Add batch 139
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1ctr/1ctr_ligand.mol2 +115 -0
- 1ctr/1ctr_ligand.sdf +105 -0
- 1ctr/1ctr_protein_esmfold_aligned_tr_fix.pdb +1109 -0
- 1ctr/1ctr_protein_processed_fix.pdb +0 -0
- 1f0q/1f0q_ligand.mol2 +78 -0
- 1f0q/1f0q_ligand.sdf +68 -0
- 1f0q/1f0q_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1f0q/1f0q_protein_processed_fix.pdb +0 -0
- 1f74/1f74_ligand.mol2 +91 -0
- 1f74/1f74_ligand.sdf +83 -0
- 1f74/1f74_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1f74/1f74_protein_processed_fix.pdb +0 -0
- 1jk7/1jk7_ligand.mol2 +270 -0
- 1jk7/1jk7_ligand.sdf +262 -0
- 1jk7/1jk7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jk7/1jk7_protein_processed_fix.pdb +0 -0
- 1jpl/1jpl_ligand.mol2 +270 -0
- 1jpl/1jpl_ligand.sdf +266 -0
- 1jpl/1jpl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1jpl/1jpl_protein_processed_fix.pdb +0 -0
- 1mai/1mai_ligand.mol2 +82 -0
- 1mai/1mai_ligand.sdf +84 -0
- 1mai/1mai_protein_esmfold_aligned_tr_fix.pdb +986 -0
- 1mai/1mai_protein_processed_fix.pdb +0 -0
- 1o0o/1o0o_ligand.mol2 +94 -0
- 1o0o/1o0o_ligand.sdf +92 -0
- 1o0o/1o0o_protein_esmfold_aligned_tr_fix.pdb +962 -0
- 1o0o/1o0o_protein_processed_fix.pdb +0 -0
- 1oau/1oau_ligand.mol2 +70 -0
- 1oau/1oau_ligand.sdf +62 -0
- 1oau/1oau_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oau/1oau_protein_processed_fix.pdb +0 -0
- 1q4w/1q4w_ligand.mol2 +59 -0
- 1q4w/1q4w_ligand.sdf +49 -0
- 1q4w/1q4w_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1q4w/1q4w_protein_processed_fix.pdb +0 -0
- 1r1h/1r1h_ligand.mol2 +127 -0
- 1r1h/1r1h_ligand.sdf +121 -0
- 1r1h/1r1h_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1r1h/1r1h_protein_processed_fix.pdb +0 -0
- 1rej/1rej_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rej/1rej_protein_processed_fix.pdb +0 -0
- 1t37/1t37_ligand.mol2 +186 -0
- 1t37/1t37_ligand.sdf +176 -0
- 1t37/1t37_protein_esmfold_aligned_tr_fix.pdb +930 -0
- 1t37/1t37_protein_processed_fix.pdb +0 -0
- 1t4s/1t4s_ligand.mol2 +53 -0
- 1t4s/1t4s_ligand.sdf +45 -0
- 1t4s/1t4s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1t4s/1t4s_protein_processed_fix.pdb +0 -0
1ctr/1ctr_ligand.mol2
ADDED
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@@ -0,0 +1,115 @@
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| 1 |
+
###
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| 2 |
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### Created by X-TOOL on Mon Sep 10 21:12:45 2018
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###
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| 5 |
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@<TRIPOS>MOLECULE
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1ctr_ligand
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| 7 |
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48 51 1 0 0
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| 8 |
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SMALL
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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
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| 13 |
+
1 C1 6.9850 25.8760 104.0390 C.ar 1 TFP 0.0223
|
| 14 |
+
2 C2 7.5590 24.7360 104.5850 C.ar 1 TFP -0.0450
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| 15 |
+
3 C3 7.0040 24.1730 105.7110 C.ar 1 TFP -0.0186
|
| 16 |
+
4 C4 5.8760 24.7230 106.2940 C.ar 1 TFP 0.0903
|
| 17 |
+
5 C5 5.2350 25.8080 105.7010 C.ar 1 TFP 0.1073
|
| 18 |
+
6 C6 5.8330 26.4260 104.5910 C.ar 1 TFP -0.0191
|
| 19 |
+
7 S 5.2980 24.0240 107.8210 S.3 1 TFP -0.0225
|
| 20 |
+
8 C7 4.5620 25.3790 108.6120 C.ar 1 TFP 0.0606
|
| 21 |
+
9 C8 4.4590 25.3370 110.0060 C.ar 1 TFP -0.0556
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| 22 |
+
10 C9 3.8500 26.3520 110.7050 C.ar 1 TFP -0.0791
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| 23 |
+
11 C10 3.3150 27.3960 110.0090 C.ar 1 TFP -0.0784
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| 24 |
+
12 C11 3.4220 27.4380 108.6150 C.ar 1 TFP -0.0438
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| 25 |
+
13 C12 4.1000 26.4590 107.8620 C.ar 1 TFP 0.0783
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| 26 |
+
14 N1 4.1250 26.4340 106.3630 N.pl3 1 TFP -0.2569
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| 27 |
+
15 C13 3.5590 27.5620 105.6230 C.3 1 TFP 0.0453
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| 28 |
+
16 C14 2.3730 27.1430 104.7420 C.3 1 TFP -0.0084
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| 29 |
+
17 C15 2.0220 28.1960 103.6860 C.3 1 TFP 0.0314
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| 30 |
+
18 N2 0.6860 28.1050 103.1690 N.pl3 1 TFP -0.3119
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| 31 |
+
19 C16 0.4460 28.5180 101.8330 C.2 1 TFP 0.0085
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| 32 |
+
20 C17 -0.8690 28.4570 101.2660 C.2 1 TFP 0.0082
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| 33 |
+
21 N3 -1.9630 27.9800 102.0470 N.pl3 1 TFP -0.3148
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| 34 |
+
22 C18 -1.7440 27.5720 103.3940 C.2 1 TFP 0.0082
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| 35 |
+
23 C19 -0.4140 27.6350 103.9530 C.2 1 TFP 0.0085
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| 36 |
+
24 C20 -3.2600 27.9150 101.4680 C.3 1 TFP 0.0178
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| 37 |
+
25 C21 7.6550 26.5500 102.9310 C.3 1 TFP 0.3593
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| 38 |
+
26 F1 8.7010 25.9160 102.4710 F 1 TFP -0.2337
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| 39 |
+
27 F2 8.0350 27.7510 103.2490 F 1 TFP -0.2337
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| 40 |
+
28 F3 6.9830 26.7700 101.8490 F 1 TFP -0.2337
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| 41 |
+
29 H1 8.4367 24.2933 104.1282 H 1 TFP 0.0781
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| 42 |
+
30 H2 7.4554 23.2888 106.1463 H 1 TFP 0.0645
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| 43 |
+
31 H3 5.4000 27.3250 104.1675 H 1 TFP 0.0665
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| 44 |
+
32 H4 4.8665 24.4892 110.5448 H 1 TFP 0.0537
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| 45 |
+
33 H5 3.7960 26.3233 111.7873 H 1 TFP 0.0498
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| 46 |
+
34 H6 2.8061 28.1943 110.5370 H 1 TFP 0.0536
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| 47 |
+
35 H7 2.9603 28.2650 108.0877 H 1 TFP 0.0506
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| 48 |
+
36 H8 4.3417 27.9930 104.9814 H 1 TFP 0.0560
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| 49 |
+
37 H9 3.2154 28.3204 106.3419 H 1 TFP 0.0560
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| 50 |
+
38 H10 1.4953 26.9834 105.3855 H 1 TFP 0.0308
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| 51 |
+
39 H11 2.6287 26.2032 104.2308 H 1 TFP 0.0308
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| 52 |
+
40 H12 2.7229 28.0852 102.8455 H 1 TFP 0.0534
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| 53 |
+
41 H13 2.1470 29.1905 104.1391 H 1 TFP 0.0534
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| 54 |
+
42 H14 1.2736 28.8870 101.2291 H 1 TFP 0.0658
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| 55 |
+
43 H15 -1.0330 28.7753 100.2375 H 1 TFP 0.0658
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| 56 |
+
44 H16 -2.5755 27.2143 103.9994 H 1 TFP 0.0658
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| 57 |
+
45 H17 -0.2468 27.3213 104.9824 H 1 TFP 0.0658
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| 58 |
+
46 H18 -3.2158 28.2724 100.4286 H 1 TFP 0.0497
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| 59 |
+
47 H19 -3.9510 28.5478 102.0443 H 1 TFP 0.0497
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| 60 |
+
48 H20 -3.6166 26.8745 101.4831 H 1 TFP 0.0497
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| 61 |
+
@<TRIPOS>BOND
|
| 62 |
+
1 1 2 ar
|
| 63 |
+
2 1 6 ar
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| 64 |
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3 1 25 1
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| 65 |
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4 2 3 ar
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| 66 |
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5 3 4 ar
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| 67 |
+
6 4 5 ar
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| 68 |
+
7 4 7 1
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| 69 |
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8 5 6 ar
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| 70 |
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9 5 14 1
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| 71 |
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10 7 8 1
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| 72 |
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11 8 9 ar
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| 73 |
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12 8 13 ar
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| 74 |
+
13 9 10 ar
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| 75 |
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14 10 11 ar
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| 76 |
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15 11 12 ar
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| 77 |
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16 12 13 ar
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| 78 |
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17 13 14 1
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| 79 |
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18 14 15 1
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| 80 |
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19 15 16 1
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| 81 |
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20 16 17 1
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| 82 |
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21 17 18 1
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| 83 |
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22 18 19 1
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| 84 |
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23 18 23 1
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| 85 |
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24 19 20 2
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| 86 |
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25 20 21 1
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| 87 |
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26 21 22 1
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| 88 |
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27 21 24 1
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| 89 |
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28 22 23 2
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| 90 |
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29 25 26 1
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| 91 |
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30 25 27 1
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| 92 |
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31 25 28 1
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| 93 |
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32 2 29 1
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| 94 |
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33 3 30 1
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| 95 |
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34 6 31 1
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| 96 |
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35 9 32 1
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| 97 |
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36 10 33 1
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| 98 |
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37 11 34 1
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| 99 |
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38 12 35 1
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| 100 |
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39 15 36 1
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| 101 |
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40 15 37 1
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| 102 |
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41 16 38 1
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| 103 |
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42 16 39 1
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| 104 |
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43 17 40 1
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| 105 |
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44 17 41 1
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| 106 |
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45 19 42 1
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| 107 |
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46 20 43 1
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| 108 |
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47 22 44 1
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| 109 |
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48 23 45 1
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| 110 |
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49 24 46 1
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| 111 |
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50 24 47 1
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| 112 |
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51 24 48 1
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| 113 |
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@<TRIPOS>SUBSTRUCTURE
|
| 114 |
+
1 TFP 1
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| 115 |
+
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1ctr/1ctr_ligand.sdf
ADDED
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@@ -0,0 +1,105 @@
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| 1 |
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1ctr_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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48 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9850 25.8760 104.0390 C 0 0 0 0 0
|
| 6 |
+
7.5590 24.7360 104.5850 C 0 0 0 0 0
|
| 7 |
+
7.0040 24.1730 105.7110 C 0 0 0 0 0
|
| 8 |
+
5.8760 24.7230 106.2940 C 0 0 0 0 0
|
| 9 |
+
5.2350 25.8080 105.7010 C 0 0 0 0 0
|
| 10 |
+
5.8330 26.4260 104.5910 C 0 0 0 0 0
|
| 11 |
+
5.2980 24.0240 107.8210 S 0 0 0 0 0
|
| 12 |
+
4.5620 25.3790 108.6120 C 0 0 0 0 0
|
| 13 |
+
4.4590 25.3370 110.0060 C 0 0 0 0 0
|
| 14 |
+
3.8500 26.3520 110.7050 C 0 0 0 0 0
|
| 15 |
+
3.3150 27.3960 110.0090 C 0 0 0 0 0
|
| 16 |
+
3.4220 27.4380 108.6150 C 0 0 0 0 0
|
| 17 |
+
4.1000 26.4590 107.8620 C 0 0 0 0 0
|
| 18 |
+
4.1250 26.4340 106.3630 N 0 0 0 0 0
|
| 19 |
+
3.5590 27.5620 105.6230 C 0 0 0 0 0
|
| 20 |
+
2.3730 27.1430 104.7420 C 0 0 0 0 0
|
| 21 |
+
2.0220 28.1960 103.6860 C 0 0 0 0 0
|
| 22 |
+
0.6860 28.1050 103.1690 N 0 0 0 0 0
|
| 23 |
+
0.4460 28.5180 101.8330 C 0 0 0 0 0
|
| 24 |
+
-0.8690 28.4570 101.2660 C 0 0 0 0 0
|
| 25 |
+
-1.9630 27.9800 102.0470 N 0 0 0 0 0
|
| 26 |
+
-1.7440 27.5720 103.3940 C 0 0 0 0 0
|
| 27 |
+
-0.4140 27.6350 103.9530 C 0 0 0 0 0
|
| 28 |
+
-3.2600 27.9150 101.4680 C 0 0 0 0 0
|
| 29 |
+
7.6550 26.5500 102.9310 C 0 0 0 0 0
|
| 30 |
+
8.7010 25.9160 102.4710 F 0 0 0 0 0
|
| 31 |
+
8.0350 27.7510 103.2490 F 0 0 0 0 0
|
| 32 |
+
6.9830 26.7700 101.8490 F 0 0 0 0 0
|
| 33 |
+
8.4416 24.2909 104.1257 H 0 0 0 0 0
|
| 34 |
+
7.4579 23.2839 106.1487 H 0 0 0 0 0
|
| 35 |
+
5.3976 27.3300 104.1652 H 0 0 0 0 0
|
| 36 |
+
4.8688 24.4845 110.5478 H 0 0 0 0 0
|
| 37 |
+
3.7957 26.3231 111.7933 H 0 0 0 0 0
|
| 38 |
+
2.8033 28.1987 110.5399 H 0 0 0 0 0
|
| 39 |
+
2.9577 28.2695 108.0848 H 0 0 0 0 0
|
| 40 |
+
4.3365 27.9660 104.9746 H 0 0 0 0 0
|
| 41 |
+
3.2016 28.2958 106.3454 H 0 0 0 0 0
|
| 42 |
+
1.5047 27.0137 105.3880 H 0 0 0 0 0
|
| 43 |
+
2.6493 26.2258 104.2219 H 0 0 0 0 0
|
| 44 |
+
2.6986 28.0404 102.8457 H 0 0 0 0 0
|
| 45 |
+
2.1102 29.1699 104.1676 H 0 0 0 0 0
|
| 46 |
+
1.2744 28.8874 101.2285 H 0 0 0 0 0
|
| 47 |
+
-1.0332 28.7756 100.2366 H 0 0 0 0 0
|
| 48 |
+
-2.5763 27.2139 103.9999 H 0 0 0 0 0
|
| 49 |
+
-0.2467 27.3210 104.9833 H 0 0 0 0 0
|
| 50 |
+
-3.5672 28.9129 101.1551 H 0 0 0 0 0
|
| 51 |
+
-3.2375 27.2524 100.6028 H 0 0 0 0 0
|
| 52 |
+
-3.9661 27.5301 102.2038 H 0 0 0 0 0
|
| 53 |
+
1 2 4 0 0 0
|
| 54 |
+
1 6 4 0 0 0
|
| 55 |
+
1 25 1 0 0 0
|
| 56 |
+
2 3 4 0 0 0
|
| 57 |
+
3 4 4 0 0 0
|
| 58 |
+
4 5 4 0 0 0
|
| 59 |
+
4 7 1 0 0 0
|
| 60 |
+
5 6 4 0 0 0
|
| 61 |
+
5 14 1 0 0 0
|
| 62 |
+
7 8 1 0 0 0
|
| 63 |
+
8 9 4 0 0 0
|
| 64 |
+
8 13 4 0 0 0
|
| 65 |
+
9 10 4 0 0 0
|
| 66 |
+
10 11 4 0 0 0
|
| 67 |
+
11 12 4 0 0 0
|
| 68 |
+
12 13 4 0 0 0
|
| 69 |
+
13 14 1 0 0 0
|
| 70 |
+
14 15 1 0 0 0
|
| 71 |
+
15 16 1 0 0 0
|
| 72 |
+
16 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 |
+
20 21 1 0 0 0
|
| 78 |
+
21 22 1 0 0 0
|
| 79 |
+
21 24 1 0 0 0
|
| 80 |
+
22 23 2 0 0 0
|
| 81 |
+
25 26 1 0 0 0
|
| 82 |
+
25 27 1 0 0 0
|
| 83 |
+
25 28 1 0 0 0
|
| 84 |
+
2 29 1 0 0 0
|
| 85 |
+
3 30 1 0 0 0
|
| 86 |
+
6 31 1 0 0 0
|
| 87 |
+
9 32 1 0 0 0
|
| 88 |
+
10 33 1 0 0 0
|
| 89 |
+
11 34 1 0 0 0
|
| 90 |
+
12 35 1 0 0 0
|
| 91 |
+
15 36 1 0 0 0
|
| 92 |
+
15 37 1 0 0 0
|
| 93 |
+
16 38 1 0 0 0
|
| 94 |
+
16 39 1 0 0 0
|
| 95 |
+
17 40 1 0 0 0
|
| 96 |
+
17 41 1 0 0 0
|
| 97 |
+
19 42 1 0 0 0
|
| 98 |
+
20 43 1 0 0 0
|
| 99 |
+
22 44 1 0 0 0
|
| 100 |
+
23 45 1 0 0 0
|
| 101 |
+
24 46 1 0 0 0
|
| 102 |
+
24 47 1 0 0 0
|
| 103 |
+
24 48 1 0 0 0
|
| 104 |
+
M END
|
| 105 |
+
$$$$
|
1ctr/1ctr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1109 @@
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|
| 1 |
+
ATOM 1 N ALA A 1 -2.862 12.585 96.408 1.00 50.53 N
|
| 2 |
+
ATOM 2 CA ALA A 1 -2.274 13.171 95.206 1.00 51.13 C
|
| 3 |
+
ATOM 3 C ALA A 1 -3.205 14.213 94.593 1.00 52.44 C
|
| 4 |
+
ATOM 4 CB ALA A 1 -1.954 12.082 94.185 1.00 46.49 C
|
| 5 |
+
ATOM 5 O ALA A 1 -2.745 15.196 94.006 1.00 51.54 O
|
| 6 |
+
ATOM 6 N ASP A 2 -4.593 14.064 94.521 1.00 58.50 N
|
| 7 |
+
ATOM 7 CA ASP A 2 -5.625 14.918 93.942 1.00 58.16 C
|
| 8 |
+
ATOM 8 C ASP A 2 -5.679 16.271 94.648 1.00 59.03 C
|
| 9 |
+
ATOM 9 CB ASP A 2 -6.992 14.233 94.013 1.00 50.70 C
|
| 10 |
+
ATOM 10 O ASP A 2 -6.174 17.250 94.087 1.00 55.33 O
|
| 11 |
+
ATOM 11 CG ASP A 2 -7.123 13.068 93.048 1.00 46.40 C
|
| 12 |
+
ATOM 12 OD1 ASP A 2 -6.381 13.022 92.043 1.00 49.66 O
|
| 13 |
+
ATOM 13 OD2 ASP A 2 -7.977 12.188 93.294 1.00 52.36 O
|
| 14 |
+
ATOM 14 N GLN A 3 -4.869 16.473 95.717 1.00 63.28 N
|
| 15 |
+
ATOM 15 CA GLN A 3 -4.854 17.738 96.444 1.00 63.35 C
|
| 16 |
+
ATOM 16 C GLN A 3 -3.605 18.549 96.112 1.00 64.63 C
|
| 17 |
+
ATOM 17 CB GLN A 3 -4.936 17.492 97.951 1.00 57.11 C
|
| 18 |
+
ATOM 18 O GLN A 3 -3.427 19.660 96.617 1.00 61.44 O
|
| 19 |
+
ATOM 19 CG GLN A 3 -6.259 16.895 98.408 1.00 53.75 C
|
| 20 |
+
ATOM 20 CD GLN A 3 -6.506 17.078 99.893 1.00 54.99 C
|
| 21 |
+
ATOM 21 NE2 GLN A 3 -7.638 16.574 100.373 1.00 43.89 N
|
| 22 |
+
ATOM 22 OE1 GLN A 3 -5.687 17.669 100.604 1.00 54.36 O
|
| 23 |
+
ATOM 23 N LEU A 4 -2.688 18.031 95.322 1.00 67.49 N
|
| 24 |
+
ATOM 24 CA LEU A 4 -1.444 18.735 95.032 1.00 67.63 C
|
| 25 |
+
ATOM 25 C LEU A 4 -1.550 19.511 93.724 1.00 69.18 C
|
| 26 |
+
ATOM 26 CB LEU A 4 -0.274 17.750 94.962 1.00 65.31 C
|
| 27 |
+
ATOM 27 O LEU A 4 -2.134 19.022 92.753 1.00 68.55 O
|
| 28 |
+
ATOM 28 CG LEU A 4 0.033 16.970 96.240 1.00 63.26 C
|
| 29 |
+
ATOM 29 CD1 LEU A 4 1.070 15.885 95.964 1.00 60.98 C
|
| 30 |
+
ATOM 30 CD2 LEU A 4 0.515 17.910 97.339 1.00 61.90 C
|
| 31 |
+
ATOM 31 N THR A 5 -1.224 20.829 93.780 1.00 72.13 N
|
| 32 |
+
ATOM 32 CA THR A 5 -1.195 21.631 92.561 1.00 72.82 C
|
| 33 |
+
ATOM 33 C THR A 5 -0.147 21.100 91.589 1.00 73.97 C
|
| 34 |
+
ATOM 34 CB THR A 5 -0.908 23.111 92.874 1.00 70.16 C
|
| 35 |
+
ATOM 35 O THR A 5 0.725 20.318 91.974 1.00 72.84 O
|
| 36 |
+
ATOM 36 CG2 THR A 5 -1.888 23.656 93.908 1.00 64.08 C
|
| 37 |
+
ATOM 37 OG1 THR A 5 0.426 23.236 93.384 1.00 68.27 O
|
| 38 |
+
ATOM 38 N GLU A 6 -0.230 21.290 90.290 1.00 76.06 N
|
| 39 |
+
ATOM 39 CA GLU A 6 0.749 20.908 89.277 1.00 76.92 C
|
| 40 |
+
ATOM 40 C GLU A 6 2.149 21.382 89.657 1.00 77.27 C
|
| 41 |
+
ATOM 41 CB GLU A 6 0.356 21.472 87.910 1.00 73.46 C
|
| 42 |
+
ATOM 42 O GLU A 6 3.133 20.673 89.432 1.00 76.50 O
|
| 43 |
+
ATOM 43 CG GLU A 6 -0.818 20.753 87.262 1.00 67.53 C
|
| 44 |
+
ATOM 44 CD GLU A 6 -1.131 21.255 85.862 1.00 65.75 C
|
| 45 |
+
ATOM 45 OE1 GLU A 6 -0.495 22.235 85.412 1.00 66.44 O
|
| 46 |
+
ATOM 46 OE2 GLU A 6 -2.021 20.663 85.209 1.00 60.72 O
|
| 47 |
+
ATOM 47 N GLU A 7 2.141 22.663 90.211 1.00 75.81 N
|
| 48 |
+
ATOM 48 CA GLU A 7 3.427 23.195 90.651 1.00 76.69 C
|
| 49 |
+
ATOM 49 C GLU A 7 4.020 22.348 91.773 1.00 76.08 C
|
| 50 |
+
ATOM 50 CB GLU A 7 3.279 24.648 91.110 1.00 72.39 C
|
| 51 |
+
ATOM 51 O GLU A 7 5.219 22.061 91.774 1.00 74.22 O
|
| 52 |
+
ATOM 52 CG GLU A 7 4.604 25.357 91.344 1.00 65.46 C
|
| 53 |
+
ATOM 53 CD GLU A 7 4.446 26.835 91.663 1.00 63.72 C
|
| 54 |
+
ATOM 54 OE1 GLU A 7 3.296 27.329 91.698 1.00 63.58 O
|
| 55 |
+
ATOM 55 OE2 GLU A 7 5.481 27.506 91.877 1.00 58.18 O
|
| 56 |
+
ATOM 56 N GLN A 8 3.209 21.946 92.686 1.00 73.20 N
|
| 57 |
+
ATOM 57 CA GLN A 8 3.656 21.109 93.795 1.00 72.75 C
|
| 58 |
+
ATOM 58 C GLN A 8 4.131 19.746 93.297 1.00 73.63 C
|
| 59 |
+
ATOM 59 CB GLN A 8 2.534 20.931 94.819 1.00 71.40 C
|
| 60 |
+
ATOM 60 O GLN A 8 5.150 19.231 93.762 1.00 73.06 O
|
| 61 |
+
ATOM 61 CG GLN A 8 2.227 22.190 95.618 1.00 68.53 C
|
| 62 |
+
ATOM 62 CD GLN A 8 1.022 22.030 96.526 1.00 67.72 C
|
| 63 |
+
ATOM 63 NE2 GLN A 8 1.136 22.520 97.756 1.00 64.66 N
|
| 64 |
+
ATOM 64 OE1 GLN A 8 -0.004 21.471 96.125 1.00 67.63 O
|
| 65 |
+
ATOM 65 N ILE A 9 3.415 19.202 92.371 1.00 76.69 N
|
| 66 |
+
ATOM 66 CA ILE A 9 3.767 17.902 91.813 1.00 77.36 C
|
| 67 |
+
ATOM 67 C ILE A 9 5.121 17.990 91.111 1.00 78.18 C
|
| 68 |
+
ATOM 68 CB ILE A 9 2.688 17.395 90.830 1.00 75.44 C
|
| 69 |
+
ATOM 69 O ILE A 9 5.963 17.102 91.259 1.00 78.43 O
|
| 70 |
+
ATOM 70 CG1 ILE A 9 1.386 17.087 91.580 1.00 72.38 C
|
| 71 |
+
ATOM 71 CG2 ILE A 9 3.185 16.165 90.067 1.00 72.15 C
|
| 72 |
+
ATOM 72 CD1 ILE A 9 0.227 16.698 90.673 1.00 69.70 C
|
| 73 |
+
ATOM 73 N ALA A 10 5.342 19.050 90.410 1.00 75.34 N
|
| 74 |
+
ATOM 74 CA ALA A 10 6.617 19.275 89.733 1.00 75.42 C
|
| 75 |
+
ATOM 75 C ALA A 10 7.762 19.363 90.736 1.00 74.89 C
|
| 76 |
+
ATOM 76 CB ALA A 10 6.553 20.546 88.888 1.00 73.37 C
|
| 77 |
+
ATOM 77 O ALA A 10 8.842 18.812 90.504 1.00 74.09 O
|
| 78 |
+
ATOM 78 N GLU A 11 7.528 20.080 91.797 1.00 71.68 N
|
| 79 |
+
ATOM 79 CA GLU A 11 8.548 20.206 92.834 1.00 71.99 C
|
| 80 |
+
ATOM 80 C GLU A 11 8.854 18.855 93.474 1.00 71.58 C
|
| 81 |
+
ATOM 81 CB GLU A 11 8.106 21.208 93.905 1.00 68.93 C
|
| 82 |
+
ATOM 82 O GLU A 11 10.017 18.528 93.720 1.00 70.98 O
|
| 83 |
+
ATOM 83 CG GLU A 11 8.159 22.659 93.450 1.00 63.94 C
|
| 84 |
+
ATOM 84 CD GLU A 11 7.663 23.636 94.503 1.00 63.09 C
|
| 85 |
+
ATOM 85 OE1 GLU A 11 7.341 23.201 95.631 1.00 62.21 O
|
| 86 |
+
ATOM 86 OE2 GLU A 11 7.596 24.848 94.196 1.00 58.74 O
|
| 87 |
+
ATOM 87 N PHE A 12 7.786 18.084 93.664 1.00 71.74 N
|
| 88 |
+
ATOM 88 CA PHE A 12 7.959 16.777 94.286 1.00 72.69 C
|
| 89 |
+
ATOM 89 C PHE A 12 8.637 15.805 93.327 1.00 72.92 C
|
| 90 |
+
ATOM 90 CB PHE A 12 6.608 16.213 94.737 1.00 70.21 C
|
| 91 |
+
ATOM 91 O PHE A 12 9.382 14.921 93.755 1.00 71.72 O
|
| 92 |
+
ATOM 92 CG PHE A 12 6.031 16.906 95.942 1.00 66.56 C
|
| 93 |
+
ATOM 93 CD1 PHE A 12 6.807 17.124 97.073 1.00 63.53 C
|
| 94 |
+
ATOM 94 CD2 PHE A 12 4.712 17.341 95.941 1.00 64.53 C
|
| 95 |
+
ATOM 95 CE1 PHE A 12 6.275 17.767 98.189 1.00 61.61 C
|
| 96 |
+
ATOM 96 CE2 PHE A 12 4.174 17.984 97.053 1.00 61.80 C
|
| 97 |
+
ATOM 97 CZ PHE A 12 4.957 18.195 98.175 1.00 62.22 C
|
| 98 |
+
ATOM 98 N LYS A 13 8.316 15.964 92.062 1.00 75.24 N
|
| 99 |
+
ATOM 99 CA LYS A 13 9.000 15.156 91.057 1.00 76.76 C
|
| 100 |
+
ATOM 100 C LYS A 13 10.502 15.428 91.062 1.00 75.74 C
|
| 101 |
+
ATOM 101 CB LYS A 13 8.423 15.427 89.666 1.00 73.48 C
|
| 102 |
+
ATOM 102 O LYS A 13 11.307 14.501 90.950 1.00 75.49 O
|
| 103 |
+
ATOM 103 CG LYS A 13 8.848 14.415 88.612 1.00 68.44 C
|
| 104 |
+
ATOM 104 CD LYS A 13 8.095 14.621 87.304 1.00 67.08 C
|
| 105 |
+
ATOM 105 CE LYS A 13 8.488 13.582 86.262 1.00 63.88 C
|
| 106 |
+
ATOM 106 NZ LYS A 13 7.705 13.740 85.000 1.00 58.79 N
|
| 107 |
+
ATOM 107 N GLU A 14 10.854 16.746 91.195 1.00 69.43 N
|
| 108 |
+
ATOM 108 CA GLU A 14 12.267 17.096 91.311 1.00 71.98 C
|
| 109 |
+
ATOM 109 C GLU A 14 12.888 16.478 92.561 1.00 68.87 C
|
| 110 |
+
ATOM 110 CB GLU A 14 12.444 18.617 91.334 1.00 66.14 C
|
| 111 |
+
ATOM 111 O GLU A 14 13.984 15.917 92.504 1.00 68.83 O
|
| 112 |
+
ATOM 112 CG GLU A 14 13.887 19.070 91.172 1.00 59.66 C
|
| 113 |
+
ATOM 113 CD GLU A 14 14.036 20.581 91.088 1.00 60.09 C
|
| 114 |
+
ATOM 114 OE1 GLU A 14 13.006 21.293 91.080 1.00 61.95 O
|
| 115 |
+
ATOM 115 OE2 GLU A 14 15.192 21.057 91.030 1.00 58.24 O
|
| 116 |
+
ATOM 116 N ALA A 15 12.192 16.619 93.638 1.00 72.15 N
|
| 117 |
+
ATOM 117 CA ALA A 15 12.692 16.017 94.871 1.00 71.71 C
|
| 118 |
+
ATOM 118 C ALA A 15 12.858 14.508 94.718 1.00 72.96 C
|
| 119 |
+
ATOM 119 CB ALA A 15 11.755 16.332 96.035 1.00 70.10 C
|
| 120 |
+
ATOM 120 O ALA A 15 13.860 13.939 95.157 1.00 72.67 O
|
| 121 |
+
ATOM 121 N PHE A 16 11.851 13.851 94.081 1.00 72.74 N
|
| 122 |
+
ATOM 122 CA PHE A 16 11.894 12.417 93.825 1.00 73.60 C
|
| 123 |
+
ATOM 123 C PHE A 16 13.122 12.051 92.998 1.00 73.41 C
|
| 124 |
+
ATOM 124 CB PHE A 16 10.622 11.960 93.105 1.00 71.87 C
|
| 125 |
+
ATOM 125 O PHE A 16 13.785 11.048 93.272 1.00 73.64 O
|
| 126 |
+
ATOM 126 CG PHE A 16 10.567 10.478 92.849 1.00 73.17 C
|
| 127 |
+
ATOM 127 CD1 PHE A 16 10.139 9.603 93.839 1.00 72.95 C
|
| 128 |
+
ATOM 128 CD2 PHE A 16 10.945 9.960 91.617 1.00 74.21 C
|
| 129 |
+
ATOM 129 CE1 PHE A 16 10.088 8.230 93.605 1.00 77.39 C
|
| 130 |
+
ATOM 130 CE2 PHE A 16 10.896 8.590 91.376 1.00 75.20 C
|
| 131 |
+
ATOM 131 CZ PHE A 16 10.469 7.726 92.372 1.00 75.67 C
|
| 132 |
+
ATOM 132 N SER A 17 13.430 12.841 92.026 1.00 75.91 N
|
| 133 |
+
ATOM 133 CA SER A 17 14.567 12.570 91.154 1.00 76.25 C
|
| 134 |
+
ATOM 134 C SER A 17 15.884 12.667 91.916 1.00 73.73 C
|
| 135 |
+
ATOM 135 CB SER A 17 14.580 13.542 89.973 1.00 72.31 C
|
| 136 |
+
ATOM 136 O SER A 17 16.860 11.998 91.568 1.00 71.83 O
|
| 137 |
+
ATOM 137 OG SER A 17 14.807 14.868 90.415 1.00 65.22 O
|
| 138 |
+
ATOM 138 N LEU A 18 15.839 13.516 92.951 1.00 72.78 N
|
| 139 |
+
ATOM 139 CA LEU A 18 17.036 13.641 93.778 1.00 72.74 C
|
| 140 |
+
ATOM 140 C LEU A 18 17.268 12.372 94.592 1.00 70.60 C
|
| 141 |
+
ATOM 141 CB LEU A 18 16.919 14.848 94.712 1.00 68.60 C
|
| 142 |
+
ATOM 142 O LEU A 18 18.413 12.007 94.868 1.00 68.52 O
|
| 143 |
+
ATOM 143 CG LEU A 18 16.963 16.225 94.049 1.00 63.88 C
|
| 144 |
+
ATOM 144 CD1 LEU A 18 16.614 17.311 95.061 1.00 60.93 C
|
| 145 |
+
ATOM 145 CD2 LEU A 18 18.337 16.480 93.437 1.00 61.82 C
|
| 146 |
+
ATOM 146 N PHE A 19 16.164 11.763 94.945 1.00 76.10 N
|
| 147 |
+
ATOM 147 CA PHE A 19 16.248 10.508 95.683 1.00 77.24 C
|
| 148 |
+
ATOM 148 C PHE A 19 16.542 9.345 94.743 1.00 76.18 C
|
| 149 |
+
ATOM 149 CB PHE A 19 14.948 10.246 96.451 1.00 73.95 C
|
| 150 |
+
ATOM 150 O PHE A 19 17.291 8.431 95.093 1.00 74.36 O
|
| 151 |
+
ATOM 151 CG PHE A 19 14.789 11.097 97.682 1.00 69.11 C
|
| 152 |
+
ATOM 152 CD1 PHE A 19 15.172 10.618 98.929 1.00 65.83 C
|
| 153 |
+
ATOM 153 CD2 PHE A 19 14.255 12.376 97.592 1.00 66.68 C
|
| 154 |
+
ATOM 154 CE1 PHE A 19 15.027 11.404 100.070 1.00 64.51 C
|
| 155 |
+
ATOM 155 CE2 PHE A 19 14.106 13.167 98.729 1.00 62.43 C
|
| 156 |
+
ATOM 156 CZ PHE A 19 14.491 12.678 99.967 1.00 66.39 C
|
| 157 |
+
ATOM 157 N ASP A 20 15.878 9.371 93.624 1.00 72.49 N
|
| 158 |
+
ATOM 158 CA ASP A 20 16.043 8.343 92.601 1.00 73.88 C
|
| 159 |
+
ATOM 159 C ASP A 20 17.373 8.505 91.869 1.00 72.14 C
|
| 160 |
+
ATOM 160 CB ASP A 20 14.885 8.389 91.602 1.00 69.40 C
|
| 161 |
+
ATOM 161 O ASP A 20 17.401 8.898 90.701 1.00 69.64 O
|
| 162 |
+
ATOM 162 CG ASP A 20 14.950 7.279 90.567 1.00 67.83 C
|
| 163 |
+
ATOM 163 OD1 ASP A 20 15.654 6.272 90.795 1.00 73.19 O
|
| 164 |
+
ATOM 164 OD2 ASP A 20 14.294 7.415 89.512 1.00 78.58 O
|
| 165 |
+
ATOM 165 N LYS A 21 18.527 8.172 92.418 1.00 77.07 N
|
| 166 |
+
ATOM 166 CA LYS A 21 19.870 8.433 91.906 1.00 77.99 C
|
| 167 |
+
ATOM 167 C LYS A 21 20.101 7.715 90.579 1.00 77.16 C
|
| 168 |
+
ATOM 168 CB LYS A 21 20.926 8.003 92.924 1.00 72.97 C
|
| 169 |
+
ATOM 169 O LYS A 21 20.807 8.226 89.706 1.00 75.42 O
|
| 170 |
+
ATOM 170 CG LYS A 21 20.963 8.864 94.178 1.00 66.07 C
|
| 171 |
+
ATOM 171 CD LYS A 21 21.509 10.256 93.884 1.00 64.45 C
