4550 23.1430 31.4510 C.ar 1 LUW 0.1092
|
| 28 |
+
16 C24 12.7920 23.8630 33.2490 C.ar 1 LUW 0.1144
|
| 29 |
+
17 C25 13.9620 23.3720 33.7850 C.ar 1 LUW -0.0288
|
| 30 |
+
18 C26 14.1730 23.4280 35.1480 C.ar 1 LUW -0.0698
|
| 31 |
+
19 C27 13.2100 23.9790 35.9750 C.ar 1 LUW -0.0724
|
| 32 |
+
20 C28 12.0340 24.4760 35.4400 C.ar 1 LUW -0.0698
|
| 33 |
+
21 C29 11.8270 24.4230 34.0700 C.ar 1 LUW -0.0288
|
| 34 |
+
22 N05 4.7690 24.6050 26.0930 N.2 1 LUW -0.2528
|
| 35 |
+
23 N07 4.3040 24.2260 23.7960 N.pl3 1 LUW -0.0972
|
| 36 |
+
24 N08 3.6800 25.4350 23.5900 N.2 1 LUW -0.1910
|
| 37 |
+
25 N12 5.5830 22.6900 25.1110 N.am 1 LUW -0.1619
|
| 38 |
+
26 N15 7.4570 21.5380 28.8140 N.am 1 LUW -0.2820
|
| 39 |
+
27 O01 6.3590 23.2910 29.7130 O.2 1 LUW -0.4032
|
| 40 |
+
28 O14 6.8440 21.1240 26.3330 O.2 1 LUW -0.4085
|
| 41 |
+
29 O23 12.6170 23.8040 31.8570 O.3 1 LUW -0.2622
|
| 42 |
+
30 H1 5.1464 24.9363 28.1207 H 1 LUW 0.0939
|
| 43 |
+
31 H2 2.7206 26.2525 21.8279 H 1 LUW 0.0689
|
| 44 |
+
32 H3 3.4167 23.9102 20.7331 H 1 LUW 0.0371
|
| 45 |
+
33 H4 4.6900 22.4928 22.5894 H 1 LUW 0.1037
|
| 46 |
+
34 H5 7.1455 21.3286 30.8570 H 1 LUW 0.0661
|
| 47 |
+
35 H6 8.1593 20.0585 30.0917 H 1 LUW 0.0661
|
| 48 |
+
36 H7 9.3762 20.6225 32.3083 H 1 LUW 0.0533
|
| 49 |
+
37 H8 11.4260 21.7604 33.0855 H 1 LUW 0.0536
|
| 50 |
+
38 H9 9.2137 23.2284 28.9166 H 1 LUW 0.0533
|
| 51 |
+
39 H10 11.2609 24.3750 29.7098 H 1 LUW 0.0536
|
| 52 |
+
40 H11 14.7168 22.9418 33.1367 H 1 LUW 0.0551
|
| 53 |
+
41 H12 15.0930 23.0404 35.5705 H 1 LUW 0.0590
|
| 54 |
+
42 H13 13.3771 24.0216 37.0452 H 1 LUW 0.0527
|
| 55 |
+
43 H14 11.2787 24.9045 36.0889 H 1 LUW 0.0590
|
| 56 |
+
44 H15 10.9127 24.8186 33.6427 H 1 LUW 0.0551
|
| 57 |
+
45 H16 5.6811 22.1184 24.2963 H 1 LUW 0.2618
|
| 58 |
+
46 H17 7.7058 21.0216 27.9946 H 1 LUW 0.1854
|
| 59 |
+
@<TRIPOS>BOND
|
| 60 |
+
1 1 2 1
|
| 61 |
+
2 26 1 am
|
| 62 |
+
3 1 27 2
|
| 63 |
+
4 2 3 2
|
| 64 |
+
5 2 8 1
|
| 65 |
+
6 3 22 1
|
| 66 |
+
7 22 4 2
|
| 67 |
+
8 4 23 1
|
| 68 |
+
9 25 4 am
|
| 69 |
+
10 6 5 1
|
| 70 |
+
11 5 24 2
|
| 71 |
+
12 7 6 2
|
| 72 |
+
13 23 7 1
|
| 73 |
+
14 8 25 am
|
| 74 |
+
15 8 28 2
|
| 75 |
+
16 10 9 1
|
| 76 |
+
17 9 26 1
|
| 77 |
+
18 11 10 ar
|
| 78 |
+
19 13 10 ar
|
| 79 |
+
20 12 11 ar
|
| 80 |
+
21 15 12 ar
|
| 81 |
+
22 14 13 ar
|
| 82 |
+
23 15 14 ar
|
| 83 |
+
24 29 15 1
|
| 84 |
+
25 16 17 ar
|
| 85 |
+
26 16 21 ar
|
| 86 |
+
27 16 29 1
|
| 87 |
+
28 17 18 ar
|
| 88 |
+
29 18 19 ar
|
| 89 |
+
30 19 20 ar
|
| 90 |
+
31 20 21 ar
|
| 91 |
+
32 23 24 1
|
| 92 |
+
33 3 30 1
|
| 93 |
+
34 5 31 1
|
| 94 |
+
35 6 32 1
|
| 95 |
+
36 7 33 1
|
| 96 |
+
37 9 34 1
|
| 97 |
+
38 9 35 1
|
| 98 |
+
39 11 36 1
|
| 99 |
+
40 12 37 1
|
| 100 |
+
41 13 38 1
|
| 101 |
+
42 14 39 1
|
| 102 |
+
43 17 40 1
|
| 103 |
+
44 18 41 1
|
| 104 |
+
45 19 42 1
|
| 105 |
+
46 20 43 1
|
| 106 |
+
47 21 44 1
|
| 107 |
+
48 25 45 1
|
| 108 |
+
49 26 46 1
|
| 109 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 110 |
+
1 LUW 1
|
| 111 |
+
|
6st3/6st3_ligand.sdf
ADDED
|
@@ -0,0 +1,101 @@
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| 1 |
+
6st3_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
46 49 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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6.6140 22.6940 28.7260 C 0 0 0 0 0
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| 6 |
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6.0230 23.1190 27.3870 C 0 0 0 0 0
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5.2910 24.2850 27.2600 C 0 0 0 0 0
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4.9070 23.8240 25.0500 C 0 0 0 0 0
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3.2540 25.4430 22.3240 C 0 0 0 0 0
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3.6180 24.2250 21.7560 C 0 0 0 0 0
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| 11 |
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4.2740 23.4920 22.7100 C 0 0 0 0 0
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6.1300 22.3150 26.2580 C 0 0 0 0 0
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7.9400 21.1360 30.1210 C 0 0 0 0 0
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9.1890 21.8630 30.5690 C 0 0 0 0 0
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9.7940 21.4450 31.7390 C 0 0 0 0 0