|
| 172 |
+
ATOM 172 CE LYS A 21 21.579 11.108 95.144 1.00 57.16 C
|
| 173 |
+
ATOM 173 NZ LYS A 21 21.970 12.517 94.838 1.00 51.31 N
|
| 174 |
+
ATOM 174 N ASP A 22 19.549 6.561 90.407 1.00 79.34 N
|
| 175 |
+
ATOM 175 CA ASP A 22 19.820 5.813 89.184 1.00 79.40 C
|
| 176 |
+
ATOM 176 C ASP A 22 18.755 6.086 88.124 1.00 78.08 C
|
| 177 |
+
ATOM 177 CB ASP A 22 19.899 4.314 89.476 1.00 76.85 C
|
| 178 |
+
ATOM 178 O ASP A 22 18.822 5.550 87.016 1.00 75.68 O
|
| 179 |
+
ATOM 179 CG ASP A 22 18.601 3.748 90.027 1.00 77.52 C
|
| 180 |
+
ATOM 180 OD1 ASP A 22 17.612 4.502 90.151 1.00 78.87 O
|
| 181 |
+
ATOM 181 OD2 ASP A 22 18.568 2.539 90.342 1.00 80.10 O
|
| 182 |
+
ATOM 182 N GLY A 23 17.687 6.819 88.328 1.00 80.50 N
|
| 183 |
+
ATOM 183 CA GLY A 23 16.706 7.267 87.353 1.00 81.69 C
|
| 184 |
+
ATOM 184 C GLY A 23 15.748 6.171 86.923 1.00 80.73 C
|
| 185 |
+
ATOM 185 O GLY A 23 15.224 6.200 85.808 1.00 78.58 O
|
| 186 |
+
ATOM 186 N ASP A 24 15.577 5.121 87.659 1.00 86.88 N
|
| 187 |
+
ATOM 187 CA ASP A 24 14.747 4.012 87.198 1.00 86.24 C
|
| 188 |
+
ATOM 188 C ASP A 24 13.294 4.197 87.628 1.00 83.10 C
|
| 189 |
+
ATOM 189 CB ASP A 24 15.287 2.681 87.726 1.00 84.24 C
|
| 190 |
+
ATOM 190 O ASP A 24 12.454 3.328 87.386 1.00 78.64 O
|
| 191 |
+
ATOM 191 CG ASP A 24 15.202 2.565 89.237 1.00 84.32 C
|
| 192 |
+
ATOM 192 OD1 ASP A 24 14.867 3.565 89.908 1.00 84.11 O
|
| 193 |
+
ATOM 193 OD2 ASP A 24 15.475 1.463 89.762 1.00 83.97 O
|
| 194 |
+
ATOM 194 N GLY A 25 13.011 5.386 88.261 1.00 87.16 N
|
| 195 |
+
ATOM 195 CA GLY A 25 11.638 5.736 88.584 1.00 87.95 C
|
| 196 |
+
ATOM 196 C GLY A 25 11.187 5.202 89.931 1.00 86.31 C
|
| 197 |
+
ATOM 197 O GLY A 25 9.999 5.241 90.253 1.00 83.11 O
|
| 198 |
+
ATOM 198 N THR A 26 12.093 4.590 90.688 1.00 88.46 N
|
| 199 |
+
ATOM 199 CA THR A 26 11.766 4.082 92.016 1.00 88.73 C
|
| 200 |
+
ATOM 200 C THR A 26 12.858 4.447 93.018 1.00 87.95 C
|
| 201 |
+
ATOM 201 CB THR A 26 11.573 2.554 91.998 1.00 86.60 C
|
| 202 |
+
ATOM 202 O THR A 26 14.002 4.695 92.635 1.00 86.28 O
|
| 203 |
+
ATOM 203 CG2 THR A 26 10.551 2.142 90.942 1.00 77.80 C
|
| 204 |
+
ATOM 204 OG1 THR A 26 12.826 1.924 91.705 1.00 78.96 O
|
| 205 |
+
ATOM 205 N ILE A 27 12.513 4.595 94.209 1.00 83.78 N
|
| 206 |
+
ATOM 206 CA ILE A 27 13.439 4.821 95.315 1.00 84.16 C
|
| 207 |
+
ATOM 207 C ILE A 27 13.604 3.534 96.121 1.00 82.87 C
|
| 208 |
+
ATOM 208 CB ILE A 27 12.957 5.969 96.229 1.00 81.78 C
|
| 209 |
+
ATOM 209 O ILE A 27 12.624 2.982 96.626 1.00 80.96 O
|
| 210 |
+
ATOM 210 CG1 ILE A 27 12.832 7.271 95.431 1.00 78.38 C
|
| 211 |
+
ATOM 211 CG2 ILE A 27 13.905 6.145 97.420 1.00 77.39 C
|
| 212 |
+
ATOM 212 CD1 ILE A 27 12.079 8.375 96.161 1.00 74.90 C
|
| 213 |
+
ATOM 213 N THR A 28 14.845 3.066 96.228 1.00 87.65 N
|
| 214 |
+
ATOM 214 CA THR A 28 15.169 1.873 97.000 1.00 87.27 C
|
| 215 |
+
ATOM 215 C THR A 28 15.651 2.248 98.399 1.00 86.81 C
|
| 216 |
+
ATOM 216 CB THR A 28 16.242 1.023 96.295 1.00 85.98 C
|
| 217 |
+
ATOM 217 O THR A 28 15.895 3.422 98.683 1.00 85.10 O
|
| 218 |
+
ATOM 218 CG2 THR A 28 15.827 0.689 94.865 1.00 82.48 C
|
| 219 |
+
ATOM 219 OG1 THR A 28 17.476 1.751 96.265 1.00 82.52 O
|
| 220 |
+
ATOM 220 N THR A 29 15.782 1.289 99.278 1.00 86.23 N
|
| 221 |
+
ATOM 221 CA THR A 29 16.349 1.512 100.603 1.00 86.01 C
|
| 222 |
+
ATOM 222 C THR A 29 17.737 2.138 100.499 1.00 85.70 C
|
| 223 |
+
ATOM 223 CB THR A 29 16.434 0.198 101.402 1.00 83.56 C
|
| 224 |
+
ATOM 224 O THR A 29 18.093 3.008 101.296 1.00 83.81 O
|
| 225 |
+
ATOM 225 CG2 THR A 29 15.046 -0.302 101.788 1.00 71.48 C
|
| 226 |
+
ATOM 226 OG1 THR A 29 17.085 -0.799 100.604 1.00 72.98 O
|
| 227 |
+
ATOM 227 N LYS A 30 18.528 1.658 99.557 1.00 86.27 N
|
| 228 |
+
ATOM 228 CA LYS A 30 19.876 2.184 99.363 1.00 86.62 C
|
| 229 |
+
ATOM 229 C LYS A 30 19.842 3.668 99.008 1.00 86.86 C
|
| 230 |
+
ATOM 230 CB LYS A 30 20.606 1.401 98.270 1.00 83.77 C
|
| 231 |
+
ATOM 231 O LYS A 30 20.607 4.461 99.560 1.00 85.55 O
|
| 232 |
+
ATOM 232 CG LYS A 30 22.079 1.756 98.133 1.00 75.03 C
|
| 233 |
+
ATOM 233 CD LYS A 30 22.760 0.912 97.063 1.00 71.73 C
|
| 234 |
+
ATOM 234 CE LYS A 30 24.209 1.334 96.856 1.00 65.30 C
|
| 235 |
+
ATOM 235 NZ LYS A 30 24.859 0.558 95.758 1.00 58.98 N
|
| 236 |
+
ATOM 236 N GLU A 31 18.982 4.061 98.094 1.00 81.53 N
|
| 237 |
+
ATOM 237 CA GLU A 31 18.863 5.453 97.672 1.00 81.17 C
|
| 238 |
+
ATOM 238 C GLU A 31 18.327 6.328 98.801 1.00 79.33 C
|
| 239 |
+
ATOM 239 CB GLU A 31 17.956 5.567 96.444 1.00 80.12 C
|
| 240 |
+
ATOM 240 O GLU A 31 18.793 7.452 98.997 1.00 77.54 O
|
| 241 |
+
ATOM 241 CG GLU A 31 18.578 5.018 95.168 1.00 80.05 C
|
| 242 |
+
ATOM 242 CD GLU A 31 17.596 4.932 94.010 1.00 79.86 C
|
| 243 |
+
ATOM 243 OE1 GLU A 31 16.371 4.865 94.259 1.00 80.51 O
|
| 244 |
+
ATOM 244 OE2 GLU A 31 18.055 4.931 92.847 1.00 82.96 O
|
| 245 |
+
ATOM 245 N LEU A 32 17.330 5.854 99.501 1.00 80.10 N
|
| 246 |
+
ATOM 246 CA LEU A 32 16.797 6.554 100.664 1.00 79.66 C
|
| 247 |
+
ATOM 247 C LEU A 32 17.872 6.728 101.733 1.00 79.17 C
|
| 248 |
+
ATOM 248 CB LEU A 32 15.602 5.795 101.246 1.00 78.18 C
|
| 249 |
+
ATOM 249 O LEU A 32 18.008 7.807 102.313 1.00 77.95 O
|
| 250 |
+
ATOM 250 CG LEU A 32 14.925 6.425 102.464 1.00 75.05 C
|
| 251 |
+
ATOM 251 CD1 LEU A 32 14.437 7.832 102.131 1.00 71.89 C
|
| 252 |
+
ATOM 252 CD2 LEU A 32 13.771 5.554 102.947 1.00 72.01 C
|
| 253 |
+
ATOM 253 N GLY A 33 18.596 5.690 102.004 1.00 80.20 N
|
| 254 |
+
ATOM 254 CA GLY A 33 19.671 5.771 102.980 1.00 80.23 C
|
| 255 |
+
ATOM 255 C GLY A 33 20.709 6.823 102.638 1.00 80.17 C
|
| 256 |
+
ATOM 256 O GLY A 33 21.171 7.557 103.515 1.00 78.80 O
|
| 257 |
+
ATOM 257 N THR A 34 21.084 6.872 101.342 1.00 78.44 N
|
| 258 |
+
ATOM 258 CA THR A 34 22.061 7.851 100.878 1.00 77.42 C
|
| 259 |
+
ATOM 259 C THR A 34 21.582 9.271 101.161 1.00 75.63 C
|
| 260 |
+
ATOM 260 CB THR A 34 22.339 7.690 99.371 1.00 75.03 C
|
| 261 |
+
ATOM 261 O THR A 34 22.341 10.099 101.667 1.00 73.24 O
|
| 262 |
+
ATOM 262 CG2 THR A 34 23.330 8.741 98.881 1.00 68.70 C
|
| 263 |
+
ATOM 263 OG1 THR A 34 22.883 6.387 99.128 1.00 69.09 O
|
| 264 |
+
ATOM 264 N VAL A 35 20.359 9.488 100.903 1.00 73.61 N
|
| 265 |
+
ATOM 265 CA VAL A 35 19.810 10.827 101.089 1.00 73.48 C
|
| 266 |
+
ATOM 266 C VAL A 35 19.728 11.150 102.579 1.00 72.47 C
|
| 267 |
+
ATOM 267 CB VAL A 35 18.417 10.964 100.436 1.00 71.35 C
|
| 268 |
+
ATOM 268 O VAL A 35 20.111 12.242 103.005 1.00 70.98 O
|
| 269 |
+
ATOM 269 CG1 VAL A 35 17.774 12.299 100.810 1.00 68.20 C
|
| 270 |
+
ATOM 270 CG2 VAL A 35 18.522 10.825 98.919 1.00 68.41 C
|
| 271 |
+
ATOM 271 N MET A 36 19.257 10.204 103.317 1.00 72.93 N
|
| 272 |
+
ATOM 272 CA MET A 36 19.120 10.434 104.753 1.00 74.88 C
|
| 273 |
+
ATOM 273 C MET A 36 20.482 10.670 105.397 1.00 74.78 C
|
| 274 |
+
ATOM 274 CB MET A 36 18.423 9.249 105.424 1.00 71.66 C
|
| 275 |
+
ATOM 275 O MET A 36 20.615 11.515 106.284 1.00 74.75 O
|
| 276 |
+
ATOM 276 CG MET A 36 16.947 9.131 105.079 1.00 67.15 C
|
| 277 |
+
ATOM 277 SD MET A 36 16.055 7.975 106.190 1.00 68.84 S
|
| 278 |
+
ATOM 278 CE MET A 36 16.050 8.944 107.724 1.00 59.95 C
|
| 279 |
+
ATOM 279 N ARG A 37 21.492 9.939 105.007 1.00 70.51 N
|
| 280 |
+
ATOM 280 CA ARG A 37 22.839 10.084 105.548 1.00 71.51 C
|
| 281 |
+
ATOM 281 C ARG A 37 23.454 11.417 105.134 1.00 70.76 C
|
| 282 |
+
ATOM 282 CB ARG A 37 23.731 8.930 105.087 1.00 68.26 C
|
| 283 |
+
ATOM 283 O ARG A 37 24.181 12.039 105.911 1.00 70.66 O
|
| 284 |
+
ATOM 284 CG ARG A 37 23.474 7.623 105.819 1.00 65.63 C
|
| 285 |
+
ATOM 285 CD ARG A 37 24.516 6.568 105.474 1.00 64.70 C
|
| 286 |
+
ATOM 286 NE ARG A 37 24.299 6.012 104.141 1.00 58.68 N
|
| 287 |
+
ATOM 287 NH1 ARG A 37 22.899 4.317 104.850 1.00 54.10 N
|
| 288 |
+
ATOM 288 NH2 ARG A 37 23.408 4.534 102.625 1.00 49.45 N
|
| 289 |
+
ATOM 289 CZ ARG A 37 23.536 4.956 103.875 1.00 62.86 C
|
| 290 |
+
ATOM 290 N SER A 38 23.105 11.854 103.977 1.00 67.71 N
|
| 291 |
+
ATOM 291 CA SER A 38 23.587 13.162 103.544 1.00 67.65 C
|
| 292 |
+
ATOM 292 C SER A 38 22.983 14.279 104.389 1.00 64.25 C
|
| 293 |
+
ATOM 293 CB SER A 38 23.259 13.393 102.068 1.00 64.69 C
|
| 294 |
+
ATOM 294 O SER A 38 23.542 15.375 104.468 1.00 62.38 O
|
| 295 |
+
ATOM 295 OG SER A 38 21.878 13.663 101.896 1.00 60.96 O
|
| 296 |
+
ATOM 296 N LEU A 39 21.816 13.996 105.024 1.00 60.79 N
|
| 297 |
+
ATOM 297 CA LEU A 39 21.152 14.947 105.908 1.00 61.45 C
|
| 298 |
+
ATOM 298 C LEU A 39 21.626 14.774 107.347 1.00 59.70 C
|
| 299 |
+
ATOM 299 CB LEU A 39 19.633 14.777 105.835 1.00 58.41 C
|
| 300 |
+
ATOM 300 O LEU A 39 21.073 15.385 108.265 1.00 59.43 O
|
| 301 |
+
ATOM 301 CG LEU A 39 18.979 15.090 104.487 1.00 56.10 C
|
| 302 |
+
ATOM 302 CD1 LEU A 39 17.506 14.698 104.509 1.00 55.11 C
|
| 303 |
+
ATOM 303 CD2 LEU A 39 19.141 16.567 104.145 1.00 56.52 C
|
| 304 |
+
ATOM 304 N GLY A 40 22.500 14.007 107.631 1.00 59.98 N
|
| 305 |
+
ATOM 305 CA GLY A 40 23.074 13.814 108.953 1.00 60.50 C
|
| 306 |
+
ATOM 306 C GLY A 40 22.341 12.773 109.777 1.00 59.81 C
|
| 307 |
+
ATOM 307 O GLY A 40 22.565 12.658 110.984 1.00 58.68 O
|
| 308 |
+
ATOM 308 N GLN A 41 21.431 12.024 109.023 1.00 65.09 N
|
| 309 |
+
ATOM 309 CA GLN A 41 20.755 10.929 109.712 1.00 67.11 C
|
| 310 |
+
ATOM 310 C GLN A 41 21.465 9.601 109.462 1.00 63.88 C
|
| 311 |
+
ATOM 311 CB GLN A 41 19.295 10.836 109.269 1.00 61.44 C
|
| 312 |
+
ATOM 312 O GLN A 41 22.224 9.469 108.500 1.00 61.76 O
|
| 313 |
+
ATOM 313 CG GLN A 41 18.493 12.106 109.521 1.00 57.17 C
|
| 314 |
+
ATOM 314 CD GLN A 41 18.175 12.317 110.989 1.00 59.25 C
|
| 315 |
+
ATOM 315 NE2 GLN A 41 18.028 13.575 111.389 1.00 48.91 N
|
| 316 |
+
ATOM 316 OE1 GLN A 41 18.062 11.357 111.758 1.00 60.57 O
|
| 317 |
+
ATOM 317 N ASN A 42 21.361 8.656 110.395 1.00 71.92 N
|
| 318 |
+
ATOM 318 CA ASN A 42 21.948 7.326 110.275 1.00 73.32 C
|
| 319 |
+
ATOM 319 C ASN A 42 20.903 6.232 110.475 1.00 70.29 C
|
| 320 |
+
ATOM 320 CB ASN A 42 23.095 7.153 111.274 1.00 64.38 C
|
| 321 |
+
ATOM 321 O ASN A 42 20.933 5.514 111.477 1.00 65.36 O
|
| 322 |
+
ATOM 322 CG ASN A 42 24.226 6.308 110.722 1.00 58.35 C
|
| 323 |
+
ATOM 323 ND2 ASN A 42 25.119 5.867 111.601 1.00 54.95 N
|
| 324 |
+
ATOM 324 OD1 ASN A 42 24.298 6.055 109.516 1.00 55.68 O
|
| 325 |
+
ATOM 325 N PRO A 43 20.077 6.096 109.524 1.00 76.53 N
|
| 326 |
+
ATOM 326 CA PRO A 43 19.036 5.081 109.698 1.00 77.05 C
|
| 327 |
+
ATOM 327 C PRO A 43 19.555 3.660 109.484 1.00 77.25 C
|
| 328 |
+
ATOM 328 CB PRO A 43 18.001 5.451 108.632 1.00 74.54 C
|
| 329 |
+
ATOM 329 O PRO A 43 20.427 3.439 108.640 1.00 75.65 O
|
| 330 |
+
ATOM 330 CG PRO A 43 18.793 6.091 107.537 1.00 72.40 C
|
| 331 |
+
ATOM 331 CD PRO A 43 19.947 6.831 108.152 1.00 72.84 C
|
| 332 |
+
ATOM 332 N THR A 44 19.057 2.737 110.267 1.00 82.35 N
|
| 333 |
+
ATOM 333 CA THR A 44 19.343 1.329 110.019 1.00 83.13 C
|
| 334 |
+
ATOM 334 C THR A 44 18.583 0.829 108.795 1.00 83.04 C
|
| 335 |
+
ATOM 335 CB THR A 44 18.981 0.463 111.240 1.00 80.95 C
|
| 336 |
+
ATOM 336 O THR A 44 17.627 1.467 108.349 1.00 81.40 O
|
| 337 |
+
ATOM 337 CG2 THR A 44 19.645 0.993 112.508 1.00 77.46 C
|
| 338 |
+
ATOM 338 OG1 THR A 44 17.560 0.470 111.421 1.00 81.08 O
|
| 339 |
+
ATOM 339 N GLU A 45 19.105 -0.258 108.197 1.00 85.85 N
|
| 340 |
+
ATOM 340 CA GLU A 45 18.414 -0.878 107.071 1.00 85.90 C
|
| 341 |
+
ATOM 341 C GLU A 45 16.970 -1.219 107.426 1.00 85.97 C
|
| 342 |
+
ATOM 342 CB GLU A 45 19.155 -2.138 106.614 1.00 82.58 C
|
| 343 |
+
ATOM 343 O GLU A 45 16.067 -1.056 106.603 1.00 84.14 O
|
| 344 |
+
ATOM 344 CG GLU A 45 18.591 -2.755 105.342 1.00 72.74 C
|
| 345 |
+
ATOM 345 CD GLU A 45 18.689 -1.836 104.135 1.00 69.20 C
|
| 346 |
+
ATOM 346 OE1 GLU A 45 19.581 -0.958 104.110 1.00 66.55 O
|
| 347 |
+
ATOM 347 OE2 GLU A 45 17.866 -1.994 103.205 1.00 63.98 O
|
| 348 |
+
ATOM 348 N ALA A 46 16.755 -1.700 108.691 1.00 86.13 N
|
| 349 |
+
ATOM 349 CA ALA A 46 15.412 -2.025 109.165 1.00 85.88 C
|
| 350 |
+
ATOM 350 C ALA A 46 14.527 -0.783 109.198 1.00 85.42 C
|
| 351 |
+
ATOM 351 CB ALA A 46 15.477 -2.666 110.549 1.00 83.93 C
|
| 352 |
+
ATOM 352 O ALA A 46 13.357 -0.835 108.815 1.00 83.66 O
|
| 353 |
+
ATOM 353 N GLU A 47 15.120 0.336 109.661 1.00 81.75 N
|
| 354 |
+
ATOM 354 CA GLU A 47 14.370 1.587 109.706 1.00 81.93 C
|
| 355 |
+
ATOM 355 C GLU A 47 14.013 2.069 108.302 1.00 81.00 C
|
| 356 |
+
ATOM 356 CB GLU A 47 15.166 2.666 110.445 1.00 79.86 C
|
| 357 |
+
ATOM 357 O GLU A 47 12.899 2.540 108.066 1.00 79.41 O
|
| 358 |
+
ATOM 358 CG GLU A 47 15.209 2.474 111.954 1.00 75.73 C
|
| 359 |
+
ATOM 359 CD GLU A 47 16.172 3.420 112.652 1.00 73.97 C
|
| 360 |
+
ATOM 360 OE1 GLU A 47 17.101 3.937 111.992 1.00 74.96 O
|
| 361 |
+
ATOM 361 OE2 GLU A 47 15.996 3.646 113.871 1.00 74.42 O
|
| 362 |
+
ATOM 362 N LEU A 48 15.003 1.916 107.376 1.00 81.94 N
|
| 363 |
+
ATOM 363 CA LEU A 48 14.774 2.300 105.987 1.00 82.06 C
|
| 364 |
+
ATOM 364 C LEU A 48 13.671 1.450 105.364 1.00 81.57 C
|
| 365 |
+
ATOM 365 CB LEU A 48 16.062 2.161 105.172 1.00 81.26 C
|
| 366 |
+
ATOM 366 O LEU A 48 12.796 1.974 104.669 1.00 80.38 O
|
| 367 |
+
ATOM 367 CG LEU A 48 17.174 3.163 105.487 1.00 80.63 C
|
| 368 |
+
ATOM 368 CD1 LEU A 48 18.463 2.764 104.776 1.00 78.85 C
|
| 369 |
+
ATOM 369 CD2 LEU A 48 16.752 4.573 105.088 1.00 79.10 C
|
| 370 |
+
ATOM 370 N GLN A 49 13.689 0.214 105.635 1.00 85.70 N
|
| 371 |
+
ATOM 371 CA GLN A 49 12.674 -0.686 105.098 1.00 85.26 C
|
| 372 |
+
ATOM 372 C GLN A 49 11.296 -0.361 105.668 1.00 84.05 C
|
| 373 |
+
ATOM 373 CB GLN A 49 13.035 -2.142 105.397 1.00 83.04 C
|
| 374 |
+
ATOM 374 O GLN A 49 10.295 -0.409 104.950 1.00 81.47 O
|
| 375 |
+
ATOM 375 CG GLN A 49 12.184 -3.153 104.640 1.00 76.53 C
|
| 376 |
+
ATOM 376 CD GLN A 49 12.335 -3.039 103.134 1.00 73.68 C
|
| 377 |
+
ATOM 377 NE2 GLN A 49 11.211 -2.983 102.428 1.00 70.74 N
|
| 378 |
+
ATOM 378 OE1 GLN A 49 13.453 -2.999 102.611 1.00 73.06 O
|
| 379 |
+
ATOM 379 N ASP A 50 11.254 -0.053 106.966 1.00 84.17 N
|
| 380 |
+
ATOM 380 CA ASP A 50 9.999 0.341 107.597 1.00 83.46 C
|
| 381 |
+
ATOM 381 C ASP A 50 9.426 1.597 106.944 1.00 81.95 C
|
| 382 |
+
ATOM 382 CB ASP A 50 10.201 0.573 109.096 1.00 81.16 C
|
| 383 |
+
ATOM 383 O ASP A 50 8.220 1.685 106.705 1.00 79.19 O
|
| 384 |
+
ATOM 384 CG ASP A 50 10.302 -0.719 109.888 1.00 75.29 C
|
| 385 |
+
ATOM 385 OD1 ASP A 50 9.953 -1.793 109.350 1.00 72.55 O
|
| 386 |
+
ATOM 386 OD2 ASP A 50 10.733 -0.663 111.060 1.00 75.51 O
|
| 387 |
+
ATOM 387 N MET A 51 10.266 2.513 106.641 1.00 80.36 N
|
| 388 |
+
ATOM 388 CA MET A 51 9.835 3.747 105.993 1.00 80.13 C
|
| 389 |
+
ATOM 389 C MET A 51 9.255 3.464 104.611 1.00 80.05 C
|
| 390 |
+
ATOM 390 CB MET A 51 11.000 4.732 105.880 1.00 77.76 C
|
| 391 |
+
ATOM 391 O MET A 51 8.210 4.008 104.248 1.00 78.13 O
|
| 392 |
+
ATOM 392 CG MET A 51 11.457 5.299 107.215 1.00 71.07 C
|
| 393 |
+
ATOM 393 SD MET A 51 12.884 6.439 107.044 1.00 66.76 S
|
| 394 |
+
ATOM 394 CE MET A 51 12.073 7.848 106.239 1.00 60.72 C
|
| 395 |
+
ATOM 395 N ILE A 52 9.915 2.630 103.849 1.00 83.17 N
|
| 396 |
+
ATOM 396 CA ILE A 52 9.469 2.248 102.514 1.00 83.00 C
|
| 397 |
+
ATOM 397 C ILE A 52 8.134 1.511 102.607 1.00 82.49 C
|
| 398 |
+
ATOM 398 CB ILE A 52 10.517 1.369 101.796 1.00 81.68 C
|
| 399 |
+
ATOM 399 O ILE A 52 7.210 1.790 101.840 1.00 80.92 O
|
| 400 |
+
ATOM 400 CG1 ILE A 52 11.760 2.197 101.449 1.00 77.61 C
|
| 401 |
+
ATOM 401 CG2 ILE A 52 9.917 0.729 100.541 1.00 77.24 C
|
| 402 |
+
ATOM 402 CD1 ILE A 52 12.693 1.522 100.452 1.00 74.81 C
|
| 403 |
+
ATOM 403 N ASN A 53 7.988 0.569 103.598 1.00 85.60 N
|
| 404 |
+
ATOM 404 CA ASN A 53 6.777 -0.228 103.759 1.00 84.65 C
|
| 405 |
+
ATOM 405 C ASN A 53 5.570 0.645 104.088 1.00 83.18 C
|
| 406 |
+
ATOM 406 CB ASN A 53 6.976 -1.292 104.842 1.00 82.90 C
|
| 407 |
+
ATOM 407 O ASN A 53 4.443 0.324 103.705 1.00 80.04 O
|
| 408 |
+
ATOM 408 CG ASN A 53 7.889 -2.416 104.396 1.00 78.23 C
|
| 409 |
+
ATOM 409 ND2 ASN A 53 8.401 -3.180 105.354 1.00 74.84 N
|
| 410 |
+
ATOM 410 OD1 ASN A 53 8.135 -2.596 103.201 1.00 75.03 O
|
| 411 |
+
ATOM 411 N GLU A 54 5.817 1.649 104.727 1.00 81.21 N
|
| 412 |
+
ATOM 412 CA GLU A 54 4.738 2.539 105.144 1.00 80.16 C
|
| 413 |
+
ATOM 413 C GLU A 54 4.094 3.226 103.944 1.00 79.03 C
|
| 414 |
+
ATOM 414 CB GLU A 54 5.256 3.585 106.134 1.00 76.52 C
|
| 415 |
+
ATOM 415 O GLU A 54 2.893 3.504 103.952 1.00 75.39 O
|
| 416 |
+
ATOM 416 CG GLU A 54 4.155 4.357 106.845 1.00 67.87 C
|
| 417 |
+
ATOM 417 CD GLU A 54 4.683 5.338 107.881 1.00 65.11 C
|
| 418 |
+
ATOM 418 OE1 GLU A 54 5.914 5.379 108.105 1.00 61.14 O
|
| 419 |
+
ATOM 419 OE2 GLU A 54 3.858 6.069 108.473 1.00 58.68 O
|
| 420 |
+
ATOM 420 N VAL A 55 4.897 3.416 102.943 1.00 79.57 N
|
| 421 |
+
ATOM 421 CA VAL A 55 4.376 4.193 101.825 1.00 79.31 C
|
| 422 |
+
ATOM 422 C VAL A 55 4.217 3.295 100.600 1.00 79.46 C
|
| 423 |
+
ATOM 423 CB VAL A 55 5.292 5.393 101.490 1.00 76.93 C
|
| 424 |
+
ATOM 424 O VAL A 55 3.652 3.712 99.585 1.00 76.78 O
|
| 425 |
+
ATOM 425 CG1 VAL A 55 5.268 6.421 102.620 1.00 67.29 C
|
| 426 |
+
ATOM 426 CG2 VAL A 55 6.718 4.916 101.229 1.00 67.21 C
|
| 427 |
+
ATOM 427 N ASP A 56 4.754 2.087 100.675 1.00 80.20 N
|
| 428 |
+
ATOM 428 CA ASP A 56 4.779 1.133 99.570 1.00 81.82 C
|
| 429 |
+
ATOM 429 C ASP A 56 3.412 0.485 99.372 1.00 80.27 C
|
| 430 |
+
ATOM 430 CB ASP A 56 5.841 0.058 99.814 1.00 77.88 C
|
| 431 |
+
ATOM 431 O ASP A 56 3.189 -0.651 99.798 1.00 76.76 O
|
| 432 |
+
ATOM 432 CG ASP A 56 5.969 -0.920 98.660 1.00 74.59 C
|
| 433 |
+
ATOM 433 OD1 ASP A 56 5.535 -0.597 97.534 1.00 76.34 O
|
| 434 |
+
ATOM 434 OD2 ASP A 56 6.509 -2.027 98.880 1.00 81.60 O
|
| 435 |
+
ATOM 435 N ALA A 57 2.459 1.115 98.674 1.00 82.36 N
|
| 436 |
+
ATOM 436 CA ALA A 57 1.081 0.659 98.504 1.00 83.10 C
|
| 437 |
+
ATOM 437 C ALA A 57 1.029 -0.642 97.708 1.00 83.64 C
|
| 438 |
+
ATOM 438 CB ALA A 57 0.246 1.736 97.813 1.00 79.71 C
|
| 439 |
+
ATOM 439 O ALA A 57 0.190 -1.505 97.972 1.00 82.17 O
|
| 440 |
+
ATOM 440 N ASP A 58 1.922 -0.896 96.785 1.00 84.12 N
|
| 441 |
+
ATOM 441 CA ASP A 58 1.838 -2.095 95.956 1.00 84.77 C
|
| 442 |
+
ATOM 442 C ASP A 58 2.729 -3.207 96.506 1.00 84.04 C
|
| 443 |
+
ATOM 443 CB ASP A 58 2.229 -1.776 94.511 1.00 83.11 C
|
| 444 |
+
ATOM 444 O ASP A 58 2.766 -4.310 95.957 1.00 82.49 O
|
| 445 |
+
ATOM 445 CG ASP A 58 3.677 -1.342 94.370 1.00 82.51 C
|
| 446 |
+
ATOM 446 OD1 ASP A 58 4.405 -1.309 95.385 1.00 83.39 O
|
| 447 |
+
ATOM 447 OD2 ASP A 58 4.092 -1.026 93.234 1.00 84.24 O
|
| 448 |
+
ATOM 448 N GLY A 59 3.585 -3.013 97.464 1.00 84.76 N
|
| 449 |
+
ATOM 449 CA GLY A 59 4.337 -4.046 98.160 1.00 85.94 C
|
| 450 |
+
ATOM 450 C GLY A 59 5.595 -4.465 97.425 1.00 84.12 C
|
| 451 |
+
ATOM 451 O GLY A 59 6.104 -5.569 97.635 1.00 81.59 O
|
| 452 |
+
ATOM 452 N ASN A 60 6.102 -3.809 96.491 1.00 88.59 N
|
| 453 |
+
ATOM 453 CA ASN A 60 7.246 -4.273 95.715 1.00 88.02 C
|
| 454 |
+
ATOM 454 C ASN A 60 8.566 -3.894 96.381 1.00 85.65 C
|
| 455 |
+
ATOM 455 CB ASN A 60 7.191 -3.718 94.290 1.00 86.18 C
|
| 456 |
+
ATOM 456 O ASN A 60 9.640 -4.223 95.873 1.00 82.00 O
|
| 457 |
+
ATOM 457 CG ASN A 60 7.394 -2.217 94.241 1.00 84.52 C
|
| 458 |
+
ATOM 458 ND2 ASN A 60 7.475 -1.669 93.035 1.00 83.95 N
|
| 459 |
+
ATOM 459 OD1 ASN A 60 7.478 -1.554 95.278 1.00 82.46 O
|
| 460 |
+
ATOM 460 N GLY A 61 8.500 -3.203 97.593 1.00 87.10 N
|
| 461 |
+
ATOM 461 CA GLY A 61 9.699 -2.911 98.364 1.00 87.97 C
|
| 462 |
+
ATOM 462 C GLY A 61 10.395 -1.637 97.924 1.00 86.59 C
|
| 463 |
+
ATOM 463 O GLY A 61 11.522 -1.364 98.343 1.00 83.42 O
|
| 464 |
+
ATOM 464 N THR A 62 9.854 -0.916 97.020 1.00 87.68 N
|
| 465 |
+
ATOM 465 CA THR A 62 10.387 0.358 96.552 1.00 88.14 C
|
| 466 |
+
ATOM 466 C THR A 62 9.308 1.437 96.577 1.00 87.32 C
|
| 467 |
+
ATOM 467 CB THR A 62 10.962 0.235 95.129 1.00 86.34 C
|
| 468 |
+
ATOM 468 O THR A 62 8.126 1.136 96.755 1.00 85.70 O
|
| 469 |
+
ATOM 469 CG2 THR A 62 11.945 -0.927 95.031 1.00 80.61 C
|
| 470 |
+
ATOM 470 OG1 THR A 62 9.889 0.018 94.204 1.00 82.46 O
|
| 471 |
+
ATOM 471 N ILE A 63 9.715 2.662 96.501 1.00 85.33 N
|
| 472 |
+
ATOM 472 CA ILE A 63 8.792 3.789 96.432 1.00 85.61 C
|
| 473 |
+
ATOM 473 C ILE A 63 8.770 4.353 95.012 1.00 85.35 C
|
| 474 |
+
ATOM 474 CB ILE A 63 9.174 4.895 97.441 1.00 83.08 C
|
| 475 |
+
ATOM 475 O ILE A 63 9.801 4.787 94.494 1.00 83.34 O
|
| 476 |
+
ATOM 476 CG1 ILE A 63 9.259 4.317 98.858 1.00 74.71 C
|
| 477 |
+
ATOM 477 CG2 ILE A 63 8.171 6.051 97.380 1.00 73.40 C
|
| 478 |
+
ATOM 478 CD1 ILE A 63 9.844 5.280 99.884 1.00 70.69 C
|
| 479 |
+
ATOM 479 N ASP A 64 7.637 4.286 94.347 1.00 88.00 N
|
| 480 |
+
ATOM 480 CA ASP A 64 7.525 4.979 93.067 1.00 88.29 C
|
| 481 |
+
ATOM 481 C ASP A 64 6.916 6.368 93.246 1.00 87.41 C
|
| 482 |
+
ATOM 482 CB ASP A 64 6.686 4.159 92.085 1.00 86.14 C
|
| 483 |
+
ATOM 483 O ASP A 64 6.595 6.772 94.364 1.00 85.14 O
|
| 484 |
+
ATOM 484 CG ASP A 64 5.284 3.875 92.596 1.00 81.78 C
|
| 485 |
+
ATOM 485 OD1 ASP A 64 4.727 4.709 93.343 1.00 79.60 O
|
| 486 |
+
ATOM 486 OD2 ASP A 64 4.732 2.808 92.249 1.00 81.42 O
|
| 487 |
+
ATOM 487 N PHE A 65 6.836 7.162 92.206 1.00 84.16 N
|
| 488 |
+
ATOM 488 CA PHE A 65 6.461 8.566 92.315 1.00 84.17 C
|
| 489 |
+
ATOM 489 C PHE A 65 5.065 8.710 92.909 1.00 83.21 C
|
| 490 |
+
ATOM 490 CB PHE A 65 6.521 9.248 90.944 1.00 82.79 C
|
| 491 |
+
ATOM 491 O PHE A 65 4.845 9.533 93.801 1.00 81.12 O
|
| 492 |
+
ATOM 492 CG PHE A 65 6.158 10.709 90.976 1.00 82.44 C
|
| 493 |
+
ATOM 493 CD1 PHE A 65 6.933 11.616 91.688 1.00 80.61 C
|
| 494 |
+
ATOM 494 CD2 PHE A 65 5.042 11.173 90.292 1.00 81.32 C
|
| 495 |
+
ATOM 495 CE1 PHE A 65 6.600 12.968 91.719 1.00 81.50 C
|
| 496 |
+
ATOM 496 CE2 PHE A 65 4.703 12.523 90.318 1.00 80.85 C
|
| 497 |
+
ATOM 497 CZ PHE A 65 5.482 13.418 91.033 1.00 78.79 C
|
| 498 |
+
ATOM 498 N PRO A 66 3.992 7.920 92.479 1.00 84.78 N
|
| 499 |
+
ATOM 499 CA PRO A 66 2.672 8.041 93.102 1.00 84.75 C
|
| 500 |
+
ATOM 500 C PRO A 66 2.701 7.769 94.604 1.00 84.26 C
|
| 501 |
+
ATOM 501 CB PRO A 66 1.839 6.985 92.371 1.00 83.46 C
|
| 502 |
+
ATOM 502 O PRO A 66 2.016 8.450 95.372 1.00 82.70 O
|
| 503 |
+
ATOM 503 CG PRO A 66 2.470 6.868 91.020 1.00 81.70 C
|
| 504 |
+
ATOM 504 CD PRO A 66 3.956 7.019 91.174 1.00 81.50 C
|
| 505 |
+
ATOM 505 N GLU A 67 3.493 6.760 95.020 1.00 83.57 N
|
| 506 |
+
ATOM 506 CA GLU A 67 3.621 6.461 96.443 1.00 83.24 C
|
| 507 |
+
ATOM 507 C GLU A 67 4.347 7.583 97.180 1.00 81.72 C
|
| 508 |
+
ATOM 508 CB GLU A 67 4.358 5.135 96.650 1.00 83.08 C
|
| 509 |
+
ATOM 509 O GLU A 67 4.017 7.896 98.326 1.00 79.41 O
|
| 510 |
+
ATOM 510 CG GLU A 67 3.548 3.912 96.242 1.00 84.67 C
|
| 511 |
+
ATOM 511 CD GLU A 67 4.378 2.640 96.168 1.00 84.01 C
|
| 512 |
+
ATOM 512 OE1 GLU A 67 5.625 2.732 96.109 1.00 84.41 O
|
| 513 |
+
ATOM 513 OE2 GLU A 67 3.777 1.543 96.168 1.00 86.97 O
|
| 514 |
+
ATOM 514 N PHE A 68 5.387 8.133 96.531 1.00 79.32 N
|
| 515 |
+
ATOM 515 CA PHE A 68 6.111 9.278 97.071 1.00 78.62 C
|
| 516 |
+
ATOM 516 C PHE A 68 5.175 10.465 97.265 1.00 77.51 C
|
| 517 |
+
ATOM 517 CB PHE A 68 7.269 9.668 96.147 1.00 77.57 C
|
| 518 |
+
ATOM 518 O PHE A 68 5.248 11.158 98.283 1.00 74.84 O
|
| 519 |
+
ATOM 519 CG PHE A 68 8.135 10.771 96.692 1.00 77.01 C
|
| 520 |
+
ATOM 520 CD1 PHE A 68 9.018 10.529 97.737 1.00 74.61 C
|
| 521 |
+
ATOM 521 CD2 PHE A 68 8.065 12.052 96.159 1.00 75.30 C
|
| 522 |
+
ATOM 522 CE1 PHE A 68 9.821 11.549 98.244 1.00 76.69 C
|
| 523 |
+
ATOM 523 CE2 PHE A 68 8.865 13.076 96.660 1.00 75.07 C
|
| 524 |
+
ATOM 524 CZ PHE A 68 9.741 12.822 97.703 1.00 74.82 C
|
| 525 |
+
ATOM 525 N LEU A 69 4.249 10.684 96.297 1.00 78.68 N
|
| 526 |
+
ATOM 526 CA LEU A 69 3.280 11.771 96.379 1.00 77.79 C
|
| 527 |
+
ATOM 527 C LEU A 69 2.350 11.583 97.572 1.00 76.73 C
|
| 528 |
+
ATOM 528 CB LEU A 69 2.462 11.859 95.087 1.00 75.92 C
|
| 529 |
+
ATOM 529 O LEU A 69 2.001 12.550 98.251 1.00 73.99 O
|
| 530 |
+
ATOM 530 CG LEU A 69 3.180 12.440 93.868 1.00 71.57 C
|
| 531 |
+
ATOM 531 CD1 LEU A 69 2.250 12.446 92.659 1.00 67.27 C
|
| 532 |
+
ATOM 532 CD2 LEU A 69 3.689 13.846 94.166 1.00 67.65 C
|
| 533 |
+
ATOM 533 N THR A 70 1.979 10.338 97.776 1.00 78.13 N
|
| 534 |
+
ATOM 534 CA THR A 70 1.089 10.039 98.893 1.00 77.17 C
|
| 535 |
+
ATOM 535 C THR A 70 1.765 10.358 100.223 1.00 76.93 C
|
| 536 |
+
ATOM 536 CB THR A 70 0.650 8.563 98.877 1.00 75.63 C
|
| 537 |
+
ATOM 537 O THR A 70 1.139 10.920 101.124 1.00 74.48 O
|
| 538 |
+
ATOM 538 CG2 THR A 70 -0.298 8.259 100.032 1.00 69.11 C
|
| 539 |
+
ATOM 539 OG1 THR A 70 -0.017 8.282 97.640 1.00 69.90 O
|
| 540 |
+
ATOM 540 N MET A 71 3.054 9.957 100.295 1.00 73.83 N
|
| 541 |
+
ATOM 541 CA MET A 71 3.835 10.252 101.494 1.00 72.89 C
|
| 542 |
+
ATOM 542 C MET A 71 3.905 11.755 101.741 1.00 72.72 C
|
| 543 |
+
ATOM 543 CB MET A 71 5.246 9.675 101.373 1.00 71.12 C
|
| 544 |
+
ATOM 544 O MET A 71 3.713 12.212 102.870 1.00 69.48 O
|
| 545 |
+
ATOM 545 CG MET A 71 6.108 9.899 102.605 1.00 66.42 C
|
| 546 |
+
ATOM 546 SD MET A 71 7.855 9.402 102.341 1.00 61.18 S
|
| 547 |
+
ATOM 547 CE MET A 71 8.382 10.692 101.178 1.00 57.88 C
|
| 548 |
+
ATOM 548 N MET A 72 4.221 12.408 100.667 1.00 69.65 N
|
| 549 |
+
ATOM 549 CA MET A 72 4.367 13.857 100.781 1.00 69.13 C
|
| 550 |
+
ATOM 550 C MET A 72 3.029 14.514 101.104 1.00 68.69 C
|
| 551 |
+
ATOM 551 CB MET A 72 4.940 14.443 99.490 1.00 65.98 C
|
| 552 |
+
ATOM 552 O MET A 72 2.976 15.484 101.862 1.00 65.55 O
|
| 553 |
+
ATOM 553 CG MET A 72 6.375 14.028 99.212 1.00 60.80 C
|
| 554 |
+
ATOM 554 SD MET A 72 7.527 14.543 100.545 1.00 57.20 S
|
| 555 |
+
ATOM 555 CE MET A 72 7.414 16.346 100.386 1.00 50.28 C
|
| 556 |
+
ATOM 556 N ALA A 73 1.996 14.013 100.429 1.00 68.87 N
|
| 557 |
+
ATOM 557 CA ALA A 73 0.663 14.549 100.694 1.00 67.97 C
|
| 558 |
+
ATOM 558 C ALA A 73 0.280 14.366 102.160 1.00 68.23 C
|
| 559 |
+
ATOM 559 CB ALA A 73 -0.370 13.878 99.790 1.00 65.45 C
|
| 560 |
+
ATOM 560 O ALA A 73 -0.292 15.270 102.775 1.00 66.14 O
|
| 561 |
+
ATOM 561 N ARG A 74 0.574 13.137 102.670 1.00 68.29 N
|
| 562 |
+
ATOM 562 CA ARG A 74 0.285 12.887 104.078 1.00 67.65 C
|
| 563 |
+
ATOM 563 C ARG A 74 1.084 13.827 104.976 1.00 67.99 C
|
| 564 |
+
ATOM 564 CB ARG A 74 0.588 11.432 104.441 1.00 64.40 C
|
| 565 |
+
ATOM 565 O ARG A 74 0.556 14.356 105.955 1.00 65.66 O
|
| 566 |
+
ATOM 566 CG ARG A 74 -0.515 10.459 104.057 1.00 59.39 C
|
| 567 |
+
ATOM 567 CD ARG A 74 -0.217 9.048 104.547 1.00 58.79 C
|
| 568 |
+
ATOM 568 NE ARG A 74 -1.252 8.104 104.131 1.00 48.02 N
|
| 569 |
+
ATOM 569 NH1 ARG A 74 -0.262 6.266 105.121 1.00 36.12 N
|
| 570 |
+
ATOM 570 NH2 ARG A 74 -2.240 6.036 103.986 1.00 31.55 N
|
| 571 |
+
ATOM 571 CZ ARG A 74 -1.249 6.805 104.414 1.00 49.72 C
|
| 572 |
+
ATOM 572 N SER A 75 2.393 13.881 104.688 1.00 65.62 N
|
| 573 |
+
ATOM 573 CA SER A 75 3.208 14.793 105.482 1.00 64.44 C
|
| 574 |
+
ATOM 574 C SER A 75 2.643 16.209 105.454 1.00 65.82 C
|
| 575 |
+
ATOM 575 CB SER A 75 4.651 14.802 104.977 1.00 62.25 C
|
| 576 |
+
ATOM 576 O SER A 75 2.588 16.883 106.484 1.00 63.76 O
|
| 577 |
+
ATOM 577 OG SER A 75 4.740 15.451 103.719 1.00 58.37 O
|
| 578 |
+
ATOM 578 N GLU A 76 2.339 16.586 104.226 1.00 65.81 N
|
| 579 |
+
ATOM 579 CA GLU A 76 1.739 17.913 104.113 1.00 66.35 C
|
| 580 |
+
ATOM 580 C GLU A 76 0.460 18.013 104.938 1.00 66.66 C
|
| 581 |
+
ATOM 581 CB GLU A 76 1.448 18.247 102.647 1.00 63.32 C
|
| 582 |
+
ATOM 582 O GLU A 76 0.219 19.025 105.600 1.00 65.75 O
|
| 583 |
+
ATOM 583 CG GLU A 76 1.104 19.710 102.408 1.00 59.29 C
|
| 584 |
+
ATOM 584 CD GLU A 76 0.908 20.048 100.938 1.00 59.15 C
|
| 585 |
+
ATOM 585 OE1 GLU A 76 1.180 19.182 100.075 1.00 57.21 O
|
| 586 |
+
ATOM 586 OE2 GLU A 76 0.480 21.187 100.647 1.00 52.61 O
|
| 587 |
+
ATOM 587 N GLU A 77 -0.380 16.998 104.787 1.00 62.22 N
|
| 588 |
+
ATOM 588 CA GLU A 77 -1.612 16.997 105.571 1.00 63.77 C
|
| 589 |
+
ATOM 589 C GLU A 77 -1.313 17.048 107.068 1.00 63.38 C
|
| 590 |
+
ATOM 590 CB GLU A 77 -2.455 15.762 105.246 1.00 59.39 C
|
| 591 |
+
ATOM 591 O GLU A 77 -1.988 17.757 107.816 1.00 62.92 O
|
| 592 |
+
ATOM 592 CG GLU A 77 -3.819 15.755 105.920 1.00 55.17 C
|
| 593 |
+
ATOM 593 CD GLU A 77 -4.716 16.900 105.473 1.00 56.79 C
|
| 594 |
+
ATOM 594 OE1 GLU A 77 -4.421 17.531 104.433 1.00 56.23 O
|
| 595 |
+
ATOM 595 OE2 GLU A 77 -5.720 17.167 106.170 1.00 51.30 O
|
| 596 |
+
ATOM 596 N GLU A 78 -0.338 16.201 107.430 1.00 65.33 N
|
| 597 |
+
ATOM 597 CA GLU A 78 0.001 16.203 108.849 1.00 66.10 C
|
| 598 |
+
ATOM 598 C GLU A 78 0.477 17.581 109.301 1.00 66.32 C
|
| 599 |
+
ATOM 599 CB GLU A 78 1.075 15.152 109.146 1.00 62.54 C
|
| 600 |
+
ATOM 600 O GLU A 78 0.102 18.051 110.377 1.00 65.62 O
|
| 601 |
+
ATOM 601 CG GLU A 78 0.562 13.720 109.102 1.00 58.33 C
|
| 602 |
+
ATOM 602 CD GLU A 78 1.639 12.688 109.393 1.00 58.94 C
|
| 603 |
+
ATOM 603 OE1 GLU A 78 2.803 13.078 109.642 1.00 57.94 O
|
| 604 |
+
ATOM 604 OE2 GLU A 78 1.318 11.478 109.371 1.00 52.05 O
|
| 605 |
+
ATOM 605 N ILE A 79 1.324 18.146 108.408 1.00 67.93 N
|
| 606 |
+
ATOM 606 CA ILE A 79 1.840 19.469 108.747 1.00 68.63 C
|
| 607 |
+
ATOM 607 C ILE A 79 0.701 20.486 108.733 1.00 69.19 C
|
| 608 |
+
ATOM 608 CB ILE A 79 2.959 19.904 107.775 1.00 65.98 C
|
| 609 |
+
ATOM 609 O ILE A 79 0.637 21.366 109.594 1.00 68.40 O
|
| 610 |
+
ATOM 610 CG1 ILE A 79 4.179 18.987 107.918 1.00 58.84 C
|
| 611 |
+
ATOM 611 CG2 ILE A 79 3.343 21.367 108.014 1.00 58.42 C
|
| 612 |
+
ATOM 612 CD1 ILE A 79 5.281 19.258 106.904 1.00 58.15 C
|
| 613 |
+
ATOM 613 N ARG A 80 -0.211 20.383 107.811 1.00 72.31 N
|
| 614 |
+
ATOM 614 CA ARG A 80 -1.371 21.269 107.770 1.00 74.40 C
|
| 615 |
+
ATOM 615 C ARG A 80 -2.241 21.093 109.009 1.00 73.80 C
|
| 616 |
+
ATOM 616 CB ARG A 80 -2.198 21.011 106.508 1.00 70.70 C
|
| 617 |
+
ATOM 617 O ARG A 80 -2.739 22.071 109.569 1.00 73.46 O
|
| 618 |
+
ATOM 618 CG ARG A 80 -3.180 22.123 106.177 1.00 64.82 C
|
| 619 |
+
ATOM 619 CD ARG A 80 -3.973 21.819 104.913 1.00 63.68 C
|
| 620 |
+
ATOM 620 NE ARG A 80 -3.234 22.195 103.711 1.00 55.01 N
|
| 621 |
+
ATOM 621 NH1 ARG A 80 -5.099 22.299 102.350 1.00 40.80 N
|
| 622 |
+
ATOM 622 NH2 ARG A 80 -3.021 22.751 101.493 1.00 36.39 N
|
| 623 |
+
ATOM 623 CZ ARG A 80 -3.786 22.414 102.521 1.00 56.03 C
|
| 624 |
+
ATOM 624 N GLU A 81 -2.394 19.792 109.363 1.00 69.45 N
|
| 625 |
+
ATOM 625 CA GLU A 81 -3.150 19.542 110.585 1.00 72.36 C
|
| 626 |
+
ATOM 626 C GLU A 81 -2.483 20.196 111.791 1.00 71.50 C
|
| 627 |
+
ATOM 627 CB GLU A 81 -3.307 18.037 110.823 1.00 67.08 C
|
| 628 |
+
ATOM 628 O GLU A 81 -3.154 20.822 112.615 1.00 71.35 O
|
| 629 |
+
ATOM 629 CG GLU A 81 -4.421 17.398 110.008 1.00 60.43 C
|
| 630 |
+
ATOM 630 CD GLU A 81 -4.530 15.895 110.214 1.00 60.36 C
|
| 631 |
+
ATOM 631 OE1 GLU A 81 -3.741 15.333 111.007 1.00 59.20 O
|
| 632 |
+
ATOM 632 OE2 GLU A 81 -5.411 15.276 109.578 1.00 54.34 O
|
| 633 |
+
ATOM 633 N ALA A 82 -1.192 19.960 111.815 1.00 71.68 N
|
| 634 |
+
ATOM 634 CA ALA A 82 -0.470 20.590 112.918 1.00 72.54 C
|
| 635 |
+
ATOM 635 C ALA A 82 -0.654 22.105 112.899 1.00 73.36 C
|
| 636 |
+
ATOM 636 CB ALA A 82 1.013 20.237 112.854 1.00 70.42 C
|
| 637 |
+
ATOM 637 O ALA A 82 -0.852 22.726 113.947 1.00 73.05 O
|
| 638 |
+
ATOM 638 N PHE A 83 -0.605 22.743 111.731 1.00 75.60 N
|
| 639 |
+
ATOM 639 CA PHE A 83 -0.811 24.178 111.568 1.00 78.01 C
|
| 640 |
+
ATOM 640 C PHE A 83 -2.200 24.583 112.046 1.00 76.84 C
|
| 641 |
+
ATOM 641 CB PHE A 83 -0.619 24.586 110.104 1.00 75.33 C
|
| 642 |
+
ATOM 642 O PHE A 83 -2.362 25.620 112.692 1.00 76.17 O
|
| 643 |
+
ATOM 643 CG PHE A 83 -0.728 26.069 109.869 1.00 74.87 C
|
| 644 |
+
ATOM 644 CD1 PHE A 83 0.328 26.915 110.181 1.00 72.70 C
|
| 645 |
+
ATOM 645 CD2 PHE A 83 -1.888 26.615 109.335 1.00 75.18 C
|
| 646 |
+
ATOM 646 CE1 PHE A 83 0.231 28.288 109.964 1.00 79.23 C
|
| 647 |
+
ATOM 647 CE2 PHE A 83 -1.993 27.986 109.116 1.00 79.26 C
|
| 648 |
+
ATOM 648 CZ PHE A 83 -0.934 28.820 109.432 1.00 77.49 C
|
| 649 |
+
ATOM 649 N ARG A 84 -3.230 23.822 111.776 1.00 77.12 N
|
| 650 |
+
ATOM 650 CA ARG A 84 -4.604 24.128 112.159 1.00 79.00 C
|
| 651 |
+
ATOM 651 C ARG A 84 -4.765 24.120 113.675 1.00 77.70 C
|
| 652 |
+
ATOM 652 CB ARG A 84 -5.576 23.131 111.524 1.00 74.12 C
|
| 653 |
+
ATOM 653 O ARG A 84 -5.556 24.890 114.226 1.00 76.13 O
|
| 654 |
+
ATOM 654 CG ARG A 84 -5.926 23.447 110.079 1.00 65.95 C
|
| 655 |
+
ATOM 655 CD ARG A 84 -6.953 22.471 109.522 1.00 63.89 C
|
| 656 |
+
ATOM 656 NE ARG A 84 -7.189 22.692 108.097 1.00 55.93 N
|
| 657 |
+
ATOM 657 NH1 ARG A 84 -8.247 20.669 107.748 1.00 41.56 N
|
| 658 |
+
ATOM 658 NH2 ARG A 84 -7.960 22.133 106.008 1.00 37.23 N
|
| 659 |
+
ATOM 659 CZ ARG A 84 -7.799 21.831 107.287 1.00 56.54 C
|
| 660 |
+
ATOM 660 N VAL A 85 -4.048 23.194 114.236 1.00 74.28 N
|
| 661 |
+
ATOM 661 CA VAL A 85 -4.107 23.124 115.692 1.00 75.63 C
|
| 662 |
+
ATOM 662 C VAL A 85 -3.632 24.446 116.293 1.00 74.56 C
|
| 663 |
+
ATOM 663 CB VAL A 85 -3.258 21.954 116.241 1.00 71.92 C
|
| 664 |
+
ATOM 664 O VAL A 85 -4.163 24.899 117.310 1.00 73.41 O
|
| 665 |
+
ATOM 665 CG1 VAL A 85 -3.116 22.054 117.758 1.00 62.50 C
|
| 666 |
+
ATOM 666 CG2 VAL A 85 -3.879 20.615 115.846 1.00 61.67 C
|
| 667 |
+
ATOM 667 N PHE A 86 -2.729 25.038 115.625 1.00 78.99 N
|
| 668 |
+
ATOM 668 CA PHE A 86 -2.162 26.286 116.122 1.00 81.11 C
|
| 669 |
+
ATOM 669 C PHE A 86 -2.989 27.480 115.659 1.00 79.38 C
|
| 670 |
+
ATOM 670 CB PHE A 86 -0.711 26.441 115.657 1.00 77.79 C
|
| 671 |
+
ATOM 671 O PHE A 86 -3.203 28.426 116.418 1.00 77.26 O
|
| 672 |
+
ATOM 672 CG PHE A 86 0.252 25.517 116.352 1.00 73.43 C
|
| 673 |
+
ATOM 673 CD1 PHE A 86 0.767 25.840 117.602 1.00 69.78 C
|
| 674 |
+
ATOM 674 CD2 PHE A 86 0.643 24.324 115.757 1.00 71.32 C
|
| 675 |
+
ATOM 675 CE1 PHE A 86 1.658 24.987 118.249 1.00 72.14 C
|
| 676 |
+
ATOM 676 CE2 PHE A 86 1.533 23.467 116.397 1.00 72.11 C
|
| 677 |
+
ATOM 677 CZ PHE A 86 2.040 23.800 117.643 1.00 72.02 C
|
| 678 |
+
ATOM 678 N ASP A 87 -3.353 27.451 114.394 1.00 74.92 N
|
| 679 |
+
ATOM 679 CA ASP A 87 -4.158 28.523 113.818 1.00 77.28 C
|
| 680 |
+
ATOM 680 C ASP A 87 -5.610 28.432 114.284 1.00 74.64 C
|
| 681 |
+
ATOM 681 CB ASP A 87 -4.093 28.482 112.290 1.00 71.75 C
|
| 682 |
+
ATOM 682 O ASP A 87 -6.496 28.081 113.502 1.00 71.44 O
|
| 683 |
+
ATOM 683 CG ASP A 87 -4.856 29.618 111.632 1.00 68.77 C
|
| 684 |
+
ATOM 684 OD1 ASP A 87 -5.117 30.644 112.298 1.00 73.32 O
|
| 685 |
+
ATOM 685 OD2 ASP A 87 -5.204 29.484 110.439 1.00 80.37 O
|
| 686 |
+
ATOM 686 N LYS A 88 -6.054 28.768 115.484 1.00 77.97 N
|
| 687 |
+
ATOM 687 CA LYS A 88 -7.360 28.544 116.097 1.00 79.06 C
|
| 688 |
+
ATOM 688 C LYS A 88 -8.440 29.373 115.408 1.00 78.02 C
|
| 689 |
+
ATOM 689 CB LYS A 88 -7.317 28.877 117.589 1.00 74.24 C
|
| 690 |
+
ATOM 690 O LYS A 88 -9.597 28.954 115.331 1.00 76.04 O
|
| 691 |
+
ATOM 691 CG LYS A 88 -6.520 27.885 118.422 1.00 66.64 C
|
| 692 |
+
ATOM 692 CD LYS A 88 -7.198 26.521 118.468 1.00 64.77 C
|
| 693 |
+
ATOM 693 CE LYS A 88 -6.399 25.526 119.300 1.00 57.97 C
|
| 694 |
+
ATOM 694 NZ LYS A 88 -6.951 24.143 119.188 1.00 51.51 N
|
| 695 |
+
ATOM 695 N ASP A 89 -8.098 30.510 114.933 1.00 80.01 N
|
| 696 |
+
ATOM 696 CA ASP A 89 -9.130 31.350 114.332 1.00 79.75 C
|
| 697 |
+
ATOM 697 C ASP A 89 -9.215 31.123 112.825 1.00 77.08 C
|
| 698 |
+
ATOM 698 CB ASP A 89 -8.858 32.826 114.628 1.00 77.59 C
|
| 699 |
+
ATOM 699 O ASP A 89 -10.044 31.733 112.146 1.00 74.31 O
|
| 700 |
+
ATOM 700 CG ASP A 89 -7.540 33.313 114.054 1.00 78.25 C
|
| 701 |
+
ATOM 701 OD1 ASP A 89 -6.828 32.519 113.400 1.00 80.18 O
|
| 702 |
+
ATOM 702 OD2 ASP A 89 -7.206 34.500 114.260 1.00 80.94 O
|
| 703 |
+
ATOM 703 N GLY A 90 -8.446 30.362 112.128 1.00 77.89 N
|
| 704 |
+
ATOM 704 CA GLY A 90 -8.531 29.969 110.731 1.00 79.16 C
|
| 705 |
+
ATOM 705 C GLY A 90 -8.134 31.076 109.774 1.00 77.29 C
|
| 706 |
+
ATOM 706 O GLY A 90 -8.581 31.101 108.625 1.00 74.99 O
|
| 707 |
+
ATOM 707 N ASN A 91 -7.457 32.115 110.216 1.00 84.52 N
|
| 708 |
+
ATOM 708 CA ASN A 91 -7.149 33.237 109.335 1.00 84.12 C
|
| 709 |
+
ATOM 709 C ASN A 91 -5.890 32.976 108.514 1.00 80.04 C
|
| 710 |
+
ATOM 710 CB ASN A 91 -6.999 34.528 110.142 1.00 81.42 C
|
| 711 |
+
ATOM 711 O ASN A 91 -5.480 33.817 107.713 1.00 75.38 O
|
| 712 |
+
ATOM 712 CG ASN A 91 -5.803 34.499 111.073 1.00 79.76 C
|
| 713 |
+
ATOM 713 ND2 ASN A 91 -5.546 35.617 111.743 1.00 80.59 N
|
| 714 |
+
ATOM 714 OD1 ASN A 91 -5.116 33.481 111.189 1.00 78.00 O
|
| 715 |
+
ATOM 715 N GLY A 92 -5.278 31.749 108.646 1.00 82.46 N
|
| 716 |
+
ATOM 716 CA GLY A 92 -4.121 31.391 107.843 1.00 84.47 C
|
| 717 |
+
ATOM 717 C GLY A 92 -2.805 31.814 108.468 1.00 83.08 C
|
| 718 |
+
ATOM 718 O GLY A 92 -1.761 31.775 107.814 1.00 80.35 O
|
| 719 |
+
ATOM 719 N TYR A 93 -2.804 32.350 109.774 1.00 85.46 N
|
| 720 |
+
ATOM 720 CA TYR A 93 -1.611 32.761 110.507 1.00 87.25 C
|
| 721 |
+
ATOM 721 C TYR A 93 -1.628 32.212 111.928 1.00 85.27 C
|
| 722 |
+
ATOM 722 CB TYR A 93 -1.499 34.288 110.538 1.00 84.18 C
|
| 723 |
+
ATOM 723 O TYR A 93 -2.698 31.992 112.502 1.00 82.82 O
|
| 724 |
+
ATOM 724 CG TYR A 93 -1.335 34.913 109.173 1.00 78.60 C
|
| 725 |
+
ATOM 725 CD1 TYR A 93 -0.069 35.157 108.645 1.00 73.05 C
|
| 726 |
+
ATOM 726 CD2 TYR A 93 -2.445 35.261 108.410 1.00 74.94 C
|
| 727 |
+
ATOM 727 CE1 TYR A 93 0.087 35.734 107.389 1.00 77.48 C
|
| 728 |
+
ATOM 728 CE2 TYR A 93 -2.301 35.838 107.153 1.00 75.91 C
|
| 729 |
+
ATOM 729 OH TYR A 93 -0.883 36.642 105.407 1.00 68.80 O
|
| 730 |
+
ATOM 730 CZ TYR A 93 -1.033 36.070 106.651 1.00 77.99 C
|
| 731 |
+
ATOM 731 N ILE A 94 -0.466 31.922 112.418 1.00 79.87 N
|
| 732 |
+
ATOM 732 CA ILE A 94 -0.300 31.623 113.836 1.00 81.36 C
|
| 733 |
+
ATOM 733 C ILE A 94 0.212 32.862 114.568 1.00 80.00 C
|
| 734 |
+
ATOM 734 CB ILE A 94 0.662 30.435 114.055 1.00 77.99 C
|
| 735 |
+
ATOM 735 O ILE A 94 1.297 33.366 114.265 1.00 78.31 O
|
| 736 |
+
ATOM 736 CG1 ILE A 94 0.146 29.189 113.325 1.00 74.36 C
|
| 737 |
+
ATOM 737 CG2 ILE A 94 0.846 30.158 115.550 1.00 72.74 C
|
| 738 |
+
ATOM 738 CD1 ILE A 94 1.172 28.069 113.212 1.00 71.52 C
|
| 739 |
+
ATOM 739 N SER A 95 -0.607 33.369 115.464 1.00 85.78 N
|
| 740 |
+
ATOM 740 CA SER A 95 -0.202 34.514 116.272 1.00 85.78 C
|
| 741 |
+
ATOM 741 C SER A 95 0.476 34.069 117.563 1.00 85.03 C
|
| 742 |
+
ATOM 742 CB SER A 95 -1.409 35.395 116.598 1.00 84.17 C
|
| 743 |
+
ATOM 743 O SER A 95 0.420 32.892 117.926 1.00 83.19 O
|
| 744 |
+
ATOM 744 OG SER A 95 -2.274 34.742 117.512 1.00 81.28 O
|
| 745 |
+
ATOM 745 N ALA A 96 1.138 35.010 118.231 1.00 84.10 N
|
| 746 |
+
ATOM 746 CA ALA A 96 1.744 34.737 119.531 1.00 84.00 C
|
| 747 |
+
ATOM 747 C ALA A 96 0.707 34.209 120.519 1.00 84.10 C
|
| 748 |
+
ATOM 748 CB ALA A 96 2.407 35.996 120.085 1.00 81.80 C
|
| 749 |
+
ATOM 749 O ALA A 96 0.995 33.304 121.305 1.00 82.50 O
|
| 750 |
+
ATOM 750 N ALA A 97 -0.457 34.785 120.462 1.00 83.95 N
|
| 751 |
+
ATOM 751 CA ALA A 97 -1.538 34.377 121.356 1.00 84.55 C
|
| 752 |
+
ATOM 752 C ALA A 97 -1.948 32.931 121.097 1.00 84.70 C
|
| 753 |
+
ATOM 753 CB ALA A 97 -2.740 35.305 121.194 1.00 82.33 C
|
| 754 |
+
ATOM 754 O ALA A 97 -2.191 32.170 122.038 1.00 83.55 O
|
| 755 |
+
ATOM 755 N GLU A 98 -2.114 32.557 119.859 1.00 80.56 N
|
| 756 |
+
ATOM 756 CA GLU A 98 -2.488 31.196 119.488 1.00 80.50 C
|
| 757 |
+
ATOM 757 C GLU A 98 -1.401 30.199 119.877 1.00 78.53 C
|
| 758 |
+
ATOM 758 CB GLU A 98 -2.771 31.107 117.986 1.00 79.42 C
|
| 759 |
+
ATOM 759 O GLU A 98 -1.700 29.101 120.353 1.00 76.86 O
|
| 760 |
+
ATOM 760 CG GLU A 98 -4.054 31.804 117.558 1.00 79.57 C
|
| 761 |
+
ATOM 761 CD GLU A 98 -4.258 31.816 116.052 1.00 79.36 C
|
| 762 |
+
ATOM 762 OE1 GLU A 98 -3.274 32.036 115.309 1.00 80.55 O
|
| 763 |
+
ATOM 763 OE2 GLU A 98 -5.409 31.605 115.610 1.00 83.04 O
|
| 764 |
+
ATOM 764 N LEU A 99 -0.173 30.521 119.607 1.00 80.79 N
|
| 765 |
+
ATOM 765 CA LEU A 99 0.954 29.683 120.001 1.00 80.69 C
|
| 766 |
+
ATOM 766 C LEU A 99 0.972 29.470 121.511 1.00 79.23 C
|
| 767 |
+
ATOM 767 CB LEU A 99 2.274 30.312 119.548 1.00 78.74 C
|
| 768 |
+
ATOM 768 O LEU A 99 1.150 28.344 121.982 1.00 77.27 O
|
| 769 |
+
ATOM 769 CG LEU A 99 3.549 29.547 119.908 1.00 75.06 C
|
| 770 |
+
ATOM 770 CD1 LEU A 99 3.524 28.154 119.289 1.00 71.21 C
|
| 771 |
+
ATOM 771 CD2 LEU A 99 4.783 30.319 119.451 1.00 71.74 C
|
| 772 |
+
ATOM 772 N ARG A 100 0.822 30.443 122.269 1.00 79.49 N
|
| 773 |
+
ATOM 773 CA ARG A 100 0.786 30.354 123.726 1.00 79.14 C
|
| 774 |
+
ATOM 774 C ARG A 100 -0.335 29.428 124.188 1.00 78.32 C
|
| 775 |
+
ATOM 775 CB ARG A 100 0.609 31.742 124.346 1.00 76.62 C
|
| 776 |
+
ATOM 776 O ARG A 100 -0.134 28.597 125.076 1.00 76.32 O
|
| 777 |
+
ATOM 777 CG ARG A 100 0.766 31.765 125.858 1.00 70.63 C
|
| 778 |
+
ATOM 778 CD ARG A 100 0.573 33.165 126.423 1.00 68.47 C
|
| 779 |
+
ATOM 779 NE ARG A 100 1.637 34.070 125.998 1.00 61.83 N
|
| 780 |
+
ATOM 780 NH1 ARG A 100 1.806 35.159 128.028 1.00 51.99 N
|
| 781 |
+
ATOM 781 NH2 ARG A 100 3.159 35.766 126.281 1.00 47.41 N
|
| 782 |
+
ATOM 782 CZ ARG A 100 2.199 34.996 126.770 1.00 62.84 C
|
| 783 |
+
ATOM 783 N HIS A 101 -1.462 29.667 123.550 1.00 76.55 N
|
| 784 |
+
ATOM 784 CA HIS A 101 -2.615 28.844 123.901 1.00 77.35 C
|
| 785 |
+
ATOM 785 C HIS A 101 -2.321 27.363 123.692 1.00 75.52 C
|
| 786 |
+
ATOM 786 CB HIS A 101 -3.838 29.258 123.078 1.00 73.83 C
|
| 787 |
+
ATOM 787 O HIS A 101 -2.596 26.541 124.569 1.00 73.43 O
|
| 788 |
+
ATOM 788 CG HIS A 101 -5.076 28.493 123.418 1.00 67.89 C
|
| 789 |
+
ATOM 789 CD2 HIS A 101 -5.751 27.541 122.731 1.00 64.41 C
|
| 790 |
+
ATOM 790 ND1 HIS A 101 -5.766 28.679 124.597 1.00 63.92 N
|
| 791 |
+
ATOM 791 CE1 HIS A 101 -6.812 27.872 124.620 1.00 61.81 C
|
| 792 |
+
ATOM 792 NE2 HIS A 101 -6.827 27.170 123.500 1.00 60.11 N
|
| 793 |
+
ATOM 793 N VAL A 102 -1.773 27.032 122.612 1.00 74.43 N
|
| 794 |
+
ATOM 794 CA VAL A 102 -1.511 25.638 122.268 1.00 74.95 C
|
| 795 |
+
ATOM 795 C VAL A 102 -0.434 25.071 123.190 1.00 72.72 C
|
| 796 |
+
ATOM 796 CB VAL A 102 -1.082 25.489 120.791 1.00 72.22 C
|
| 797 |
+
ATOM 797 O VAL A 102 -0.562 23.951 123.689 1.00 70.55 O
|
| 798 |
+
ATOM 798 CG1 VAL A 102 -0.573 24.075 120.517 1.00 66.48 C
|
| 799 |
+
ATOM 799 CG2 VAL A 102 -2.245 25.831 119.861 1.00 66.30 C
|
| 800 |
+
ATOM 800 N MET A 103 0.600 25.878 123.419 1.00 73.04 N
|
| 801 |
+
ATOM 801 CA MET A 103 1.712 25.421 124.246 1.00 74.50 C
|
| 802 |
+
ATOM 802 C MET A 103 1.270 25.225 125.692 1.00 72.87 C
|
| 803 |
+
ATOM 803 CB MET A 103 2.874 26.414 124.184 1.00 70.33 C
|
| 804 |
+
ATOM 804 O MET A 103 1.687 24.269 126.350 1.00 70.98 O
|
| 805 |
+
ATOM 805 CG MET A 103 3.524 26.512 122.814 1.00 65.13 C
|
| 806 |
+
ATOM 806 SD MET A 103 4.232 24.913 122.256 1.00 65.80 S
|
| 807 |
+
ATOM 807 CE MET A 103 5.632 24.766 123.401 1.00 56.30 C
|
| 808 |
+
ATOM 808 N THR A 104 0.456 26.098 126.221 1.00 74.87 N
|
| 809 |
+
ATOM 809 CA THR A 104 -0.095 25.994 127.568 1.00 74.73 C
|
| 810 |
+
ATOM 810 C THR A 104 -0.956 24.741 127.704 1.00 73.98 C
|
| 811 |
+
ATOM 811 CB THR A 104 -0.932 27.237 127.927 1.00 72.15 C
|
| 812 |
+
ATOM 812 O THR A 104 -0.881 24.037 128.712 1.00 72.86 O
|
| 813 |
+
ATOM 813 CG2 THR A 104 -1.507 27.124 129.334 1.00 65.54 C
|
| 814 |
+
ATOM 814 OG1 THR A 104 -0.101 28.401 127.854 1.00 67.31 O
|
| 815 |
+
ATOM 815 N ASN A 105 -1.743 24.531 126.719 1.00 67.96 N
|
| 816 |
+
ATOM 816 CA ASN A 105 -2.595 23.347 126.714 1.00 70.06 C
|
| 817 |
+
ATOM 817 C ASN A 105 -1.772 22.062 126.692 1.00 65.58 C
|
| 818 |
+
ATOM 818 CB ASN A 105 -3.556 23.383 125.523 1.00 64.52 C
|
| 819 |
+
ATOM 819 O ASN A 105 -2.221 21.024 127.178 1.00 63.07 O
|
| 820 |
+
ATOM 820 CG ASN A 105 -4.682 24.380 125.710 1.00 58.81 C
|
| 821 |
+
ATOM 821 ND2 ASN A 105 -5.336 24.749 124.615 1.00 56.33 N
|
| 822 |
+
ATOM 822 OD1 ASN A 105 -4.962 24.816 126.830 1.00 57.49 O
|
| 823 |
+
ATOM 823 N LEU A 106 -0.563 22.091 126.061 1.00 54.75 N
|
| 824 |
+
ATOM 824 CA LEU A 106 0.340 20.945 126.037 1.00 57.98 C
|
| 825 |
+
ATOM 825 C LEU A 106 1.132 20.849 127.338 1.00 53.18 C
|
| 826 |
+
ATOM 826 CB LEU A 106 1.300 21.044 124.849 1.00 52.96 C
|
| 827 |
+
ATOM 827 O LEU A 106 1.984 19.971 127.487 1.00 53.13 O
|
| 828 |
+
ATOM 828 CG LEU A 106 0.683 20.854 123.461 1.00 50.05 C
|
| 829 |
+
ATOM 829 CD1 LEU A 106 1.703 21.188 122.378 1.00 47.12 C
|
| 830 |
+
ATOM 830 CD2 LEU A 106 0.166 19.430 123.296 1.00 51.22 C
|
| 831 |
+
ATOM 831 N GLY A 107 0.943 21.643 128.282 1.00 58.44 N
|
| 832 |
+
ATOM 832 CA GLY A 107 1.614 21.597 129.571 1.00 58.98 C
|
| 833 |
+
ATOM 833 C GLY A 107 2.928 22.354 129.587 1.00 57.53 C
|
| 834 |
+
ATOM 834 O GLY A 107 3.691 22.263 130.551 1.00 54.46 O
|
| 835 |
+
ATOM 835 N GLU A 108 3.198 22.968 128.404 1.00 60.99 N
|
| 836 |
+
ATOM 836 CA GLU A 108 4.429 23.749 128.346 1.00 62.71 C
|
| 837 |
+
ATOM 837 C GLU A 108 4.188 25.192 128.781 1.00 59.77 C
|
| 838 |
+
ATOM 838 CB GLU A 108 5.021 23.717 126.934 1.00 54.81 C
|
| 839 |
+
ATOM 839 O GLU A 108 3.286 25.858 128.267 1.00 56.45 O
|
| 840 |
+
ATOM 840 CG GLU A 108 5.437 22.328 126.474 1.00 50.30 C
|
| 841 |
+
ATOM 841 CD GLU A 108 6.689 21.816 127.167 1.00 53.42 C
|
| 842 |
+
ATOM 842 OE1 GLU A 108 7.396 22.620 127.816 1.00 57.73 O
|
| 843 |
+
ATOM 843 OE2 GLU A 108 6.965 20.600 127.061 1.00 51.94 O
|
| 844 |
+
ATOM 844 N LYS A 109 4.737 25.620 129.839 1.00 65.98 N
|
| 845 |
+
ATOM 845 CA LYS A 109 4.675 27.016 130.258 1.00 66.07 C
|
| 846 |
+
ATOM 846 C LYS A 109 5.769 27.841 129.587 1.00 64.39 C
|
| 847 |
+
ATOM 847 CB LYS A 109 4.793 27.127 131.779 1.00 58.91 C
|
| 848 |
+
ATOM 848 O LYS A 109 6.958 27.612 129.822 1.00 59.66 O
|
| 849 |
+
ATOM 849 CG LYS A 109 3.590 26.584 132.535 1.00 53.87 C
|
| 850 |
+
ATOM 850 CD LYS A 109 3.712 26.832 134.033 1.00 54.53 C
|
| 851 |
+
ATOM 851 CE LYS A 109 2.546 26.220 134.799 1.00 46.92 C
|
| 852 |
+
ATOM 852 NZ LYS A 109 2.680 26.429 136.271 1.00 42.01 N
|
| 853 |
+
ATOM 853 N LEU A 110 5.502 28.395 128.525 1.00 69.70 N
|
| 854 |
+
ATOM 854 CA LEU A 110 6.445 29.294 127.869 1.00 70.46 C
|
| 855 |
+
ATOM 855 C LEU A 110 6.238 30.732 128.333 1.00 70.00 C
|
| 856 |
+
ATOM 856 CB LEU A 110 6.296 29.209 126.347 1.00 66.91 C
|
| 857 |
+
ATOM 857 O LEU A 110 5.101 31.167 128.534 1.00 68.49 O
|
| 858 |
+
ATOM 858 CG LEU A 110 6.668 27.873 125.703 1.00 63.97 C
|
| 859 |
+
ATOM 859 CD1 LEU A 110 6.253 27.858 124.236 1.00 61.29 C
|
| 860 |
+
ATOM 860 CD2 LEU A 110 8.163 27.609 125.845 1.00 62.13 C
|
| 861 |
+
ATOM 861 N THR A 111 7.255 31.448 128.648 1.00 75.72 N
|
| 862 |
+
ATOM 862 CA THR A 111 7.156 32.878 128.916 1.00 76.47 C
|
| 863 |
+
ATOM 863 C THR A 111 6.812 33.646 127.644 1.00 76.85 C
|
| 864 |
+
ATOM 864 CB THR A 111 8.468 33.426 129.511 1.00 73.28 C
|
| 865 |
+
ATOM 865 O THR A 111 7.012 33.143 126.536 1.00 74.90 O
|
| 866 |
+
ATOM 866 CG2 THR A 111 8.904 32.614 130.724 1.00 67.35 C
|
| 867 |
+
ATOM 867 OG1 THR A 111 9.497 33.368 128.516 1.00 71.95 O
|
| 868 |
+
ATOM 868 N ASP A 112 6.140 34.887 127.806 1.00 80.02 N
|
| 869 |
+
ATOM 869 CA ASP A 112 5.843 35.733 126.655 1.00 80.31 C
|
| 870 |
+
ATOM 870 C ASP A 112 7.091 35.960 125.805 1.00 80.96 C
|
| 871 |
+
ATOM 871 CB ASP A 112 5.265 37.075 127.109 1.00 78.42 C
|
| 872 |
+
ATOM 872 O ASP A 112 7.010 36.013 124.575 1.00 80.03 O
|
| 873 |
+
ATOM 873 CG ASP A 112 3.846 36.961 127.638 1.00 73.73 C
|
| 874 |
+
ATOM 874 OD1 ASP A 112 3.153 35.971 127.317 1.00 71.92 O
|
| 875 |
+
ATOM 875 OD2 ASP A 112 3.416 37.871 128.379 1.00 73.05 O
|
| 876 |
+
ATOM 876 N GLU A 113 8.285 36.008 126.485 1.00 80.73 N
|
| 877 |
+
ATOM 877 CA GLU A 113 9.545 36.221 125.778 1.00 81.23 C
|
| 878 |
+
ATOM 878 C GLU A 113 9.908 35.011 124.922 1.00 81.39 C
|
| 879 |
+
ATOM 879 CB GLU A 113 10.673 36.523 126.767 1.00 78.00 C
|
| 880 |
+
ATOM 880 O GLU A 113 10.363 35.163 123.785 1.00 79.56 O
|
| 881 |
+
ATOM 881 CG GLU A 113 10.669 37.953 127.289 1.00 70.65 C
|
| 882 |
+
ATOM 882 CD GLU A 113 9.806 38.136 128.528 1.00 67.34 C
|
| 883 |
+
ATOM 883 OE1 GLU A 113 9.329 37.125 129.090 1.00 66.03 O
|
| 884 |
+
ATOM 884 OE2 GLU A 113 9.607 39.301 128.939 1.00 62.50 O
|
| 885 |
+
ATOM 885 N GLU A 114 9.707 33.854 125.505 1.00 77.96 N
|
| 886 |
+
ATOM 886 CA GLU A 114 10.000 32.630 124.763 1.00 78.51 C
|
| 887 |
+
ATOM 887 C GLU A 114 9.085 32.487 123.552 1.00 78.01 C
|
| 888 |
+
ATOM 888 CB GLU A 114 9.865 31.406 125.673 1.00 76.42 C
|
| 889 |
+
ATOM 889 O GLU A 114 9.530 32.083 122.475 1.00 76.68 O
|
| 890 |
+
ATOM 890 CG GLU A 114 10.999 31.257 126.677 1.00 73.30 C
|
| 891 |
+
ATOM 891 CD GLU A 114 10.768 30.140 127.681 1.00 71.77 C
|
| 892 |
+
ATOM 892 OE1 GLU A 114 9.603 29.914 128.081 1.00 73.22 O
|
| 893 |
+
ATOM 893 OE2 GLU A 114 11.761 29.485 128.074 1.00 72.18 O
|
| 894 |
+
ATOM 894 N VAL A 115 7.772 32.852 123.738 1.00 80.53 N
|
| 895 |
+
ATOM 895 CA VAL A 115 6.809 32.796 122.643 1.00 80.86 C
|
| 896 |
+
ATOM 896 C VAL A 115 7.204 33.795 121.557 1.00 81.02 C
|
| 897 |
+
ATOM 897 CB VAL A 115 5.373 33.084 123.134 1.00 79.43 C
|
| 898 |
+
ATOM 898 O VAL A 115 7.226 33.455 120.372 1.00 80.11 O
|
| 899 |
+
ATOM 899 CG1 VAL A 115 4.419 33.241 121.952 1.00 75.24 C
|
| 900 |
+
ATOM 900 CG2 VAL A 115 4.896 31.973 124.067 1.00 75.61 C
|
| 901 |
+
ATOM 901 N ASP A 116 7.548 35.006 121.942 1.00 82.37 N
|
| 902 |
+
ATOM 902 CA ASP A 116 7.946 36.049 121.002 1.00 82.28 C
|
| 903 |
+
ATOM 903 C ASP A 116 9.199 35.644 120.229 1.00 82.04 C
|
| 904 |
+
ATOM 904 CB ASP A 116 8.185 37.371 121.736 1.00 80.48 C
|
| 905 |
+
ATOM 905 O ASP A 116 9.303 35.897 119.027 1.00 80.39 O
|
| 906 |
+
ATOM 906 CG ASP A 116 6.899 38.036 122.193 1.00 75.98 C
|
| 907 |
+
ATOM 907 OD1 ASP A 116 5.810 37.656 121.710 1.00 73.73 O
|
| 908 |
+
ATOM 908 OD2 ASP A 116 6.975 38.951 123.041 1.00 74.77 O
|
| 909 |
+
ATOM 909 N GLU A 117 10.101 35.015 120.980 1.00 80.82 N
|
| 910 |
+
ATOM 910 CA GLU A 117 11.330 34.557 120.340 1.00 80.78 C
|
| 911 |
+
ATOM 911 C GLU A 117 11.043 33.466 119.312 1.00 79.78 C
|
| 912 |
+
ATOM 912 CB GLU A 117 12.324 34.046 121.386 1.00 77.52 C
|
| 913 |
+
ATOM 913 O GLU A 117 11.624 33.462 118.226 1.00 77.22 O
|
| 914 |
+
ATOM 914 CG GLU A 117 13.679 33.661 120.812 1.00 70.13 C
|
| 915 |
+
ATOM 915 CD GLU A 117 14.729 33.395 121.878 1.00 67.29 C
|
| 916 |
+
ATOM 916 OE1 GLU A 117 14.385 33.392 123.082 1.00 66.50 O
|
| 917 |
+
ATOM 917 OE2 GLU A 117 15.907 33.190 121.507 1.00 63.62 O
|
| 918 |
+
ATOM 918 N MET A 118 10.189 32.577 119.680 1.00 78.58 N
|
| 919 |
+
ATOM 919 CA MET A 118 9.824 31.514 118.747 1.00 79.05 C
|
| 920 |
+
ATOM 920 C MET A 118 9.178 32.089 117.491 1.00 78.67 C
|
| 921 |
+
ATOM 921 CB MET A 118 8.874 30.516 119.413 1.00 76.52 C
|
| 922 |
+
ATOM 922 O MET A 118 9.492 31.667 116.377 1.00 77.14 O
|
| 923 |
+
ATOM 923 CG MET A 118 9.549 29.620 120.439 1.00 70.57 C
|
| 924 |
+
ATOM 924 SD MET A 118 8.395 28.392 121.166 1.00 69.20 S
|
| 925 |
+
ATOM 925 CE MET A 118 8.216 27.252 119.766 1.00 62.01 C
|
| 926 |
+
ATOM 926 N ILE A 119 8.295 33.022 117.671 1.00 83.13 N
|
| 927 |
+
ATOM 927 CA ILE A 119 7.625 33.680 116.555 1.00 83.27 C
|
| 928 |
+
ATOM 928 C ILE A 119 8.653 34.408 115.692 1.00 82.56 C
|
| 929 |
+
ATOM 929 CB ILE A 119 6.544 34.668 117.049 1.00 81.55 C
|
| 930 |
+
ATOM 930 O ILE A 119 8.617 34.316 114.462 1.00 80.95 O
|
| 931 |
+
ATOM 931 CG1 ILE A 119 5.383 33.908 117.701 1.00 76.10 C
|
| 932 |
+
ATOM 932 CG2 ILE A 119 6.044 35.543 115.894 1.00 75.46 C
|
| 933 |
+
ATOM 933 CD1 ILE A 119 4.523 33.127 116.717 1.00 73.06 C
|
| 934 |
+
ATOM 934 N ARG A 120 9.588 35.165 116.318 1.00 84.05 N
|
| 935 |
+
ATOM 935 CA ARG A 120 10.612 35.908 115.591 1.00 83.36 C
|
| 936 |
+
ATOM 936 C ARG A 120 11.476 34.973 114.752 1.00 82.06 C
|
| 937 |
+
ATOM 937 CB ARG A 120 11.490 36.703 116.561 1.00 80.81 C
|
| 938 |
+
ATOM 938 O ARG A 120 11.826 35.297 113.614 1.00 78.93 O
|
| 939 |
+
ATOM 939 CG ARG A 120 12.333 37.777 115.890 1.00 73.57 C
|
| 940 |
+
ATOM 940 CD ARG A 120 13.288 38.439 116.874 1.00 70.45 C
|
| 941 |
+
ATOM 941 NE ARG A 120 12.585 38.949 118.048 1.00 63.78 N
|
| 942 |
+
ATOM 942 NH1 ARG A 120 14.065 38.054 119.579 1.00 53.36 N
|
| 943 |
+
ATOM 943 NH2 ARG A 120 12.255 39.263 120.299 1.00 49.08 N
|
| 944 |
+
ATOM 944 CZ ARG A 120 12.970 38.754 119.306 1.00 64.96 C
|
| 945 |
+
ATOM 945 N GLU A 121 11.753 33.802 115.335 1.00 80.26 N
|
| 946 |
+
ATOM 946 CA GLU A 121 12.593 32.841 114.626 1.00 79.49 C
|
| 947 |
+
ATOM 947 C GLU A 121 11.861 32.252 113.423 1.00 78.73 C
|
| 948 |
+
ATOM 948 CB GLU A 121 13.042 31.721 115.569 1.00 76.39 C
|
| 949 |
+
ATOM 949 O GLU A 121 12.475 31.975 112.391 1.00 76.30 O
|
| 950 |
+
ATOM 950 CG GLU A 121 14.097 32.153 116.577 1.00 69.18 C
|
| 951 |
+
ATOM 951 CD GLU A 121 14.534 31.031 117.505 1.00 67.00 C
|
| 952 |
+
ATOM 952 OE1 GLU A 121 14.020 29.897 117.371 1.00 65.16 O
|
| 953 |
+
ATOM 953 OE2 GLU A 121 15.398 31.288 118.374 1.00 62.97 O
|
| 954 |
+
ATOM 954 N ALA A 122 10.543 32.109 113.588 1.00 80.69 N
|
| 955 |
+
ATOM 955 CA ALA A 122 9.765 31.459 112.537 1.00 80.85 C
|
| 956 |
+
ATOM 956 C ALA A 122 9.256 32.480 111.522 1.00 80.83 C
|
| 957 |
+
ATOM 957 CB ALA A 122 8.595 30.687 113.142 1.00 79.05 C
|
| 958 |
+
ATOM 958 O ALA A 122 8.898 32.121 110.398 1.00 78.83 O
|
| 959 |
+
ATOM 959 N ASP A 123 9.113 33.720 111.949 1.00 80.02 N
|
| 960 |
+
ATOM 960 CA ASP A 123 8.561 34.812 111.152 1.00 81.55 C
|
| 961 |
+
ATOM 961 C ASP A 123 9.584 35.330 110.144 1.00 79.40 C
|
| 962 |
+
ATOM 962 CB ASP A 123 8.092 35.953 112.058 1.00 77.47 C
|
| 963 |
+
ATOM 963 O ASP A 123 10.180 36.389 110.345 1.00 75.51 O
|
| 964 |
+
ATOM 964 CG ASP A 123 7.423 37.081 111.293 1.00 74.06 C
|
| 965 |
+
ATOM 965 OD1 ASP A 123 6.931 36.847 110.168 1.00 75.75 O
|
| 966 |
+
ATOM 966 OD2 ASP A 123 7.393 38.216 111.818 1.00 81.49 O
|
| 967 |
+
ATOM 967 N ILE A 124 9.801 34.711 109.055 1.00 80.01 N
|
| 968 |
+
ATOM 968 CA ILE A 124 10.819 35.039 108.063 1.00 81.02 C
|
| 969 |
+
ATOM 969 C ILE A 124 10.512 36.398 107.437 1.00 79.88 C
|
| 970 |
+
ATOM 970 CB ILE A 124 10.910 33.953 106.968 1.00 76.45 C
|
| 971 |
+
ATOM 971 O ILE A 124 11.422 37.187 107.176 1.00 77.38 O
|
| 972 |
+
ATOM 972 CG1 ILE A 124 11.356 32.618 107.576 1.00 67.87 C
|
| 973 |
+
ATOM 973 CG2 ILE A 124 11.863 34.390 105.852 1.00 66.05 C
|
| 974 |
+
ATOM 974 CD1 ILE A 124 11.288 31.444 106.609 1.00 64.94 C
|
| 975 |
+
ATOM 975 N ASP A 125 9.252 36.778 107.183 1.00 80.60 N
|
| 976 |
+
ATOM 976 CA ASP A 125 8.935 38.044 106.529 1.00 81.13 C
|
| 977 |
+
ATOM 977 C ASP A 125 8.769 39.165 107.553 1.00 80.57 C
|
| 978 |
+
ATOM 978 CB ASP A 125 7.666 37.909 105.684 1.00 78.38 C
|
| 979 |
+
ATOM 979 O ASP A 125 8.494 40.310 107.188 1.00 79.03 O
|
| 980 |
+
ATOM 980 CG ASP A 125 6.427 37.635 106.518 1.00 77.04 C
|
| 981 |
+
ATOM 981 OD1 ASP A 125 6.537 37.526 107.759 1.00 78.14 O
|
| 982 |
+
ATOM 982 OD2 ASP A 125 5.330 37.525 105.928 1.00 80.76 O
|
| 983 |
+
ATOM 983 N GLY A 126 8.794 38.918 108.903 1.00 82.34 N
|
| 984 |
+
ATOM 984 CA GLY A 126 8.812 39.945 109.932 1.00 83.31 C
|
| 985 |
+
ATOM 985 C GLY A 126 7.446 40.545 110.202 1.00 82.14 C
|
| 986 |
+
ATOM 986 O GLY A 126 7.341 41.688 110.654 1.00 79.37 O
|
| 987 |
+
ATOM 987 N ASP A 127 6.330 39.958 109.859 1.00 85.16 N
|
| 988 |
+
ATOM 988 CA ASP A 127 5.017 40.569 110.045 1.00 84.47 C
|
| 989 |
+
ATOM 989 C ASP A 127 4.445 40.236 111.420 1.00 81.86 C
|
| 990 |
+
ATOM 990 CB ASP A 127 4.053 40.112 108.948 1.00 82.24 C
|
| 991 |
+
ATOM 991 O ASP A 127 3.340 40.665 111.759 1.00 78.20 O
|
| 992 |
+
ATOM 992 CG ASP A 127 3.768 38.621 108.993 1.00 82.21 C
|
| 993 |
+
ATOM 993 OD1 ASP A 127 4.458 37.890 109.737 1.00 82.17 O
|
| 994 |
+
ATOM 994 OD2 ASP A 127 2.849 38.171 108.276 1.00 82.73 O
|
| 995 |
+
ATOM 995 N GLY A 128 5.285 39.525 112.297 1.00 83.90 N
|
| 996 |
+
ATOM 996 CA GLY A 128 4.908 39.273 113.680 1.00 84.67 C
|
| 997 |
+
ATOM 997 C GLY A 128 4.053 38.032 113.848 1.00 82.69 C
|
| 998 |
+
ATOM 998 O GLY A 128 3.551 37.762 114.941 1.00 78.68 O
|
| 999 |
+
ATOM 999 N GLN A 129 3.750 37.347 112.801 1.00 85.75 N
|
| 1000 |
+
ATOM 1000 CA GLN A 129 2.968 36.115 112.795 1.00 86.68 C
|
| 1001 |
+
ATOM 1001 C GLN A 129 3.620 35.052 111.917 1.00 85.68 C
|
| 1002 |
+
ATOM 1002 CB GLN A 129 1.541 36.388 112.317 1.00 83.61 C
|
| 1003 |
+
ATOM 1003 O GLN A 129 4.558 35.346 111.172 1.00 83.78 O
|
| 1004 |
+
ATOM 1004 CG GLN A 129 1.379 37.713 111.585 1.00 76.26 C
|
| 1005 |
+
ATOM 1005 CD GLN A 129 -0.067 38.028 111.251 1.00 73.86 C
|
| 1006 |
+
ATOM 1006 NE2 GLN A 129 -0.273 38.996 110.365 1.00 70.68 N
|
| 1007 |
+
ATOM 1007 OE1 GLN A 129 -0.990 37.405 111.784 1.00 74.40 O
|
| 1008 |
+
ATOM 1008 N VAL A 130 3.202 33.827 112.065 1.00 84.21 N
|
| 1009 |
+
ATOM 1009 CA VAL A 130 3.749 32.713 111.298 1.00 84.60 C
|
| 1010 |
+
ATOM 1010 C VAL A 130 2.702 32.202 110.310 1.00 83.54 C
|
| 1011 |
+
ATOM 1011 CB VAL A 130 4.220 31.566 112.218 1.00 81.90 C
|
| 1012 |
+
ATOM 1012 O VAL A 130 1.616 31.778 110.713 1.00 80.77 O
|
| 1013 |
+
ATOM 1013 CG1 VAL A 130 4.781 30.408 111.395 1.00 75.42 C
|
| 1014 |
+
ATOM 1014 CG2 VAL A 130 5.262 32.074 113.212 1.00 73.96 C
|
| 1015 |
+
ATOM 1015 N ASN A 131 3.022 32.384 109.007 1.00 85.72 N
|
| 1016 |
+
ATOM 1016 CA ASN A 131 2.106 31.826 108.017 1.00 85.75 C
|
| 1017 |
+
ATOM 1017 C ASN A 131 2.450 30.376 107.691 1.00 84.02 C
|
| 1018 |
+
ATOM 1018 CB ASN A 131 2.113 32.673 106.743 1.00 83.54 C
|
| 1019 |
+
ATOM 1019 O ASN A 131 3.407 29.822 108.234 1.00 80.98 O
|
| 1020 |
+
ATOM 1020 CG ASN A 131 3.472 32.707 106.071 1.00 79.53 C
|
| 1021 |
+
ATOM 1021 ND2 ASN A 131 3.796 33.833 105.447 1.00 78.43 N
|
| 1022 |
+
ATOM 1022 OD1 ASN A 131 4.223 31.730 106.114 1.00 77.52 O
|
| 1023 |
+
ATOM 1023 N TYR A 132 1.612 29.689 106.929 1.00 80.49 N
|
| 1024 |
+
ATOM 1024 CA TYR A 132 1.787 28.267 106.657 1.00 80.43 C
|
| 1025 |
+
ATOM 1025 C TYR A 132 3.172 27.988 106.083 1.00 79.54 C
|
| 1026 |
+
ATOM 1026 CB TYR A 132 0.711 27.770 105.686 1.00 78.17 C
|
| 1027 |
+
ATOM 1027 O TYR A 132 3.831 27.024 106.481 1.00 77.29 O
|
| 1028 |
+
ATOM 1028 CG TYR A 132 0.854 26.314 105.314 1.00 75.03 C
|
| 1029 |
+
ATOM 1029 CD1 TYR A 132 0.580 25.308 106.238 1.00 71.13 C
|
| 1030 |
+
ATOM 1030 CD2 TYR A 132 1.266 25.942 104.040 1.00 72.17 C
|
| 1031 |
+
ATOM 1031 CE1 TYR A 132 0.713 23.965 105.901 1.00 73.33 C
|
| 1032 |
+
ATOM 1032 CE2 TYR A 132 1.403 24.602 103.690 1.00 72.46 C
|
| 1033 |
+
ATOM 1033 OH TYR A 132 1.258 22.295 104.286 1.00 64.91 O
|
| 1034 |
+
ATOM 1034 CZ TYR A 132 1.124 23.623 104.626 1.00 70.87 C
|
| 1035 |
+
ATOM 1035 N GLU A 133 3.673 28.802 105.110 1.00 78.07 N
|
| 1036 |
+
ATOM 1036 CA GLU A 133 4.977 28.619 104.481 1.00 79.42 C
|
| 1037 |
+
ATOM 1037 C GLU A 133 6.102 28.703 105.508 1.00 78.98 C
|
| 1038 |
+
ATOM 1038 CB GLU A 133 5.192 29.661 103.379 1.00 75.48 C
|
| 1039 |
+
ATOM 1039 O GLU A 133 7.034 27.896 105.481 1.00 77.74 O
|
| 1040 |
+
ATOM 1040 CG GLU A 133 4.387 29.397 102.117 1.00 67.59 C
|
| 1041 |
+
ATOM 1041 CD GLU A 133 2.953 29.898 102.203 1.00 65.44 C
|
| 1042 |
+
ATOM 1042 OE1 GLU A 133 2.620 30.617 103.173 1.00 64.22 O