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| 16 |
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10.9360 22.0860 32.1750 C 0 0 0 0 0
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| 17 |
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9.7000 22.9110 29.8320 C 0 0 0 0 0
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| 18 |
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10.8440 23.5520 30.2790 C 0 0 0 0 0
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| 19 |
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11.4550 23.1430 31.4510 C 0 0 0 0 0
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| 20 |
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12.7920 23.8630 33.2490 C 0 0 0 0 0
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| 21 |
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13.9620 23.3720 33.7850 C 0 0 0 0 0
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| 22 |
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14.1730 23.4280 35.1480 C 0 0 0 0 0
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| 23 |
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13.2100 23.9790 35.9750 C 0 0 0 0 0
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| 24 |
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12.0340 24.4760 35.4400 C 0 0 0 0 0
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| 25 |
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11.8270 24.4230 34.0700 C 0 0 0 0 0
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4.7690 24.6050 26.0930 N 0 0 0 0 0
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4.3040 24.2260 23.7960 N 0 0 0 0 0
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3.6800 25.4350 23.5900 N 0 0 0 0 0
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5.5830 22.6900 25.1110 N 0 0 0 0 0
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7.4570 21.5380 28.8140 N 0 0 0 0 0
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| 31 |
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6.3590 23.2910 29.7130 O 0 0 0 0 0
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| 32 |
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6.8440 21.1240 26.3330 O 0 0 0 0 0
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| 33 |
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12.6170 23.8040 31.8570 O 0 0 0 0 0
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| 34 |
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5.1462 24.9369 28.1215 H 0 0 0 0 0
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| 35 |
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2.7201 26.2532 21.8274 H 0 0 0 0 0
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| 36 |
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3.4165 23.9099 20.7322 H 0 0 0 0 0
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4.6904 22.4919 22.5893 H 0 0 0 0 0
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7.1553 21.3699 30.8405 H 0 0 0 0 0
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8.1879 20.0763 30.0611 H 0 0 0 0 0
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11.4287 21.7586 33.0905 H 0 0 0 0 0
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9.2110 23.2301 28.9116 H 0 0 0 0 0
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11.2632 24.3795 29.7067 H 0 0 0 0 0
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14.7210 22.9394 33.1331 H 0 0 0 0 0
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15.0981 23.0382 35.5728 H 0 0 0 0 0
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13.3780 24.0218 37.0511 H 0 0 0 0 0
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11.2745 24.9068 36.0924 H 0 0 0 0 0
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| 48 |
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10.9076 24.8208 33.6403 H 0 0 0 0 0
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| 49 |
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5.6830 22.1070 24.2800 H 0 0 0 0 0
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7.7108 21.0113 27.9782 H 0 0 0 0 0
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25 45 1 0 0 0
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26 46 1 0 0 0
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| 100 |
+
M END
|
| 101 |
+
$$$$
|