|
| 1043 |
+
ATOM 1043 OE2 GLU A 133 2.157 29.568 101.295 1.00 59.81 O
|
| 1044 |
+
ATOM 1044 N GLU A 134 5.980 29.688 106.406 1.00 79.10 N
|
| 1045 |
+
ATOM 1045 CA GLU A 134 6.975 29.855 107.461 1.00 79.69 C
|
| 1046 |
+
ATOM 1046 C GLU A 134 6.924 28.699 108.456 1.00 77.62 C
|
| 1047 |
+
ATOM 1047 CB GLU A 134 6.768 31.186 108.189 1.00 78.28 C
|
| 1048 |
+
ATOM 1048 O GLU A 134 7.958 28.272 108.974 1.00 75.90 O
|
| 1049 |
+
ATOM 1049 CG GLU A 134 7.073 32.408 107.335 1.00 77.51 C
|
| 1050 |
+
ATOM 1050 CD GLU A 134 6.628 33.713 107.975 1.00 76.48 C
|
| 1051 |
+
ATOM 1051 OE1 GLU A 134 5.639 33.706 108.742 1.00 81.97 O
|
| 1052 |
+
ATOM 1052 OE2 GLU A 134 7.274 34.751 107.707 1.00 84.35 O
|
| 1053 |
+
ATOM 1053 N PHE A 135 5.697 28.206 108.715 1.00 75.22 N
|
| 1054 |
+
ATOM 1054 CA PHE A 135 5.503 27.067 109.603 1.00 75.79 C
|
| 1055 |
+
ATOM 1055 C PHE A 135 6.159 25.816 109.030 1.00 73.01 C
|
| 1056 |
+
ATOM 1056 CB PHE A 135 4.011 26.815 109.840 1.00 73.05 C
|
| 1057 |
+
ATOM 1057 O PHE A 135 6.817 25.066 109.753 1.00 70.32 O
|
| 1058 |
+
ATOM 1058 CG PHE A 135 3.730 25.704 110.815 1.00 70.97 C
|
| 1059 |
+
ATOM 1059 CD1 PHE A 135 3.893 25.900 112.181 1.00 67.78 C
|
| 1060 |
+
ATOM 1060 CD2 PHE A 135 3.302 24.461 110.365 1.00 69.95 C
|
| 1061 |
+
ATOM 1061 CE1 PHE A 135 3.633 24.874 113.086 1.00 73.39 C
|
| 1062 |
+
ATOM 1062 CE2 PHE A 135 3.041 23.431 111.263 1.00 72.07 C
|
| 1063 |
+
ATOM 1063 CZ PHE A 135 3.208 23.638 112.623 1.00 72.45 C
|
| 1064 |
+
ATOM 1064 N VAL A 136 6.008 25.568 107.709 1.00 75.20 N
|
| 1065 |
+
ATOM 1065 CA VAL A 136 6.601 24.416 107.038 1.00 74.22 C
|
| 1066 |
+
ATOM 1066 C VAL A 136 8.123 24.497 107.121 1.00 73.70 C
|
| 1067 |
+
ATOM 1067 CB VAL A 136 6.151 24.324 105.563 1.00 72.60 C
|
| 1068 |
+
ATOM 1068 O VAL A 136 8.792 23.490 107.369 1.00 71.84 O
|
| 1069 |
+
ATOM 1069 CG1 VAL A 136 6.920 23.226 104.831 1.00 65.84 C
|
| 1070 |
+
ATOM 1070 CG2 VAL A 136 4.647 24.073 105.480 1.00 66.24 C
|
| 1071 |
+
ATOM 1071 N GLN A 137 8.591 25.687 106.925 1.00 73.85 N
|
| 1072 |
+
ATOM 1072 CA GLN A 137 10.035 25.876 107.004 1.00 74.96 C
|
| 1073 |
+
ATOM 1073 C GLN A 137 10.554 25.570 108.407 1.00 72.57 C
|
| 1074 |
+
ATOM 1074 CB GLN A 137 10.413 27.303 106.605 1.00 70.70 C
|
| 1075 |
+
ATOM 1075 O GLN A 137 11.601 24.938 108.563 1.00 70.33 O
|
| 1076 |
+
ATOM 1076 CG GLN A 137 10.479 27.524 105.099 1.00 64.24 C
|
| 1077 |
+
ATOM 1077 CD GLN A 137 10.924 28.926 104.730 1.00 62.54 C
|
| 1078 |
+
ATOM 1078 NE2 GLN A 137 10.910 29.231 103.437 1.00 52.22 N
|
| 1079 |
+
ATOM 1079 OE1 GLN A 137 11.279 29.728 105.600 1.00 60.57 O
|
| 1080 |
+
ATOM 1080 N MET A 138 9.815 25.995 109.354 1.00 71.98 N
|
| 1081 |
+
ATOM 1081 CA MET A 138 10.197 25.764 110.744 1.00 72.71 C
|
| 1082 |
+
ATOM 1082 C MET A 138 10.160 24.277 111.078 1.00 70.27 C
|
| 1083 |
+
ATOM 1083 CB MET A 138 9.277 26.537 111.692 1.00 69.39 C
|
| 1084 |
+
ATOM 1084 O MET A 138 11.060 23.763 111.745 1.00 67.72 O
|
| 1085 |
+
ATOM 1085 CG MET A 138 9.616 26.352 113.161 1.00 64.89 C
|
| 1086 |
+
ATOM 1086 SD MET A 138 8.341 27.065 114.271 1.00 64.86 S
|
| 1087 |
+
ATOM 1087 CE MET A 138 6.923 26.015 113.846 1.00 59.86 C
|
| 1088 |
+
ATOM 1088 N MET A 139 9.188 23.532 110.650 1.00 63.92 N
|
| 1089 |
+
ATOM 1089 CA MET A 139 8.996 22.115 110.946 1.00 65.61 C
|
| 1090 |
+
ATOM 1090 C MET A 139 9.997 21.258 110.177 1.00 60.71 C
|
| 1091 |
+
ATOM 1091 CB MET A 139 7.569 21.683 110.606 1.00 60.65 C
|
| 1092 |
+
ATOM 1092 O MET A 139 10.364 20.171 110.625 1.00 58.40 O
|
| 1093 |
+
ATOM 1093 CG MET A 139 6.517 22.246 111.549 1.00 55.92 C
|
| 1094 |
+
ATOM 1094 SD MET A 139 6.590 21.486 113.218 1.00 57.36 S
|
| 1095 |
+
ATOM 1095 CE MET A 139 5.940 19.833 112.845 1.00 48.28 C
|
| 1096 |
+
ATOM 1096 N THR A 140 10.376 21.715 108.930 1.00 60.99 N
|
| 1097 |
+
ATOM 1097 CA THR A 140 11.291 20.953 108.088 1.00 61.96 C
|
| 1098 |
+
ATOM 1098 C THR A 140 12.740 21.336 108.378 1.00 59.31 C
|
| 1099 |
+
ATOM 1099 CB THR A 140 10.989 21.171 106.594 1.00 57.94 C
|
| 1100 |
+
ATOM 1100 O THR A 140 13.668 20.714 107.857 1.00 57.68 O
|
| 1101 |
+
ATOM 1101 CG2 THR A 140 9.593 20.668 106.237 1.00 52.11 C
|
| 1102 |
+
ATOM 1102 OG1 THR A 140 11.072 22.570 106.295 1.00 50.52 O
|
| 1103 |
+
ATOM 1103 N ALA A 141 12.954 22.253 109.153 1.00 53.54 N
|
| 1104 |
+
ATOM 1104 CA ALA A 141 14.309 22.607 109.565 1.00 55.17 C
|
| 1105 |
+
ATOM 1105 C ALA A 141 14.819 21.660 110.648 1.00 50.89 C
|
| 1106 |
+
ATOM 1106 CB ALA A 141 14.356 24.051 110.061 1.00 50.93 C
|
| 1107 |
+
ATOM 1107 O ALA A 141 15.974 21.231 110.613 1.00 49.67 O
|
| 1108 |
+
TER 1108 ALA A 141
|
| 1109 |
+
END
|
1ctr/1ctr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f0q/1f0q_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1f0q_ligand
|
| 7 |
+
30 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 44.4380 8.6260 2.8160 C.ar 1 EMO 0.1040
|
| 14 |
+
2 O1 45.2150 9.7220 2.4500 O.3 1 EMO -0.3292
|
| 15 |
+
3 C2 44.1340 7.7130 1.7570 C.ar 1 EMO 0.0054
|
| 16 |
+
4 C3 43.3440 6.5560 2.0280 C.ar 1 EMO 0.0903
|
| 17 |
+
5 O3 43.0370 5.6540 1.0140 O.3 1 EMO -0.3313
|
| 18 |
+
6 C4 42.8410 6.2870 3.3480 C.ar 1 EMO -0.0198
|
| 19 |
+
7 C5 43.1290 7.1810 4.4340 C.ar 1 EMO 0.0354
|
| 20 |
+
8 C6 42.5980 6.8860 5.8540 C.2 1 EMO 0.1600
|
| 21 |
+
9 O6 41.9180 5.8870 6.0690 O.2 1 EMO -0.3614
|
| 22 |
+
10 C7 42.9280 7.8720 7.0010 C.ar 1 EMO 0.0369
|
| 23 |
+
11 C8 42.4560 7.6230 8.3570 C.ar 1 EMO -0.0475
|
| 24 |
+
12 C9 42.7810 8.5510 9.4250 C.ar 1 EMO -0.0442
|
| 25 |
+
13 C10 42.3340 8.3970 10.8460 C.3 1 EMO -0.0304
|
| 26 |
+
14 C16 43.5810 9.7040 9.1550 C.ar 1 EMO -0.0217
|
| 27 |
+
15 C17 44.0450 9.9480 7.8270 C.ar 1 EMO 0.1058
|
| 28 |
+
16 O17 44.8310 11.1160 7.6330 O.3 1 EMO -0.3282
|
| 29 |
+
17 C18 43.7500 9.0500 6.7400 C.ar 1 EMO 0.0689
|
| 30 |
+
18 C19 44.2690 9.3490 5.3210 C.2 1 EMO 0.1440
|
| 31 |
+
19 O19 44.9520 10.3400 5.0970 O.2 1 EMO -0.3839
|
| 32 |
+
20 C20 43.9400 8.3710 4.1730 C.ar 1 EMO 0.0655
|
| 33 |
+
21 H1 45.3659 10.2701 3.2111 H 1 EMO 0.2508
|
| 34 |
+
22 H2 44.5018 7.8992 0.7544 H 1 EMO 0.0512
|
| 35 |
+
23 H3 42.5532 6.1013 0.3296 H 1 EMO 0.2498
|
| 36 |
+
24 H4 42.2398 5.4025 3.5245 H 1 EMO 0.0525
|
| 37 |
+
25 H5 41.8605 6.7423 8.5688 H 1 EMO 0.0536
|
| 38 |
+
26 H6 42.7183 9.2363 11.4443 H 1 EMO 0.0399
|
| 39 |
+
27 H7 42.7206 7.4504 11.2515 H 1 EMO 0.0399
|
| 40 |
+
28 H8 41.2348 8.3913 10.8861 H 1 EMO 0.0399
|
| 41 |
+
29 H9 43.8344 10.3903 9.9549 H 1 EMO 0.0528
|
| 42 |
+
30 H10 45.0833 11.1784 6.7192 H 1 EMO 0.2509
|
| 43 |
+
@<TRIPOS>BOND
|
| 44 |
+
1 1 2 1
|
| 45 |
+
2 1 3 ar
|
| 46 |
+
3 1 20 ar
|
| 47 |
+
4 3 4 ar
|
| 48 |
+
5 4 5 1
|
| 49 |
+
6 4 6 ar
|
| 50 |
+
7 6 7 ar
|
| 51 |
+
8 7 8 1
|
| 52 |
+
9 7 20 ar
|
| 53 |
+
10 8 9 2
|
| 54 |
+
11 8 10 1
|
| 55 |
+
12 10 11 ar
|
| 56 |
+
13 10 17 ar
|
| 57 |
+
14 11 12 ar
|
| 58 |
+
15 12 13 1
|
| 59 |
+
16 12 14 ar
|
| 60 |
+
17 14 15 ar
|
| 61 |
+
18 15 16 1
|
| 62 |
+
19 15 17 ar
|
| 63 |
+
20 17 18 1
|
| 64 |
+
21 18 19 2
|
| 65 |
+
22 18 20 1
|
| 66 |
+
23 2 21 1
|
| 67 |
+
24 3 22 1
|
| 68 |
+
25 5 23 1
|
| 69 |
+
26 6 24 1
|
| 70 |
+
27 11 25 1
|
| 71 |
+
28 13 26 1
|
| 72 |
+
29 13 27 1
|
| 73 |
+
30 13 28 1
|
| 74 |
+
31 14 29 1
|
| 75 |
+
32 16 30 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 EMO 1
|
| 78 |
+
|
1f0q/1f0q_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1f0q_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 32 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
44.4380 8.6260 2.8160 C 0 0 0 0 0
|
| 6 |
+
45.2150 9.7220 2.4500 O 0 0 0 0 0
|
| 7 |
+
44.1340 7.7130 1.7570 C 0 0 0 0 0
|
| 8 |
+
43.3440 6.5560 2.0280 C 0 0 0 0 0
|
| 9 |
+
43.0370 5.6540 1.0140 O 0 0 0 0 0
|
| 10 |
+
42.8410 6.2870 3.3480 C 0 0 0 0 0
|
| 11 |
+
43.1290 7.1810 4.4340 C 0 0 0 0 0
|
| 12 |
+
42.5980 6.8860 5.8540 C 0 0 0 0 0
|
| 13 |
+
41.9180 5.8870 6.0690 O 0 0 0 0 0
|
| 14 |
+
42.9280 7.8720 7.0010 C 0 0 0 0 0
|
| 15 |
+
42.4560 7.6230 8.3570 C 0 0 0 0 0
|
| 16 |
+
42.7810 8.5510 9.4250 C 0 0 0 0 0
|
| 17 |
+
42.3340 8.3970 10.8460 C 0 0 0 0 0
|
| 18 |
+
43.5810 9.7040 9.1550 C 0 0 0 0 0
|
| 19 |
+
44.0450 9.9480 7.8270 C 0 0 0 0 0
|
| 20 |
+
44.8310 11.1160 7.6330 O 0 0 0 0 0
|
| 21 |
+
43.7500 9.0500 6.7400 C 0 0 0 0 0
|
| 22 |
+
44.2690 9.3490 5.3210 C 0 0 0 0 0
|
| 23 |
+
44.9520 10.3400 5.0970 O 0 0 0 0 0
|
| 24 |
+
43.9400 8.3710 4.1730 C 0 0 0 0 0
|
| 25 |
+
45.3675 10.2758 3.2191 H 0 0 0 0 0
|
| 26 |
+
44.5038 7.9003 0.7489 H 0 0 0 0 0
|
| 27 |
+
42.5024 4.9416 1.3720 H 0 0 0 0 0
|
| 28 |
+
42.2364 5.3976 3.5255 H 0 0 0 0 0
|
| 29 |
+
41.8572 6.7374 8.5700 H 0 0 0 0 0
|
| 30 |
+
41.2447 8.3915 10.8843 H 0 0 0 0 0
|
| 31 |
+
42.7177 7.4587 11.2466 H 0 0 0 0 0
|
| 32 |
+
42.7154 9.2291 11.4377 H 0 0 0 0 0
|
| 33 |
+
43.8358 10.3941 9.9594 H 0 0 0 0 0
|
| 34 |
+
45.0860 11.1790 6.7096 H 0 0 0 0 0
|
| 35 |
+
1 2 1 0 0 0
|
| 36 |
+
1 3 4 0 0 0
|
| 37 |
+
1 20 4 0 0 0
|
| 38 |
+
3 4 4 0 0 0
|
| 39 |
+
4 5 1 0 0 0
|
| 40 |
+
4 6 4 0 0 0
|
| 41 |
+
6 7 4 0 0 0
|
| 42 |
+
7 8 1 0 0 0
|
| 43 |
+
7 20 4 0 0 0
|
| 44 |
+
8 9 2 0 0 0
|
| 45 |
+
8 10 1 0 0 0
|
| 46 |
+
10 11 4 0 0 0
|
| 47 |
+
10 17 4 0 0 0
|
| 48 |
+
11 12 4 0 0 0
|
| 49 |
+
12 13 1 0 0 0
|
| 50 |
+
12 14 4 0 0 0
|
| 51 |
+
14 15 4 0 0 0
|
| 52 |
+
15 16 1 0 0 0
|
| 53 |
+
15 17 4 0 0 0
|
| 54 |
+
17 18 1 0 0 0
|
| 55 |
+
18 19 2 0 0 0
|
| 56 |
+
18 20 1 0 0 0
|
| 57 |
+
2 21 1 0 0 0
|
| 58 |
+
3 22 1 0 0 0
|
| 59 |
+
5 23 1 0 0 0
|
| 60 |
+
6 24 1 0 0 0
|
| 61 |
+
11 25 1 0 0 0
|
| 62 |
+
13 26 1 0 0 0
|
| 63 |
+
13 27 1 0 0 0
|
| 64 |
+
13 28 1 0 0 0
|
| 65 |
+
14 29 1 0 0 0
|
| 66 |
+
16 30 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
1f0q/1f0q_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f0q/1f0q_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f74/1f74_ligand.mol2
ADDED
|
@@ -0,0 +1,91 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1f74_ligand
|
| 7 |
+
38 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 1.9790 14.3000 6.2480 C.2 1 NAY 0.1248
|
| 14 |
+
2 O1A 2.7170 13.3410 5.9700 O.co2 1 NAY -0.5464
|
| 15 |
+
3 O1B 0.8910 14.5830 5.7190 O.co2 1 NAY -0.5464
|
| 16 |
+
4 C2 2.5340 15.2150 7.3700 C.2 1 NAY 0.1715
|
| 17 |
+
5 O2 3.7680 15.1950 7.5440 O.2 1 NAY -0.3577
|
| 18 |
+
6 C3 1.4840 16.0520 8.1210 C.3 1 NAY 0.0329
|
| 19 |
+
7 C4 1.6290 16.0050 9.7010 C.3 1 NAY -0.0111
|
| 20 |
+
8 C5 0.2090 15.8060 10.3300 C.3 1 NAY 0.0724
|
| 21 |
+
9 N 0.1130 14.5130 11.0610 N.am 1 NAY -0.2814
|
| 22 |
+
10 C10 -0.9710 13.7350 10.9580 C.2 1 NAY 0.1732
|
| 23 |
+
11 C11 -0.7590 12.3720 11.6120 C.3 1 NAY 0.0257
|
| 24 |
+
12 O10 -2.0740 14.0130 10.4330 O.2 1 NAY -0.3974
|
| 25 |
+
13 O6 -0.1450 18.1810 10.5700 O.3 1 NAY -0.3869
|
| 26 |
+
14 C6 -0.1740 16.9550 11.3340 C.3 1 NAY 0.1064
|
| 27 |
+
15 C7 -1.6170 16.7650 11.8980 C.3 1 NAY 0.1111
|
| 28 |
+
16 O7 -2.5030 16.5780 10.7990 O.3 1 NAY -0.3865
|
| 29 |
+
17 C8 -2.0580 17.9900 12.7340 C.3 1 NAY 0.1065
|
| 30 |
+
18 O8 -0.9840 18.2830 13.6620 O.3 1 NAY -0.3869
|
| 31 |
+
19 C9 -3.3860 17.7670 13.4230 C.3 1 NAY 0.0727
|
| 32 |
+
20 O9 -3.3140 16.7290 14.4080 O.3 1 NAY -0.3924
|
| 33 |
+
21 H1 0.4858 15.6747 7.8541 H 1 NAY 0.0499
|
| 34 |
+
22 H2 1.5794 17.0986 7.7961 H 1 NAY 0.0499
|
| 35 |
+
23 H3 2.0642 16.9489 10.0610 H 1 NAY 0.0313
|
| 36 |
+
24 H4 2.2816 15.1673 9.9880 H 1 NAY 0.0313
|
| 37 |
+
25 H5 -0.5235 15.8021 9.5094 H 1 NAY 0.0584
|
| 38 |
+
26 H6 0.8735 14.2199 11.6405 H 1 NAY 0.1855
|
| 39 |
+
27 H7 -1.6717 11.7676 11.5041 H 1 NAY 0.0467
|
| 40 |
+
28 H8 -0.5340 12.5087 12.6800 H 1 NAY 0.0467
|
| 41 |
+
29 H9 0.0814 11.8574 11.1232 H 1 NAY 0.0467
|
| 42 |
+
30 H10 -0.3709 18.9105 11.1352 H 1 NAY 0.2100
|
| 43 |
+
31 H11 0.5482 16.9921 12.1629 H 1 NAY 0.0643
|
| 44 |
+
32 H12 -1.6386 15.8721 12.5400 H 1 NAY 0.0647
|
| 45 |
+
33 H13 -2.4910 17.3523 10.2488 H 1 NAY 0.2100
|
| 46 |
+
34 H14 -2.1779 18.8497 12.0584 H 1 NAY 0.0643
|
| 47 |
+
35 H15 -1.1941 19.0711 14.1491 H 1 NAY 0.2100
|
| 48 |
+
36 H16 -4.1352 17.4878 12.6675 H 1 NAY 0.0584
|
| 49 |
+
37 H17 -3.6920 18.7021 13.9148 H 1 NAY 0.0584
|
| 50 |
+
38 H18 -3.0560 15.9155 13.9908 H 1 NAY 0.2095
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 1 4 1
|
| 53 |
+
2 1 3 ar
|
| 54 |
+
3 1 2 ar
|
| 55 |
+
4 4 6 1
|
| 56 |
+
5 4 5 2
|
| 57 |
+
6 6 7 1
|
| 58 |
+
7 7 8 1
|
| 59 |
+
8 8 14 1
|
| 60 |
+
9 8 9 1
|
| 61 |
+
10 9 10 am
|
| 62 |
+
11 10 12 2
|
| 63 |
+
12 10 11 1
|
| 64 |
+
13 14 13 1
|
| 65 |
+
14 14 15 1
|
| 66 |
+
15 15 17 1
|
| 67 |
+
16 15 16 1
|
| 68 |
+
17 17 19 1
|
| 69 |
+
18 17 18 1
|
| 70 |
+
19 19 20 1
|
| 71 |
+
20 6 21 1
|
| 72 |
+
21 6 22 1
|
| 73 |
+
22 7 23 1
|
| 74 |
+
23 7 24 1
|
| 75 |
+
24 8 25 1
|
| 76 |
+
25 9 26 1
|
| 77 |
+
26 11 27 1
|
| 78 |
+
27 11 28 1
|
| 79 |
+
28 11 29 1
|
| 80 |
+
29 13 30 1
|
| 81 |
+
30 14 31 1
|
| 82 |
+
31 15 32 1
|
| 83 |
+
32 16 33 1
|
| 84 |
+
33 17 34 1
|
| 85 |
+
34 18 35 1
|
| 86 |
+
35 19 36 1
|
| 87 |
+
36 19 37 1
|
| 88 |
+
37 20 38 1
|
| 89 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 90 |
+
1 NAY 1
|
| 91 |
+
|
1f74/1f74_ligand.sdf
ADDED
|
@@ -0,0 +1,83 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1f74_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 38 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.9790 14.3000 6.2480 C 0 0 0 0 0
|
| 6 |
+
2.7170 13.3410 5.9700 O 0 0 0 0 0
|
| 7 |
+
0.8910 14.5830 5.7190 O 0 0 0 0 0
|
| 8 |
+
2.5340 15.2150 7.3700 C 0 0 0 0 0
|
| 9 |
+
3.7680 15.1950 7.5440 O 0 0 0 0 0
|
| 10 |
+
1.4840 16.0520 8.1210 C 0 0 0 0 0
|
| 11 |
+
1.6290 16.0050 9.7010 C 0 0 0 0 0
|
| 12 |
+
0.2090 15.8060 10.3300 C 0 0 0 0 0
|
| 13 |
+
0.1130 14.5130 11.0610 N 0 0 0 0 0
|
| 14 |
+
-0.9710 13.7350 10.9580 C 0 0 0 0 0
|
| 15 |
+
-0.7590 12.3720 11.6120 C 0 0 0 0 0
|
| 16 |
+
-2.0740 14.0130 10.4330 O 0 0 0 0 0
|
| 17 |
+
-0.1450 18.1810 10.5700 O 0 0 0 0 0
|
| 18 |
+
-0.1740 16.9550 11.3340 C 0 0 0 0 0
|
| 19 |
+
-1.6170 16.7650 11.8980 C 0 0 0 0 0
|
| 20 |
+
-2.5030 16.5780 10.7990 O 0 0 0 0 0
|
| 21 |
+
-2.0580 17.9900 12.7340 C 0 0 0 0 0
|
| 22 |
+
-0.9840 18.2830 13.6620 O 0 0 0 0 0
|
| 23 |
+
-3.3860 17.7670 13.4230 C 0 0 0 0 0
|
| 24 |
+
-3.3140 16.7290 14.4080 O 0 0 0 0 0
|
| 25 |
+
0.5347 15.3756 6.1269 H 0 0 0 0 0
|
| 26 |
+
0.5056 15.6398 7.8741 H 0 0 0 0 0
|
| 27 |
+
1.6189 17.0894 7.8150 H 0 0 0 0 0
|
| 28 |
+
2.0659 16.9367 10.0605 H 0 0 0 0 0
|
| 29 |
+
2.2802 15.1796 9.9886 H 0 0 0 0 0
|
| 30 |
+
-0.4837 15.8190 9.4885 H 0 0 0 0 0
|
| 31 |
+
0.8887 14.2140 11.6521 H 0 0 0 0 0
|
| 32 |
+
-1.4770 12.2435 12.4220 H 0 0 0 0 0
|
| 33 |
+
-0.9032 11.5876 10.8690 H 0 0 0 0 0
|
| 34 |
+
0.2540 12.3152 12.0103 H 0 0 0 0 0
|
| 35 |
+
-0.3733 18.9181 11.1411 H 0 0 0 0 0
|
| 36 |
+
0.5173 16.9587 12.1767 H 0 0 0 0 0
|
| 37 |
+
-1.6362 15.8964 12.5563 H 0 0 0 0 0
|
| 38 |
+
-3.3974 16.4592 11.1271 H 0 0 0 0 0
|
| 39 |
+
-2.2307 18.8494 12.0862 H 0 0 0 0 0
|
| 40 |
+
-1.2248 19.0412 14.1993 H 0 0 0 0 0
|
| 41 |
+
-4.1149 17.4703 12.6688 H 0 0 0 0 0
|
| 42 |
+
-3.6688 18.6926 13.9243 H 0 0 0 0 0
|
| 43 |
+
-4.1743 16.6200 14.8198 H 0 0 0 0 0
|
| 44 |
+
1 4 1 0 0 0
|
| 45 |
+
1 3 1 0 0 0
|
| 46 |
+
1 2 2 0 0 0
|
| 47 |
+
4 6 1 0 0 0
|
| 48 |
+
4 5 2 0 0 0
|
| 49 |
+
6 7 1 0 0 0
|
| 50 |
+
7 8 1 0 0 0
|
| 51 |
+
8 14 1 0 0 0
|
| 52 |
+
8 9 1 0 0 0
|
| 53 |
+
9 10 1 0 0 0
|
| 54 |
+
10 12 2 0 0 0
|
| 55 |
+
10 11 1 0 0 0
|
| 56 |
+
14 13 1 0 0 0
|
| 57 |
+
14 15 1 0 0 0
|
| 58 |
+
15 17 1 0 0 0
|
| 59 |
+
15 16 1 0 0 0
|
| 60 |
+
17 19 1 0 0 0
|
| 61 |
+
17 18 1 0 0 0
|
| 62 |
+
19 20 1 0 0 0
|
| 63 |
+
3 21 1 0 0 0
|
| 64 |
+
6 22 1 0 0 0
|
| 65 |
+
6 23 1 0 0 0
|
| 66 |
+
7 24 1 0 0 0
|
| 67 |
+
7 25 1 0 0 0
|
| 68 |
+
8 26 1 0 0 0
|
| 69 |
+
9 27 1 0 0 0
|
| 70 |
+
11 28 1 0 0 0
|
| 71 |
+
11 29 1 0 0 0
|
| 72 |
+
11 30 1 0 0 0
|
| 73 |
+
13 31 1 0 0 0
|
| 74 |
+
14 32 1 0 0 0
|
| 75 |
+
15 33 1 0 0 0
|
| 76 |
+
16 34 1 0 0 0
|
| 77 |
+
17 35 1 0 0 0
|
| 78 |
+
18 36 1 0 0 0
|
| 79 |
+
19 37 1 0 0 0
|
| 80 |
+
19 38 1 0 0 0
|
| 81 |
+
20 39 1 0 0 0
|
| 82 |
+
M END
|
| 83 |
+
$$$$
|
1f74/1f74_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1f74/1f74_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jk7/1jk7_ligand.mol2
ADDED
|
@@ -0,0 +1,270 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jk7_ligand
|
| 7 |
+
124 130 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 84.7320 52.5870 22.0760 C.2 1 OKA 0.0761
|
| 14 |
+
2 C2 84.5130 51.9650 23.4460 C.3 1 OKA 0.1097
|
| 15 |
+
3 C3 85.8020 51.8750 24.2370 C.3 1 OKA 0.0053
|
| 16 |
+
4 C4 86.4660 53.2300 24.6430 C.3 1 OKA 0.0447
|
| 17 |
+
5 C5 87.7070 53.1020 25.3890 C.3 1 OKA -0.0270
|
| 18 |
+
6 C6 88.2490 54.4690 25.7830 C.3 1 OKA -0.0339
|
| 19 |
+
7 C7 87.1240 55.1760 26.6000 C.3 1 OKA 0.0604
|
| 20 |
+
8 C8 85.8480 55.3270 25.8470 C.3 1 OKA 0.1391
|
| 21 |
+
9 C9 84.7100 55.9060 26.5380 C.2 1 OKA -0.0395
|
| 22 |
+
10 C10 83.9760 56.9360 26.0960 C.2 1 OKA 0.0097
|
| 23 |
+
11 C11 84.2890 57.5720 24.7500 C.3 1 OKA 0.0560
|
| 24 |
+
12 C12 85.1530 56.6200 23.8730 C.3 1 OKA 0.0782
|
| 25 |
+
13 C13 85.7790 57.3160 22.6710 C.3 1 OKA 0.0022
|
| 26 |
+
14 C14 86.6190 56.3490 21.9220 C.2 1 OKA -0.0907
|
| 27 |
+
15 C15 87.8380 56.4730 21.6450 C.2 1 OKA -0.0699
|
| 28 |
+
16 C16 88.7790 55.5180 20.9260 C.3 1 OKA 0.0795
|
| 29 |
+
17 C17 89.7590 56.0190 19.8730 C.3 1 OKA -0.0148
|
| 30 |
+
18 C18 91.0150 55.1000 19.9920 C.3 1 OKA 0.0055
|
| 31 |
+
19 C19 90.6000 54.1200 21.1830 C.3 1 OKA 0.1734
|
| 32 |
+
20 C20 91.7550 53.7910 22.0410 C.3 1 OKA 0.0040
|
| 33 |
+
21 C21 91.2910 52.8040 23.1970 C.3 1 OKA -0.0187
|
| 34 |
+
22 C22 90.6520 51.5760 22.5060 C.3 1 OKA 0.0933
|
| 35 |
+
23 C23 89.5400 52.0470 21.6190 C.3 1 OKA 0.1258
|
| 36 |
+
24 C24 88.9160 50.7760 20.9570 C.3 1 OKA 0.1212
|
| 37 |
+
25 C25 88.4170 49.7690 22.0900 C.2 1 OKA -0.0118
|
| 38 |
+
26 C26 89.5190 49.4740 23.0350 C.3 1 OKA 0.1222
|
| 39 |
+
27 C27 90.6590 48.4960 22.6060 C.3 1 OKA 0.0935
|
| 40 |
+
28 C28 90.0630 47.1120 22.2130 C.3 1 OKA -0.0172
|
| 41 |
+
29 C29 91.1050 46.0580 21.7310 C.3 1 OKA -0.0146
|
| 42 |
+
30 C30 90.3560 44.7100 21.4850 C.3 1 OKA 0.0671
|
| 43 |
+
31 C31 89.6430 44.1410 22.7260 C.3 1 OKA -0.0170
|
| 44 |
+
32 C32 89.0400 42.7970 22.3110 C.3 1 OKA -0.0432
|
| 45 |
+
33 C33 90.1090 41.8280 21.7220 C.3 1 OKA 0.0017
|
| 46 |
+
34 C34 90.9130 42.4630 20.6410 C.3 1 OKA 0.1703
|
| 47 |
+
35 C35 92.1630 41.7070 20.2210 C.3 1 OKA 0.0015
|
| 48 |
+
36 C36 92.7310 42.2150 18.8650 C.3 1 OKA -0.0461
|
| 49 |
+
37 C37 91.7240 42.3660 17.7510 C.3 1 OKA -0.0292
|
| 50 |
+
38 C38 90.4870 43.1060 18.2570 C.3 1 OKA 0.0509
|
| 51 |
+
39 C39 90.5510 43.9420 23.9750 C.3 1 OKA -0.0601
|
| 52 |
+
40 C40 91.7570 46.5190 20.4420 C.3 1 OKA -0.0600
|
| 53 |
+
41 C41 87.2320 49.3660 22.1030 C.2 1 OKA -0.1239
|
| 54 |
+
42 C42 84.7660 57.9430 21.7610 C.3 1 OKA -0.0531
|
| 55 |
+
43 C43 82.8040 57.5150 26.8540 C.3 1 OKA 0.0182
|
| 56 |
+
44 C44 83.9360 50.5520 23.1170 C.3 1 OKA -0.0312
|
| 57 |
+
45 O1 83.9670 53.6800 21.8290 O.co2 1 OKA -0.5451
|
| 58 |
+
46 O2 85.5070 52.2140 21.2070 O.co2 1 OKA -0.5451
|
| 59 |
+
47 O3 83.4800 52.6130 24.1090 O.3 1 OKA -0.3851
|
| 60 |
+
48 O4 85.4130 53.9720 25.3830 O.3 1 OKA -0.4173
|
| 61 |
+
49 O5 87.5860 56.4910 27.0330 O.3 1 OKA -0.4027
|
| 62 |
+
50 O6 86.1770 56.0460 24.6410 O.3 1 OKA -0.4110
|
| 63 |
+
51 O7 89.5730 54.8660 21.8870 O.3 1 OKA -0.3362
|
| 64 |
+
52 O8 89.9890 52.9340 20.5950 O.3 1 OKA -0.3376
|
| 65 |
+
53 O9 90.1980 50.7020 23.5310 O.3 1 OKA -0.3528
|
| 66 |
+
54 O10 87.8760 51.1260 20.0650 O.3 1 OKA -0.3738
|
| 67 |
+
55 O11 91.5940 48.3140 23.5810 O.3 1 OKA -0.3867
|
| 68 |
+
56 O12 91.3600 43.7670 20.9990 O.3 1 OKA -0.3449
|
| 69 |
+
57 O13 89.9870 42.5370 19.5200 O.3 1 OKA -0.3486
|
| 70 |
+
58 H1 86.5286 51.3154 23.6297 H 1 OKA 0.0310
|
| 71 |
+
59 H2 85.5892 51.3170 25.1607 H 1 OKA 0.0310
|
| 72 |
+
60 H3 86.7056 53.7850 23.7240 H 1 OKA 0.0579
|
| 73 |
+
61 H4 88.4510 52.5863 24.7641 H 1 OKA 0.0290
|
| 74 |
+
62 H5 87.5208 52.5128 26.2990 H 1 OKA 0.0290
|
| 75 |
+
63 H6 88.4905 55.0550 24.8840 H 1 OKA 0.0278
|
| 76 |
+
64 H7 89.1523 54.3556 26.4004 H 1 OKA 0.0278
|
| 77 |
+
65 H8 86.9199 54.5639 27.4909 H 1 OKA 0.0465
|
| 78 |
+
66 H9 84.4299 55.4669 27.4944 H 1 OKA 0.0430
|
| 79 |
+
67 H10 84.8403 58.5096 24.9142 H 1 OKA 0.0713
|
| 80 |
+
68 H11 83.3463 57.7879 24.2258 H 1 OKA 0.0713
|
| 81 |
+
69 H12 84.4983 55.8178 23.5017 H 1 OKA 0.0659
|
| 82 |
+
70 H13 86.4291 58.1190 23.0486 H 1 OKA 0.0449
|
| 83 |
+
71 H14 86.1290 55.4395 21.5775 H 1 OKA 0.0454
|
| 84 |
+
72 H15 88.2911 57.4085 21.9697 H 1 OKA 0.0475
|
| 85 |
+
73 H16 88.1353 54.7782 20.4277 H 1 OKA 0.0722
|
| 86 |
+
74 H17 90.0306 57.0666 20.0697 H 1 OKA 0.0311
|
| 87 |
+
75 H18 89.3178 55.9369 18.8687 H 1 OKA 0.0311
|
| 88 |
+
76 H19 91.9128 55.6818 20.2480 H 1 OKA 0.0319
|
| 89 |
+
77 H20 91.1922 54.5432 19.0601 H 1 OKA 0.0319
|
| 90 |
+
78 H21 92.1563 54.7136 22.4856 H 1 OKA 0.0318
|
| 91 |
+
79 H22 92.5352 53.3061 21.4359 H 1 OKA 0.0318
|
| 92 |
+
80 H23 90.5537 53.3000 23.8453 H 1 OKA 0.0293
|
| 93 |
+
81 H24 92.1572 52.4918 23.7988 H 1 OKA 0.0293
|
| 94 |
+
82 H25 91.4028 51.0562 21.8927 H 1 OKA 0.0627
|
| 95 |
+
83 H26 88.7837 52.5630 22.2288 H 1 OKA 0.0677
|
| 96 |
+
84 H27 89.7012 50.2713 20.3750 H 1 OKA 0.0820
|
| 97 |
+
85 H28 89.0261 49.0024 23.8979 H 1 OKA 0.0822
|
| 98 |
+
86 H29 91.1603 48.9261 21.7264 H 1 OKA 0.0647
|
| 99 |
+
87 H30 89.3381 47.2709 21.4010 H 1 OKA 0.0296
|
| 100 |
+
88 H31 89.5447 46.7018 23.0922 H 1 OKA 0.0296
|
| 101 |
+
89 H32 91.8770 45.9203 22.5024 H 1 OKA 0.0324
|
| 102 |
+
90 H33 89.5966 44.8689 20.7052 H 1 OKA 0.0602
|
| 103 |
+
91 H34 88.8349 44.8325 23.0065 H 1 OKA 0.0323
|
| 104 |
+
92 H35 88.2665 42.9759 21.5496 H 1 OKA 0.0270
|
| 105 |
+
93 H36 88.5834 42.3260 23.1940 H 1 OKA 0.0270
|
| 106 |
+
94 H37 89.5978 40.9452 21.3105 H 1 OKA 0.0317
|
| 107 |
+
95 H38 90.7869 41.5157 22.5300 H 1 OKA 0.0317
|
| 108 |
+
96 H39 91.9152 40.6398 20.1233 H 1 OKA 0.0317
|
| 109 |
+
97 H40 92.9319 41.8354 20.9971 H 1 OKA 0.0317
|
| 110 |
+
98 H41 93.4996 41.5021 18.5318 H 1 OKA 0.0268
|
| 111 |
+
99 H42 93.1931 43.1980 19.0387 H 1 OKA 0.0268
|
| 112 |
+
100 H43 91.4293 41.3697 17.3897 H 1 OKA 0.0287
|
| 113 |
+
101 H44 92.1767 42.9360 16.9263 H 1 OKA 0.0287
|
| 114 |
+
102 H45 89.6948 43.0363 17.4970 H 1 OKA 0.0561
|
| 115 |
+
103 H46 90.7463 44.1624 18.4206 H 1 OKA 0.0561
|
| 116 |
+
104 H47 90.9834 44.9089 24.2717 H 1 OKA 0.0233
|
| 117 |
+
105 H48 91.3602 43.2377 23.7316 H 1 OKA 0.0233
|
| 118 |
+
106 H49 89.9510 43.5388 24.8041 H 1 OKA 0.0233
|
| 119 |
+
107 H50 92.2841 47.4685 20.6169 H 1 OKA 0.0233
|
| 120 |
+
108 H51 90.9849 46.6647 19.6722 H 1 OKA 0.0233
|
| 121 |
+
109 H52 92.4751 45.7583 20.1018 H 1 OKA 0.0233
|
| 122 |
+
110 H53 86.5408 49.6820 21.3231 H 1 OKA 0.0077
|
| 123 |
+
111 H54 86.8922 48.6993 22.8942 H 1 OKA 0.0077
|
| 124 |
+
112 H55 85.2805 58.4264 20.9174 H 1 OKA 0.0253
|
| 125 |
+
113 H56 84.1886 58.6955 22.3181 H 1 OKA 0.0253
|
| 126 |
+
114 H57 84.0857 57.1672 21.3797 H 1 OKA 0.0253
|
| 127 |
+
115 H58 82.6793 56.9753 27.8044 H 1 OKA 0.0651
|
| 128 |
+
116 H59 81.8899 57.4114 26.2509 H 1 OKA 0.0651
|
| 129 |
+
117 H60 82.9896 58.5797 27.0586 H 1 OKA 0.0651
|
| 130 |
+
118 H61 83.0034 50.6611 22.5440 H 1 OKA 0.0249
|
| 131 |
+
119 H62 83.7299 50.0129 24.0534 H 1 OKA 0.0249
|
| 132 |
+
120 H63 84.6680 49.9865 22.5218 H 1 OKA 0.0249
|
| 133 |
+
121 H64 82.7097 52.6298 23.5531 H 1 OKA 0.2089
|
| 134 |
+
122 H65 86.9296 56.8871 27.5941 H 1 OKA 0.2080
|
| 135 |
+
123 H66 87.1739 51.5459 20.5480 H 1 OKA 0.2138
|
| 136 |
+
124 H67 91.9622 49.1547 23.8260 H 1 OKA 0.2102
|
| 137 |
+
@<TRIPOS>BOND
|
| 138 |
+
1 1 2 1
|
| 139 |
+
2 1 45 ar
|
| 140 |
+
3 1 46 ar
|
| 141 |
+
4 2 3 1
|
| 142 |
+
5 2 44 1
|
| 143 |
+
6 2 47 1
|
| 144 |
+
7 3 4 1
|
| 145 |
+
8 4 5 1
|
| 146 |
+
9 4 48 1
|
| 147 |
+
10 5 6 1
|
| 148 |
+
11 6 7 1
|
| 149 |
+
12 7 8 1
|
| 150 |
+
13 7 49 1
|
| 151 |
+
14 8 9 1
|
| 152 |
+
15 8 48 1
|
| 153 |
+
16 8 50 1
|
| 154 |
+
17 9 10 2
|
| 155 |
+
18 10 11 1
|
| 156 |
+
19 10 43 1
|
| 157 |
+
20 11 12 1
|
| 158 |
+
21 12 13 1
|
| 159 |
+
22 12 50 1
|
| 160 |
+
23 13 14 1
|
| 161 |
+
24 13 42 1
|
| 162 |
+
25 14 15 2
|
| 163 |
+
26 15 16 1
|
| 164 |
+
27 16 17 1
|
| 165 |
+
28 16 51 1
|
| 166 |
+
29 17 18 1
|
| 167 |
+
30 18 19 1
|
| 168 |
+
31 19 20 1
|
| 169 |
+
32 19 51 1
|
| 170 |
+
33 19 52 1
|
| 171 |
+
34 20 21 1
|
| 172 |
+
35 21 22 1
|
| 173 |
+
36 22 23 1
|
| 174 |
+
37 22 53 1
|
| 175 |
+
38 23 24 1
|
| 176 |
+
39 23 52 1
|
| 177 |
+
40 24 25 1
|
| 178 |
+
41 24 54 1
|
| 179 |
+
42 25 26 1
|
| 180 |
+
43 25 41 2
|
| 181 |
+
44 26 27 1
|
| 182 |
+
45 26 53 1
|
| 183 |
+
46 27 28 1
|
| 184 |
+
47 27 55 1
|
| 185 |
+
48 28 29 1
|
| 186 |
+
49 29 30 1
|
| 187 |
+
50 29 40 1
|
| 188 |
+
51 30 31 1
|
| 189 |
+
52 30 56 1
|
| 190 |
+
53 31 32 1
|
| 191 |
+
54 31 39 1
|
| 192 |
+
55 32 33 1
|
| 193 |
+
56 33 34 1
|
| 194 |
+
57 34 35 1
|
| 195 |
+
58 34 56 1
|
| 196 |
+
59 34 57 1
|
| 197 |
+
60 35 36 1
|
| 198 |
+
61 36 37 1
|
| 199 |
+
62 37 38 1
|
| 200 |
+
63 38 57 1
|
| 201 |
+
64 3 58 1
|
| 202 |
+
65 3 59 1
|
| 203 |
+
66 4 60 1
|
| 204 |
+
67 5 61 1
|
| 205 |
+
68 5 62 1
|
| 206 |
+
69 6 63 1
|
| 207 |
+
70 6 64 1
|
| 208 |
+
71 7 65 1
|
| 209 |
+
72 9 66 1
|
| 210 |
+
73 11 67 1
|
| 211 |
+
74 11 68 1
|
| 212 |
+
75 12 69 1
|
| 213 |
+
76 13 70 1
|
| 214 |
+
77 14 71 1
|
| 215 |
+
78 15 72 1
|
| 216 |
+
79 16 73 1
|
| 217 |
+
80 17 74 1
|
| 218 |
+
81 17 75 1
|
| 219 |
+
82 18 76 1
|
| 220 |
+
83 18 77 1
|
| 221 |
+
84 20 78 1
|
| 222 |
+
85 20 79 1
|
| 223 |
+
86 21 80 1
|
| 224 |
+
87 21 81 1
|
| 225 |
+
88 22 82 1
|
| 226 |
+
89 23 83 1
|
| 227 |
+
90 24 84 1
|
| 228 |
+
91 26 85 1
|
| 229 |
+
92 27 86 1
|
| 230 |
+
93 28 87 1
|
| 231 |
+
94 28 88 1
|
| 232 |
+
95 29 89 1
|
| 233 |
+
96 30 90 1
|
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@<TRIPOS>SUBSTRUCTURE
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1 OKA 1
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|
1jk7/1jk7_ligand.sdf
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| 193 |
+
3 58 1 0 0 0
|
| 194 |
+
3 59 1 0 0 0
|
| 195 |
+
4 60 1 0 0 0
|
| 196 |
+
5 61 1 0 0 0
|
| 197 |
+
5 62 1 0 0 0
|
| 198 |
+
6 63 1 0 0 0
|
| 199 |
+
6 64 1 0 0 0
|
| 200 |
+
7 65 1 0 0 0
|
| 201 |
+
9 66 1 0 0 0
|
| 202 |
+
11 67 1 0 0 0
|
| 203 |
+
11 68 1 0 0 0
|
| 204 |
+
12 69 1 0 0 0
|
| 205 |
+
13 70 1 0 0 0
|
| 206 |
+
14 71 1 0 0 0
|
| 207 |
+
15 72 1 0 0 0
|
| 208 |
+
16 73 1 0 0 0
|
| 209 |
+
17 74 1 0 0 0
|
| 210 |
+
17 75 1 0 0 0
|
| 211 |
+
18 76 1 0 0 0
|
| 212 |
+
18 77 1 0 0 0
|
| 213 |
+
20 78 1 0 0 0
|
| 214 |
+
20 79 1 0 0 0
|
| 215 |
+
21 80 1 0 0 0
|
| 216 |
+
21 81 1 0 0 0
|
| 217 |
+
22 82 1 0 0 0
|
| 218 |
+
23 83 1 0 0 0
|
| 219 |
+
24 84 1 0 0 0
|
| 220 |
+
26 85 1 0 0 0
|
| 221 |
+
27 86 1 0 0 0
|
| 222 |
+
28 87 1 0 0 0
|
| 223 |
+
28 88 1 0 0 0
|
| 224 |
+
29 89 1 0 0 0
|
| 225 |
+
30 90 1 0 0 0
|
| 226 |
+
31 91 1 0 0 0
|
| 227 |
+
32 92 1 0 0 0
|
| 228 |
+
32 93 1 0 0 0
|
| 229 |
+
33 94 1 0 0 0
|
| 230 |
+
33 95 1 0 0 0
|
| 231 |
+
35 96 1 0 0 0
|
| 232 |
+
35 97 1 0 0 0
|
| 233 |
+
36 98 1 0 0 0
|
| 234 |
+
36 99 1 0 0 0
|
| 235 |
+
37100 1 0 0 0
|
| 236 |
+
37101 1 0 0 0
|
| 237 |
+
38102 1 0 0 0
|
| 238 |
+
38103 1 0 0 0
|
| 239 |
+
39104 1 0 0 0
|
| 240 |
+
39105 1 0 0 0
|
| 241 |
+
39106 1 0 0 0
|
| 242 |
+
40107 1 0 0 0
|
| 243 |
+
40108 1 0 0 0
|
| 244 |
+
40109 1 0 0 0
|
| 245 |
+
41110 1 0 0 0
|
| 246 |
+
41111 1 0 0 0
|
| 247 |
+
42112 1 0 0 0
|
| 248 |
+
42113 1 0 0 0
|
| 249 |
+
42114 1 0 0 0
|
| 250 |
+
43115 1 0 0 0
|
| 251 |
+
43116 1 0 0 0
|
| 252 |
+
43117 1 0 0 0
|
| 253 |
+
44118 1 0 0 0
|
| 254 |
+
44119 1 0 0 0
|
| 255 |
+
44120 1 0 0 0
|
| 256 |
+
45121 1 0 0 0
|
| 257 |
+
47122 1 0 0 0
|
| 258 |
+
49123 1 0 0 0
|
| 259 |
+
54124 1 0 0 0
|
| 260 |
+
55125 1 0 0 0
|
| 261 |
+
M END
|
| 262 |
+
$$$$
|
1jk7/1jk7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jk7/1jk7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jpl/1jpl_ligand.mol2
ADDED
|
@@ -0,0 +1,270 @@
|
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|
|
|
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|
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|
|
|
|
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|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1jpl_ligand
|
| 7 |
+
127 127 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 58.5760 53.1330 23.4270 N.4 1 SER 0.2396
|
| 14 |
+
2 CA 58.8110 51.9560 24.2570 C.3 1 SER 0.0885
|
| 15 |
+
3 C 57.5330 51.1390 24.4750 C.2 1 SER 0.2291
|
| 16 |
+
4 O 56.7980 51.3600 25.4460 O.2 1 SER -0.3906
|
| 17 |
+
5 CB 59.3910 52.3750 25.6140 C.3 1 SER 0.1041
|
| 18 |
+
6 OG 59.7310 51.2480 26.4070 O.3 1 SER -0.3870
|
| 19 |
+
7 N 57.2760 50.2110 23.5540 N.am 1 ASP -0.2594
|
| 20 |
+
8 CA 56.1220 49.3060 23.6080 C.3 1 ASP 0.1424
|
| 21 |
+
9 C 56.0990 48.4940 22.3190 C.2 1 ASP 0.2056
|
| 22 |
+
10 O 56.4960 48.9930 21.2670 O.2 1 ASP -0.3943
|
| 23 |
+
11 CB 54.7970 50.0720 23.7440 C.3 1 ASP 0.0406
|
| 24 |
+
12 CG 53.6130 49.1490 24.0510 C.2 1 ASP 0.0393
|
| 25 |
+
13 OD1 53.8390 47.9500 24.3290 O.co2 1 ASP -0.5688
|
| 26 |
+
14 OD2 52.4550 49.6220 24.0240 O.co2 1 ASP -0.5688
|
| 27 |
+
15 N 55.6490 47.2450 22.3970 N.am 1 GLU -0.2635
|
| 28 |
+
16 CA 55.5880 46.4100 21.2070 C.3 1 GLU 0.1325
|
| 29 |
+
17 C 54.2920 46.6500 20.4360 C.2 1 GLU 0.2041
|
| 30 |
+
18 O 53.4050 47.3670 20.9040 O.2 1 GLU -0.3944
|
| 31 |
+
19 CB 55.7390 44.9250 21.5740 C.3 1 GLU -0.0008
|
| 32 |
+
20 CG 54.7620 44.3820 22.6060 C.3 1 GLU 0.0044
|
| 33 |
+
21 CD 55.0770 42.9300 22.9920 C.2 1 GLU 0.0350
|
| 34 |
+
22 OE1 56.2320 42.6640 23.4010 O.co2 1 GLU -0.5690
|
| 35 |
+
23 OE2 54.1810 42.0570 22.8910 O.co2 1 GLU -0.5690
|
| 36 |
+
24 N 54.1990 46.0720 19.2420 N.am 1 ASP -0.2622
|
| 37 |
+
25 CA 53.0100 46.2280 18.4130 C.3 1 ASP 0.1423
|
| 38 |
+
26 C 51.9650 45.2330 18.8740 C.2 1 ASP 0.2056
|
| 39 |
+
27 O 52.3030 44.2030 19.4550 O.2 1 ASP -0.3943
|
| 40 |
+
28 CB 53.3360 45.9480 16.9420 C.3 1 ASP 0.0406
|
| 41 |
+
29 CG 54.4600 46.8180 16.4120 C.2 1 ASP 0.0393
|
| 42 |
+
30 OD1 54.3050 48.0620 16.4140 O.co2 1 ASP -0.5688
|
| 43 |
+
31 OD2 55.4970 46.2530 15.9940 O.co2 1 ASP -0.5688
|
| 44 |
+
32 N 50.6990 45.5420 18.6150 N.am 1 LEU -0.2636
|
| 45 |
+
33 CA 49.6090 44.6470 18.9830 C.3 1 LEU 0.1312
|
| 46 |
+
34 C 49.8600 43.2610 18.3700 C.2 1 LEU 0.2039
|
| 47 |
+
35 O 50.2370 43.1440 17.2020 O.2 1 LEU -0.3944
|
| 48 |
+
36 CB 48.2810 45.2220 18.4880 C.3 1 LEU -0.0101
|
| 49 |
+
37 CG 47.0050 44.4030 18.6980 C.3 1 LEU -0.0425
|
| 50 |
+
38 CD1 46.8700 43.9900 20.1490 C.3 1 LEU -0.0625
|
| 51 |
+
39 CD2 45.8060 45.2300 18.2650 C.3 1 LEU -0.0625
|
| 52 |
+
40 N 49.6600 42.2180 19.1730 N.am 1 LEU -0.2637
|
| 53 |
+
41 CA 49.8690 40.8380 18.7390 C.3 1 LEU 0.1312
|
| 54 |
+
42 C 48.7500 40.3640 17.8250 C.2 1 LEU 0.2040
|
| 55 |
+
43 O 47.8380 39.6680 18.2740 O.2 1 LEU -0.3944
|
| 56 |
+
44 CB 49.9410 39.9050 19.9540 C.3 1 LEU -0.0101
|
| 57 |
+
45 CG 50.1320 38.4090 19.6760 C.3 1 LEU -0.0425
|
| 58 |
+
46 CD1 51.5740 38.1600 19.2660 C.3 1 LEU -0.0625
|
| 59 |
+
47 CD2 49.7930 37.5890 20.9170 C.3 1 LEU -0.0625
|
| 60 |
+
48 N 48.8180 40.7260 16.5470 N.am 1 HIS -0.2619
|
| 61 |
+
49 CA 47.7830 40.3130 15.6110 C.3 1 HIS 0.1421
|
| 62 |
+
50 C 47.7220 38.7960 15.4710 C.2 1 HIS 0.2055
|
| 63 |
+
51 O 48.6490 38.1630 14.9610 O.2 1 HIS -0.3942
|
| 64 |
+
52 CB 47.9920 40.9770 14.2440 C.3 1 HIS 0.0427
|
| 65 |
+
53 CG 47.7100 42.4500 14.2470 C.2 1 HIS 0.0561
|
| 66 |
+
54 ND1 48.5600 43.3720 14.8240 N.pl3 1 HIS -0.2623
|
| 67 |
+
55 CD2 46.6510 43.1570 13.7820 C.2 1 HIS -0.0276
|
| 68 |
+
56 CE1 48.0360 44.5820 14.7150 C.2 1 HIS 0.0875
|
| 69 |
+
57 NE2 46.8780 44.4790 14.0870 N.2 1 HIS -0.3437
|
| 70 |
+
58 N 46.6160 38.2300 15.9490 N.am 1 ILE -0.2691
|
| 71 |
+
59 CA 46.3760 36.7920 15.9130 C.3 1 ILE 0.0969
|
| 72 |
+
60 C 45.5280 36.4070 14.6970 C.2 1 ILE 0.0604
|
| 73 |
+
61 O 45.1790 37.3210 13.9170 O.co2 1 ILE -0.5666
|
| 74 |
+
62 CB 45.6660 36.3290 17.2170 C.3 1 ILE -0.0092
|
| 75 |
+
63 CG1 44.4360 37.1940 17.4990 C.3 1 ILE -0.0497
|
| 76 |
+
64 CG2 46.6070 36.4580 18.3930 C.3 1 ILE -0.0588
|
| 77 |
+
65 CD1 43.2190 36.8030 16.7240 C.3 1 ILE -0.0649
|
| 78 |
+
66 OXT 45.2250 35.2050 14.5320 O.co2 1 ILE -0.5666
|
| 79 |
+
67 H1 59.4397 53.6393 23.3097 H 1 SER 0.2016
|
| 80 |
+
68 H2 57.8956 53.7282 23.8729 H 1 SER 0.2016
|
| 81 |
+
69 H3 58.2305 52.8446 22.5251 H 1 SER 0.2016
|
| 82 |
+
70 H4 59.5445 51.3167 23.7440 H 1 SER 0.1122
|
| 83 |
+
71 H5 58.6435 52.9771 26.1513 H 1 SER 0.0640
|
| 84 |
+
72 H6 60.2951 52.9784 25.4449 H 1 SER 0.0640
|
| 85 |
+
73 H7 58.9534 50.7245 26.5613 H 1 SER 0.2099
|
| 86 |
+
74 H8 57.9056 50.1264 22.7817 H 1 ASP 0.1886
|
| 87 |
+
75 H9 56.2334 48.6310 24.4694 H 1 ASP 0.0819
|
| 88 |
+
76 H10 54.5967 50.6002 22.8002 H 1 ASP 0.0478
|
| 89 |
+
77 H11 54.8947 50.8033 24.5599 H 1 ASP 0.0478
|
| 90 |
+
78 H12 55.3510 46.8778 23.2781 H 1 GLU 0.1883
|
| 91 |
+
79 H13 56.4286 46.6867 20.5537 H 1 GLU 0.0801
|
| 92 |
+
80 H14 56.7562 44.7787 21.9663 H 1 GLU 0.0330
|
| 93 |
+
81 H15 55.6134 44.3377 20.6524 H 1 GLU 0.0330
|
| 94 |
+
82 H16 53.7451 44.4254 22.1889 H 1 GLU 0.0433
|
| 95 |
+
83 H17 54.8151 45.0084 23.5087 H 1 GLU 0.0433
|
| 96 |
+
84 H18 54.9609 45.5185 18.9056 H 1 ASP 0.1884
|
| 97 |
+
85 H19 52.6229 47.2526 18.5150 H 1 ASP 0.0819
|
| 98 |
+
86 H20 52.4340 46.1346 16.3406 H 1 ASP 0.0478
|
| 99 |
+
87 H21 53.6315 44.8931 16.8423 H 1 ASP 0.0478
|
| 100 |
+
88 H22 50.4896 46.4065 18.1581 H 1 LEU 0.1883
|
| 101 |
+
89 H23 49.5717 44.5533 20.0784 H 1 LEU 0.0800
|
| 102 |
+
90 H24 48.3837 45.3906 17.4059 H 1 LEU 0.0315
|
| 103 |
+
91 H25 48.1351 46.1861 18.9971 H 1 LEU 0.0315
|
| 104 |
+
92 H26 47.0564 43.4963 18.0773 H 1 LEU 0.0298
|
| 105 |
+
93 H27 45.9485 43.4035 20.2790 H 1 LEU 0.0232
|
| 106 |
+
94 H28 46.8258 44.8877 20.7832 H 1 LEU 0.0232
|
| 107 |
+
95 H29 47.7375 43.3788 20.4385 H 1 LEU 0.0232
|
| 108 |
+
96 H30 45.9222 45.5199 17.2103 H 1 LEU 0.0232
|
| 109 |
+
97 H31 45.7395 46.1338 18.8885 H 1 LEU 0.0232
|
| 110 |
+
98 H32 44.8884 44.6350 18.3827 H 1 LEU 0.0232
|
| 111 |
+
99 H33 49.3546 42.3854 20.1104 H 1 LEU 0.1883
|
| 112 |
+
100 H34 50.8206 40.7857 18.1898 H 1 LEU 0.0800
|
| 113 |
+
101 H35 49.0027 40.0203 20.5163 H 1 LEU 0.0315
|
| 114 |
+
102 H36 50.7849 40.2366 20.5768 H 1 LEU 0.0315
|
| 115 |
+
103 H37 49.4649 38.1068 18.8552 H 1 LEU 0.0298
|
| 116 |
+
104 H38 51.7181 37.0882 19.0649 H 1 LEU 0.0232
|
| 117 |
+
105 H39 52.2457 38.4742 20.0784 H 1 LEU 0.0232
|
| 118 |
+
106 H40 51.8019 38.7373 18.3578 H 1 LEU 0.0232
|
| 119 |
+
107 H41 48.7481 37.7758 21.2057 H 1 LEU 0.0232
|
| 120 |
+
108 H42 50.4592 37.8805 21.7424 H 1 LEU 0.0232
|
| 121 |
+
109 H43 49.9271 36.5195 20.6977 H 1 LEU 0.0232
|
| 122 |
+
110 H44 49.5837 41.2844 16.2279 H 1 HIS 0.1885
|
| 123 |
+
111 H45 46.8153 40.6526 16.0088 H 1 HIS 0.0824
|
| 124 |
+
112 H46 47.3220 40.4954 13.5165 H 1 HIS 0.0491
|
| 125 |
+
113 H47 49.0372 40.8229 13.9379 H 1 HIS 0.0491
|
| 126 |
+
114 H48 49.4620 43.1522 15.2701 H 1 HIS 0.2386
|
| 127 |
+
115 H49 45.7824 42.7536 13.2636 H 1 HIS 0.0324
|
| 128 |
+
116 H50 48.4829 45.5054 15.0805 H 1 HIS 0.1149
|
| 129 |
+
117 H51 45.9159 38.8193 16.3522 H 1 ILE 0.1876
|
| 130 |
+
118 H52 47.3464 36.2793 15.8393 H 1 ILE 0.0729
|
| 131 |
+
119 H53 45.3578 35.2791 17.1047 H 1 ILE 0.0338
|
| 132 |
+
120 H54 44.6832 38.2364 17.2495 H 1 ILE 0.0267
|
| 133 |
+
121 H55 44.2006 37.1194 18.5709 H 1 ILE 0.0267
|
| 134 |
+
122 H56 47.5023 35.8441 18.2153 H 1 ILE 0.0234
|
| 135 |
+
123 H57 46.1013 36.1129 19.3069 H 1 ILE 0.0234
|
| 136 |
+
124 H58 46.9023 37.5108 18.5126 H 1 ILE 0.0234
|
| 137 |
+
125 H59 42.3866 37.4727 16.9861 H 1 ILE 0.0230
|
| 138 |
+
126 H60 42.9461 35.7658 16.9685 H 1 ILE 0.0230
|
| 139 |
+
127 H61 43.4287 36.8829 15.6471 H 1 ILE 0.0230
|
| 140 |
+
@<TRIPOS>BOND
|
| 141 |
+
1 1 2 1
|
| 142 |
+
2 2 3 1
|
| 143 |
+
3 2 5 1
|
| 144 |
+
4 3 4 2
|
| 145 |
+
5 3 7 am
|
| 146 |
+
6 5 6 1
|
| 147 |
+
7 7 8 1
|
| 148 |
+
8 8 9 1
|
| 149 |
+
9 8 11 1
|
| 150 |
+
10 9 10 2
|
| 151 |
+
11 9 15 am
|
| 152 |
+
12 11 12 1
|
| 153 |
+
13 12 13 ar
|
| 154 |
+
14 12 14 ar
|
| 155 |
+
15 15 16 1
|
| 156 |
+
16 16 17 1
|
| 157 |
+
17 16 19 1
|
| 158 |
+
18 17 18 2
|
| 159 |
+
19 17 24 am
|
| 160 |
+
20 19 20 1
|
| 161 |
+
21 20 21 1
|
| 162 |
+
22 21 22 ar
|
| 163 |
+
23 21 23 ar
|
| 164 |
+
24 24 25 1
|
| 165 |
+
25 25 26 1
|
| 166 |
+
26 25 28 1
|
| 167 |
+
27 26 27 2
|
| 168 |
+
28 26 32 am
|
| 169 |
+
29 28 29 1
|
| 170 |
+
30 29 30 ar
|
| 171 |
+
31 29 31 ar
|
| 172 |
+
32 32 33 1
|
| 173 |
+
33 33 34 1
|
| 174 |
+
34 33 36 1
|
| 175 |
+
35 34 35 2
|
| 176 |
+
36 34 40 am
|
| 177 |
+
37 36 37 1
|
| 178 |
+
38 37 38 1
|
| 179 |
+
39 37 39 1
|
| 180 |
+
40 40 41 1
|
| 181 |
+
41 41 42 1
|
| 182 |
+
42 41 44 1
|
| 183 |
+
43 42 43 2
|
| 184 |
+
44 42 48 am
|
| 185 |
+
45 44 45 1
|
| 186 |
+
46 45 46 1
|
| 187 |
+
47 45 47 1
|
| 188 |
+
48 48 49 1
|
| 189 |
+
49 49 50 1
|
| 190 |
+
50 49 52 1
|
| 191 |
+
51 50 51 2
|
| 192 |
+
52 50 58 am
|
| 193 |
+
53 52 53 1
|
| 194 |
+
54 53 54 1
|
| 195 |
+
55 53 55 2
|
| 196 |
+
56 54 56 1
|
| 197 |
+
57 55 57 1
|
| 198 |
+
58 56 57 2
|
| 199 |
+
59 58 59 1
|
| 200 |
+
60 59 60 1
|
| 201 |
+
61 59 62 1
|
| 202 |
+
62 60 61 ar
|
| 203 |
+
63 60 66 ar
|
| 204 |
+
64 62 63 1
|
| 205 |
+
65 62 64 1
|
| 206 |
+
66 63 65 1
|
| 207 |
+
67 1 67 1
|
| 208 |
+
68 1 68 1
|
| 209 |
+
69 1 69 1
|
| 210 |
+
70 2 70 1
|
| 211 |
+
71 5 71 1
|
| 212 |
+
72 5 72 1
|
| 213 |
+
73 6 73 1
|
| 214 |
+
74 7 74 1
|
| 215 |
+
75 8 75 1
|
| 216 |
+
76 11 76 1
|
| 217 |
+
77 11 77 1
|
| 218 |
+
78 15 78 1
|
| 219 |
+
79 16 79 1
|
| 220 |
+
80 19 80 1
|
| 221 |
+
81 19 81 1
|
| 222 |
+
82 20 82 1
|
| 223 |
+
83 20 83 1
|
| 224 |
+
84 24 84 1
|
| 225 |
+
85 25 85 1
|
| 226 |
+
86 28 86 1
|
| 227 |
+
87 28 87 1
|
| 228 |
+
88 32 88 1
|
| 229 |
+
89 33 89 1
|
| 230 |
+
90 36 90 1
|
| 231 |
+
91 36 91 1
|
| 232 |
+
92 37 92 1
|
| 233 |
+
93 38 93 1
|
| 234 |
+
94 38 94 1
|
| 235 |
+
95 38 95 1
|
| 236 |
+
96 39 96 1
|
| 237 |
+
97 39 97 1
|
| 238 |
+
98 39 98 1
|
| 239 |
+
99 40 99 1
|
| 240 |
+
100 41 100 1
|
| 241 |
+
101 44 101 1
|
| 242 |
+
102 44 102 1
|
| 243 |
+
103 45 103 1
|
| 244 |
+
104 46 104 1
|
| 245 |
+
105 46 105 1
|
| 246 |
+
106 46 106 1
|
| 247 |
+
107 47 107 1
|
| 248 |
+
108 47 108 1
|
| 249 |
+
109 47 109 1
|
| 250 |
+
110 48 110 1
|
| 251 |
+
111 49 111 1
|
| 252 |
+
112 52 112 1
|
| 253 |
+
113 52 113 1
|
| 254 |
+
114 54 114 1
|
| 255 |
+
115 55 115 1
|
| 256 |
+
116 56 116 1
|
| 257 |
+
117 58 117 1
|
| 258 |
+
118 59 118 1
|
| 259 |
+
119 62 119 1
|
| 260 |
+
120 63 120 1
|
| 261 |
+
121 63 121 1
|
| 262 |
+
122 64 122 1
|
| 263 |
+
123 64 123 1
|
| 264 |
+
124 64 124 1
|
| 265 |
+
125 65 125 1
|
| 266 |
+
126 65 126 1
|
| 267 |
+
127 65 127 1
|
| 268 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 269 |
+
1 SER 1
|
| 270 |
+
|
1jpl/1jpl_ligand.sdf
ADDED
|
@@ -0,0 +1,266 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1jpl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
130130 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
58.5760 53.1330 23.4270 N 0 3 0 0 0
|
| 6 |
+
58.8110 51.9560 24.2570 C 0 0 0 0 0
|
| 7 |
+
57.5330 51.1390 24.4750 C 0 0 0 0 0
|
| 8 |
+
56.7980 51.3600 25.4460 O 0 0 0 0 0
|
| 9 |
+
59.3910 52.3750 25.6140 C 0 0 0 0 0
|
| 10 |
+
59.7310 51.2480 26.4070 O 0 0 0 0 0
|
| 11 |
+
57.2760 50.2110 23.5540 N 0 0 0 0 0
|
| 12 |
+
56.1220 49.3060 23.6080 C 0 0 0 0 0
|
| 13 |
+
56.0990 48.4940 22.3190 C 0 0 0 0 0
|
| 14 |
+
56.4960 48.9930 21.2670 O 0 0 0 0 0
|
| 15 |
+
54.7970 50.0720 23.7440 C 0 0 0 0 0
|
| 16 |
+
53.6130 49.1490 24.0510 C 0 0 0 0 0
|
| 17 |
+
53.8390 47.9500 24.3290 O 0 0 0 0 0
|
| 18 |
+
52.4550 49.6220 24.0240 O 0 0 0 0 0
|
| 19 |
+
55.6490 47.2450 22.3970 N 0 0 0 0 0
|
| 20 |
+
55.5880 46.4100 21.2070 C 0 0 0 0 0
|
| 21 |
+
54.2920 46.6500 20.4360 C 0 0 0 0 0
|
| 22 |
+
53.4050 47.3670 20.9040 O 0 0 0 0 0
|
| 23 |
+
55.7390 44.9250 21.5740 C 0 0 0 0 0
|
| 24 |
+
54.7620 44.3820 22.6060 C 0 0 0 0 0
|
| 25 |
+
55.0770 42.9300 22.9920 C 0 0 0 0 0
|
| 26 |
+
56.2320 42.6640 23.4010 O 0 0 0 0 0
|
| 27 |
+
54.1810 42.0570 22.8910 O 0 0 0 0 0
|
| 28 |
+
54.1990 46.0720 19.2420 N 0 0 0 0 0
|
| 29 |
+
53.0100 46.2280 18.4130 C 0 0 0 0 0
|
| 30 |
+
51.9650 45.2330 18.8740 C 0 0 0 0 0
|
| 31 |
+
52.3030 44.2030 19.4550 O 0 0 0 0 0
|
| 32 |
+
53.3360 45.9480 16.9420 C 0 0 0 0 0
|
| 33 |
+
54.4600 46.8180 16.4120 C 0 0 0 0 0
|
| 34 |
+
54.3050 48.0620 16.4140 O 0 0 0 0 0
|
| 35 |
+
55.4970 46.2530 15.9940 O 0 0 0 0 0
|
| 36 |
+
50.6990 45.5420 18.6150 N 0 0 0 0 0
|
| 37 |
+
49.6090 44.6470 18.9830 C 0 0 0 0 0
|
| 38 |
+
49.8600 43.2610 18.3700 C 0 0 0 0 0
|
| 39 |
+
50.2370 43.1440 17.2020 O 0 0 0 0 0
|
| 40 |
+
48.2810 45.2220 18.4880 C 0 0 0 0 0
|
| 41 |
+
47.0050 44.4030 18.6980 C 0 0 0 0 0
|
| 42 |
+
46.8700 43.9900 20.1490 C 0 0 0 0 0
|
| 43 |
+
45.8060 45.2300 18.2650 C 0 0 0 0 0
|
| 44 |
+
49.6600 42.2180 19.1730 N 0 0 0 0 0
|
| 45 |
+
49.8690 40.8380 18.7390 C 0 0 0 0 0
|
| 46 |
+
48.7500 40.3640 17.8250 C 0 0 0 0 0
|
| 47 |
+
47.8380 39.6680 18.2740 O 0 0 0 0 0
|
| 48 |
+
49.9410 39.9050 19.9540 C 0 0 0 0 0
|
| 49 |
+
50.1320 38.4090 19.6760 C 0 0 0 0 0
|
| 50 |
+
51.5740 38.1600 19.2660 C 0 0 0 0 0
|
| 51 |
+
49.7930 37.5890 20.9170 C 0 0 0 0 0
|
| 52 |
+
48.8180 40.7260 16.5470 N 0 0 0 0 0
|
| 53 |
+
47.7830 40.3130 15.6110 C 0 0 0 0 0
|
| 54 |
+
47.7220 38.7960 15.4710 C 0 0 0 0 0
|
| 55 |
+
48.6490 38.1630 14.9610 O 0 0 0 0 0
|
| 56 |
+
47.9920 40.9770 14.2440 C 0 0 0 0 0
|
| 57 |
+
47.7100 42.4500 14.2470 C 0 0 0 0 0
|
| 58 |
+
48.5600 43.3720 14.8240 N 0 0 0 0 0
|
| 59 |
+
46.6510 43.1570 13.7820 C 0 0 0 0 0
|
| 60 |
+
48.0360 44.5820 14.7150 C 0 0 0 0 0
|
| 61 |
+
46.8780 44.4790 14.0870 N 0 0 0 0 0
|
| 62 |
+
46.6160 38.2300 15.9490 N 0 0 0 0 0
|
| 63 |
+
46.3760 36.7920 15.9130 C 0 0 0 0 0
|
| 64 |
+
45.5280 36.4070 14.6970 C 0 0 0 0 0
|
| 65 |
+
45.1790 37.3210 13.9170 O 0 0 0 0 0
|
| 66 |
+
45.6660 36.3290 17.2170 C 0 0 0 0 0
|
| 67 |
+
44.4360 37.1940 17.4990 C 0 0 0 0 0
|
| 68 |
+
46.6070 36.4580 18.3930 C 0 0 0 0 0
|
| 69 |
+
43.2190 36.8030 16.7240 C 0 0 0 0 0
|
| 70 |
+
45.2250 35.2050 14.5320 O 0 0 0 0 0
|
| 71 |
+
58.1908 52.8424 22.5283 H 0 0 0 0 0
|
| 72 |
+
57.9159 53.7526 23.8969 H 0 0 0 0 0
|
| 73 |
+
59.4576 53.6238 23.2777 H 0 0 0 0 0
|
| 74 |
+
59.5242 51.3242 23.7275 H 0 0 0 0 0
|
| 75 |
+
58.6377 52.9560 26.1460 H 0 0 0 0 0
|
| 76 |
+
60.2953 52.9572 25.4371 H 0 0 0 0 0
|
| 77 |
+
60.0897 51.5452 27.2464 H 0 0 0 0 0
|
| 78 |
+
57.9182 50.1247 22.7663 H 0 0 0 0 0
|
| 79 |
+
56.2224 48.6643 24.4834 H 0 0 0 0 0
|
| 80 |
+
54.5977 50.5695 22.7949 H 0 0 0 0 0
|
| 81 |
+
54.8985 50.7745 24.5712 H 0 0 0 0 0
|
| 82 |
+
54.7846 47.7877 24.2958 H 0 0 0 0 0
|
| 83 |
+
55.3450 46.8704 23.2957 H 0 0 0 0 0
|
| 84 |
+
56.4200 46.6860 20.5592 H 0 0 0 0 0
|
| 85 |
+
56.7317 44.8203 22.0118 H 0 0 0 0 0
|
| 86 |
+
55.5534 44.3657 20.6570 H 0 0 0 0 0
|
| 87 |
+
53.7615 44.4095 22.1743 H 0 0 0 0 0
|
| 88 |
+
54.8388 44.9964 23.5030 H 0 0 0 0 0
|
| 89 |
+
53.3758 42.4630 22.5617 H 0 0 0 0 0
|
| 90 |
+
54.9761 45.5075 18.8989 H 0 0 0 0 0
|
| 91 |
+
52.6444 47.2506 18.5069 H 0 0 0 0 0
|
| 92 |
+
52.4428 46.1635 16.3557 H 0 0 0 0 0
|
| 93 |
+
53.6535 44.9083 16.8629 H 0 0 0 0 0
|
| 94 |
+
53.4416 48.2752 16.7755 H 0 0 0 0 0
|
| 95 |
+
50.4854 46.4238 18.1490 H 0 0 0 0 0
|
| 96 |
+
49.5613 44.5494 20.0676 H 0 0 0 0 0
|
| 97 |
+
48.3918 45.3035 17.4067 H 0 0 0 0 0
|
| 98 |
+
48.1324 46.1335 19.0670 H 0 0 0 0 0
|
| 99 |
+
47.0551 43.4960 18.0955 H 0 0 0 0 0
|
| 100 |
+
47.7302 43.3845 20.4346 H 0 0 0 0 0
|
| 101 |
+
46.8264 44.8803 20.7763 H 0 0 0 0 0
|
| 102 |
+
45.9566 43.4090 20.2766 H 0 0 0 0 0
|
| 103 |
+
45.7600 46.1410 18.8618 H 0 0 0 0 0
|
| 104 |
+
45.9066 45.4893 17.2111 H 0 0 0 0 0
|
| 105 |
+
44.8944 44.6509 18.4126 H 0 0 0 0 0
|
| 106 |
+
49.3485 42.3888 20.1291 H 0 0 0 0 0
|
| 107 |
+
50.8088 40.8108 18.1876 H 0 0 0 0 0
|
| 108 |
+
48.9761 39.9931 20.4533 H 0 0 0 0 0
|
| 109 |
+
50.8213 40.2171 20.5159 H 0 0 0 0 0
|
| 110 |
+
49.4633 38.1045 18.8709 H 0 0 0 0 0
|
| 111 |
+
51.7986 38.7326 18.3661 H 0 0 0 0 0
|
| 112 |
+
52.2385 38.4718 20.0718 H 0 0 0 0 0
|
| 113 |
+
51.7156 37.0977 19.0671 H 0 0 0 0 0
|
| 114 |
+
50.4482 37.8846 21.7364 H 0 0 0 0 0
|
| 115 |
+
48.7551 37.7686 21.1972 H 0 0 0 0 0
|
| 116 |
+
49.9343 36.5300 20.7010 H 0 0 0 0 0
|
| 117 |
+
49.5990 41.2956 16.2215 H 0 0 0 0 0
|
| 118 |
+
46.8255 40.6431 16.0139 H 0 0 0 0 0
|
| 119 |
+
47.2986 40.5115 13.5435 H 0 0 0 0 0
|
| 120 |
+
49.0388 40.8438 13.9710 H 0 0 0 0 0
|
| 121 |
+
45.7816 42.7532 13.2631 H 0 0 0 0 0
|
| 122 |
+
48.4833 45.5062 15.0809 H 0 0 0 0 0
|
| 123 |
+
45.9019 38.8311 16.3603 H 0 0 0 0 0
|
| 124 |
+
47.3418 36.2929 15.8339 H 0 0 0 0 0
|
| 125 |
+
45.5206 38.1597 14.2355 H 0 0 0 0 0
|
| 126 |
+
45.3648 35.2903 17.0814 H 0 0 0 0 0
|
| 127 |
+
44.6875 38.2140 17.2085 H 0 0 0 0 0
|
| 128 |
+
44.1956 37.0754 18.5555 H 0 0 0 0 0
|
| 129 |
+
47.4862 35.8365 18.2230 H 0 0 0 0 0
|
| 130 |
+
46.9116 37.4990 18.5005 H 0 0 0 0 0
|
| 131 |
+
46.0993 36.1311 19.3005 H 0 0 0 0 0
|
| 132 |
+
43.4281 36.8825 15.6572 H 0 0 0 0 0
|
| 133 |
+
42.9497 35.7752 16.9671 H 0 0 0 0 0
|
| 134 |
+
42.3950 37.4672 16.9845 H 0 0 0 0 0
|
| 135 |
+
1 2 1 0 0 0
|
| 136 |
+
2 3 1 0 0 0
|
| 137 |
+
2 5 1 0 0 0
|
| 138 |
+
3 4 2 0 0 0
|
| 139 |
+
3 7 1 0 0 0
|
| 140 |
+
5 6 1 0 0 0
|
| 141 |
+
7 8 1 0 0 0
|
| 142 |
+
8 9 1 0 0 0
|
| 143 |
+
8 11 1 0 0 0
|
| 144 |
+
9 10 2 0 0 0
|
| 145 |
+
9 15 1 0 0 0
|
| 146 |
+
11 12 1 0 0 0
|
| 147 |
+
12 13 1 0 0 0
|
| 148 |
+
12 14 2 0 0 0
|
| 149 |
+
15 16 1 0 0 0
|
| 150 |
+
16 17 1 0 0 0
|
| 151 |
+
16 19 1 0 0 0
|
| 152 |
+
17 18 2 0 0 0
|
| 153 |
+
17 24 1 0 0 0
|
| 154 |
+
19 20 1 0 0 0
|
| 155 |
+
20 21 1 0 0 0
|
| 156 |
+
21 22 2 0 0 0
|
| 157 |
+
21 23 1 0 0 0
|
| 158 |
+
24 25 1 0 0 0
|
| 159 |
+
25 26 1 0 0 0
|
| 160 |
+
25 28 1 0 0 0
|
| 161 |
+
26 27 2 0 0 0
|
| 162 |
+
26 32 1 0 0 0
|
| 163 |
+
28 29 1 0 0 0
|
| 164 |
+
29 30 1 0 0 0
|
| 165 |
+
29 31 2 0 0 0
|
| 166 |
+
32 33 1 0 0 0
|
| 167 |
+
33 34 1 0 0 0
|
| 168 |
+
33 36 1 0 0 0
|
| 169 |
+
34 35 2 0 0 0
|
| 170 |
+
34 40 1 0 0 0
|
| 171 |
+
36 37 1 0 0 0
|
| 172 |
+
37 38 1 0 0 0
|
| 173 |
+
37 39 1 0 0 0
|
| 174 |
+
40 41 1 0 0 0
|
| 175 |
+
41 42 1 0 0 0
|
| 176 |
+
41 44 1 0 0 0
|
| 177 |
+
42 43 2 0 0 0
|
| 178 |
+
42 48 1 0 0 0
|
| 179 |
+
44 45 1 0 0 0
|
| 180 |
+
45 46 1 0 0 0
|
| 181 |
+
45 47 1 0 0 0
|
| 182 |
+
48 49 1 0 0 0
|
| 183 |
+
49 50 1 0 0 0
|
| 184 |
+
49 52 1 0 0 0
|
| 185 |
+
50 51 2 0 0 0
|
| 186 |
+
50 58 1 0 0 0
|
| 187 |
+
52 53 1 0 0 0
|
| 188 |
+
53 54 4 0 0 0
|
| 189 |
+
53 55 4 0 0 0
|
| 190 |
+
54 56 4 0 0 0
|
| 191 |
+
55 57 4 0 0 0
|
| 192 |
+
56 57 4 0 0 0
|
| 193 |
+
58 59 1 0 0 0
|
| 194 |
+
59 60 1 0 0 0
|
| 195 |
+
59 62 1 0 0 0
|
| 196 |
+
60 61 1 0 0 0
|
| 197 |
+
60 66 2 0 0 0
|
| 198 |
+
62 63 1 0 0 0
|
| 199 |
+
62 64 1 0 0 0
|
| 200 |
+
63 65 1 0 0 0
|
| 201 |
+
1 67 1 0 0 0
|
| 202 |
+
1 68 1 0 0 0
|
| 203 |
+
1 69 1 0 0 0
|
| 204 |
+
2 70 1 0 0 0
|
| 205 |
+
5 71 1 0 0 0
|
| 206 |
+
5 72 1 0 0 0
|
| 207 |
+
6 73 1 0 0 0
|
| 208 |
+
7 74 1 0 0 0
|
| 209 |
+
8 75 1 0 0 0
|
| 210 |
+
11 76 1 0 0 0
|
| 211 |
+
11 77 1 0 0 0
|
| 212 |
+
13 78 1 0 0 0
|
| 213 |
+
15 79 1 0 0 0
|
| 214 |
+
16 80 1 0 0 0
|
| 215 |
+
19 81 1 0 0 0
|
| 216 |
+
19 82 1 0 0 0
|
| 217 |
+
20 83 1 0 0 0
|
| 218 |
+
20 84 1 0 0 0
|
| 219 |
+
23 85 1 0 0 0
|
| 220 |
+
24 86 1 0 0 0
|
| 221 |
+
25 87 1 0 0 0
|
| 222 |
+
28 88 1 0 0 0
|
| 223 |
+
28 89 1 0 0 0
|
| 224 |
+
30 90 1 0 0 0
|
| 225 |
+
32 91 1 0 0 0
|
| 226 |
+
33 92 1 0 0 0
|
| 227 |
+
36 93 1 0 0 0
|
| 228 |
+
36 94 1 0 0 0
|
| 229 |
+
37 95 1 0 0 0
|
| 230 |
+
38 96 1 0 0 0
|
| 231 |
+
38 97 1 0 0 0
|
| 232 |
+
38 98 1 0 0 0
|
| 233 |
+
39 99 1 0 0 0
|
| 234 |
+
39100 1 0 0 0
|
| 235 |
+
39101 1 0 0 0
|
| 236 |
+
40102 1 0 0 0
|
| 237 |
+
41103 1 0 0 0
|
| 238 |
+
44104 1 0 0 0
|
| 239 |
+
44105 1 0 0 0
|
| 240 |
+
45106 1 0 0 0
|
| 241 |
+
46107 1 0 0 0
|
| 242 |
+
46108 1 0 0 0
|
| 243 |
+
46109 1 0 0 0
|
| 244 |
+
47110 1 0 0 0
|
| 245 |
+
47111 1 0 0 0
|
| 246 |
+
47112 1 0 0 0
|
| 247 |
+
48113 1 0 0 0
|
| 248 |
+
49114 1 0 0 0
|
| 249 |
+
52115 1 0 0 0
|
| 250 |
+
52116 1 0 0 0
|
| 251 |
+
55117 1 0 0 0
|
| 252 |
+
56118 1 0 0 0
|
| 253 |
+
58119 1 0 0 0
|
| 254 |
+
59120 1 0 0 0
|
| 255 |
+
61121 1 0 0 0
|
| 256 |
+
62122 1 0 0 0
|
| 257 |
+
63123 1 0 0 0
|
| 258 |
+
63124 1 0 0 0
|
| 259 |
+
64125 1 0 0 0
|
| 260 |
+
64126 1 0 0 0
|
| 261 |
+
64127 1 0 0 0
|
| 262 |
+
65128 1 0 0 0
|
| 263 |
+
65129 1 0 0 0
|
| 264 |
+
65130 1 0 0 0
|
| 265 |
+
M END
|
| 266 |
+
$$$$
|
1jpl/1jpl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1jpl/1jpl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1mai/1mai_ligand.mol2
ADDED
|
@@ -0,0 +1,82 @@
|
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|
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|
|
|
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|
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|
|
|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1mai_ligand
|
| 7 |
+
33 33 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 33.7280 18.0400 3.9670 C.3 1 I3P 0.1460
|
| 14 |
+
2 C2 34.2380 18.5040 5.3380 C.3 1 I3P 0.1168
|
| 15 |
+
3 C3 33.2000 18.2340 6.4080 C.3 1 I3P 0.1172
|
| 16 |
+
4 C4 32.8800 16.7410 6.4420 C.3 1 I3P 0.1503
|
| 17 |
+
5 C5 32.3710 16.2780 5.0670 C.3 1 I3P 0.1506
|
| 18 |
+
6 C6 33.4170 16.5470 3.9940 C.3 1 I3P 0.1215
|
| 19 |
+
7 O1 34.6770 18.2020 2.8400 O.3 1 I3P -0.2676
|
| 20 |
+
8 O2 35.4470 17.8420 5.6740 O.3 1 I3P -0.3861
|
| 21 |
+
9 O3 33.7120 18.6410 7.6590 O.3 1 I3P -0.3861
|
| 22 |
+
10 O4 31.9210 16.4820 7.5520 O.3 1 I3P -0.2672
|
| 23 |
+
11 O5 32.1700 14.8320 5.0980 O.3 1 I3P -0.2672
|
| 24 |
+
12 O6 32.9650 16.1200 2.7150 O.3 1 I3P -0.3858
|
| 25 |
+
13 P1 35.0110 19.6120 2.1900 P.3 1 I3P 0.2013
|
| 26 |
+
14 O11 36.2810 19.4270 1.4430 O.co2 1 I3P -0.5537
|
| 27 |
+
15 O12 35.1080 20.5220 3.3630 O.co2 1 I3P -0.5537
|
| 28 |
+
16 O13 33.7950 19.8250 1.4150 O.co2 1 I3P -0.5537
|
| 29 |
+
17 P4 32.2600 15.7940 8.9670 P.3 1 I3P 0.2013
|
| 30 |
+
18 O41 33.2000 14.7450 8.4870 O.co2 1 I3P -0.5537
|
| 31 |
+
19 O42 32.9150 16.8820 9.7050 O.co2 1 I3P -0.5537
|
| 32 |
+
20 O43 31.0040 15.3330 9.6140 O.co2 1 I3P -0.5537
|
| 33 |
+
21 P5 30.9400 14.0400 4.4450 P.3 1 I3P 0.2013
|
| 34 |
+
22 O51 31.2210 12.6660 4.9280 O.co2 1 I3P -0.5537
|
| 35 |
+
23 O52 29.7500 14.7350 5.0200 O.co2 1 I3P -0.5537
|
| 36 |
+
24 O53 31.1870 14.2760 3.0180 O.co2 1 I3P -0.5537
|
| 37 |
+
25 H1 32.8130 18.6078 3.7427 H 1 I3P 0.0703
|
| 38 |
+
26 H2 34.4280 19.5865 5.2932 H 1 I3P 0.0650
|
| 39 |
+
27 H3 32.2836 18.7998 6.1840 H 1 I3P 0.0650
|
| 40 |
+
28 H4 33.8059 16.1880 6.6586 H 1 I3P 0.0706
|
| 41 |
+
29 H5 31.4313 16.7951 4.8229 H 1 I3P 0.0706
|
| 42 |
+
30 H6 34.3337 15.9934 4.2452 H 1 I3P 0.0654
|
| 43 |
+
31 H7 35.7455 18.1425 6.5243 H 1 I3P 0.2100
|
| 44 |
+
32 H8 33.0650 18.4740 8.3342 H 1 I3P 0.2100
|
| 45 |
+
33 H9 32.7876 15.1871 2.7383 H 1 I3P 0.2100
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 7 1
|
| 48 |
+
2 1 6 1
|
| 49 |
+
3 1 2 1
|
| 50 |
+
4 2 8 1
|
| 51 |
+
5 2 3 1
|
| 52 |
+
6 3 9 1
|
| 53 |
+
7 3 4 1
|
| 54 |
+
8 4 10 1
|
| 55 |
+
9 4 5 1
|
| 56 |
+
10 5 11 1
|
| 57 |
+
11 5 6 1
|
| 58 |
+
12 6 12 1
|
| 59 |
+
13 11 21 1
|
| 60 |
+
14 21 24 ar
|
| 61 |
+
15 21 23 ar
|
| 62 |
+
16 21 22 ar
|
| 63 |
+
17 10 17 1
|
| 64 |
+
18 17 20 ar
|
| 65 |
+
19 17 19 ar
|
| 66 |
+
20 17 18 ar
|
| 67 |
+
21 7 13 1
|
| 68 |
+
22 13 16 ar
|
| 69 |
+
23 13 15 ar
|
| 70 |
+
24 13 14 ar
|
| 71 |
+
25 1 25 1
|
| 72 |
+
26 2 26 1
|
| 73 |
+
27 3 27 1
|
| 74 |
+
28 4 28 1
|
| 75 |
+
29 5 29 1
|
| 76 |
+
30 6 30 1
|
| 77 |
+
31 8 31 1
|
| 78 |
+
32 9 32 1
|
| 79 |
+
33 12 33 1
|
| 80 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 81 |
+
1 I3P 1
|
| 82 |
+
|
1mai/1mai_ligand.sdf
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1mai_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 39 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
33.7280 18.0400 3.9670 C 0 0 0 0 0
|
| 6 |
+
34.2380 18.5040 5.3380 C 0 0 0 0 0
|
| 7 |
+
33.2000 18.2340 6.4080 C 0 0 0 0 0
|
| 8 |
+
32.8800 16.7410 6.4420 C 0 0 0 0 0
|
| 9 |
+
32.3710 16.2780 5.0670 C 0 0 0 0 0
|
| 10 |
+
33.4170 16.5470 3.9940 C 0 0 0 0 0
|
| 11 |
+
34.6770 18.2020 2.8400 O 0 0 0 0 0
|
| 12 |
+
35.4470 17.8420 5.6740 O 0 0 0 0 0
|
| 13 |
+
33.7120 18.6410 7.6590 O 0 0 0 0 0
|
| 14 |
+
31.9210 16.4820 7.5520 O 0 0 0 0 0
|
| 15 |
+
32.1700 14.8320 5.0980 O 0 0 0 0 0
|
| 16 |
+
32.9650 16.1200 2.7150 O 0 0 0 0 0
|
| 17 |
+
35.0110 19.6120 2.1900 P 0 0 0 0 0
|
| 18 |
+
36.2810 19.4270 1.4430 O 0 0 0 0 0
|
| 19 |
+
35.1080 20.5220 3.3630 O 0 0 0 0 0
|
| 20 |
+
33.7950 19.8250 1.4150 O 0 0 0 0 0
|
| 21 |
+
32.2600 15.7940 8.9670 P 0 0 0 0 0
|
| 22 |
+
33.2000 14.7450 8.4870 O 0 0 0 0 0
|
| 23 |
+
32.9150 16.8820 9.7050 O 0 0 0 0 0
|
| 24 |
+
31.0040 15.3330 9.6140 O 0 0 0 0 0
|
| 25 |
+
30.9400 14.0400 4.4450 P 0 0 0 0 0
|
| 26 |
+
31.2210 12.6660 4.9280 O 0 0 0 0 0
|
| 27 |
+
29.7500 14.7350 5.0200 O 0 0 0 0 0
|
| 28 |
+
31.1870 14.2760 3.0180 O 0 0 0 0 0
|
| 29 |
+
32.8616 18.6793 3.7971 H 0 0 0 0 0
|
| 30 |
+
34.4252 19.5763 5.2817 H 0 0 0 0 0
|
| 31 |
+
32.2884 18.7897 6.1881 H 0 0 0 0 0
|
| 32 |
+
33.7756 16.1529 6.6425 H 0 0 0 0 0
|
| 33 |
+
31.4485 16.8149 4.8462 H 0 0 0 0 0
|
| 34 |
+
34.3182 15.9823 4.2328 H 0 0 0 0 0
|
| 35 |
+
36.1039 18.0138 4.9953 H 0 0 0 0 0
|
| 36 |
+
33.9113 19.5797 7.6319 H 0 0 0 0 0
|
| 37 |
+
33.6431 16.3016 2.0602 H 0 0 0 0 0
|
| 38 |
+
37.0007 19.2970 2.0649 H 0 0 0 0 0
|
| 39 |
+
35.9224 20.3432 3.8388 H 0 0 0 0 0
|
| 40 |
+
32.7088 14.0682 8.0156 H 0 0 0 0 0
|
| 41 |
+
30.6185 14.6246 9.0933 H 0 0 0 0 0
|
| 42 |
+
31.0297 12.6128 5.8672 H 0 0 0 0 0
|
| 43 |
+
29.6741 14.5189 5.9523 H 0 0 0 0 0
|
| 44 |
+
1 7 1 0 0 0
|
| 45 |
+
1 6 1 0 0 0
|
| 46 |
+
1 2 1 0 0 0
|
| 47 |
+
2 8 1 0 0 0
|
| 48 |
+
2 3 1 0 0 0
|
| 49 |
+
3 9 1 0 0 0
|
| 50 |
+
3 4 1 0 0 0
|
| 51 |
+
4 10 1 0 0 0
|
| 52 |
+
4 5 1 0 0 0
|
| 53 |
+
5 11 1 0 0 0
|
| 54 |
+
5 6 1 0 0 0
|
| 55 |
+
6 12 1 0 0 0
|
| 56 |
+
11 21 1 0 0 0
|
| 57 |
+
21 24 2 0 0 0
|
| 58 |
+
21 23 1 0 0 0
|
| 59 |
+
21 22 1 0 0 0
|
| 60 |
+
10 17 1 0 0 0
|
| 61 |
+
17 20 1 0 0 0
|
| 62 |
+
17 19 2 0 0 0
|
| 63 |
+
17 18 1 0 0 0
|
| 64 |
+
7 13 1 0 0 0
|
| 65 |
+
13 16 2 0 0 0
|
| 66 |
+
13 15 1 0 0 0
|
| 67 |
+
13 14 1 0 0 0
|
| 68 |
+
1 25 1 0 0 0
|
| 69 |
+
2 26 1 0 0 0
|
| 70 |
+
3 27 1 0 0 0
|
| 71 |
+
4 28 1 0 0 0
|
| 72 |
+
5 29 1 0 0 0
|
| 73 |
+
6 30 1 0 0 0
|
| 74 |
+
8 31 1 0 0 0
|
| 75 |
+
9 32 1 0 0 0
|
| 76 |
+
12 33 1 0 0 0
|
| 77 |
+
14 34 1 0 0 0
|
| 78 |
+
15 35 1 0 0 0
|
| 79 |
+
18 36 1 0 0 0
|
| 80 |
+
20 37 1 0 0 0
|
| 81 |
+
22 38 1 0 0 0
|
| 82 |
+
23 39 1 0 0 0
|
| 83 |
+
M END
|
| 84 |
+
$$$$
|
1mai/1mai_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,986 @@
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|
| 1 |
+
ATOM 1 C GLY A 1 7.645 -3.219 12.990 1.00 67.07 C
|
| 2 |
+
ATOM 2 CA GLY A 1 7.179 -4.296 13.951 1.00 68.30 C
|
| 3 |
+
ATOM 3 N GLY A 1 6.097 -3.859 14.818 1.00 64.56 N
|
| 4 |
+
ATOM 4 O GLY A 1 7.023 -2.159 12.887 1.00 59.18 O
|
| 5 |
+
ATOM 5 C LEU A 2 8.551 -1.893 10.539 1.00 78.98 C
|
| 6 |
+
ATOM 6 CA LEU A 2 9.534 -2.282 11.638 1.00 78.34 C
|
| 7 |
+
ATOM 7 CB LEU A 2 10.799 -2.881 11.018 1.00 73.83 C
|
| 8 |
+
ATOM 8 CD1 LEU A 2 12.951 -1.594 11.021 1.00 61.13 C
|
| 9 |
+
ATOM 9 CD2 LEU A 2 12.043 -2.511 8.869 1.00 62.08 C
|
| 10 |
+
ATOM 10 CG LEU A 2 11.690 -1.919 10.229 1.00 66.69 C
|
| 11 |
+
ATOM 11 N LEU A 2 8.927 -3.225 12.570 1.00 77.50 N
|
| 12 |
+
ATOM 12 O LEU A 2 8.466 -0.722 10.162 1.00 77.08 O
|
| 13 |
+
ATOM 13 C GLN A 3 5.628 -1.673 9.355 1.00 81.84 C
|
| 14 |
+
ATOM 14 CA GLN A 3 6.792 -2.586 8.977 1.00 81.85 C
|
| 15 |
+
ATOM 15 CB GLN A 3 6.262 -3.897 8.394 1.00 74.46 C
|
| 16 |
+
ATOM 16 CD GLN A 3 7.900 -4.228 6.492 1.00 62.07 C
|
| 17 |
+
ATOM 17 CG GLN A 3 7.344 -4.783 7.790 1.00 63.97 C
|
| 18 |
+
ATOM 18 N GLN A 3 7.650 -2.846 10.127 1.00 80.09 N
|
| 19 |
+
ATOM 19 NE2 GLN A 3 9.024 -4.779 6.045 1.00 51.23 N
|
| 20 |
+
ATOM 20 O GLN A 3 5.069 -0.985 8.498 1.00 78.35 O
|
| 21 |
+
ATOM 21 OE1 GLN A 3 7.324 -3.314 5.895 1.00 63.32 O
|
| 22 |
+
ATOM 22 C ASP A 4 4.465 0.519 11.593 1.00 86.96 C
|
| 23 |
+
ATOM 23 CA ASP A 4 4.123 -0.834 10.972 1.00 86.63 C
|
| 24 |
+
ATOM 24 CB ASP A 4 3.277 -1.660 11.943 1.00 81.74 C
|
| 25 |
+
ATOM 25 CG ASP A 4 2.705 -2.916 11.310 1.00 72.51 C
|
| 26 |
+
ATOM 26 N ASP A 4 5.332 -1.561 10.599 1.00 85.76 N
|
| 27 |
+
ATOM 27 O ASP A 4 3.574 1.249 12.032 1.00 84.35 O
|
| 28 |
+
ATOM 28 OD1 ASP A 4 2.383 -2.899 10.102 1.00 66.99 O
|
| 29 |
+
ATOM 29 OD2 ASP A 4 2.571 -3.932 12.026 1.00 72.64 O
|
| 30 |
+
ATOM 30 C ASP A 5 6.421 3.103 11.279 1.00 91.65 C
|
| 31 |
+
ATOM 31 CA ASP A 5 6.065 2.059 12.335 1.00 91.31 C
|
| 32 |
+
ATOM 32 CB ASP A 5 7.241 1.855 13.291 1.00 90.23 C
|
| 33 |
+
ATOM 33 CG ASP A 5 7.542 3.084 14.132 1.00 87.74 C
|
| 34 |
+
ATOM 34 N ASP A 5 5.684 0.793 11.715 1.00 90.51 N
|
| 35 |
+
ATOM 35 O ASP A 5 7.407 2.948 10.554 1.00 90.81 O
|
| 36 |
+
ATOM 36 OD1 ASP A 5 7.821 4.160 13.560 1.00 86.06 O
|
| 37 |
+
ATOM 37 OD2 ASP A 5 7.502 2.975 15.377 1.00 86.10 O
|
| 38 |
+
ATOM 38 C PRO A 6 7.106 5.824 10.169 1.00 92.62 C
|
| 39 |
+
ATOM 39 CA PRO A 6 5.780 5.076 10.048 1.00 92.32 C
|
| 40 |
+
ATOM 40 CB PRO A 6 4.597 6.037 10.186 1.00 91.03 C
|
| 41 |
+
ATOM 41 CD PRO A 6 4.369 4.435 12.002 1.00 85.32 C
|
| 42 |
+
ATOM 42 CG PRO A 6 4.121 5.859 11.591 1.00 86.89 C
|
| 43 |
+
ATOM 43 N PRO A 6 5.567 4.121 11.138 1.00 91.70 N
|
| 44 |
+
ATOM 44 O PRO A 6 7.711 6.182 9.156 1.00 92.10 O
|
| 45 |
+
ATOM 45 C ASP A 7 9.952 5.971 11.102 1.00 94.21 C
|
| 46 |
+
ATOM 46 CA ASP A 7 8.771 6.821 11.562 1.00 94.14 C
|
| 47 |
+
ATOM 47 CB ASP A 7 8.957 7.236 13.023 1.00 93.61 C
|
| 48 |
+
ATOM 48 CG ASP A 7 7.881 8.191 13.510 1.00 92.36 C
|
| 49 |
+
ATOM 49 N ASP A 7 7.510 6.104 11.390 1.00 93.68 N
|
| 50 |
+
ATOM 50 O ASP A 7 10.838 6.459 10.398 1.00 93.86 O
|
| 51 |
+
ATOM 51 OD1 ASP A 7 7.485 9.101 12.752 1.00 90.51 O
|
| 52 |
+
ATOM 52 OD2 ASP A 7 7.427 8.032 14.664 1.00 90.19 O
|
| 53 |
+
ATOM 53 C LEU A 8 11.054 3.608 9.558 1.00 93.72 C
|
| 54 |
+
ATOM 54 CA LEU A 8 11.072 3.851 11.064 1.00 93.94 C
|
| 55 |
+
ATOM 55 CB LEU A 8 10.980 2.518 11.810 1.00 93.19 C
|
| 56 |
+
ATOM 56 CD1 LEU A 8 11.036 1.181 13.930 1.00 86.25 C
|
| 57 |
+
ATOM 57 CD2 LEU A 8 12.516 3.193 13.677 1.00 86.08 C
|
| 58 |
+
ATOM 58 CG LEU A 8 11.166 2.575 13.327 1.00 90.83 C
|
| 59 |
+
ATOM 59 N LEU A 8 9.980 4.735 11.461 1.00 93.72 N
|
| 60 |
+
ATOM 60 O LEU A 8 12.110 3.546 8.924 1.00 93.01 O
|
| 61 |
+
ATOM 61 C GLN A 9 10.315 4.510 6.881 1.00 93.62 C
|
| 62 |
+
ATOM 62 CA GLN A 9 9.723 3.298 7.593 1.00 93.62 C
|
| 63 |
+
ATOM 63 CB GLN A 9 8.265 3.102 7.172 1.00 92.62 C
|
| 64 |
+
ATOM 64 CD GLN A 9 8.375 0.597 6.822 1.00 82.48 C
|
| 65 |
+
ATOM 65 CG GLN A 9 7.694 1.741 7.549 1.00 86.92 C
|
| 66 |
+
ATOM 66 N GLN A 9 9.825 3.437 9.042 1.00 93.63 N
|
| 67 |
+
ATOM 67 NE2 GLN A 9 8.806 -0.410 7.573 1.00 76.90 N
|
| 68 |
+
ATOM 68 O GLN A 9 11.004 4.368 5.869 1.00 92.96 O
|
| 69 |
+
ATOM 69 OE1 GLN A 9 8.511 0.618 5.594 1.00 80.33 O
|
| 70 |
+
ATOM 70 C ALA A 10 12.140 6.897 6.929 1.00 94.62 C
|
| 71 |
+
ATOM 71 CA ALA A 10 10.615 6.907 6.865 1.00 94.48 C
|
| 72 |
+
ATOM 72 CB ALA A 10 10.064 8.131 7.592 1.00 93.96 C
|
| 73 |
+
ATOM 73 N ALA A 10 10.059 5.682 7.435 1.00 94.24 N
|
| 74 |
+
ATOM 74 O ALA A 10 12.810 7.306 5.977 1.00 94.30 O
|
| 75 |
+
ATOM 75 C LEU A 11 14.780 5.374 7.228 1.00 94.32 C
|
| 76 |
+
ATOM 76 CA LEU A 11 14.176 6.393 8.188 1.00 94.60 C
|
| 77 |
+
ATOM 77 CB LEU A 11 14.535 6.030 9.631 1.00 94.04 C
|
| 78 |
+
ATOM 78 CD1 LEU A 11 13.415 7.991 10.722 1.00 85.94 C
|
| 79 |
+
ATOM 79 CD2 LEU A 11 15.169 6.698 11.966 1.00 85.71 C
|
| 80 |
+
ATOM 80 CG LEU A 11 14.714 7.200 10.600 1.00 91.81 C
|
| 81 |
+
ATOM 81 N LEU A 11 12.727 6.466 8.026 1.00 94.45 N
|
| 82 |
+
ATOM 82 O LEU A 11 15.887 5.572 6.722 1.00 93.64 O
|
| 83 |
+
ATOM 83 C LEU A 12 14.572 3.740 4.644 1.00 93.67 C
|
| 84 |
+
ATOM 84 CA LEU A 12 14.535 3.231 6.081 1.00 94.14 C
|
| 85 |
+
ATOM 85 CB LEU A 12 13.641 1.992 6.173 1.00 93.46 C
|
| 86 |
+
ATOM 86 CD1 LEU A 12 12.611 0.152 7.530 1.00 86.63 C
|
| 87 |
+
ATOM 87 CD2 LEU A 12 15.094 0.511 7.586 1.00 86.21 C
|
| 88 |
+
ATOM 88 CG LEU A 12 13.731 1.185 7.470 1.00 91.12 C
|
| 89 |
+
ATOM 89 N LEU A 12 14.062 4.270 6.989 1.00 94.15 N
|
| 90 |
+
ATOM 90 O LEU A 12 15.418 3.317 3.852 1.00 92.70 O
|
| 91 |
+
ATOM 91 C LYS A 13 14.764 6.229 2.837 1.00 93.80 C
|
| 92 |
+
ATOM 92 CA LYS A 13 13.616 5.237 3.001 1.00 93.82 C
|
| 93 |
+
ATOM 93 CB LYS A 13 12.278 5.940 2.765 1.00 92.52 C
|
| 94 |
+
ATOM 94 CD LYS A 13 10.741 7.136 1.171 1.00 76.05 C
|
| 95 |
+
ATOM 95 CE LYS A 13 10.600 7.757 -0.213 1.00 67.61 C
|
| 96 |
+
ATOM 96 CG LYS A 13 12.104 6.481 1.353 1.00 82.44 C
|
| 97 |
+
ATOM 97 N LYS A 13 13.642 4.617 4.323 1.00 94.04 N
|
| 98 |
+
ATOM 98 NZ LYS A 13 9.274 8.421 -0.389 1.00 58.54 N
|
| 99 |
+
ATOM 99 O LYS A 13 15.331 6.355 1.749 1.00 92.95 O
|
| 100 |
+
ATOM 100 C GLY A 14 15.781 9.283 3.538 1.00 93.01 C
|
| 101 |
+
ATOM 101 CA GLY A 14 16.236 7.892 3.934 1.00 93.27 C
|
| 102 |
+
ATOM 102 N GLY A 14 15.157 6.917 3.946 1.00 93.19 N
|
| 103 |
+
ATOM 103 O GLY A 14 14.637 9.472 3.119 1.00 92.13 O
|
| 104 |
+
ATOM 104 C SER A 15 17.573 12.370 3.266 1.00 92.51 C
|
| 105 |
+
ATOM 105 CA SER A 15 16.302 11.587 3.572 1.00 92.84 C
|
| 106 |
+
ATOM 106 CB SER A 15 15.574 12.223 4.758 1.00 91.65 C
|
| 107 |
+
ATOM 107 N SER A 15 16.597 10.184 3.846 1.00 92.92 N
|
| 108 |
+
ATOM 108 O SER A 15 18.654 12.023 3.748 1.00 91.50 O
|
| 109 |
+
ATOM 109 OG SER A 15 14.373 11.526 5.044 1.00 77.91 O
|
| 110 |
+
ATOM 110 C GLN A 16 18.350 15.324 3.430 1.00 92.08 C
|
| 111 |
+
ATOM 111 CA GLN A 16 18.416 14.331 2.274 1.00 92.06 C
|
| 112 |
+
ATOM 112 CB GLN A 16 18.305 15.071 0.940 1.00 90.14 C
|
| 113 |
+
ATOM 113 CD GLN A 16 19.967 13.837 -0.518 1.00 74.91 C
|
| 114 |
+
ATOM 114 CG GLN A 16 18.508 14.177 -0.277 1.00 79.69 C
|
| 115 |
+
ATOM 115 N GLN A 16 17.368 13.322 2.389 1.00 92.08 N
|
| 116 |
+
ATOM 116 NE2 GLN A 16 20.296 13.477 -1.755 1.00 62.97 N
|
| 117 |
+
ATOM 117 O GLN A 16 17.309 15.937 3.672 1.00 91.12 O
|
| 118 |
+
ATOM 118 OE1 GLN A 16 20.792 13.896 0.399 1.00 69.79 O
|
| 119 |
+
ATOM 119 C LEU A 17 20.702 17.347 4.995 1.00 93.37 C
|
| 120 |
+
ATOM 120 CA LEU A 17 19.542 16.378 5.201 1.00 93.81 C
|
| 121 |
+
ATOM 121 CB LEU A 17 19.697 15.657 6.542 1.00 93.55 C
|
| 122 |
+
ATOM 122 CD1 LEU A 17 19.029 13.842 8.137 1.00 91.72 C
|
| 123 |
+
ATOM 123 CD2 LEU A 17 17.268 15.212 6.989 1.00 91.52 C
|
| 124 |
+
ATOM 124 CG LEU A 17 18.653 14.586 6.861 1.00 93.00 C
|
| 125 |
+
ATOM 125 N LEU A 17 19.468 15.415 4.108 1.00 93.65 N
|
| 126 |
+
ATOM 126 O LEU A 17 21.695 17.004 4.349 1.00 92.58 O
|
| 127 |
+
ATOM 127 C LEU A 18 22.434 19.287 6.913 1.00 92.84 C
|
| 128 |
+
ATOM 128 CA LEU A 18 21.632 19.454 5.627 1.00 93.00 C
|
| 129 |
+
ATOM 129 CB LEU A 18 21.140 20.899 5.503 1.00 91.91 C
|
| 130 |
+
ATOM 130 CD1 LEU A 18 19.982 22.715 4.220 1.00 76.60 C
|
| 131 |
+
ATOM 131 CD2 LEU A 18 21.571 21.169 3.044 1.00 75.91 C
|
| 132 |
+
ATOM 132 CG LEU A 18 20.534 21.296 4.156 1.00 86.01 C
|
| 133 |
+
ATOM 133 N LEU A 18 20.507 18.527 5.592 1.00 93.21 N
|
| 134 |
+
ATOM 134 O LEU A 18 21.901 19.469 8.010 1.00 91.89 O
|
| 135 |
+
ATOM 135 C LYS A 19 25.207 20.211 8.101 1.00 90.87 C
|
| 136 |
+
ATOM 136 CA LYS A 19 24.572 18.844 7.863 1.00 90.88 C
|
| 137 |
+
ATOM 137 CB LYS A 19 25.659 17.798 7.617 1.00 89.76 C
|
| 138 |
+
ATOM 138 CD LYS A 19 27.682 16.568 8.475 1.00 83.65 C
|
| 139 |
+
ATOM 139 CE LYS A 19 28.686 16.437 9.612 1.00 77.58 C
|
| 140 |
+
ATOM 140 CG LYS A 19 26.627 17.624 8.779 1.00 85.90 C
|
| 141 |
+
ATOM 141 N LYS A 19 23.638 18.886 6.742 1.00 90.92 N
|
| 142 |
+
ATOM 142 NZ LYS A 19 29.740 15.423 9.307 1.00 69.42 N
|
| 143 |
+
ATOM 143 O LYS A 19 25.748 20.820 7.176 1.00 89.99 O
|
| 144 |
+
ATOM 144 C VAL A 20 26.910 21.924 10.477 1.00 90.85 C
|
| 145 |
+
ATOM 145 CA VAL A 20 25.605 22.034 9.693 1.00 91.68 C
|
| 146 |
+
ATOM 146 CB VAL A 20 24.548 22.799 10.521 1.00 91.01 C
|
| 147 |
+
ATOM 147 CG1 VAL A 20 25.042 24.203 10.862 1.00 88.14 C
|
| 148 |
+
ATOM 148 CG2 VAL A 20 23.223 22.865 9.763 1.00 87.33 C
|
| 149 |
+
ATOM 149 N VAL A 20 25.136 20.701 9.326 1.00 91.79 N
|
| 150 |
+
ATOM 150 O VAL A 20 26.961 21.271 11.522 1.00 89.22 O
|
| 151 |
+
ATOM 151 C LYS A 21 29.602 24.087 11.103 1.00 87.38 C
|
| 152 |
+
ATOM 152 CA LYS A 21 29.257 22.651 10.717 1.00 87.43 C
|
| 153 |
+
ATOM 153 CB LYS A 21 30.374 22.058 9.855 1.00 85.51 C
|
| 154 |
+
ATOM 154 CD LYS A 21 30.526 19.817 10.990 1.00 72.58 C
|
| 155 |
+
ATOM 155 CE LYS A 21 30.638 18.313 10.778 1.00 63.75 C
|
| 156 |
+
ATOM 156 CG LYS A 21 30.282 20.550 9.677 1.00 76.97 C
|
| 157 |
+
ATOM 157 N LYS A 21 27.978 22.588 10.015 1.00 88.17 N
|
| 158 |
+
ATOM 158 NZ LYS A 21 30.883 17.589 12.062 1.00 55.94 N
|
| 159 |
+
ATOM 159 O LYS A 21 30.237 24.323 12.133 1.00 85.46 O
|
| 160 |
+
ATOM 160 C SER A 22 28.291 27.197 9.727 1.00 86.53 C
|
| 161 |
+
ATOM 161 CA SER A 22 29.359 26.417 10.487 1.00 86.03 C
|
| 162 |
+
ATOM 162 CB SER A 22 30.748 26.889 10.057 1.00 83.80 C
|
| 163 |
+
ATOM 163 N SER A 22 29.216 24.981 10.275 1.00 85.46 N
|
| 164 |
+
ATOM 164 O SER A 22 27.468 26.609 9.023 1.00 84.41 O
|
| 165 |
+
ATOM 165 OG SER A 22 30.854 26.921 8.643 1.00 75.58 O
|
| 166 |
+
ATOM 166 C SER A 23 27.522 29.316 7.730 1.00 83.10 C
|
| 167 |
+
ATOM 167 CA SER A 23 27.378 29.412 9.245 1.00 83.74 C
|
| 168 |
+
ATOM 168 CB SER A 23 27.531 30.868 9.688 1.00 80.65 C
|
| 169 |
+
ATOM 169 N SER A 23 28.354 28.566 9.924 1.00 83.73 N
|
| 170 |
+
ATOM 170 O SER A 23 26.539 29.446 6.999 1.00 80.51 O
|
| 171 |
+
ATOM 171 OG SER A 23 28.869 31.305 9.527 1.00 69.55 O
|
| 172 |
+
ATOM 172 C SER A 24 29.002 27.699 5.359 1.00 84.47 C
|
| 173 |
+
ATOM 173 CA SER A 24 28.854 29.123 5.886 1.00 85.37 C
|
| 174 |
+
ATOM 174 CB SER A 24 30.104 29.934 5.544 1.00 82.82 C
|
| 175 |
+
ATOM 175 N SER A 24 28.615 29.132 7.325 1.00 85.77 N
|
| 176 |
+
ATOM 176 O SER A 24 29.197 27.493 4.159 1.00 81.49 O
|
| 177 |
+
ATOM 177 OG SER A 24 31.240 29.414 6.215 1.00 76.41 O
|
| 178 |
+
ATOM 178 C TRP A 25 28.026 24.558 6.100 1.00 86.14 C
|
| 179 |
+
ATOM 179 CA TRP A 25 29.241 25.422 5.782 1.00 86.67 C
|
| 180 |
+
ATOM 180 CB TRP A 25 30.496 24.816 6.418 1.00 83.18 C
|
| 181 |
+
ATOM 181 CD1 TRP A 25 31.945 23.455 4.795 1.00 64.69 C
|
| 182 |
+
ATOM 182 CD2 TRP A 25 30.492 22.234 5.982 1.00 67.98 C
|
| 183 |
+
ATOM 183 CE2 TRP A 25 31.220 21.371 5.134 1.00 68.10 C
|
| 184 |
+
ATOM 184 CE3 TRP A 25 29.515 21.691 6.828 1.00 78.91 C
|
| 185 |
+
ATOM 185 CG TRP A 25 30.972 23.562 5.749 1.00 73.43 C
|
| 186 |
+
ATOM 186 CH2 TRP A 25 30.041 19.485 5.944 1.00 74.26 C
|
| 187 |
+
ATOM 187 CZ2 TRP A 25 31.002 19.991 5.107 1.00 77.64 C
|
| 188 |
+
ATOM 188 CZ3 TRP A 25 29.300 20.318 6.800 1.00 74.99 C
|
| 189 |
+
ATOM 189 N TRP A 25 29.043 26.792 6.246 1.00 85.55 N
|
| 190 |
+
ATOM 190 NE1 TRP A 25 32.100 22.141 4.421 1.00 80.04 N
|
| 191 |
+
ATOM 191 O TRP A 25 27.839 24.136 7.244 1.00 83.26 O
|
| 192 |
+
ATOM 192 C ARG A 26 25.985 22.508 3.920 1.00 88.31 C
|
| 193 |
+
ATOM 193 CA ARG A 26 25.965 23.426 5.137 1.00 89.28 C
|
| 194 |
+
ATOM 194 CB ARG A 26 24.649 24.205 5.186 1.00 87.77 C
|
| 195 |
+
ATOM 195 CD ARG A 26 23.206 25.890 6.378 1.00 82.99 C
|
| 196 |
+
ATOM 196 CG ARG A 26 24.519 25.120 6.392 1.00 84.73 C
|
| 197 |
+
ATOM 197 CZ ARG A 26 22.130 27.709 7.662 1.00 79.29 C
|
| 198 |
+
ATOM 198 N ARG A 26 27.102 24.341 5.122 1.00 89.17 N
|
| 199 |
+
ATOM 199 NE ARG A 26 23.149 26.882 7.448 1.00 79.00 N
|
| 200 |
+
ATOM 200 NH1 ARG A 26 21.058 27.682 6.878 1.00 68.55 N
|
| 201 |
+
ATOM 201 NH2 ARG A 26 22.183 28.572 8.666 1.00 67.88 N
|
| 202 |
+
ATOM 202 O ARG A 26 26.016 22.979 2.781 1.00 86.10 O
|
| 203 |
+
ATOM 203 C ARG A 27 24.986 19.297 3.150 1.00 88.45 C
|
| 204 |
+
ATOM 204 CA ARG A 27 26.128 20.307 3.119 1.00 87.67 C
|
| 205 |
+
ATOM 205 CB ARG A 27 27.474 19.578 3.130 1.00 85.49 C
|
| 206 |
+
ATOM 206 CD ARG A 27 29.914 19.689 2.520 1.00 71.63 C
|
| 207 |
+
ATOM 207 CG ARG A 27 28.668 20.485 2.881 1.00 75.99 C
|
| 208 |
+
ATOM 208 CZ ARG A 27 32.165 20.167 1.615 1.00 62.72 C
|
| 209 |
+
ATOM 209 N ARG A 27 26.038 21.233 4.243 1.00 87.90 N
|
| 210 |
+
ATOM 210 NE ARG A 27 31.039 20.564 2.200 1.00 64.22 N
|
| 211 |
+
ATOM 211 NH1 ARG A 27 32.341 18.896 1.272 1.00 46.90 N
|
| 212 |
+
ATOM 212 NH2 ARG A 27 33.125 21.048 1.369 1.00 41.67 N
|
| 213 |
+
ATOM 213 O ARG A 27 24.669 18.741 4.203 1.00 87.68 O
|
| 214 |
+
ATOM 214 C GLU A 28 24.040 16.736 1.842 1.00 88.17 C
|
| 215 |
+
ATOM 215 CA GLU A 28 23.445 18.141 1.862 1.00 88.26 C
|
| 216 |
+
ATOM 216 CB GLU A 28 22.644 18.392 0.582 1.00 86.31 C
|
| 217 |
+
ATOM 217 CD GLU A 28 20.493 17.971 -0.703 1.00 76.03 C
|
| 218 |
+
ATOM 218 CG GLU A 28 21.328 17.629 0.520 1.00 79.36 C
|
| 219 |
+
ATOM 219 N GLU A 28 24.484 19.153 2.023 1.00 88.38 N
|
| 220 |
+
ATOM 220 O GLU A 28 24.958 16.456 1.068 1.00 86.78 O
|
| 221 |
+
ATOM 221 OE1 GLU A 28 21.067 18.125 -1.806 1.00 71.07 O
|
| 222 |
+
ATOM 222 OE2 GLU A 28 19.256 18.085 -0.559 1.00 68.93 O
|
| 223 |
+
ATOM 223 C ARG A 29 22.638 13.593 2.884 1.00 89.02 C
|
| 224 |
+
ATOM 224 CA ARG A 29 23.868 14.493 2.808 1.00 88.44 C
|
| 225 |
+
ATOM 225 CB ARG A 29 24.761 14.262 4.028 1.00 86.81 C
|
| 226 |
+
ATOM 226 CD ARG A 29 27.024 14.495 2.947 1.00 75.99 C
|
| 227 |
+
ATOM 227 CG ARG A 29 26.065 15.044 3.993 1.00 79.80 C
|
| 228 |
+
ATOM 228 CZ ARG A 29 28.584 16.287 2.262 1.00 67.66 C
|
| 229 |
+
ATOM 229 N ARG A 29 23.483 15.897 2.712 1.00 88.51 N
|
| 230 |
+
ATOM 230 NE ARG A 29 28.305 15.195 2.969 1.00 68.94 N
|
| 231 |
+
ATOM 231 NH1 ARG A 29 27.674 16.827 1.459 1.00 51.25 N
|
| 232 |
+
ATOM 232 NH2 ARG A 29 29.783 16.844 2.358 1.00 47.88 N
|
| 233 |
+
ATOM 233 O ARG A 29 21.607 13.985 3.433 1.00 88.49 O
|
| 234 |
+
ATOM 234 C PHE A 30 22.012 10.579 3.601 1.00 90.63 C
|
| 235 |
+
ATOM 235 CA PHE A 30 21.781 11.474 2.391 1.00 90.46 C
|
| 236 |
+
ATOM 236 CB PHE A 30 21.693 10.625 1.119 1.00 89.70 C
|
| 237 |
+
ATOM 237 CD1 PHE A 30 19.218 10.228 0.890 1.00 86.54 C
|
| 238 |
+
ATOM 238 CD2 PHE A 30 20.647 8.341 1.232 1.00 86.84 C
|
| 239 |
+
ATOM 239 CE1 PHE A 30 18.109 9.388 0.854 1.00 86.17 C
|
| 240 |
+
ATOM 240 CE2 PHE A 30 19.542 7.495 1.197 1.00 86.59 C
|
| 241 |
+
ATOM 241 CG PHE A 30 20.495 9.714 1.079 1.00 88.45 C
|
| 242 |
+
ATOM 242 CZ PHE A 30 18.275 8.020 1.009 1.00 84.77 C
|
| 243 |
+
ATOM 243 N PHE A 30 22.843 12.467 2.271 1.00 90.07 N
|
| 244 |
+
ATOM 244 O PHE A 30 23.117 10.074 3.806 1.00 90.07 O
|
| 245 |
+
ATOM 245 C TYR A 31 19.930 8.486 5.484 1.00 92.87 C
|
| 246 |
+
ATOM 246 CA TYR A 31 21.007 9.559 5.588 1.00 92.85 C
|
| 247 |
+
ATOM 247 CB TYR A 31 20.807 10.378 6.865 1.00 92.36 C
|
| 248 |
+
ATOM 248 CD1 TYR A 31 22.920 11.086 8.053 1.00 89.31 C
|
| 249 |
+
ATOM 249 CD2 TYR A 31 21.957 12.587 6.463 1.00 89.31 C
|
| 250 |
+
ATOM 250 CE1 TYR A 31 23.942 11.996 8.303 1.00 89.21 C
|
| 251 |
+
ATOM 251 CE2 TYR A 31 22.974 13.505 6.706 1.00 89.45 C
|
| 252 |
+
ATOM 252 CG TYR A 31 21.914 11.368 7.132 1.00 91.33 C
|
| 253 |
+
ATOM 253 CZ TYR A 31 23.961 13.201 7.626 1.00 88.62 C
|
| 254 |
+
ATOM 254 N TYR A 31 20.992 10.428 4.415 1.00 92.43 N
|
| 255 |
+
ATOM 255 O TYR A 31 18.801 8.767 5.072 1.00 92.41 O
|
| 256 |
+
ATOM 256 OH TYR A 31 24.970 14.106 7.869 1.00 84.61 O
|
| 257 |
+
ATOM 257 C LYS A 32 19.559 5.126 6.886 1.00 93.80 C
|
| 258 |
+
ATOM 258 CA LYS A 32 19.335 6.177 5.803 1.00 93.76 C
|
| 259 |
+
ATOM 259 CB LYS A 32 19.461 5.537 4.419 1.00 92.71 C
|
| 260 |
+
ATOM 260 CD LYS A 32 18.733 3.736 2.819 1.00 84.84 C
|
| 261 |
+
ATOM 261 CE LYS A 32 17.878 2.490 2.632 1.00 79.33 C
|
| 262 |
+
ATOM 262 CG LYS A 32 18.543 4.344 4.203 1.00 88.09 C
|
| 263 |
+
ATOM 263 N LYS A 32 20.274 7.286 5.942 1.00 93.65 N
|
| 264 |
+
ATOM 264 NZ LYS A 32 18.027 1.915 1.261 1.00 70.44 N
|
| 265 |
+
ATOM 265 O LYS A 32 20.688 4.676 7.099 1.00 93.24 O
|
| 266 |
+
ATOM 266 C LEU A 33 18.657 2.343 7.723 1.00 93.13 C
|
| 267 |
+
ATOM 267 CA LEU A 33 18.557 3.659 8.487 1.00 93.78 C
|
| 268 |
+
ATOM 268 CB LEU A 33 17.319 3.648 9.387 1.00 93.30 C
|
| 269 |
+
ATOM 269 CD1 LEU A 33 18.357 2.596 11.413 1.00 90.01 C
|
| 270 |
+
ATOM 270 CD2 LEU A 33 15.869 2.514 11.094 1.00 89.73 C
|
| 271 |
+
ATOM 271 CG LEU A 33 17.225 2.502 10.396 1.00 92.24 C
|
| 272 |
+
ATOM 272 N LEU A 33 18.511 4.792 7.570 1.00 93.74 N
|
| 273 |
+
ATOM 273 O LEU A 33 17.887 2.104 6.789 1.00 91.96 O
|
| 274 |
+
ATOM 274 C GLN A 34 18.720 -0.777 8.027 1.00 91.71 C
|
| 275 |
+
ATOM 275 CA GLN A 34 19.748 0.207 7.479 1.00 91.90 C
|
| 276 |
+
ATOM 276 CB GLN A 34 21.160 -0.352 7.663 1.00 90.79 C
|
| 277 |
+
ATOM 277 CD GLN A 34 22.199 0.665 5.590 1.00 83.84 C
|
| 278 |
+
ATOM 278 CG GLN A 34 22.254 0.546 7.101 1.00 86.50 C
|
| 279 |
+
ATOM 279 N GLN A 34 19.625 1.510 8.124 1.00 92.20 N
|
| 280 |
+
ATOM 280 NE2 GLN A 34 21.649 1.772 5.102 1.00 79.06 N
|
| 281 |
+
ATOM 281 O GLN A 34 18.169 -0.568 9.111 1.00 90.76 O
|
| 282 |
+
ATOM 282 OE1 GLN A 34 22.648 -0.230 4.866 1.00 80.17 O
|
| 283 |
+
ATOM 283 C GLU A 35 17.681 -3.433 8.915 1.00 90.30 C
|
| 284 |
+
ATOM 284 CA GLU A 35 17.433 -2.740 7.577 1.00 90.31 C
|
| 285 |
+
ATOM 285 CB GLU A 35 17.305 -3.781 6.462 1.00 88.25 C
|
| 286 |
+
ATOM 286 CD GLU A 35 16.496 -4.294 4.109 1.00 76.34 C
|
| 287 |
+
ATOM 287 CG GLU A 35 16.723 -3.228 5.169 1.00 80.08 C
|
| 288 |
+
ATOM 288 N GLU A 35 18.498 -1.789 7.271 1.00 90.43 N
|
| 289 |
+
ATOM 289 O GLU A 35 16.740 -3.892 9.565 1.00 89.04 O
|
| 290 |
+
ATOM 290 OE1 GLU A 35 16.821 -5.477 4.358 1.00 72.86 O
|
| 291 |
+
ATOM 291 OE2 GLU A 35 15.991 -3.944 3.019 1.00 69.76 O
|
| 292 |
+
ATOM 292 C ASP A 36 18.768 -3.321 11.765 1.00 89.58 C
|
| 293 |
+
ATOM 293 CA ASP A 36 19.180 -4.184 10.575 1.00 89.43 C
|
| 294 |
+
ATOM 294 CB ASP A 36 20.672 -4.517 10.659 1.00 88.24 C
|
| 295 |
+
ATOM 295 CG ASP A 36 21.557 -3.283 10.629 1.00 85.40 C
|
| 296 |
+
ATOM 296 N ASP A 36 18.874 -3.518 9.312 1.00 89.92 N
|
| 297 |
+
ATOM 297 O ASP A 36 18.780 -3.784 12.908 1.00 88.45 O
|
| 298 |
+
ATOM 298 OD1 ASP A 36 21.033 -2.153 10.741 1.00 83.67 O
|
| 299 |
+
ATOM 299 OD2 ASP A 36 22.789 -3.441 10.488 1.00 80.91 O
|
| 300 |
+
ATOM 300 C CYS A 37 19.149 -0.825 13.464 1.00 90.79 C
|
| 301 |
+
ATOM 301 CA CYS A 37 18.040 -1.070 12.446 1.00 91.39 C
|
| 302 |
+
ATOM 302 CB CYS A 37 16.764 -1.507 13.165 1.00 89.02 C
|
| 303 |
+
ATOM 303 N CYS A 37 18.444 -2.071 11.465 1.00 91.04 N
|
| 304 |
+
ATOM 304 O CYS A 37 18.875 -0.474 14.612 1.00 88.65 O
|
| 305 |
+
ATOM 305 SG CYS A 37 15.285 -1.431 12.131 1.00 77.25 S
|
| 306 |
+
ATOM 306 C LYS A 38 22.520 0.117 13.522 1.00 91.94 C
|
| 307 |
+
ATOM 307 CA LYS A 38 21.529 -0.931 14.022 1.00 91.99 C
|
| 308 |
+
ATOM 308 CB LYS A 38 22.235 -2.275 14.205 1.00 90.80 C
|
| 309 |
+
ATOM 309 CD LYS A 38 22.164 -4.626 15.103 1.00 82.89 C
|
| 310 |
+
ATOM 310 CE LYS A 38 21.301 -5.698 15.754 1.00 77.06 C
|
| 311 |
+
ATOM 311 CG LYS A 38 21.393 -3.325 14.914 1.00 86.26 C
|
| 312 |
+
ATOM 312 N LYS A 38 20.399 -1.065 13.107 1.00 91.93 N
|
| 313 |
+
ATOM 313 NZ LYS A 38 22.038 -6.989 15.899 1.00 69.54 N
|
| 314 |
+
ATOM 314 O LYS A 38 23.357 0.601 14.286 1.00 90.91 O
|
| 315 |
+
ATOM 315 C THR A 39 22.662 2.354 10.756 1.00 92.10 C
|
| 316 |
+
ATOM 316 CA THR A 39 23.380 1.356 11.661 1.00 91.77 C
|
| 317 |
+
ATOM 317 CB THR A 39 24.482 0.635 10.862 1.00 90.29 C
|
| 318 |
+
ATOM 318 CG2 THR A 39 25.305 -0.279 11.762 1.00 78.87 C
|
| 319 |
+
ATOM 319 N THR A 39 22.434 0.404 12.235 1.00 91.67 N
|
| 320 |
+
ATOM 320 O THR A 39 21.585 2.061 10.234 1.00 91.52 O
|
| 321 |
+
ATOM 321 OG1 THR A 39 23.878 -0.150 9.826 1.00 80.01 O
|
| 322 |
+
ATOM 322 C ILE A 40 23.822 4.788 8.779 1.00 91.54 C
|
| 323 |
+
ATOM 323 CA ILE A 40 22.739 4.514 9.819 1.00 92.32 C
|
| 324 |
+
ATOM 324 CB ILE A 40 22.377 5.814 10.571 1.00 91.68 C
|
| 325 |
+
ATOM 325 CD1 ILE A 40 20.863 6.739 12.421 1.00 86.49 C
|
| 326 |
+
ATOM 326 CG1 ILE A 40 21.150 5.590 11.463 1.00 89.29 C
|
| 327 |
+
ATOM 327 CG2 ILE A 40 22.134 6.959 9.584 1.00 88.72 C
|
| 328 |
+
ATOM 328 N ILE A 40 23.191 3.473 10.737 1.00 92.23 N
|
| 329 |
+
ATOM 329 O ILE A 40 24.994 4.961 9.123 1.00 89.97 O
|
| 330 |
+
ATOM 330 C TRP A 41 24.255 6.666 6.292 1.00 88.97 C
|
| 331 |
+
ATOM 331 CA TRP A 41 24.240 5.148 6.437 1.00 89.72 C
|
| 332 |
+
ATOM 332 CB TRP A 41 23.766 4.503 5.131 1.00 87.08 C
|
| 333 |
+
ATOM 333 CD1 TRP A 41 24.453 5.875 3.073 1.00 62.58 C
|
| 334 |
+
ATOM 334 CD2 TRP A 41 25.774 4.117 3.495 1.00 64.60 C
|
| 335 |
+
ATOM 335 CE2 TRP A 41 26.258 4.778 2.346 1.00 64.20 C
|
| 336 |
+
ATOM 336 CE3 TRP A 41 26.447 2.976 3.955 1.00 70.99 C
|
| 337 |
+
ATOM 337 CG TRP A 41 24.621 4.834 3.944 1.00 73.76 C
|
| 338 |
+
ATOM 338 CH2 TRP A 41 28.024 3.220 2.119 1.00 61.94 C
|
| 339 |
+
ATOM 339 CZ2 TRP A 41 27.385 4.337 1.648 1.00 74.32 C
|
| 340 |
+
ATOM 340 CZ3 TRP A 41 27.568 2.539 3.260 1.00 51.28 C
|
| 341 |
+
ATOM 341 N TRP A 41 23.388 4.740 7.549 1.00 89.23 N
|
| 342 |
+
ATOM 342 NE1 TRP A 41 25.435 5.846 2.108 1.00 76.21 N
|
| 343 |
+
ATOM 343 O TRP A 41 23.201 7.308 6.291 1.00 86.96 O
|
| 344 |
+
ATOM 344 C GLN A 42 26.422 8.826 4.610 1.00 85.75 C
|
| 345 |
+
ATOM 345 CA GLN A 42 25.577 8.642 5.867 1.00 86.67 C
|
| 346 |
+
ATOM 346 CB GLN A 42 26.252 9.326 7.058 1.00 84.65 C
|
| 347 |
+
ATOM 347 CD GLN A 42 27.416 11.395 7.938 1.00 73.50 C
|
| 348 |
+
ATOM 348 CG GLN A 42 26.597 10.788 6.813 1.00 77.61 C
|
| 349 |
+
ATOM 349 N GLN A 42 25.352 7.228 6.148 1.00 87.29 N
|
| 350 |
+
ATOM 350 NE2 GLN A 42 28.460 12.134 7.579 1.00 65.52 N
|
| 351 |
+
ATOM 351 O GLN A 42 27.571 8.383 4.558 1.00 82.73 O
|
| 352 |
+
ATOM 352 OE1 GLN A 42 27.112 11.200 9.119 1.00 69.31 O
|
| 353 |
+
ATOM 353 C GLU A 43 27.689 10.566 2.588 1.00 80.68 C
|
| 354 |
+
ATOM 354 CA GLU A 43 26.499 9.635 2.379 1.00 81.62 C
|
| 355 |
+
ATOM 355 CB GLU A 43 25.565 10.206 1.308 1.00 80.05 C
|
| 356 |
+
ATOM 356 CD GLU A 43 25.291 10.970 -1.099 1.00 72.41 C
|
| 357 |
+
ATOM 357 CG GLU A 43 26.211 10.345 -0.061 1.00 75.19 C
|
| 358 |
+
ATOM 358 N GLU A 43 25.775 9.414 3.627 1.00 82.85 N
|
| 359 |
+
ATOM 359 O GLU A 43 27.561 11.612 3.228 1.00 76.76 O
|
| 360 |
+
ATOM 360 OE1 GLU A 43 24.397 11.761 -0.719 1.00 68.48 O
|
| 361 |
+
ATOM 361 OE2 GLU A 43 25.466 10.667 -2.299 1.00 66.43 O
|
| 362 |
+
ATOM 362 C SER A 44 30.542 11.205 0.717 1.00 72.31 C
|
| 363 |
+
ATOM 363 CA SER A 44 30.031 11.052 2.145 1.00 71.95 C
|
| 364 |
+
ATOM 364 CB SER A 44 31.129 10.454 3.027 1.00 69.64 C
|
| 365 |
+
ATOM 365 N SER A 44 28.830 10.225 2.192 1.00 73.42 N
|
| 366 |
+
ATOM 366 O SER A 44 30.446 10.274 -0.085 1.00 68.15 O
|
| 367 |
+
ATOM 367 OG SER A 44 32.340 11.175 2.880 1.00 64.02 O
|
| 368 |
+
ATOM 368 C ARG A 45 32.802 12.532 -1.112 1.00 63.10 C
|
| 369 |
+
ATOM 369 CA ARG A 45 31.285 12.665 -1.039 1.00 62.55 C
|
| 370 |
+
ATOM 370 CB ARG A 45 30.858 14.059 -1.507 1.00 58.78 C
|
| 371 |
+
ATOM 371 CD ARG A 45 29.060 15.406 -2.644 1.00 55.87 C
|
| 372 |
+
ATOM 372 CG ARG A 45 29.370 14.184 -1.791 1.00 55.22 C
|
| 373 |
+
ATOM 373 CZ ARG A 45 27.082 16.440 -3.708 1.00 50.28 C
|
| 374 |
+
ATOM 374 N ARG A 45 30.801 12.409 0.314 1.00 63.72 N
|
| 375 |
+
ATOM 375 NE ARG A 45 27.628 15.530 -2.908 1.00 46.90 N
|
| 376 |
+
ATOM 376 NH1 ARG A 45 27.839 17.328 -4.343 1.00 34.94 N
|
| 377 |
+
ATOM 377 NH2 ARG A 45 25.767 16.463 -3.877 1.00 30.16 N
|
| 378 |
+
ATOM 378 O ARG A 45 33.395 12.706 -2.179 1.00 59.93 O
|
| 379 |
+
ATOM 379 C LYS A 46 35.213 10.757 -0.799 1.00 61.36 C
|
| 380 |
+
ATOM 380 CA LYS A 46 34.909 12.108 -0.159 1.00 60.30 C
|
| 381 |
+
ATOM 381 CB LYS A 46 35.605 12.212 1.199 1.00 56.89 C
|
| 382 |
+
ATOM 382 CD LYS A 46 36.498 13.694 3.028 1.00 55.25 C
|
| 383 |
+
ATOM 383 CE LYS A 46 36.511 15.098 3.617 1.00 45.62 C
|
| 384 |
+
ATOM 384 CG LYS A 46 35.647 13.623 1.766 1.00 53.93 C
|
| 385 |
+
ATOM 385 N LYS A 46 33.470 12.309 -0.014 1.00 61.21 N
|
| 386 |
+
ATOM 386 NZ LYS A 46 37.373 15.180 4.835 1.00 38.71 N
|
| 387 |
+
ATOM 387 O LYS A 46 34.627 9.740 -0.424 1.00 58.71 O
|
| 388 |
+
ATOM 388 C VAL A 47 36.510 8.464 -2.367 1.00 55.50 C
|
| 389 |
+
ATOM 389 CA VAL A 47 35.840 9.645 -3.065 1.00 55.31 C
|
| 390 |
+
ATOM 390 CB VAL A 47 36.725 10.152 -4.225 1.00 50.02 C
|
| 391 |
+
ATOM 391 CG1 VAL A 47 36.680 9.179 -5.403 1.00 40.76 C
|
| 392 |
+
ATOM 392 CG2 VAL A 47 36.285 11.548 -4.663 1.00 42.70 C
|
| 393 |
+
ATOM 393 N VAL A 47 35.569 10.703 -2.096 1.00 55.63 N
|
| 394 |
+
ATOM 394 O VAL A 47 36.350 7.315 -2.787 1.00 53.03 O
|
| 395 |
+
ATOM 395 C MET A 48 37.683 7.210 0.588 1.00 56.34 C
|
| 396 |
+
ATOM 396 CA MET A 48 38.140 7.774 -0.754 1.00 56.83 C
|
| 397 |
+
ATOM 397 CB MET A 48 39.556 8.338 -0.629 1.00 48.92 C
|
| 398 |
+
ATOM 398 CE MET A 48 42.202 10.299 -0.976 1.00 33.90 C
|
| 399 |
+
ATOM 399 CG MET A 48 40.250 8.554 -1.964 1.00 45.09 C
|
| 400 |
+
ATOM 400 N MET A 48 37.217 8.801 -1.229 1.00 56.03 N
|
| 401 |
+
ATOM 401 O MET A 48 38.476 6.616 1.319 1.00 52.92 O
|
| 402 |
+
ATOM 402 SD MET A 48 42.073 8.686 -1.797 1.00 41.05 S
|
| 403 |
+
ATOM 403 C ARG A 49 35.497 5.392 2.013 1.00 60.70 C
|
| 404 |
+
ATOM 404 CA ARG A 49 36.115 6.766 2.247 1.00 59.20 C
|
| 405 |
+
ATOM 405 CB ARG A 49 35.144 7.650 3.030 1.00 56.10 C
|
| 406 |
+
ATOM 406 CD ARG A 49 34.995 9.221 4.995 1.00 55.72 C
|
| 407 |
+
ATOM 407 CG ARG A 49 35.817 8.783 3.790 1.00 54.30 C
|
| 408 |
+
ATOM 408 CZ ARG A 49 35.240 10.779 6.899 1.00 51.12 C
|
| 409 |
+
ATOM 409 N ARG A 49 36.479 7.398 0.983 1.00 60.23 N
|
| 410 |
+
ATOM 410 NE ARG A 49 35.641 10.311 5.720 1.00 47.57 N
|
| 411 |
+
ATOM 411 NH1 ARG A 49 34.182 10.261 7.510 1.00 36.16 N
|
| 412 |
+
ATOM 412 NH2 ARG A 49 35.902 11.775 7.470 1.00 31.28 N
|
| 413 |
+
ATOM 413 O ARG A 49 34.889 5.148 0.969 1.00 58.66 O
|
| 414 |
+
ATOM 414 C SER A 50 34.017 3.036 3.224 1.00 67.33 C
|
| 415 |
+
ATOM 415 CA SER A 50 35.489 3.068 2.827 1.00 65.42 C
|
| 416 |
+
ATOM 416 CB SER A 50 36.303 2.195 3.784 1.00 61.55 C
|
| 417 |
+
ATOM 417 N SER A 50 36.006 4.433 2.817 1.00 66.05 N
|
| 418 |
+
ATOM 418 O SER A 50 33.535 3.938 3.912 1.00 65.30 O
|
| 419 |
+
ATOM 419 OG SER A 50 36.027 2.533 5.133 1.00 59.37 O
|
| 420 |
+
ATOM 420 C PRO A 51 31.608 2.040 4.450 1.00 69.43 C
|
| 421 |
+
ATOM 421 CA PRO A 51 31.807 2.108 2.937 1.00 67.79 C
|
| 422 |
+
ATOM 422 CB PRO A 51 31.451 0.772 2.280 1.00 65.32 C
|
| 423 |
+
ATOM 423 CD PRO A 51 33.683 1.349 1.503 1.00 60.33 C
|
| 424 |
+
ATOM 424 CG PRO A 51 32.409 0.641 1.139 1.00 60.75 C
|
| 425 |
+
ATOM 425 N PRO A 51 33.208 2.307 2.560 1.00 68.55 N
|
| 426 |
+
ATOM 426 O PRO A 51 30.579 2.492 4.961 1.00 68.67 O
|
| 427 |
+
ATOM 427 C GLU A 52 32.432 2.738 7.284 1.00 69.26 C
|
| 428 |
+
ATOM 428 CA GLU A 52 32.405 1.375 6.600 1.00 69.74 C
|
| 429 |
+
ATOM 429 CB GLU A 52 33.518 0.484 7.161 1.00 63.90 C
|
| 430 |
+
ATOM 430 CD GLU A 52 34.146 -1.283 5.447 1.00 57.27 C
|
| 431 |
+
ATOM 431 CG GLU A 52 33.408 -0.975 6.740 1.00 56.71 C
|
| 432 |
+
ATOM 432 N GLU A 52 32.536 1.507 5.152 1.00 69.04 N
|
| 433 |
+
ATOM 433 O GLU A 52 31.817 2.923 8.337 1.00 66.28 O
|
| 434 |
+
ATOM 434 OE1 GLU A 52 34.813 -0.378 4.897 1.00 56.69 O
|
| 435 |
+
ATOM 435 OE2 GLU A 52 34.056 -2.441 4.979 1.00 50.51 O
|
| 436 |
+
ATOM 436 C SER A 53 32.034 5.692 7.126 1.00 74.04 C
|
| 437 |
+
ATOM 437 CA SER A 53 33.314 4.882 7.303 1.00 73.67 C
|
| 438 |
+
ATOM 438 CB SER A 53 34.498 5.646 6.710 1.00 70.90 C
|
| 439 |
+
ATOM 439 N SER A 53 33.194 3.564 6.688 1.00 74.08 N
|
| 440 |
+
ATOM 440 O SER A 53 31.860 6.734 7.761 1.00 71.10 O
|
| 441 |
+
ATOM 441 OG SER A 53 34.256 5.971 5.352 1.00 64.93 O
|
| 442 |
+
ATOM 442 C GLN A 54 28.768 5.386 6.942 1.00 81.78 C
|
| 443 |
+
ATOM 443 CA GLN A 54 29.901 5.876 6.043 1.00 80.74 C
|
| 444 |
+
ATOM 444 CB GLN A 54 29.514 5.708 4.573 1.00 78.45 C
|
| 445 |
+
ATOM 445 CD GLN A 54 30.060 6.219 2.155 1.00 68.65 C
|
| 446 |
+
ATOM 446 CG GLN A 54 30.504 6.336 3.601 1.00 72.54 C
|
| 447 |
+
ATOM 447 N GLN A 54 31.144 5.167 6.330 1.00 80.40 N
|
| 448 |
+
ATOM 448 NE2 GLN A 54 31.009 5.949 1.264 1.00 60.75 N
|
| 449 |
+
ATOM 449 O GLN A 54 27.605 5.732 6.729 1.00 80.02 O
|
| 450 |
+
ATOM 450 OE1 GLN A 54 28.876 6.368 1.840 1.00 66.29 O
|
| 451 |
+
ATOM 451 C LEU A 55 28.454 4.388 10.174 1.00 85.94 C
|
| 452 |
+
ATOM 452 CA LEU A 55 28.129 3.997 8.735 1.00 85.73 C
|
| 453 |
+
ATOM 453 CB LEU A 55 28.059 2.473 8.613 1.00 84.25 C
|
| 454 |
+
ATOM 454 CD1 LEU A 55 27.864 0.437 7.162 1.00 77.59 C
|
| 455 |
+
ATOM 455 CD2 LEU A 55 26.048 2.168 7.141 1.00 78.31 C
|
| 456 |
+
ATOM 456 CG LEU A 55 27.547 1.923 7.279 1.00 81.37 C
|
| 457 |
+
ATOM 457 N LEU A 55 29.121 4.539 7.813 1.00 85.19 N
|
| 458 |
+
ATOM 458 O LEU A 55 29.624 4.443 10.557 1.00 84.92 O
|
| 459 |
+
ATOM 459 C PHE A 56 26.619 3.994 13.088 1.00 88.27 C
|
| 460 |
+
ATOM 460 CA PHE A 56 27.686 4.794 12.349 1.00 87.42 C
|
| 461 |
+
ATOM 461 CB PHE A 56 27.652 6.257 12.801 1.00 86.64 C
|
| 462 |
+
ATOM 462 CD1 PHE A 56 26.150 7.666 11.355 1.00 85.12 C
|
| 463 |
+
ATOM 463 CD2 PHE A 56 25.301 6.872 13.445 1.00 85.43 C
|
| 464 |
+
ATOM 464 CE1 PHE A 56 24.939 8.305 11.100 1.00 83.58 C
|
| 465 |
+
ATOM 465 CE2 PHE A 56 24.087 7.507 13.197 1.00 83.72 C
|
| 466 |
+
ATOM 466 CG PHE A 56 26.342 6.946 12.528 1.00 86.31 C
|
| 467 |
+
ATOM 467 CZ PHE A 56 23.909 8.225 12.024 1.00 80.56 C
|
| 468 |
+
ATOM 468 N PHE A 56 27.500 4.698 10.907 1.00 86.99 N
|
| 469 |
+
ATOM 469 O PHE A 56 25.511 3.810 12.578 1.00 87.65 O
|
| 470 |
+
ATOM 470 C SER A 57 25.148 3.406 15.797 1.00 91.18 C
|
| 471 |
+
ATOM 471 CA SER A 57 26.153 2.614 14.968 1.00 90.48 C
|
| 472 |
+
ATOM 472 CB SER A 57 26.994 1.723 15.884 1.00 89.43 C
|
| 473 |
+
ATOM 473 N SER A 57 27.010 3.500 14.188 1.00 90.12 N
|
| 474 |
+
ATOM 474 O SER A 57 25.499 4.417 16.409 1.00 90.86 O
|
| 475 |
+
ATOM 475 OG SER A 57 26.165 0.950 16.733 1.00 85.36 O
|
| 476 |
+
ATOM 476 C ILE A 58 23.285 3.344 18.177 1.00 92.43 C
|
| 477 |
+
ATOM 477 CA ILE A 58 22.857 3.419 16.714 1.00 92.67 C
|
| 478 |
+
ATOM 478 CB ILE A 58 21.519 2.674 16.508 1.00 91.81 C
|
| 479 |
+
ATOM 479 CD1 ILE A 58 20.630 4.398 14.835 1.00 82.40 C
|
| 480 |
+
ATOM 480 CG1 ILE A 58 20.970 2.939 15.101 1.00 86.48 C
|
| 481 |
+
ATOM 481 CG2 ILE A 58 20.502 3.083 17.578 1.00 85.47 C
|
| 482 |
+
ATOM 482 N ILE A 58 23.908 2.872 15.863 1.00 92.49 N
|
| 483 |
+
ATOM 483 O ILE A 58 22.940 4.217 18.977 1.00 91.55 O
|
| 484 |
+
ATOM 484 C GLU A 59 25.490 3.312 20.348 1.00 91.22 C
|
| 485 |
+
ATOM 485 CA GLU A 59 24.577 2.169 19.911 1.00 91.31 C
|
| 486 |
+
ATOM 486 CB GLU A 59 25.310 0.831 20.044 1.00 89.89 C
|
| 487 |
+
ATOM 487 CD GLU A 59 25.128 -1.700 20.157 1.00 78.33 C
|
| 488 |
+
ATOM 488 CG GLU A 59 24.396 -0.382 19.960 1.00 83.00 C
|
| 489 |
+
ATOM 489 N GLU A 59 24.106 2.363 18.543 1.00 91.57 N
|
| 490 |
+
ATOM 490 O GLU A 59 25.695 3.526 21.545 1.00 90.08 O
|
| 491 |
+
ATOM 491 OE1 GLU A 59 26.377 -1.692 20.250 1.00 73.48 O
|
| 492 |
+
ATOM 492 OE2 GLU A 59 24.447 -2.748 20.218 1.00 70.81 O
|
| 493 |
+
ATOM 493 C ASP A 60 26.157 6.385 20.016 1.00 90.18 C
|
| 494 |
+
ATOM 494 CA ASP A 60 26.939 5.112 19.701 1.00 89.80 C
|
| 495 |
+
ATOM 495 CB ASP A 60 27.909 5.363 18.544 1.00 88.82 C
|
| 496 |
+
ATOM 496 CG ASP A 60 28.893 4.226 18.337 1.00 85.86 C
|
| 497 |
+
ATOM 497 N ASP A 60 26.039 4.008 19.383 1.00 89.82 N
|
| 498 |
+
ATOM 498 O ASP A 60 26.734 7.381 20.461 1.00 89.54 O
|
| 499 |
+
ATOM 499 OD1 ASP A 60 29.201 3.502 19.309 1.00 83.10 O
|
| 500 |
+
ATOM 500 OD2 ASP A 60 29.367 4.053 17.194 1.00 83.48 O
|
| 501 |
+
ATOM 501 C ILE A 61 23.622 7.695 21.398 1.00 92.23 C
|
| 502 |
+
ATOM 502 CA ILE A 61 24.036 7.586 19.932 1.00 92.40 C
|
| 503 |
+
ATOM 503 CB ILE A 61 22.785 7.550 19.025 1.00 92.05 C
|
| 504 |
+
ATOM 504 CD1 ILE A 61 22.032 7.303 16.588 1.00 90.15 C
|
| 505 |
+
ATOM 505 CG1 ILE A 61 23.198 7.480 17.550 1.00 91.47 C
|
| 506 |
+
ATOM 506 CG2 ILE A 61 21.892 8.765 19.287 1.00 91.25 C
|
| 507 |
+
ATOM 507 N ILE A 61 24.869 6.404 19.741 1.00 92.18 N
|
| 508 |
+
ATOM 508 O ILE A 61 23.090 6.742 21.973 1.00 91.50 O
|
| 509 |
+
ATOM 509 C GLN A 62 22.059 9.613 23.417 1.00 92.18 C
|
| 510 |
+
ATOM 510 CA GLN A 62 23.499 9.111 23.385 1.00 92.02 C
|
| 511 |
+
ATOM 511 CB GLN A 62 24.431 10.148 24.014 1.00 91.04 C
|
| 512 |
+
ATOM 512 CD GLN A 62 25.041 11.486 26.074 1.00 81.80 C
|
| 513 |
+
ATOM 513 CG GLN A 62 24.030 10.560 25.424 1.00 86.25 C
|
| 514 |
+
ATOM 514 N GLN A 62 23.920 8.805 22.022 1.00 92.14 N
|
| 515 |
+
ATOM 515 NE2 GLN A 62 24.557 12.580 26.654 1.00 74.56 N
|
| 516 |
+
ATOM 516 O GLN A 62 21.254 9.156 24.231 1.00 91.46 O
|
| 517 |
+
ATOM 517 OE1 GLN A 62 26.247 11.221 26.058 1.00 79.03 O
|
| 518 |
+
ATOM 518 C GLU A 63 20.171 11.917 21.219 1.00 93.00 C
|
| 519 |
+
ATOM 519 CA GLU A 63 20.379 11.150 22.522 1.00 92.59 C
|
| 520 |
+
ATOM 520 CB GLU A 63 20.137 12.072 23.719 1.00 91.75 C
|
| 521 |
+
ATOM 521 CD GLU A 63 20.797 14.198 24.944 1.00 85.86 C
|
| 522 |
+
ATOM 522 CG GLU A 63 21.072 13.271 23.770 1.00 88.34 C
|
| 523 |
+
ATOM 523 N GLU A 63 21.715 10.567 22.584 1.00 92.42 N
|
| 524 |
+
ATOM 524 O GLU A 63 21.133 12.206 20.503 1.00 92.69 O
|
| 525 |
+
ATOM 525 OE1 GLU A 63 19.849 13.932 25.718 1.00 83.68 O
|
| 526 |
+
ATOM 526 OE2 GLU A 63 21.534 15.198 25.091 1.00 81.82 O
|
| 527 |
+
ATOM 527 C VAL A 64 17.767 14.298 20.374 1.00 94.11 C
|
| 528 |
+
ATOM 528 CA VAL A 64 18.522 13.086 19.832 1.00 94.33 C
|
| 529 |
+
ATOM 529 CB VAL A 64 17.646 12.325 18.812 1.00 93.18 C
|
| 530 |
+
ATOM 530 CG1 VAL A 64 17.339 13.205 17.601 1.00 75.63 C
|
| 531 |
+
ATOM 531 CG2 VAL A 64 18.336 11.033 18.377 1.00 74.87 C
|
| 532 |
+
ATOM 532 N VAL A 64 18.932 12.225 20.935 1.00 94.26 N
|
| 533 |
+
ATOM 533 O VAL A 64 16.885 14.158 21.224 1.00 93.26 O
|
| 534 |
+
ATOM 534 C ARG A 65 16.821 17.432 19.228 1.00 94.29 C
|
| 535 |
+
ATOM 535 CA ARG A 65 17.511 16.705 20.377 1.00 94.27 C
|
| 536 |
+
ATOM 536 CB ARG A 65 18.582 17.604 20.998 1.00 93.58 C
|
| 537 |
+
ATOM 537 CD ARG A 65 20.338 17.923 22.776 1.00 88.87 C
|
| 538 |
+
ATOM 538 CG ARG A 65 19.278 16.993 22.203 1.00 91.05 C
|
| 539 |
+
ATOM 539 CZ ARG A 65 22.142 17.777 24.461 1.00 84.02 C
|
| 540 |
+
ATOM 540 N ARG A 65 18.097 15.447 19.925 1.00 94.15 N
|
| 541 |
+
ATOM 541 NE ARG A 65 21.003 17.335 23.935 1.00 86.55 N
|
| 542 |
+
ATOM 542 NH1 ARG A 65 22.767 18.826 23.939 1.00 71.97 N
|
| 543 |
+
ATOM 543 NH2 ARG A 65 22.660 17.166 25.516 1.00 70.89 N
|
| 544 |
+
ATOM 544 O ARG A 65 17.417 17.636 18.168 1.00 93.87 O
|
| 545 |
+
ATOM 545 C MET A 66 15.072 20.074 18.686 1.00 94.56 C
|
| 546 |
+
ATOM 546 CA MET A 66 14.856 18.575 18.499 1.00 94.73 C
|
| 547 |
+
ATOM 547 CB MET A 66 13.366 18.243 18.610 1.00 93.45 C
|
| 548 |
+
ATOM 548 CE MET A 66 11.285 18.927 15.029 1.00 69.78 C
|
| 549 |
+
ATOM 549 CG MET A 66 12.509 18.909 17.546 1.00 82.98 C
|
| 550 |
+
ATOM 550 N MET A 66 15.627 17.812 19.476 1.00 94.70 N
|
| 551 |
+
ATOM 551 O MET A 66 15.079 20.567 19.815 1.00 93.78 O
|
| 552 |
+
ATOM 552 SD MET A 66 12.564 18.020 15.942 1.00 70.15 S
|
| 553 |
+
ATOM 553 C GLY A 67 16.737 22.743 17.759 1.00 94.36 C
|
| 554 |
+
ATOM 554 CA GLY A 67 15.311 22.233 17.659 1.00 94.41 C
|
| 555 |
+
ATOM 555 N GLY A 67 15.226 20.782 17.611 1.00 94.34 N
|
| 556 |
+
ATOM 556 O GLY A 67 17.681 22.037 17.402 1.00 93.75 O
|
| 557 |
+
ATOM 557 C HIS A 68 18.603 24.319 19.803 1.00 92.46 C
|
| 558 |
+
ATOM 558 CA HIS A 68 18.082 24.637 18.406 1.00 93.83 C
|
| 559 |
+
ATOM 559 CB HIS A 68 17.951 26.151 18.228 1.00 92.78 C
|
| 560 |
+
ATOM 560 CD2 HIS A 68 17.690 25.972 15.653 1.00 85.48 C
|
| 561 |
+
ATOM 561 CE1 HIS A 68 16.522 27.800 15.330 1.00 87.82 C
|
| 562 |
+
ATOM 562 CG HIS A 68 17.504 26.557 16.859 1.00 90.41 C
|
| 563 |
+
ATOM 563 N HIS A 68 16.803 23.981 18.157 1.00 93.68 N
|
| 564 |
+
ATOM 564 ND1 HIS A 68 16.770 27.700 16.626 1.00 82.09 N
|
| 565 |
+
ATOM 565 NE2 HIS A 68 17.070 26.764 14.718 1.00 89.70 N
|
| 566 |
+
ATOM 566 O HIS A 68 18.656 25.198 20.666 1.00 89.20 O
|
| 567 |
+
ATOM 567 C ARG A 69 20.852 22.306 21.453 1.00 92.10 C
|
| 568 |
+
ATOM 568 CA ARG A 69 19.369 22.650 21.354 1.00 92.53 C
|
| 569 |
+
ATOM 569 CB ARG A 69 18.524 21.459 21.810 1.00 91.40 C
|
| 570 |
+
ATOM 570 CD ARG A 69 16.723 22.810 22.939 1.00 81.37 C
|
| 571 |
+
ATOM 571 CG ARG A 69 17.034 21.754 21.887 1.00 86.38 C
|
| 572 |
+
ATOM 572 CZ ARG A 69 14.589 24.057 22.988 1.00 74.55 C
|
| 573 |
+
ATOM 573 N ARG A 69 19.012 23.044 19.995 1.00 92.82 N
|
| 574 |
+
ATOM 574 NE ARG A 69 15.286 22.939 23.164 1.00 76.28 N
|
| 575 |
+
ATOM 575 NH1 ARG A 69 15.186 25.171 22.579 1.00 57.03 N
|
| 576 |
+
ATOM 576 NH2 ARG A 69 13.285 24.063 23.223 1.00 53.15 N
|
| 577 |
+
ATOM 577 O ARG A 69 21.318 21.838 22.493 1.00 90.61 O
|
| 578 |
+
ATOM 578 C THR A 70 23.706 23.675 20.060 1.00 91.89 C
|
| 579 |
+
ATOM 579 CA THR A 70 23.062 22.354 20.470 1.00 91.98 C
|
| 580 |
+
ATOM 580 CB THR A 70 23.531 21.236 19.521 1.00 91.27 C
|
| 581 |
+
ATOM 581 CG2 THR A 70 22.957 19.885 19.938 1.00 86.16 C
|
| 582 |
+
ATOM 582 N THR A 70 21.608 22.468 20.478 1.00 92.08 N
|
| 583 |
+
ATOM 583 O THR A 70 23.074 24.500 19.396 1.00 90.97 O
|
| 584 |
+
ATOM 584 OG1 THR A 70 23.098 21.535 18.188 1.00 87.24 O
|
| 585 |
+
ATOM 585 C GLU A 71 25.703 25.292 18.721 1.00 90.62 C
|
| 586 |
+
ATOM 586 CA GLU A 71 25.619 25.070 20.229 1.00 90.09 C
|
| 587 |
+
ATOM 587 CB GLU A 71 27.025 25.018 20.831 1.00 88.38 C
|
| 588 |
+
ATOM 588 CD GLU A 71 29.231 26.219 21.212 1.00 76.09 C
|
| 589 |
+
ATOM 589 CG GLU A 71 27.823 26.300 20.645 1.00 80.52 C
|
| 590 |
+
ATOM 590 N GLU A 71 24.880 23.851 20.543 1.00 90.18 N
|
| 591 |
+
ATOM 591 O GLU A 71 25.523 26.414 18.242 1.00 89.77 O
|
| 592 |
+
ATOM 592 OE1 GLU A 71 29.585 25.178 21.811 1.00 71.60 O
|
| 593 |
+
ATOM 593 OE2 GLU A 71 29.986 27.205 21.058 1.00 68.03 O
|
| 594 |
+
ATOM 594 C GLY A 72 24.857 24.892 15.865 1.00 91.84 C
|
| 595 |
+
ATOM 595 CA GLY A 72 26.107 24.356 16.539 1.00 91.20 C
|
| 596 |
+
ATOM 596 N GLY A 72 25.972 24.236 17.981 1.00 91.05 N
|
| 597 |
+
ATOM 597 O GLY A 72 24.936 25.788 15.021 1.00 91.38 O
|
| 598 |
+
ATOM 598 C LEU A 73 22.011 26.216 16.138 1.00 92.97 C
|
| 599 |
+
ATOM 599 CA LEU A 73 22.420 24.846 15.607 1.00 93.38 C
|
| 600 |
+
ATOM 600 CB LEU A 73 21.298 23.835 15.854 1.00 93.09 C
|
| 601 |
+
ATOM 601 CD1 LEU A 73 20.213 21.613 15.434 1.00 91.53 C
|
| 602 |
+
ATOM 602 CD2 LEU A 73 21.427 22.786 13.577 1.00 91.26 C
|
| 603 |
+
ATOM 603 CG LEU A 73 21.387 22.520 15.078 1.00 92.81 C
|
| 604 |
+
ATOM 604 N LEU A 73 23.659 24.395 16.230 1.00 93.08 N
|
| 605 |
+
ATOM 605 O LEU A 73 21.407 27.012 15.415 1.00 92.15 O
|
| 606 |
+
ATOM 606 C GLU A 74 22.843 28.878 17.274 1.00 92.14 C
|
| 607 |
+
ATOM 607 CA GLU A 74 22.016 27.799 17.966 1.00 92.60 C
|
| 608 |
+
ATOM 608 CB GLU A 74 22.297 27.806 19.471 1.00 90.90 C
|
| 609 |
+
ATOM 609 CD GLU A 74 22.074 29.041 21.679 1.00 76.36 C
|
| 610 |
+
ATOM 610 CG GLU A 74 21.809 29.059 20.183 1.00 81.02 C
|
| 611 |
+
ATOM 611 N GLU A 74 22.288 26.481 17.399 1.00 93.01 N
|
| 612 |
+
ATOM 612 O GLU A 74 22.337 29.962 16.979 1.00 90.71 O
|
| 613 |
+
ATOM 613 OE1 GLU A 74 22.707 28.080 22.172 1.00 71.73 O
|
| 614 |
+
ATOM 614 OE2 GLU A 74 21.645 29.996 22.365 1.00 70.38 O
|
| 615 |
+
ATOM 615 C LYS A 75 24.813 29.590 14.868 1.00 92.13 C
|
| 616 |
+
ATOM 616 CA LYS A 75 24.953 29.525 16.386 1.00 92.03 C
|
| 617 |
+
ATOM 617 CB LYS A 75 26.398 29.201 16.767 1.00 90.29 C
|
| 618 |
+
ATOM 618 CD LYS A 75 28.774 30.009 16.965 1.00 75.58 C
|
| 619 |
+
ATOM 619 CE LYS A 75 29.784 31.066 16.539 1.00 67.14 C
|
| 620 |
+
ATOM 620 CG LYS A 75 27.399 30.274 16.364 1.00 80.60 C
|
| 621 |
+
ATOM 621 N LYS A 75 24.039 28.539 16.957 1.00 92.40 N
|
| 622 |
+
ATOM 622 NZ LYS A 75 31.130 30.819 17.139 1.00 59.36 N
|
| 623 |
+
ATOM 623 O LYS A 75 24.836 30.675 14.283 1.00 91.03 O
|
| 624 |
+
ATOM 624 C PHE A 76 23.504 28.181 12.008 1.00 91.77 C
|
| 625 |
+
ATOM 625 CA PHE A 76 24.810 28.425 12.753 1.00 91.83 C
|
| 626 |
+
ATOM 626 CB PHE A 76 25.824 27.330 12.410 1.00 90.94 C
|
| 627 |
+
ATOM 627 CD1 PHE A 76 27.808 28.741 13.045 1.00 85.38 C
|
| 628 |
+
ATOM 628 CD2 PHE A 76 27.775 26.451 13.730 1.00 85.64 C
|
| 629 |
+
ATOM 629 CE1 PHE A 76 29.047 28.913 13.659 1.00 86.02 C
|
| 630 |
+
ATOM 630 CE2 PHE A 76 29.013 26.614 14.345 1.00 86.40 C
|
| 631 |
+
ATOM 631 CG PHE A 76 27.162 27.512 13.074 1.00 89.10 C
|
| 632 |
+
ATOM 632 CZ PHE A 76 29.647 27.845 14.309 1.00 84.51 C
|
| 633 |
+
ATOM 633 N PHE A 76 24.583 28.481 14.193 1.00 91.47 N
|
| 634 |
+
ATOM 634 O PHE A 76 23.482 28.161 10.776 1.00 90.69 O
|
| 635 |
+
ATOM 635 C ALA A 77 19.840 28.477 12.577 1.00 92.30 C
|
| 636 |
+
ATOM 636 CA ALA A 77 21.044 27.707 12.042 1.00 92.79 C
|
| 637 |
+
ATOM 637 CB ALA A 77 20.796 26.204 12.137 1.00 91.95 C
|
| 638 |
+
ATOM 638 N ALA A 77 22.262 28.069 12.763 1.00 92.64 N
|
| 639 |
+
ATOM 639 O ALA A 77 18.706 27.997 12.504 1.00 90.52 O
|
| 640 |
+
ATOM 640 C ARG A 78 18.068 31.036 12.583 1.00 91.83 C
|
| 641 |
+
ATOM 641 CA ARG A 78 19.021 30.534 13.662 1.00 91.67 C
|
| 642 |
+
ATOM 642 CB ARG A 78 19.603 31.718 14.440 1.00 88.73 C
|
| 643 |
+
ATOM 643 CD ARG A 78 20.282 32.599 16.698 1.00 72.25 C
|
| 644 |
+
ATOM 644 CG ARG A 78 20.084 31.361 15.837 1.00 76.24 C
|
| 645 |
+
ATOM 645 CZ ARG A 78 20.853 33.123 19.048 1.00 63.45 C
|
| 646 |
+
ATOM 646 N ARG A 78 20.090 29.727 13.083 1.00 92.07 N
|
| 647 |
+
ATOM 647 NE ARG A 78 20.706 32.252 18.052 1.00 66.50 N
|
| 648 |
+
ATOM 648 NH1 ARG A 78 20.611 34.415 18.859 1.00 53.03 N
|
| 649 |
+
ATOM 649 NH2 ARG A 78 21.245 32.698 20.240 1.00 47.83 N
|
| 650 |
+
ATOM 650 O ARG A 78 16.912 31.356 12.869 1.00 90.45 O
|
| 651 |
+
ATOM 651 C ASP A 79 16.826 30.384 9.750 1.00 93.13 C
|
| 652 |
+
ATOM 652 CA ASP A 79 17.772 31.478 10.238 1.00 92.89 C
|
| 653 |
+
ATOM 653 CB ASP A 79 18.674 31.942 9.092 1.00 91.76 C
|
| 654 |
+
ATOM 654 CG ASP A 79 19.622 30.859 8.607 1.00 88.32 C
|
| 655 |
+
ATOM 655 N ASP A 79 18.575 31.015 11.366 1.00 92.78 N
|
| 656 |
+
ATOM 656 O ASP A 79 15.983 30.625 8.884 1.00 92.50 O
|
| 657 |
+
ATOM 657 OD1 ASP A 79 20.261 30.188 9.446 1.00 86.23 O
|
| 658 |
+
ATOM 658 OD2 ASP A 79 19.731 30.676 7.375 1.00 86.15 O
|
| 659 |
+
ATOM 659 C ILE A 80 15.011 27.724 11.044 1.00 93.94 C
|
| 660 |
+
ATOM 660 CA ILE A 80 16.035 27.988 9.943 1.00 93.82 C
|
| 661 |
+
ATOM 661 CB ILE A 80 16.892 26.727 9.693 1.00 93.22 C
|
| 662 |
+
ATOM 662 CD1 ILE A 80 17.432 27.412 7.284 1.00 87.30 C
|
| 663 |
+
ATOM 663 CG1 ILE A 80 17.977 27.016 8.649 1.00 90.83 C
|
| 664 |
+
ATOM 664 CG2 ILE A 80 16.010 25.554 9.257 1.00 90.58 C
|
| 665 |
+
ATOM 665 N ILE A 80 16.863 29.134 10.304 1.00 93.69 N
|
| 666 |
+
ATOM 666 O ILE A 80 15.348 27.744 12.230 1.00 93.42 O
|
| 667 |
+
ATOM 667 C PRO A 81 13.198 26.013 12.553 1.00 94.76 C
|
| 668 |
+
ATOM 668 CA PRO A 81 12.746 27.179 11.675 1.00 94.63 C
|
| 669 |
+
ATOM 669 CB PRO A 81 11.501 26.803 10.868 1.00 93.92 C
|
| 670 |
+
ATOM 670 CD PRO A 81 13.087 27.619 9.215 1.00 89.74 C
|
| 671 |
+
ATOM 671 CG PRO A 81 11.634 27.562 9.587 1.00 91.44 C
|
| 672 |
+
ATOM 672 N PRO A 81 13.726 27.525 10.643 1.00 94.50 N
|
| 673 |
+
ATOM 673 O PRO A 81 13.689 25.005 12.040 1.00 94.40 O
|
| 674 |
+
ATOM 674 C GLU A 82 12.913 23.798 14.581 1.00 94.21 C
|
| 675 |
+
ATOM 675 CA GLU A 82 13.492 25.189 14.827 1.00 94.23 C
|
| 676 |
+
ATOM 676 CB GLU A 82 13.152 25.657 16.245 1.00 92.46 C
|
| 677 |
+
ATOM 677 CD GLU A 82 13.423 25.264 18.739 1.00 74.89 C
|
| 678 |
+
ATOM 678 CG GLU A 82 13.661 24.727 17.337 1.00 79.77 C
|
| 679 |
+
ATOM 679 N GLU A 82 13.002 26.146 13.840 1.00 94.21 N
|
| 680 |
+
ATOM 680 O GLU A 82 13.565 22.790 14.860 1.00 93.49 O
|
| 681 |
+
ATOM 681 OE1 GLU A 82 12.944 26.413 18.877 1.00 70.52 O
|
| 682 |
+
ATOM 682 OE2 GLU A 82 13.721 24.530 19.709 1.00 69.74 O
|
| 683 |
+
ATOM 683 C ASP A 83 11.502 21.649 12.664 1.00 95.44 C
|
| 684 |
+
ATOM 684 CA ASP A 83 10.988 22.418 13.879 1.00 95.40 C
|
| 685 |
+
ATOM 685 CB ASP A 83 9.474 22.618 13.772 1.00 94.72 C
|
| 686 |
+
ATOM 686 CG ASP A 83 9.075 23.535 12.630 1.00 92.31 C
|
| 687 |
+
ATOM 687 N ASP A 83 11.666 23.704 14.011 1.00 95.29 N
|
| 688 |
+
ATOM 688 O ASP A 83 11.075 20.521 12.412 1.00 95.02 O
|
| 689 |
+
ATOM 689 OD1 ASP A 83 9.967 24.042 11.915 1.00 88.13 O
|
| 690 |
+
ATOM 690 OD2 ASP A 83 7.859 23.754 12.443 1.00 89.33 O
|
| 691 |
+
ATOM 691 C ARG A 84 14.591 21.096 11.396 1.00 95.80 C
|
| 692 |
+
ATOM 692 CA ARG A 84 13.199 21.532 10.953 1.00 95.83 C
|
| 693 |
+
ATOM 693 CB ARG A 84 13.297 22.396 9.694 1.00 95.29 C
|
| 694 |
+
ATOM 694 CD ARG A 84 12.107 23.529 7.784 1.00 90.50 C
|
| 695 |
+
ATOM 695 CG ARG A 84 11.972 22.590 8.975 1.00 93.27 C
|
| 696 |
+
ATOM 696 CZ ARG A 84 13.626 23.799 5.852 1.00 84.66 C
|
| 697 |
+
ATOM 697 N ARG A 84 12.513 22.253 12.019 1.00 95.76 N
|
| 698 |
+
ATOM 698 NE ARG A 84 13.139 23.075 6.856 1.00 87.96 N
|
| 699 |
+
ATOM 699 NH1 ARG A 84 13.182 25.030 5.626 1.00 76.20 N
|
| 700 |
+
ATOM 700 NH2 ARG A 84 14.563 23.288 5.068 1.00 74.27 N
|
| 701 |
+
ATOM 701 O ARG A 84 15.285 20.380 10.669 1.00 95.44 O
|
| 702 |
+
ATOM 702 C CYS A 85 16.358 20.199 14.150 1.00 95.68 C
|
| 703 |
+
ATOM 703 CA CYS A 85 16.330 21.269 13.065 1.00 95.79 C
|
| 704 |
+
ATOM 704 CB CYS A 85 16.940 22.564 13.599 1.00 95.28 C
|
| 705 |
+
ATOM 705 N CYS A 85 14.970 21.499 12.594 1.00 95.64 N
|
| 706 |
+
ATOM 706 O CYS A 85 15.463 20.143 14.996 1.00 95.32 O
|
| 707 |
+
ATOM 707 SG CYS A 85 17.100 23.861 12.352 1.00 89.94 S
|
| 708 |
+
ATOM 708 C PHE A 86 19.041 17.895 15.210 1.00 95.51 C
|
| 709 |
+
ATOM 709 CA PHE A 86 17.578 18.320 15.176 1.00 95.68 C
|
| 710 |
+
ATOM 710 CB PHE A 86 16.680 17.093 14.993 1.00 95.51 C
|
| 711 |
+
ATOM 711 CD1 PHE A 86 16.607 16.639 12.520 1.00 94.55 C
|
| 712 |
+
ATOM 712 CD2 PHE A 86 17.774 15.097 13.926 1.00 94.25 C
|
| 713 |
+
ATOM 713 CE1 PHE A 86 16.928 15.871 11.403 1.00 93.47 C
|
| 714 |
+
ATOM 714 CE2 PHE A 86 18.099 14.325 12.815 1.00 93.55 C
|
| 715 |
+
ATOM 715 CG PHE A 86 17.027 16.260 13.789 1.00 95.25 C
|
| 716 |
+
ATOM 716 CZ PHE A 86 17.674 14.712 11.554 1.00 92.90 C
|
| 717 |
+
ATOM 717 N PHE A 86 17.345 19.290 14.113 1.00 95.59 N
|
| 718 |
+
ATOM 718 O PHE A 86 19.775 18.102 14.242 1.00 95.11 O
|
| 719 |
+
ATOM 719 C SER A 87 20.958 15.523 17.032 1.00 94.41 C
|
| 720 |
+
ATOM 720 CA SER A 87 20.879 16.954 16.508 1.00 94.44 C
|
| 721 |
+
ATOM 721 CB SER A 87 21.612 17.897 17.463 1.00 93.79 C
|
| 722 |
+
ATOM 722 N SER A 87 19.494 17.378 16.334 1.00 94.38 N
|
| 723 |
+
ATOM 723 O SER A 87 20.121 15.104 17.833 1.00 93.94 O
|
| 724 |
+
ATOM 724 OG SER A 87 21.637 19.216 16.947 1.00 85.68 O
|
| 725 |
+
ATOM 725 C ILE A 88 23.499 13.636 17.919 1.00 93.20 C
|
| 726 |
+
ATOM 726 CA ILE A 88 22.246 13.519 17.055 1.00 93.63 C
|
| 727 |
+
ATOM 727 CB ILE A 88 22.474 12.502 15.913 1.00 93.20 C
|
| 728 |
+
ATOM 728 CD1 ILE A 88 21.430 11.575 13.766 1.00 90.27 C
|
| 729 |
+
ATOM 729 CG1 ILE A 88 21.231 12.411 15.022 1.00 91.89 C
|
| 730 |
+
ATOM 730 CG2 ILE A 88 22.845 11.128 16.481 1.00 91.63 C
|
| 731 |
+
ATOM 731 N ILE A 88 21.880 14.832 16.535 1.00 93.69 N
|
| 732 |
+
ATOM 732 O ILE A 88 24.567 14.005 17.427 1.00 92.28 O
|
| 733 |
+
ATOM 733 C VAL A 89 24.990 12.120 20.437 1.00 91.92 C
|
| 734 |
+
ATOM 734 CA VAL A 89 24.430 13.508 20.134 1.00 92.00 C
|
| 735 |
+
ATOM 735 CB VAL A 89 23.970 14.194 21.440 1.00 91.18 C
|
| 736 |
+
ATOM 736 CG1 VAL A 89 25.140 14.347 22.411 1.00 87.81 C
|
| 737 |
+
ATOM 737 CG2 VAL A 89 23.343 15.553 21.135 1.00 87.68 C
|
| 738 |
+
ATOM 738 N VAL A 89 23.340 13.402 19.171 1.00 92.13 N
|
| 739 |
+
ATOM 739 O VAL A 89 24.253 11.224 20.857 1.00 91.17 O
|
| 740 |
+
ATOM 740 C PHE A 90 27.493 10.500 21.853 1.00 89.65 C
|
| 741 |
+
ATOM 741 CA PHE A 90 26.909 10.653 20.454 1.00 90.10 C
|
| 742 |
+
ATOM 742 CB PHE A 90 28.004 10.451 19.402 1.00 89.48 C
|
| 743 |
+
ATOM 743 CD1 PHE A 90 26.990 9.154 17.500 1.00 87.07 C
|
| 744 |
+
ATOM 744 CD2 PHE A 90 27.488 11.468 17.163 1.00 87.09 C
|
| 745 |
+
ATOM 745 CE1 PHE A 90 26.507 9.063 16.197 1.00 86.46 C
|
| 746 |
+
ATOM 746 CE2 PHE A 90 27.008 11.384 15.858 1.00 86.68 C
|
| 747 |
+
ATOM 747 CG PHE A 90 27.484 10.355 17.993 1.00 88.87 C
|
| 748 |
+
ATOM 748 CZ PHE A 90 26.519 10.181 15.377 1.00 85.56 C
|
| 749 |
+
ATOM 749 N PHE A 90 26.280 11.959 20.295 1.00 90.11 N
|
| 750 |
+
ATOM 750 O PHE A 90 27.757 11.493 22.533 1.00 88.55 O
|
| 751 |
+
ATOM 751 C LYS A 91 29.671 9.351 23.652 1.00 87.37 C
|
| 752 |
+
ATOM 752 CA LYS A 91 28.196 8.971 23.566 1.00 89.14 C
|
| 753 |
+
ATOM 753 CB LYS A 91 28.017 7.486 23.885 1.00 88.47 C
|
| 754 |
+
ATOM 754 CD LYS A 91 26.448 5.547 24.216 1.00 85.43 C
|
| 755 |
+
ATOM 755 CE LYS A 91 24.994 5.106 24.317 1.00 80.94 C
|
| 756 |
+
ATOM 756 CG LYS A 91 26.565 7.053 24.022 1.00 86.99 C
|
| 757 |
+
ATOM 757 N LYS A 91 27.648 9.282 22.248 1.00 90.05 N
|
| 758 |
+
ATOM 758 NZ LYS A 91 24.868 3.619 24.388 1.00 77.59 N
|
| 759 |
+
ATOM 759 O LYS A 91 30.147 9.781 24.705 1.00 83.98 O
|
| 760 |
+
ATOM 760 C ASP A 92 32.008 10.916 22.185 1.00 79.54 C
|
| 761 |
+
ATOM 761 CA ASP A 92 31.749 9.467 22.594 1.00 81.19 C
|
| 762 |
+
ATOM 762 CB ASP A 92 32.474 8.514 21.643 1.00 78.59 C
|
| 763 |
+
ATOM 763 CG ASP A 92 32.035 8.671 20.197 1.00 72.18 C
|
| 764 |
+
ATOM 764 N ASP A 92 30.319 9.177 22.619 1.00 83.65 N
|
| 765 |
+
ATOM 765 O ASP A 92 31.067 11.690 21.992 1.00 73.78 O
|
| 766 |
+
ATOM 766 OD1 ASP A 92 31.213 9.567 19.903 1.00 66.31 O
|
| 767 |
+
ATOM 767 OD2 ASP A 92 32.511 7.890 19.345 1.00 67.32 O
|
| 768 |
+
ATOM 768 C GLN A 93 33.485 13.197 20.848 1.00 66.08 C
|
| 769 |
+
ATOM 769 CA GLN A 93 33.565 12.921 22.346 1.00 66.19 C
|
| 770 |
+
ATOM 770 CB GLN A 93 34.987 13.170 22.851 1.00 57.79 C
|
| 771 |
+
ATOM 771 CD GLN A 93 36.436 13.706 24.857 1.00 53.19 C
|
| 772 |
+
ATOM 772 CG GLN A 93 35.116 13.140 24.368 1.00 51.41 C
|
| 773 |
+
ATOM 773 N GLN A 93 33.144 11.559 22.653 1.00 67.21 N
|
| 774 |
+
ATOM 774 NE2 GLN A 93 36.675 13.612 26.159 1.00 42.36 N
|
| 775 |
+
ATOM 775 O GLN A 93 34.242 14.016 20.320 1.00 61.16 O
|
| 776 |
+
ATOM 776 OE1 GLN A 93 37.235 14.223 24.068 1.00 53.71 O
|
| 777 |
+
ATOM 777 C ARG A 94 31.644 13.932 18.681 1.00 73.96 C
|
| 778 |
+
ATOM 778 CA ARG A 94 32.513 12.682 18.782 1.00 72.13 C
|
| 779 |
+
ATOM 779 CB ARG A 94 31.844 11.518 18.048 1.00 67.45 C
|
| 780 |
+
ATOM 780 CD ARG A 94 32.078 9.234 17.014 1.00 62.27 C
|
| 781 |
+
ATOM 781 CG ARG A 94 32.744 10.307 17.863 1.00 62.69 C
|
| 782 |
+
ATOM 782 CZ ARG A 94 30.254 7.581 17.245 1.00 57.82 C
|
| 783 |
+
ATOM 783 N ARG A 94 32.766 12.332 20.176 1.00 74.08 N
|
| 784 |
+
ATOM 784 NE ARG A 94 31.014 8.552 17.745 1.00 49.56 N
|
| 785 |
+
ATOM 785 NH1 ARG A 94 30.425 7.158 15.999 1.00 39.54 N
|
| 786 |
+
ATOM 786 NH2 ARG A 94 29.313 7.029 17.999 1.00 36.12 N
|
| 787 |
+
ATOM 787 O ARG A 94 30.907 14.259 19.612 1.00 68.20 O
|
| 788 |
+
ATOM 788 C ASN A 95 29.601 15.484 17.047 1.00 78.71 C
|
| 789 |
+
ATOM 789 CA ASN A 95 31.085 15.770 17.262 1.00 75.62 C
|
| 790 |
+
ATOM 790 CB ASN A 95 31.666 16.493 16.044 1.00 70.98 C
|
| 791 |
+
ATOM 791 CG ASN A 95 33.026 17.103 16.323 1.00 64.45 C
|
| 792 |
+
ATOM 792 N ASN A 95 31.832 14.548 17.536 1.00 75.75 N
|
| 793 |
+
ATOM 793 ND2 ASN A 95 33.859 17.190 15.292 1.00 56.11 N
|
| 794 |
+
ATOM 794 O ASN A 95 29.239 14.451 16.482 1.00 76.11 O
|
| 795 |
+
ATOM 795 OD1 ASN A 95 33.325 17.493 17.454 1.00 60.99 O
|
| 796 |
+
ATOM 796 C THR A 96 26.985 16.380 16.024 1.00 87.83 C
|
| 797 |
+
ATOM 797 CA THR A 96 27.296 16.183 17.504 1.00 87.57 C
|
| 798 |
+
ATOM 798 CB THR A 96 26.644 17.312 18.323 1.00 85.84 C
|
| 799 |
+
ATOM 799 CG2 THR A 96 25.138 17.366 18.083 1.00 78.74 C
|
| 800 |
+
ATOM 800 N THR A 96 28.736 16.131 17.728 1.00 87.12 N
|
| 801 |
+
ATOM 801 O THR A 96 27.678 17.132 15.334 1.00 86.82 O
|
| 802 |
+
ATOM 802 OG1 THR A 96 26.886 17.085 19.717 1.00 80.01 O
|
| 803 |
+
ATOM 803 C LEU A 97 24.449 16.743 14.150 1.00 91.61 C
|
| 804 |
+
ATOM 804 CA LEU A 97 25.651 15.803 14.145 1.00 90.92 C
|
| 805 |
+
ATOM 805 CB LEU A 97 25.267 14.465 13.510 1.00 89.38 C
|
| 806 |
+
ATOM 806 CD1 LEU A 97 26.123 15.054 11.229 1.00 72.29 C
|
| 807 |
+
ATOM 807 CD2 LEU A 97 24.581 13.096 11.521 1.00 72.06 C
|
| 808 |
+
ATOM 808 CG LEU A 97 24.943 14.493 12.015 1.00 81.58 C
|
| 809 |
+
ATOM 809 N LEU A 97 26.157 15.600 15.499 1.00 90.74 N
|
| 810 |
+
ATOM 810 O LEU A 97 23.360 16.361 14.584 1.00 91.12 O
|
| 811 |
+
ATOM 811 C ASP A 98 23.041 18.936 12.245 1.00 92.89 C
|
| 812 |
+
ATOM 812 CA ASP A 98 23.669 18.965 13.638 1.00 92.82 C
|
| 813 |
+
ATOM 813 CB ASP A 98 24.229 20.358 13.932 1.00 92.09 C
|
| 814 |
+
ATOM 814 CG ASP A 98 24.632 20.539 15.385 1.00 90.50 C
|
| 815 |
+
ATOM 815 N ASP A 98 24.714 17.955 13.765 1.00 92.36 N
|
| 816 |
+
ATOM 816 O ASP A 98 23.745 19.056 11.240 1.00 92.42 O
|
| 817 |
+
ATOM 817 OD1 ASP A 98 24.006 19.923 16.274 1.00 88.65 O
|
| 818 |
+
ATOM 818 OD2 ASP A 98 25.585 21.307 15.643 1.00 89.27 O
|
| 819 |
+
ATOM 819 C LEU A 99 19.810 19.347 10.732 1.00 94.61 C
|
| 820 |
+
ATOM 820 CA LEU A 99 21.042 18.471 10.927 1.00 94.57 C
|
| 821 |
+
ATOM 821 CB LEU A 99 20.646 16.994 10.866 1.00 94.09 C
|
| 822 |
+
ATOM 822 CD1 LEU A 99 21.217 14.586 11.273 1.00 89.55 C
|
| 823 |
+
ATOM 823 CD2 LEU A 99 22.682 15.987 9.793 1.00 89.38 C
|
| 824 |
+
ATOM 824 CG LEU A 99 21.781 15.980 11.025 1.00 92.70 C
|
| 825 |
+
ATOM 825 N LEU A 99 21.700 18.772 12.195 1.00 94.30 N
|
| 826 |
+
ATOM 826 O LEU A 99 19.113 19.669 11.697 1.00 94.29 O
|
| 827 |
+
ATOM 827 C ILE A 100 17.552 19.507 8.077 1.00 94.90 C
|
| 828 |
+
ATOM 828 CA ILE A 100 18.332 20.376 9.059 1.00 94.93 C
|
| 829 |
+
ATOM 829 CB ILE A 100 18.664 21.743 8.420 1.00 94.50 C
|
| 830 |
+
ATOM 830 CD1 ILE A 100 20.162 23.788 8.789 1.00 91.36 C
|
| 831 |
+
ATOM 831 CG1 ILE A 100 19.391 22.642 9.427 1.00 93.58 C
|
| 832 |
+
ATOM 832 CG2 ILE A 100 17.391 22.419 7.901 1.00 93.35 C
|
| 833 |
+
ATOM 833 N ILE A 100 19.542 19.678 9.483 1.00 94.74 N
|
| 834 |
+
ATOM 834 O ILE A 100 18.088 19.085 7.050 1.00 94.55 O
|
| 835 |
+
ATOM 835 C ALA A 101 14.740 19.258 6.547 1.00 95.32 C
|
| 836 |
+
ATOM 836 CA ALA A 101 15.479 18.382 7.553 1.00 95.51 C
|
| 837 |
+
ATOM 837 CB ALA A 101 14.482 17.599 8.405 1.00 95.14 C
|
| 838 |
+
ATOM 838 N ALA A 101 16.356 19.183 8.403 1.00 95.46 N
|
| 839 |
+
ATOM 839 O ALA A 101 14.540 20.452 6.782 1.00 94.83 O
|
| 840 |
+
ATOM 840 C PRO A 102 12.218 19.915 4.901 1.00 94.36 C
|
| 841 |
+
ATOM 841 CA PRO A 102 13.577 19.434 4.396 1.00 94.53 C
|
| 842 |
+
ATOM 842 CB PRO A 102 13.412 18.454 3.233 1.00 93.69 C
|
| 843 |
+
ATOM 843 CD PRO A 102 14.484 17.218 5.031 1.00 88.81 C
|
| 844 |
+
ATOM 844 CG PRO A 102 13.567 17.101 3.847 1.00 90.46 C
|
| 845 |
+
ATOM 845 N PRO A 102 14.308 18.651 5.396 1.00 94.58 N
|
| 846 |
+
ATOM 846 O PRO A 102 11.662 20.878 4.366 1.00 93.60 O
|
| 847 |
+
ATOM 847 C SER A 103 10.234 19.340 7.901 1.00 95.33 C
|
| 848 |
+
ATOM 848 CA SER A 103 10.296 19.680 6.415 1.00 95.16 C
|
| 849 |
+
ATOM 849 CB SER A 103 9.158 18.977 5.674 1.00 94.57 C
|
| 850 |
+
ATOM 850 N SER A 103 11.585 19.311 5.840 1.00 95.05 N
|
| 851 |
+
ATOM 851 O SER A 103 10.981 18.483 8.378 1.00 95.08 O
|
| 852 |
+
ATOM 852 OG SER A 103 9.143 17.592 5.975 1.00 90.93 O
|
| 853 |
+
ATOM 853 C PRO A 104 8.745 18.123 10.220 1.00 95.19 C
|
| 854 |
+
ATOM 854 CA PRO A 104 9.127 19.589 10.027 1.00 95.42 C
|
| 855 |
+
ATOM 855 CB PRO A 104 7.984 20.513 10.459 1.00 94.87 C
|
| 856 |
+
ATOM 856 CD PRO A 104 8.541 21.229 8.202 1.00 92.39 C
|
| 857 |
+
ATOM 857 CG PRO A 104 8.091 21.699 9.556 1.00 93.42 C
|
| 858 |
+
ATOM 858 N PRO A 104 9.332 19.941 8.620 1.00 95.26 N
|
| 859 |
+
ATOM 859 O PRO A 104 9.175 17.491 11.188 1.00 94.72 O
|
| 860 |
+
ATOM 860 C ALA A 105 8.719 15.294 9.245 1.00 95.33 C
|
| 861 |
+
ATOM 861 CA ALA A 105 7.518 16.231 9.342 1.00 95.22 C
|
| 862 |
+
ATOM 862 CB ALA A 105 6.508 15.912 8.241 1.00 94.31 C
|
| 863 |
+
ATOM 863 N ALA A 105 7.933 17.629 9.262 1.00 95.21 N
|
| 864 |
+
ATOM 864 O ALA A 105 8.801 14.302 9.974 1.00 94.95 O
|
| 865 |
+
ATOM 865 C ASP A 106 11.736 14.830 9.460 1.00 95.94 C
|
| 866 |
+
ATOM 866 CA ASP A 106 10.899 14.794 8.183 1.00 95.71 C
|
| 867 |
+
ATOM 867 CB ASP A 106 11.737 15.264 6.992 1.00 94.64 C
|
| 868 |
+
ATOM 868 CG ASP A 106 11.191 14.788 5.658 1.00 85.47 C
|
| 869 |
+
ATOM 869 N ASP A 106 9.697 15.611 8.319 1.00 95.62 N
|
| 870 |
+
ATOM 870 O ASP A 106 12.231 13.796 9.914 1.00 95.72 O
|
| 871 |
+
ATOM 871 OD1 ASP A 106 10.608 13.684 5.596 1.00 75.92 O
|
| 872 |
+
ATOM 872 OD2 ASP A 106 11.346 15.522 4.658 1.00 78.91 O
|
| 873 |
+
ATOM 873 C ALA A 107 11.951 15.328 12.384 1.00 96.25 C
|
| 874 |
+
ATOM 874 CA ALA A 107 12.599 16.164 11.284 1.00 96.33 C
|
| 875 |
+
ATOM 875 CB ALA A 107 12.688 17.627 11.714 1.00 96.03 C
|
| 876 |
+
ATOM 876 N ALA A 107 11.857 16.048 10.031 1.00 96.25 N
|
| 877 |
+
ATOM 877 O ALA A 107 12.641 14.622 13.122 1.00 95.97 O
|
| 878 |
+
ATOM 878 C GLN A 108 10.084 13.102 13.295 1.00 96.01 C
|
| 879 |
+
ATOM 879 CA GLN A 108 9.893 14.605 13.473 1.00 96.02 C
|
| 880 |
+
ATOM 880 CB GLN A 108 8.404 14.954 13.431 1.00 94.45 C
|
| 881 |
+
ATOM 881 CD GLN A 108 7.962 14.882 15.922 1.00 68.94 C
|
| 882 |
+
ATOM 882 CG GLN A 108 7.594 14.328 14.559 1.00 74.96 C
|
| 883 |
+
ATOM 883 N GLN A 108 10.623 15.352 12.454 1.00 96.20 N
|
| 884 |
+
ATOM 884 NE2 GLN A 108 7.719 14.096 16.966 1.00 55.36 N
|
| 885 |
+
ATOM 885 O GLN A 108 10.245 12.371 14.275 1.00 95.45 O
|
| 886 |
+
ATOM 886 OE1 GLN A 108 8.460 16.006 16.038 1.00 62.51 O
|
| 887 |
+
ATOM 887 C HIS A 109 11.647 10.761 12.283 1.00 95.64 C
|
| 888 |
+
ATOM 888 CA HIS A 109 10.268 11.207 11.810 1.00 95.67 C
|
| 889 |
+
ATOM 889 CB HIS A 109 10.097 10.898 10.322 1.00 95.00 C
|
| 890 |
+
ATOM 890 CD2 HIS A 109 8.063 11.470 8.817 1.00 83.14 C
|
| 891 |
+
ATOM 891 CE1 HIS A 109 6.533 10.356 9.923 1.00 84.17 C
|
| 892 |
+
ATOM 892 CG HIS A 109 8.670 10.879 9.873 1.00 91.37 C
|
| 893 |
+
ATOM 893 N HIS A 109 10.058 12.627 12.064 1.00 95.59 N
|
| 894 |
+
ATOM 894 ND1 HIS A 109 7.686 10.188 10.547 1.00 82.06 N
|
| 895 |
+
ATOM 895 NE2 HIS A 109 6.734 11.129 8.870 1.00 85.47 N
|
| 896 |
+
ATOM 896 O HIS A 109 11.791 9.682 12.862 1.00 95.27 O
|
| 897 |
+
ATOM 897 C TRP A 110 14.112 11.218 13.966 1.00 95.79 C
|
| 898 |
+
ATOM 898 CA TRP A 110 14.001 11.253 12.445 1.00 96.02 C
|
| 899 |
+
ATOM 899 CB TRP A 110 15.018 12.242 11.869 1.00 95.73 C
|
| 900 |
+
ATOM 900 CD1 TRP A 110 15.074 12.407 9.308 1.00 91.38 C
|
| 901 |
+
ATOM 901 CD2 TRP A 110 16.513 10.924 10.172 1.00 91.46 C
|
| 902 |
+
ATOM 902 CE2 TRP A 110 16.644 10.915 8.766 1.00 91.87 C
|
| 903 |
+
ATOM 903 CE3 TRP A 110 17.322 10.069 10.934 1.00 93.12 C
|
| 904 |
+
ATOM 904 CG TRP A 110 15.505 11.885 10.497 1.00 94.64 C
|
| 905 |
+
ATOM 905 CH2 TRP A 110 18.329 9.257 8.874 1.00 91.39 C
|
| 906 |
+
ATOM 906 CZ2 TRP A 110 17.551 10.082 8.106 1.00 92.50 C
|
| 907 |
+
ATOM 907 CZ3 TRP A 110 18.223 9.242 10.275 1.00 92.09 C
|
| 908 |
+
ATOM 908 N TRP A 110 12.648 11.608 12.030 1.00 95.87 N
|
| 909 |
+
ATOM 909 NE1 TRP A 110 15.755 11.827 8.263 1.00 94.02 N
|
| 910 |
+
ATOM 910 O TRP A 110 14.652 10.264 14.533 1.00 95.26 O
|
| 911 |
+
ATOM 911 C VAL A 111 12.925 11.173 16.764 1.00 95.49 C
|
| 912 |
+
ATOM 912 CA VAL A 111 13.691 12.316 16.103 1.00 95.73 C
|
| 913 |
+
ATOM 913 CB VAL A 111 13.173 13.675 16.623 1.00 95.31 C
|
| 914 |
+
ATOM 914 CG1 VAL A 111 13.066 13.666 18.147 1.00 93.35 C
|
| 915 |
+
ATOM 915 CG2 VAL A 111 14.086 14.807 16.155 1.00 93.06 C
|
| 916 |
+
ATOM 916 N VAL A 111 13.572 12.216 14.652 1.00 95.80 N
|
| 917 |
+
ATOM 917 O VAL A 111 13.469 10.461 17.612 1.00 94.92 O
|
| 918 |
+
ATOM 918 C GLN A 112 11.368 8.528 16.529 1.00 94.59 C
|
| 919 |
+
ATOM 919 CA GLN A 112 10.841 9.909 16.909 1.00 94.62 C
|
| 920 |
+
ATOM 920 CB GLN A 112 9.379 10.049 16.481 1.00 93.55 C
|
| 921 |
+
ATOM 921 CD GLN A 112 8.718 11.434 18.494 1.00 78.82 C
|
| 922 |
+
ATOM 922 CG GLN A 112 8.711 11.322 16.981 1.00 85.16 C
|
| 923 |
+
ATOM 923 N GLN A 112 11.653 10.964 16.312 1.00 94.77 N
|
| 924 |
+
ATOM 924 NE2 GLN A 112 8.780 12.661 18.999 1.00 67.82 N
|
| 925 |
+
ATOM 925 O GLN A 112 11.410 7.622 17.365 1.00 93.95 O
|
| 926 |
+
ATOM 926 OE1 GLN A 112 8.666 10.424 19.203 1.00 73.96 O
|
| 927 |
+
ATOM 927 C GLY A 113 13.551 6.694 15.653 1.00 94.72 C
|
| 928 |
+
ATOM 928 CA GLY A 113 12.296 7.098 14.902 1.00 94.67 C
|
| 929 |
+
ATOM 929 N GLY A 113 11.758 8.378 15.332 1.00 94.63 N
|
| 930 |
+
ATOM 930 O GLY A 113 13.676 5.551 16.095 1.00 94.27 O
|
| 931 |
+
ATOM 931 C LEU A 114 15.534 7.056 17.923 1.00 94.34 C
|
| 932 |
+
ATOM 932 CA LEU A 114 15.782 7.315 16.440 1.00 94.72 C
|
| 933 |
+
ATOM 933 CB LEU A 114 16.781 8.463 16.271 1.00 94.32 C
|
| 934 |
+
ATOM 934 CD1 LEU A 114 18.293 9.859 14.839 1.00 90.58 C
|
| 935 |
+
ATOM 935 CD2 LEU A 114 18.184 7.376 14.496 1.00 90.24 C
|
| 936 |
+
ATOM 936 CG LEU A 114 17.399 8.624 14.881 1.00 93.23 C
|
| 937 |
+
ATOM 937 N LEU A 114 14.534 7.618 15.750 1.00 94.67 N
|
| 938 |
+
ATOM 938 O LEU A 114 16.152 6.166 18.513 1.00 93.56 O
|
| 939 |
+
ATOM 939 C ARG A 115 13.747 6.210 20.197 1.00 93.29 C
|
| 940 |
+
ATOM 940 CA ARG A 115 14.314 7.600 19.931 1.00 93.79 C
|
| 941 |
+
ATOM 941 CB ARG A 115 13.325 8.668 20.403 1.00 93.18 C
|
| 942 |
+
ATOM 942 CD ARG A 115 12.914 11.076 21.021 1.00 89.93 C
|
| 943 |
+
ATOM 943 CG ARG A 115 13.948 10.042 20.594 1.00 91.49 C
|
| 944 |
+
ATOM 944 CZ ARG A 115 12.867 13.513 21.433 1.00 85.52 C
|
| 945 |
+
ATOM 945 N ARG A 115 14.622 7.778 18.515 1.00 93.96 N
|
| 946 |
+
ATOM 946 NE ARG A 115 13.531 12.367 21.309 1.00 88.23 N
|
| 947 |
+
ATOM 947 NH1 ARG A 115 11.546 13.551 21.296 1.00 80.10 N
|
| 948 |
+
ATOM 948 NH2 ARG A 115 13.528 14.632 21.697 1.00 79.93 N
|
| 949 |
+
ATOM 949 O ARG A 115 13.958 5.644 21.271 1.00 92.33 O
|
| 950 |
+
ATOM 950 C LYS A 116 13.619 3.274 19.354 1.00 92.08 C
|
| 951 |
+
ATOM 951 CA LYS A 116 12.540 4.352 19.355 1.00 92.39 C
|
| 952 |
+
ATOM 952 CB LYS A 116 11.531 4.083 18.237 1.00 91.71 C
|
| 953 |
+
ATOM 953 CD LYS A 116 9.330 4.668 17.164 1.00 87.69 C
|
| 954 |
+
ATOM 954 CE LYS A 116 8.105 5.570 17.228 1.00 84.07 C
|
| 955 |
+
ATOM 955 CG LYS A 116 10.231 4.862 18.377 1.00 89.60 C
|
| 956 |
+
ATOM 956 N LYS A 116 13.124 5.681 19.209 1.00 92.53 N
|
| 957 |
+
ATOM 957 NZ LYS A 116 7.252 5.432 16.009 1.00 80.07 N
|
| 958 |
+
ATOM 958 O LYS A 116 13.435 2.204 19.939 1.00 91.09 O
|
| 959 |
+
ATOM 959 C ILE A 117 16.984 2.701 19.348 1.00 92.02 C
|
| 960 |
+
ATOM 960 CA ILE A 117 15.711 2.478 18.534 1.00 92.54 C
|
| 961 |
+
ATOM 961 CB ILE A 117 16.054 2.316 17.036 1.00 91.93 C
|
| 962 |
+
ATOM 962 CD1 ILE A 117 16.948 3.569 14.987 1.00 87.08 C
|
| 963 |
+
ATOM 963 CG1 ILE A 117 16.581 3.637 16.463 1.00 89.50 C
|
| 964 |
+
ATOM 964 CG2 ILE A 117 14.833 1.827 16.252 1.00 88.98 C
|
| 965 |
+
ATOM 965 N ILE A 117 14.785 3.583 18.753 1.00 92.76 N
|
| 966 |
+
ATOM 966 O ILE A 117 17.818 1.802 19.468 1.00 90.42 O
|
| 967 |
+
ATOM 967 C ILE A 118 18.418 3.419 22.030 1.00 87.33 C
|
| 968 |
+
ATOM 968 CA ILE A 118 18.598 4.121 20.685 1.00 90.64 C
|
| 969 |
+
ATOM 969 CB ILE A 118 18.876 5.625 20.899 1.00 88.97 C
|
| 970 |
+
ATOM 970 CD1 ILE A 118 17.927 7.748 21.976 1.00 74.24 C
|
| 971 |
+
ATOM 971 CG1 ILE A 118 17.680 6.297 21.583 1.00 76.94 C
|
| 972 |
+
ATOM 972 CG2 ILE A 118 19.200 6.309 19.567 1.00 75.46 C
|
| 973 |
+
ATOM 973 N ILE A 118 17.416 3.909 19.857 1.00 91.57 N
|
| 974 |
+
ATOM 974 O ILE A 118 19.399 3.040 22.675 1.00 81.38 O
|
| 975 |
+
ATOM 975 C HIS A 119 16.327 0.986 23.389 1.00 68.91 C
|
| 976 |
+
ATOM 976 CA HIS A 119 17.002 2.320 23.689 1.00 70.09 C
|
| 977 |
+
ATOM 977 CB HIS A 119 16.116 3.161 24.611 1.00 64.91 C
|
| 978 |
+
ATOM 978 CD2 HIS A 119 16.308 5.747 24.567 1.00 59.35 C
|
| 979 |
+
ATOM 979 CE1 HIS A 119 18.079 5.950 25.844 1.00 53.81 C
|
| 980 |
+
ATOM 980 CG HIS A 119 16.691 4.502 24.937 1.00 61.41 C
|
| 981 |
+
ATOM 981 N HIS A 119 17.298 3.049 22.462 1.00 70.85 N
|
| 982 |
+
ATOM 982 ND1 HIS A 119 17.803 4.662 25.735 1.00 57.78 N
|
| 983 |
+
ATOM 983 NE2 HIS A 119 17.187 6.630 25.144 1.00 50.89 N
|
| 984 |
+
ATOM 984 O HIS A 119 16.516 0.011 24.121 1.00 64.53 O
|
| 985 |
+
TER 985 HIS A 119
|
| 986 |
+
END
|
1mai/1mai_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1o0o/1o0o_ligand.mol2
ADDED
|
@@ -0,0 +1,94 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1o0o_ligand
|
| 7 |
+
38 40 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 P1 36.3590 3.6090 13.4420 P.3 1 A2P 0.2015
|
| 14 |
+
2 O1P 36.7270 4.9590 13.9770 O.co2 1 A2P -0.5537
|
| 15 |
+
3 O2P 37.2060 3.2140 12.3040 O.co2 1 A2P -0.5537
|
| 16 |
+
4 O3P 34.8800 3.5010 13.3260 O.co2 1 A2P -0.5537
|
| 17 |
+
5 P2 42.1440 2.3050 13.3320 P.3 1 A2P 0.2008
|
| 18 |
+
6 O4P 41.8440 3.6500 12.7310 O.co2 1 A2P -0.5537
|
| 19 |
+
7 O5P 43.3870 2.3670 14.1840 O.co2 1 A2P -0.5537
|
| 20 |
+
8 O6P 42.1020 1.2890 12.2260 O.co2 1 A2P -0.5537
|
| 21 |
+
9 O5' 40.8970 1.9240 14.2700 O.3 1 A2P -0.2734
|
| 22 |
+
10 C5' 40.8420 0.6930 14.9690 C.3 1 A2P 0.1072
|
| 23 |
+
11 C4' 39.5610 0.6680 15.8020 C.3 1 A2P 0.1185
|
| 24 |
+
12 O4' 39.5110 1.7240 16.7830 O.3 1 A2P -0.3362
|
| 25 |
+
13 C3' 38.3000 0.8680 14.9600 C.3 1 A2P 0.1196
|
| 26 |
+
14 O3' 37.1980 0.1680 15.5180 O.3 1 A2P -0.3860
|
| 27 |
+
15 C2' 38.0890 2.3690 15.0240 C.3 1 A2P 0.1722
|
| 28 |
+
16 O2' 36.7370 2.7100 14.7360 O.3 1 A2P -0.2647
|
| 29 |
+
17 C1' 38.4660 2.6570 16.4630 C.3 1 A2P 0.2057
|
| 30 |
+
18 N9 39.0210 3.9980 16.7420 N.pl3 1 A2P -0.1916
|
| 31 |
+
19 C8 39.6650 4.8070 15.8500 C.2 1 A2P 0.1123
|
| 32 |
+
20 N7 40.1090 5.9510 16.4230 N.2 1 A2P -0.2958
|
| 33 |
+
21 C5 39.7320 5.8430 17.7030 C.ar 1 A2P 0.1045
|
| 34 |
+
22 C6 39.8900 6.6780 18.8920 C.ar 1 A2P 0.1298
|
| 35 |
+
23 N6 40.5050 7.8750 18.7950 N.pl3 1 A2P -0.3152
|
| 36 |
+
24 N1 39.3930 6.2390 20.0420 N.ar 1 A2P -0.2698
|
| 37 |
+
25 C2 38.7510 5.0650 20.1330 C.ar 1 A2P 0.0533
|
| 38 |
+
26 N3 38.5370 4.2240 19.1150 N.ar 1 A2P -0.2714
|
| 39 |
+
27 C4 39.0490 4.5690 17.9340 C.ar 1 A2P 0.1613
|
| 40 |
+
28 H1 41.7166 0.6016 15.6298 H 1 A2P 0.0639
|
| 41 |
+
29 H2 40.8352 -0.1413 14.2521 H 1 A2P 0.0639
|
| 42 |
+
30 H3 39.5100 -0.3061 16.3105 H 1 A2P 0.0650
|
| 43 |
+
31 H4 38.4584 0.5349 13.9237 H 1 A2P 0.0651
|
| 44 |
+
32 H5 36.4291 0.3080 14.9779 H 1 A2P 0.2100
|
| 45 |
+
33 H6 38.7531 2.8992 14.3255 H 1 A2P 0.0732
|
| 46 |
+
34 H7 37.5844 2.4975 17.1012 H 1 A2P 0.1000
|
| 47 |
+
35 H8 39.8054 4.5605 14.7986 H 1 A2P 0.1349
|
| 48 |
+
36 H9 40.6176 8.4654 19.6314 H 1 A2P 0.1820
|
| 49 |
+
37 H10 40.8619 8.1984 17.8845 H 1 A2P 0.1820
|
| 50 |
+
38 H11 38.3761 4.7749 21.1079 H 1 A2P 0.0996
|
| 51 |
+
@<TRIPOS>BOND
|
| 52 |
+
1 1 2 ar
|
| 53 |
+
2 1 3 ar
|
| 54 |
+
3 1 4 ar
|
| 55 |
+
4 16 1 1
|
| 56 |
+
5 5 6 ar
|
| 57 |
+
6 5 7 ar
|
| 58 |
+
7 5 8 ar
|
| 59 |
+
8 9 5 1
|
| 60 |
+
9 10 9 1
|
| 61 |
+
10 11 10 1
|
| 62 |
+
11 11 12 1
|
| 63 |
+
12 13 11 1
|
| 64 |
+
13 13 14 1
|
| 65 |
+
14 15 13 1
|
| 66 |
+
15 16 15 1
|
| 67 |
+
16 15 17 1
|
| 68 |
+
17 17 12 1
|
| 69 |
+
18 17 18 1
|
| 70 |
+
19 18 19 1
|
| 71 |
+
20 18 27 1
|
| 72 |
+
21 19 20 2
|
| 73 |
+
22 20 21 1
|
| 74 |
+
23 21 22 ar
|
| 75 |
+
24 21 27 ar
|
| 76 |
+
25 22 23 1
|
| 77 |
+
26 22 24 ar
|
| 78 |
+
27 24 25 ar
|
| 79 |
+
28 25 26 ar
|
| 80 |
+
29 26 27 ar
|
| 81 |
+
30 10 28 1
|
| 82 |
+
31 10 29 1
|
| 83 |
+
32 11 30 1
|
| 84 |
+
33 13 31 1
|
| 85 |
+
34 14 32 1
|
| 86 |
+
35 15 33 1
|
| 87 |
+
36 17 34 1
|
| 88 |
+
37 19 35 1
|
| 89 |
+
38 23 36 1
|
| 90 |
+
39 23 37 1
|
| 91 |
+
40 25 38 1
|
| 92 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 93 |
+
1 A2P 1
|
| 94 |
+
|
1o0o/1o0o_ligand.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1o0o_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
36.3590 3.6090 13.4420 P 0 0 0 0 0
|
| 6 |
+
36.7270 4.9590 13.9770 O 0 0 0 0 0
|
| 7 |
+
37.2060 3.2140 12.3040 O 0 0 0 0 0
|
| 8 |
+
34.8800 3.5010 13.3260 O 0 0 0 0 0
|
| 9 |
+
42.1440 2.3050 13.3320 P 0 0 0 0 0
|
| 10 |
+
41.8440 3.6500 12.7310 O 0 0 0 0 0
|
| 11 |
+
43.3870 2.3670 14.1840 O 0 0 0 0 0
|
| 12 |
+
42.1020 1.2890 12.2260 O 0 0 0 0 0
|
| 13 |
+
40.8970 1.9240 14.2700 O 0 0 0 0 0
|
| 14 |
+
40.8420 0.6930 14.9690 C 0 0 0 0 0
|
| 15 |
+
39.5610 0.6680 15.8020 C 0 0 0 0 0
|
| 16 |
+
39.5110 1.7240 16.7830 O 0 0 0 0 0
|
| 17 |
+
38.3000 0.8680 14.9600 C 0 0 0 0 0
|
| 18 |
+
37.1980 0.1680 15.5180 O 0 0 0 0 0
|
| 19 |
+
38.0890 2.3690 15.0240 C 0 0 0 0 0
|
| 20 |
+
36.7370 2.7100 14.7360 O 0 0 0 0 0
|
| 21 |
+
38.4660 2.6570 16.4630 C 0 0 0 0 0
|
| 22 |
+
39.0210 3.9980 16.7420 N 0 0 0 0 0
|
| 23 |
+
39.6650 4.8070 15.8500 C 0 0 0 0 0
|
| 24 |
+
40.1090 5.9510 16.4230 N 0 0 0 0 0
|
| 25 |
+
39.7320 5.8430 17.7030 C 0 0 0 0 0
|
| 26 |
+
39.8900 6.6780 18.8920 C 0 0 0 0 0
|
| 27 |
+
40.5050 7.8750 18.7950 N 0 0 0 0 0
|
| 28 |
+
39.3930 6.2390 20.0420 N 0 0 0 0 0
|
| 29 |
+
38.7510 5.0650 20.1330 C 0 0 0 0 0
|
| 30 |
+
38.5370 4.2240 19.1150 N 0 0 0 0 0
|
| 31 |
+
39.0490 4.5690 17.9340 C 0 0 0 0 0
|
| 32 |
+
36.1528 5.1770 14.7148 H 0 0 0 0 0
|
| 33 |
+
34.4737 3.7940 14.1449 H 0 0 0 0 0
|
| 34 |
+
41.8648 4.3187 13.4195 H 0 0 0 0 0
|
| 35 |
+
43.2846 3.0528 14.8479 H 0 0 0 0 0
|
| 36 |
+
41.7115 0.5940 15.6189 H 0 0 0 0 0
|
| 37 |
+
40.8439 -0.1373 14.2628 H 0 0 0 0 0
|
| 38 |
+
39.5845 -0.3173 16.2675 H 0 0 0 0 0
|
| 39 |
+
38.3937 0.4904 13.9418 H 0 0 0 0 0
|
| 40 |
+
36.4210 0.3094 14.9722 H 0 0 0 0 0
|
| 41 |
+
38.6659 2.9440 14.2996 H 0 0 0 0 0
|
| 42 |
+
37.5460 2.5837 17.0429 H 0 0 0 0 0
|
| 43 |
+
39.8056 4.5603 14.7976 H 0 0 0 0 0
|
| 44 |
+
40.8584 8.1952 17.8934 H 0 0 0 0 0
|
| 45 |
+
40.6165 8.4597 19.6233 H 0 0 0 0 0
|
| 46 |
+
38.3741 4.7733 21.1133 H 0 0 0 0 0
|
| 47 |
+
1 2 1 0 0 0
|
| 48 |
+
1 3 2 0 0 0
|
| 49 |
+
1 4 1 0 0 0
|
| 50 |
+
16 1 1 0 0 0
|
| 51 |
+
5 6 1 0 0 0
|
| 52 |
+
5 7 1 0 0 0
|
| 53 |
+
5 8 2 0 0 0
|
| 54 |
+
9 5 1 0 0 0
|
| 55 |
+
10 9 1 0 0 0
|
| 56 |
+
11 10 1 0 0 0
|
| 57 |
+
11 12 1 0 0 0
|
| 58 |
+
13 11 1 0 0 0
|
| 59 |
+
13 14 1 0 0 0
|
| 60 |
+
15 13 1 0 0 0
|
| 61 |
+
16 15 1 0 0 0
|
| 62 |
+
15 17 1 0 0 0
|
| 63 |
+
17 12 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
18 19 4 0 0 0
|
| 66 |
+
18 27 4 0 0 0
|
| 67 |
+
19 20 4 0 0 0
|
| 68 |
+
20 21 4 0 0 0
|
| 69 |
+
21 22 4 0 0 0
|
| 70 |
+
21 27 4 0 0 0
|
| 71 |
+
22 23 1 0 0 0
|
| 72 |
+
22 24 4 0 0 0
|
| 73 |
+
24 25 4 0 0 0
|
| 74 |
+
25 26 4 0 0 0
|
| 75 |
+
26 27 4 0 0 0
|
| 76 |
+
2 28 1 0 0 0
|
| 77 |
+
4 29 1 0 0 0
|
| 78 |
+
6 30 1 0 0 0
|
| 79 |
+
7 31 1 0 0 0
|
| 80 |
+
10 32 1 0 0 0
|
| 81 |
+
10 33 1 0 0 0
|
| 82 |
+
11 34 1 0 0 0
|
| 83 |
+
13 35 1 0 0 0
|
| 84 |
+
14 36 1 0 0 0
|
| 85 |
+
15 37 1 0 0 0
|
| 86 |
+
17 38 1 0 0 0
|
| 87 |
+
19 39 1 0 0 0
|
| 88 |
+
23 40 1 0 0 0
|
| 89 |
+
23 41 1 0 0 0
|
| 90 |
+
25 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
1o0o/1o0o_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,962 @@
|
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|
|
|
|
|
|
|
|
|
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N LYS A 1 36.129 20.932 9.885 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA LYS A 1 36.576 19.663 10.452 1.00 0.00 C
|
| 4 |
+
ATOM 3 C LYS A 1 35.394 18.744 10.745 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB LYS A 1 37.383 19.901 11.730 1.00 0.00 C
|
| 6 |
+
ATOM 5 O LYS A 1 34.383 19.181 11.299 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG LYS A 1 38.243 18.717 12.148 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD LYS A 1 39.121 19.059 13.345 1.00 0.00 C
|
| 9 |
+
ATOM 8 CE LYS A 1 39.955 17.864 13.787 1.00 0.00 C
|
| 10 |
+
ATOM 9 NZ LYS A 1 40.843 18.205 14.938 1.00 0.00 N
|
| 11 |
+
ATOM 10 N GLU A 2 35.315 17.510 10.203 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLU A 2 34.209 16.570 10.368 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLU A 2 34.109 16.083 11.810 1.00 0.00 C
|
| 14 |
+
ATOM 13 CB GLU A 2 34.371 15.379 9.420 1.00 0.00 C
|
| 15 |
+
ATOM 14 O GLU A 2 35.126 15.820 12.454 1.00 0.00 O
|
| 16 |
+
ATOM 15 CG GLU A 2 33.200 14.408 9.447 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD GLU A 2 33.386 13.217 8.520 1.00 0.00 C
|
| 18 |
+
ATOM 17 OE1 GLU A 2 34.532 12.734 8.376 1.00 0.00 O
|
| 19 |
+
ATOM 18 OE2 GLU A 2 32.378 12.763 7.934 1.00 0.00 O
|
| 20 |
+
ATOM 19 N THR A 3 32.941 16.109 12.428 1.00 0.00 N
|
| 21 |
+
ATOM 20 CA THR A 3 32.733 15.580 13.772 1.00 0.00 C
|
| 22 |
+
ATOM 21 C THR A 3 32.944 14.069 13.798 1.00 0.00 C
|
| 23 |
+
ATOM 22 CB THR A 3 31.322 15.913 14.291 1.00 0.00 C
|
| 24 |
+
ATOM 23 O THR A 3 32.919 13.416 12.752 1.00 0.00 O
|
| 25 |
+
ATOM 24 CG2 THR A 3 31.040 17.410 14.196 1.00 0.00 C
|
| 26 |
+
ATOM 25 OG1 THR A 3 30.352 15.206 13.509 1.00 0.00 O
|
| 27 |
+
ATOM 26 N ALA A 4 33.214 13.534 15.042 1.00 0.00 N
|
| 28 |
+
ATOM 27 CA ALA A 4 33.351 12.087 15.191 1.00 0.00 C
|
| 29 |
+
ATOM 28 C ALA A 4 32.105 11.364 14.688 1.00 0.00 C
|
| 30 |
+
ATOM 29 CB ALA A 4 33.621 11.726 16.649 1.00 0.00 C
|
| 31 |
+
ATOM 30 O ALA A 4 32.205 10.318 14.041 1.00 0.00 O
|
| 32 |
+
ATOM 31 N ALA A 5 30.905 11.867 14.964 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA ALA A 5 29.653 11.271 14.503 1.00 0.00 C
|
| 34 |
+
ATOM 33 C ALA A 5 29.554 11.317 12.980 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB ALA A 5 28.460 11.985 15.133 1.00 0.00 C
|
| 36 |
+
ATOM 35 O ALA A 5 29.136 10.343 12.350 1.00 0.00 O
|
| 37 |
+
ATOM 36 N ALA A 6 29.908 12.420 12.420 1.00 0.00 N
|
| 38 |
+
ATOM 37 CA ALA A 6 29.878 12.549 10.965 1.00 0.00 C
|
| 39 |
+
ATOM 38 C ALA A 6 30.879 11.601 10.310 1.00 0.00 C
|
| 40 |
+
ATOM 39 CB ALA A 6 30.168 13.991 10.553 1.00 0.00 C
|
| 41 |
+
ATOM 40 O ALA A 6 30.588 11.004 9.271 1.00 0.00 O
|
| 42 |
+
ATOM 41 N LYS A 7 32.016 11.544 10.949 1.00 0.00 N
|
| 43 |
+
ATOM 42 CA LYS A 7 33.018 10.602 10.458 1.00 0.00 C
|
| 44 |
+
ATOM 43 C LYS A 7 32.498 9.168 10.513 1.00 0.00 C
|
| 45 |
+
ATOM 44 CB LYS A 7 34.310 10.722 11.268 1.00 0.00 C
|
| 46 |
+
ATOM 45 O LYS A 7 32.690 8.398 9.570 1.00 0.00 O
|
| 47 |
+
ATOM 46 CG LYS A 7 35.437 9.830 10.772 1.00 0.00 C
|
| 48 |
+
ATOM 47 CD LYS A 7 36.703 10.017 11.599 1.00 0.00 C
|
| 49 |
+
ATOM 48 CE LYS A 7 37.833 9.125 11.103 1.00 0.00 C
|
| 50 |
+
ATOM 49 NZ LYS A 7 39.081 9.314 11.901 1.00 0.00 N
|
| 51 |
+
ATOM 50 N PHE A 8 31.818 8.764 11.612 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA PHE A 8 31.205 7.446 11.731 1.00 0.00 C
|
| 53 |
+
ATOM 52 C PHE A 8 30.224 7.202 10.589 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB PHE A 8 30.488 7.306 13.077 1.00 0.00 C
|
| 55 |
+
ATOM 54 O PHE A 8 30.261 6.149 9.948 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG PHE A 8 29.745 6.006 13.237 1.00 0.00 C
|
| 57 |
+
ATOM 56 CD1 PHE A 8 30.354 4.911 13.837 1.00 0.00 C
|
| 58 |
+
ATOM 57 CD2 PHE A 8 28.438 5.880 12.785 1.00 0.00 C
|
| 59 |
+
ATOM 58 CE1 PHE A 8 29.669 3.707 13.985 1.00 0.00 C
|
| 60 |
+
ATOM 59 CE2 PHE A 8 27.747 4.681 12.930 1.00 0.00 C
|
| 61 |
+
ATOM 60 CZ PHE A 8 28.365 3.595 13.530 1.00 0.00 C
|
| 62 |
+
ATOM 61 N GLU A 9 29.371 8.143 10.334 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA GLU A 9 28.355 7.986 9.297 1.00 0.00 C
|
| 64 |
+
ATOM 63 C GLU A 9 28.991 7.832 7.919 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB GLU A 9 27.393 9.177 9.303 1.00 0.00 C
|
| 66 |
+
ATOM 65 O GLU A 9 28.603 6.955 7.145 1.00 0.00 O
|
| 67 |
+
ATOM 66 CG GLU A 9 26.509 9.246 10.538 1.00 0.00 C
|
| 68 |
+
ATOM 67 CD GLU A 9 25.512 10.395 10.499 1.00 0.00 C
|
| 69 |
+
ATOM 68 OE1 GLU A 9 25.151 10.846 9.389 1.00 0.00 O
|
| 70 |
+
ATOM 69 OE2 GLU A 9 25.090 10.846 11.586 1.00 0.00 O
|
| 71 |
+
ATOM 70 N ARG A 10 29.925 8.686 7.648 1.00 0.00 N
|
| 72 |
+
ATOM 71 CA ARG A 10 30.606 8.622 6.359 1.00 0.00 C
|
| 73 |
+
ATOM 72 C ARG A 10 31.304 7.279 6.175 1.00 0.00 C
|
| 74 |
+
ATOM 73 CB ARG A 10 31.621 9.761 6.230 1.00 0.00 C
|
| 75 |
+
ATOM 74 O ARG A 10 31.244 6.686 5.095 1.00 0.00 O
|
| 76 |
+
ATOM 75 CG ARG A 10 32.454 9.702 4.960 1.00 0.00 C
|
| 77 |
+
ATOM 76 CD ARG A 10 33.369 10.911 4.829 1.00 0.00 C
|
| 78 |
+
ATOM 77 NE ARG A 10 34.260 11.041 5.978 1.00 0.00 N
|
| 79 |
+
ATOM 78 NH1 ARG A 10 35.759 9.437 5.256 1.00 0.00 N
|
| 80 |
+
ATOM 79 NH2 ARG A 10 36.113 10.534 7.238 1.00 0.00 N
|
| 81 |
+
ATOM 80 CZ ARG A 10 35.375 10.337 6.154 1.00 0.00 C
|
| 82 |
+
ATOM 81 N GLN A 11 31.911 6.758 7.219 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLN A 11 32.753 5.571 7.109 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLN A 11 31.916 4.297 7.158 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB GLN A 11 33.804 5.551 8.219 1.00 0.00 C
|
| 86 |
+
ATOM 85 O GLN A 11 32.302 3.271 6.593 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG GLN A 11 34.858 6.643 8.088 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD GLN A 11 35.983 6.498 9.096 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE2 GLN A 11 36.913 7.447 9.087 1.00 0.00 N
|
| 90 |
+
ATOM 89 OE1 GLN A 11 36.015 5.541 9.876 1.00 0.00 O
|
| 91 |
+
ATOM 90 N HIS A 12 30.663 4.339 7.754 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA HIS A 12 30.073 3.041 8.066 1.00 0.00 C
|
| 93 |
+
ATOM 92 C HIS A 12 28.631 2.958 7.577 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB HIS A 12 30.133 2.774 9.571 1.00 0.00 C
|
| 95 |
+
ATOM 94 O HIS A 12 28.070 1.865 7.466 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG HIS A 12 31.525 2.673 10.109 1.00 0.00 C
|
| 97 |
+
ATOM 96 CD2 HIS A 12 32.260 3.543 10.842 1.00 0.00 C
|
| 98 |
+
ATOM 97 ND1 HIS A 12 32.324 1.570 9.901 1.00 0.00 N
|
| 99 |
+
ATOM 98 CE1 HIS A 12 33.494 1.766 10.488 1.00 0.00 C
|
| 100 |
+
ATOM 99 NE2 HIS A 12 33.481 2.955 11.065 1.00 0.00 N
|
| 101 |
+
ATOM 100 N MET A 13 27.976 4.014 7.296 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA MET A 13 26.554 3.972 6.963 1.00 0.00 C
|
| 103 |
+
ATOM 102 C MET A 13 26.350 3.893 5.454 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB MET A 13 25.834 5.200 7.524 1.00 0.00 C
|
| 105 |
+
ATOM 104 O MET A 13 26.938 4.673 4.702 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG MET A 13 25.930 5.329 9.036 1.00 0.00 C
|
| 107 |
+
ATOM 106 SD MET A 13 25.240 3.871 9.912 1.00 0.00 S
|
| 108 |
+
ATOM 107 CE MET A 13 23.511 3.960 9.366 1.00 0.00 C
|
| 109 |
+
ATOM 108 N ASP A 14 25.594 2.974 5.025 1.00 0.00 N
|
| 110 |
+
ATOM 109 CA ASP A 14 25.090 2.874 3.658 1.00 0.00 C
|
| 111 |
+
ATOM 110 C ASP A 14 23.681 2.287 3.635 1.00 0.00 C
|
| 112 |
+
ATOM 111 CB ASP A 14 26.029 2.023 2.802 1.00 0.00 C
|
| 113 |
+
ATOM 112 O ASP A 14 23.508 1.080 3.451 1.00 0.00 O
|
| 114 |
+
ATOM 113 CG ASP A 14 25.603 1.952 1.345 1.00 0.00 C
|
| 115 |
+
ATOM 114 OD1 ASP A 14 24.875 2.855 0.879 1.00 0.00 O
|
| 116 |
+
ATOM 115 OD2 ASP A 14 25.995 0.983 0.659 1.00 0.00 O
|
| 117 |
+
ATOM 116 N SER A 15 22.658 3.157 3.818 1.00 0.00 N
|
| 118 |
+
ATOM 117 CA SER A 15 21.278 2.690 3.911 1.00 0.00 C
|
| 119 |
+
ATOM 118 C SER A 15 20.705 2.379 2.533 1.00 0.00 C
|
| 120 |
+
ATOM 119 CB SER A 15 20.405 3.733 4.611 1.00 0.00 C
|
| 121 |
+
ATOM 120 O SER A 15 19.602 1.841 2.420 1.00 0.00 O
|
| 122 |
+
ATOM 121 OG SER A 15 20.595 5.015 4.036 1.00 0.00 O
|
| 123 |
+
ATOM 122 N SER A 16 21.408 2.572 1.536 1.00 0.00 N
|
| 124 |
+
ATOM 123 CA SER A 16 20.985 2.257 0.175 1.00 0.00 C
|
| 125 |
+
ATOM 124 C SER A 16 21.398 0.843 -0.219 1.00 0.00 C
|
| 126 |
+
ATOM 125 CB SER A 16 21.572 3.263 -0.815 1.00 0.00 C
|
| 127 |
+
ATOM 126 O SER A 16 22.584 0.508 -0.197 1.00 0.00 O
|
| 128 |
+
ATOM 127 OG SER A 16 21.251 2.901 -2.149 1.00 0.00 O
|
| 129 |
+
ATOM 128 N THR A 17 20.558 -0.235 0.101 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA THR A 17 20.734 -1.683 0.079 1.00 0.00 C
|
| 131 |
+
ATOM 130 C THR A 17 21.056 -2.168 -1.331 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB THR A 17 19.479 -2.406 0.601 1.00 0.00 C
|
| 133 |
+
ATOM 132 O THR A 17 21.506 -3.301 -1.516 1.00 0.00 O
|
| 134 |
+
ATOM 133 CG2 THR A 17 19.210 -2.061 2.061 1.00 0.00 C
|
| 135 |
+
ATOM 134 OG1 THR A 17 18.347 -2.014 -0.188 1.00 0.00 O
|
| 136 |
+
ATOM 135 N SER A 18 20.636 -1.555 -2.360 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA SER A 18 20.493 -2.218 -3.652 1.00 0.00 C
|
| 138 |
+
ATOM 137 C SER A 18 21.843 -2.676 -4.191 1.00 0.00 C
|
| 139 |
+
ATOM 138 CB SER A 18 19.822 -1.285 -4.662 1.00 0.00 C
|
| 140 |
+
ATOM 139 O SER A 18 21.933 -3.707 -4.862 1.00 0.00 O
|
| 141 |
+
ATOM 140 OG SER A 18 20.572 -0.092 -4.819 1.00 0.00 O
|
| 142 |
+
ATOM 141 N ALA A 19 22.918 -2.152 -3.723 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA ALA A 19 24.198 -2.488 -4.341 1.00 0.00 C
|
| 144 |
+
ATOM 143 C ALA A 19 25.006 -3.428 -3.452 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB ALA A 19 24.996 -1.219 -4.633 1.00 0.00 C
|
| 146 |
+
ATOM 145 O ALA A 19 26.052 -3.937 -3.864 1.00 0.00 O
|
| 147 |
+
ATOM 146 N ALA A 20 24.520 -3.800 -2.364 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA ALA A 20 25.329 -4.619 -1.467 1.00 0.00 C
|
| 149 |
+
ATOM 148 C ALA A 20 25.538 -6.018 -2.040 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB ALA A 20 24.677 -4.703 -0.089 1.00 0.00 C
|
| 151 |
+
ATOM 150 O ALA A 20 26.479 -6.718 -1.658 1.00 0.00 O
|
| 152 |
+
ATOM 151 N SER A 21 24.793 -6.359 -3.119 1.00 0.00 N
|
| 153 |
+
ATOM 152 CA SER A 21 24.917 -7.714 -3.645 1.00 0.00 C
|
| 154 |
+
ATOM 153 C SER A 21 26.025 -7.802 -4.690 1.00 0.00 C
|
| 155 |
+
ATOM 154 CB SER A 21 23.593 -8.178 -4.254 1.00 0.00 C
|
| 156 |
+
ATOM 155 O SER A 21 26.367 -8.893 -5.150 1.00 0.00 O
|
| 157 |
+
ATOM 156 OG SER A 21 23.135 -7.253 -5.225 1.00 0.00 O
|
| 158 |
+
ATOM 157 N SER A 22 26.550 -6.672 -4.932 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA SER A 22 27.603 -6.723 -5.941 1.00 0.00 C
|
| 160 |
+
ATOM 159 C SER A 22 28.938 -7.131 -5.327 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB SER A 22 27.744 -5.368 -6.637 1.00 0.00 C
|
| 162 |
+
ATOM 161 O SER A 22 29.292 -6.674 -4.238 1.00 0.00 O
|
| 163 |
+
ATOM 162 OG SER A 22 28.924 -5.327 -7.421 1.00 0.00 O
|
| 164 |
+
ATOM 163 N SER A 23 29.667 -8.027 -5.983 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA SER A 23 30.996 -8.454 -5.559 1.00 0.00 C
|
| 166 |
+
ATOM 165 C SER A 23 31.976 -7.285 -5.549 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB SER A 23 31.521 -9.563 -6.472 1.00 0.00 C
|
| 168 |
+
ATOM 167 O SER A 23 32.994 -7.327 -4.856 1.00 0.00 O
|
| 169 |
+
ATOM 168 OG SER A 23 31.568 -9.125 -7.819 1.00 0.00 O
|
| 170 |
+
ATOM 169 N ASN A 24 31.588 -6.233 -6.262 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA ASN A 24 32.462 -5.071 -6.368 1.00 0.00 C
|
| 172 |
+
ATOM 171 C ASN A 24 32.082 -3.990 -5.358 1.00 0.00 C
|
| 173 |
+
ATOM 172 CB ASN A 24 32.434 -4.504 -7.788 1.00 0.00 C
|
| 174 |
+
ATOM 173 O ASN A 24 32.588 -2.869 -5.424 1.00 0.00 O
|
| 175 |
+
ATOM 174 CG ASN A 24 33.643 -3.643 -8.098 1.00 0.00 C
|
| 176 |
+
ATOM 175 ND2 ASN A 24 33.457 -2.644 -8.951 1.00 0.00 N
|
| 177 |
+
ATOM 176 OD1 ASN A 24 34.736 -3.876 -7.576 1.00 0.00 O
|
| 178 |
+
ATOM 177 N TYR A 25 31.083 -4.219 -4.548 1.00 0.00 N
|
| 179 |
+
ATOM 178 CA TYR A 25 30.546 -3.247 -3.602 1.00 0.00 C
|
| 180 |
+
ATOM 179 C TYR A 25 31.663 -2.601 -2.792 1.00 0.00 C
|
| 181 |
+
ATOM 180 CB TYR A 25 29.536 -3.914 -2.662 1.00 0.00 C
|
| 182 |
+
ATOM 181 O TYR A 25 31.765 -1.373 -2.733 1.00 0.00 O
|
| 183 |
+
ATOM 182 CG TYR A 25 29.108 -3.036 -1.511 1.00 0.00 C
|
| 184 |
+
ATOM 183 CD1 TYR A 25 29.748 -3.112 -0.276 1.00 0.00 C
|
| 185 |
+
ATOM 184 CD2 TYR A 25 28.063 -2.129 -1.656 1.00 0.00 C
|
| 186 |
+
ATOM 185 CE1 TYR A 25 29.355 -2.306 0.788 1.00 0.00 C
|
| 187 |
+
ATOM 186 CE2 TYR A 25 27.662 -1.319 -0.599 1.00 0.00 C
|
| 188 |
+
ATOM 187 OH TYR A 25 27.921 -0.615 1.667 1.00 0.00 O
|
| 189 |
+
ATOM 188 CZ TYR A 25 28.314 -1.414 0.617 1.00 0.00 C
|
| 190 |
+
ATOM 189 N CYS A 26 32.459 -3.459 -2.187 1.00 0.00 N
|
| 191 |
+
ATOM 190 CA CYS A 26 33.487 -2.941 -1.290 1.00 0.00 C
|
| 192 |
+
ATOM 191 C CYS A 26 34.481 -2.069 -2.048 1.00 0.00 C
|
| 193 |
+
ATOM 192 CB CYS A 26 34.223 -4.088 -0.599 1.00 0.00 C
|
| 194 |
+
ATOM 193 O CYS A 26 34.849 -0.990 -1.579 1.00 0.00 O
|
| 195 |
+
ATOM 194 SG CYS A 26 33.300 -4.829 0.765 1.00 0.00 S
|
| 196 |
+
ATOM 195 N ASN A 27 34.943 -2.517 -3.241 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASN A 27 35.888 -1.710 -4.004 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASN A 27 35.314 -0.335 -4.333 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASN A 27 36.300 -2.434 -5.287 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASN A 27 36.011 0.676 -4.229 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASN A 27 37.158 -3.655 -5.019 1.00 0.00 C
|
| 202 |
+
ATOM 201 ND2 ASN A 27 37.055 -4.655 -5.887 1.00 0.00 N
|
| 203 |
+
ATOM 202 OD1 ASN A 27 37.907 -3.700 -4.039 1.00 0.00 O
|
| 204 |
+
ATOM 203 N GLN A 28 34.070 -0.284 -4.675 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA GLN A 28 33.408 0.965 -5.040 1.00 0.00 C
|
| 206 |
+
ATOM 205 C GLN A 28 33.194 1.851 -3.816 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB GLN A 28 32.071 0.685 -5.726 1.00 0.00 C
|
| 208 |
+
ATOM 207 O GLN A 28 33.511 3.042 -3.842 1.00 0.00 O
|
| 209 |
+
ATOM 208 CG GLN A 28 32.207 0.061 -7.109 1.00 0.00 C
|
| 210 |
+
ATOM 209 CD GLN A 28 30.866 -0.225 -7.758 1.00 0.00 C
|
| 211 |
+
ATOM 210 NE2 GLN A 28 30.896 -0.878 -8.914 1.00 0.00 N
|
| 212 |
+
ATOM 211 OE1 GLN A 28 29.813 0.137 -7.225 1.00 0.00 O
|
| 213 |
+
ATOM 212 N MET A 29 32.728 1.238 -2.759 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA MET A 29 32.339 2.034 -1.598 1.00 0.00 C
|
| 215 |
+
ATOM 214 C MET A 29 33.569 2.550 -0.857 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB MET A 29 31.465 1.212 -0.650 1.00 0.00 C
|
| 217 |
+
ATOM 216 O MET A 29 33.589 3.693 -0.397 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG MET A 29 30.044 1.008 -1.149 1.00 0.00 C
|
| 219 |
+
ATOM 218 SD MET A 29 29.116 2.584 -1.292 1.00 0.00 S
|
| 220 |
+
ATOM 219 CE MET A 29 28.789 2.923 0.460 1.00 0.00 C
|
| 221 |
+
ATOM 220 N MET A 30 34.638 1.660 -0.713 1.00 0.00 N
|
| 222 |
+
ATOM 221 CA MET A 30 35.858 2.109 -0.050 1.00 0.00 C
|
| 223 |
+
ATOM 222 C MET A 30 36.443 3.328 -0.755 1.00 0.00 C
|
| 224 |
+
ATOM 223 CB MET A 30 36.894 0.984 -0.004 1.00 0.00 C
|
| 225 |
+
ATOM 224 O MET A 30 36.858 4.288 -0.104 1.00 0.00 O
|
| 226 |
+
ATOM 225 CG MET A 30 36.428 -0.247 0.758 1.00 0.00 C
|
| 227 |
+
ATOM 226 SD MET A 30 36.314 0.047 2.566 1.00 0.00 S
|
| 228 |
+
ATOM 227 CE MET A 30 38.070 -0.046 3.016 1.00 0.00 C
|
| 229 |
+
ATOM 228 N LYS A 31 36.389 3.352 -2.038 1.00 0.00 N
|
| 230 |
+
ATOM 229 CA LYS A 31 36.911 4.460 -2.833 1.00 0.00 C
|
| 231 |
+
ATOM 230 C LYS A 31 35.991 5.675 -2.756 1.00 0.00 C
|
| 232 |
+
ATOM 231 CB LYS A 31 37.098 4.034 -4.289 1.00 0.00 C
|
| 233 |
+
ATOM 232 O LYS A 31 36.446 6.791 -2.502 1.00 0.00 O
|
| 234 |
+
ATOM 233 CG LYS A 31 37.787 5.078 -5.156 1.00 0.00 C
|
| 235 |
+
ATOM 234 CD LYS A 31 38.039 4.557 -6.565 1.00 0.00 C
|
| 236 |
+
ATOM 235 CE LYS A 31 38.731 5.600 -7.432 1.00 0.00 C
|
| 237 |
+
ATOM 236 NZ LYS A 31 39.006 5.083 -8.807 1.00 0.00 N
|
| 238 |
+
ATOM 237 N SER A 32 34.679 5.523 -2.934 1.00 0.00 N
|
| 239 |
+
ATOM 238 CA SER A 32 33.734 6.633 -2.992 1.00 0.00 C
|
| 240 |
+
ATOM 239 C SER A 32 33.648 7.354 -1.651 1.00 0.00 C
|
| 241 |
+
ATOM 240 CB SER A 32 32.349 6.138 -3.404 1.00 0.00 C
|
| 242 |
+
ATOM 241 O SER A 32 33.365 8.554 -1.602 1.00 0.00 O
|
| 243 |
+
ATOM 242 OG SER A 32 31.737 5.416 -2.348 1.00 0.00 O
|
| 244 |
+
ATOM 243 N ARG A 33 33.957 6.612 -0.569 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA ARG A 33 33.887 7.218 0.757 1.00 0.00 C
|
| 246 |
+
ATOM 245 C ARG A 33 35.260 7.701 1.211 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB ARG A 33 33.319 6.225 1.772 1.00 0.00 C
|
| 248 |
+
ATOM 247 O ARG A 33 35.448 8.044 2.379 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG ARG A 33 31.905 5.762 1.457 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD ARG A 33 30.896 6.894 1.596 1.00 0.00 C
|
| 251 |
+
ATOM 250 NE ARG A 33 29.531 6.431 1.369 1.00 0.00 N
|
| 252 |
+
ATOM 251 NH1 ARG A 33 28.785 6.939 3.495 1.00 0.00 N
|
| 253 |
+
ATOM 252 NH2 ARG A 33 27.352 6.015 1.963 1.00 0.00 N
|
| 254 |
+
ATOM 253 CZ ARG A 33 28.558 6.463 2.276 1.00 0.00 C
|
| 255 |
+
ATOM 254 N ASN A 34 36.193 7.722 0.278 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ASN A 34 37.539 8.237 0.510 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ASN A 34 38.228 7.507 1.659 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ASN A 34 37.497 9.742 0.786 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ASN A 34 38.949 8.122 2.448 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ASN A 34 37.190 10.555 -0.456 1.00 0.00 C
|
| 261 |
+
ATOM 260 ND2 ASN A 34 36.345 11.568 -0.307 1.00 0.00 N
|
| 262 |
+
ATOM 261 OD1 ASN A 34 37.707 10.274 -1.540 1.00 0.00 O
|
| 263 |
+
ATOM 262 N LEU A 35 38.034 6.214 1.767 1.00 0.00 N
|
| 264 |
+
ATOM 263 CA LEU A 35 38.656 5.415 2.818 1.00 0.00 C
|
| 265 |
+
ATOM 264 C LEU A 35 39.990 4.844 2.349 1.00 0.00 C
|
| 266 |
+
ATOM 265 CB LEU A 35 37.725 4.278 3.249 1.00 0.00 C
|
| 267 |
+
ATOM 266 O LEU A 35 40.706 4.209 3.126 1.00 0.00 O
|
| 268 |
+
ATOM 267 CG LEU A 35 36.361 4.693 3.805 1.00 0.00 C
|
| 269 |
+
ATOM 268 CD1 LEU A 35 35.539 3.460 4.165 1.00 0.00 C
|
| 270 |
+
ATOM 269 CD2 LEU A 35 36.531 5.602 5.018 1.00 0.00 C
|
| 271 |
+
ATOM 270 N THR A 36 40.326 5.118 1.100 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA THR A 36 41.568 4.626 0.514 1.00 0.00 C
|
| 273 |
+
ATOM 272 C THR A 36 42.405 5.782 -0.027 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB THR A 36 41.292 3.616 -0.616 1.00 0.00 C
|
| 275 |
+
ATOM 274 O THR A 36 43.218 5.595 -0.936 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG2 THR A 36 40.540 2.397 -0.093 1.00 0.00 C
|
| 277 |
+
ATOM 276 OG1 THR A 36 40.505 4.249 -1.633 1.00 0.00 O
|
| 278 |
+
ATOM 277 N LYS A 37 42.126 7.020 0.396 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA LYS A 37 42.794 8.212 -0.120 1.00 0.00 C
|
| 280 |
+
ATOM 279 C LYS A 37 44.298 8.149 0.127 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB LYS A 37 42.210 9.473 0.519 1.00 0.00 C
|
| 282 |
+
ATOM 281 O LYS A 37 45.092 8.477 -0.758 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG LYS A 37 42.773 10.770 -0.045 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD LYS A 37 42.142 11.988 0.618 1.00 0.00 C
|
| 285 |
+
ATOM 284 CE LYS A 37 42.786 13.282 0.140 1.00 0.00 C
|
| 286 |
+
ATOM 285 NZ LYS A 37 42.177 14.479 0.793 1.00 0.00 N
|
| 287 |
+
ATOM 286 N ASP A 38 44.831 7.684 1.208 1.00 0.00 N
|
| 288 |
+
ATOM 287 CA ASP A 38 46.247 7.714 1.562 1.00 0.00 C
|
| 289 |
+
ATOM 288 C ASP A 38 46.836 6.305 1.594 1.00 0.00 C
|
| 290 |
+
ATOM 289 CB ASP A 38 46.447 8.398 2.917 1.00 0.00 C
|
| 291 |
+
ATOM 290 O ASP A 38 48.013 6.111 1.286 1.00 0.00 O
|
| 292 |
+
ATOM 291 CG ASP A 38 46.086 9.873 2.895 1.00 0.00 C
|
| 293 |
+
ATOM 292 OD1 ASP A 38 46.468 10.580 1.938 1.00 0.00 O
|
| 294 |
+
ATOM 293 OD2 ASP A 38 45.415 10.332 3.845 1.00 0.00 O
|
| 295 |
+
ATOM 294 N ARG A 39 46.156 5.344 1.931 1.00 0.00 N
|
| 296 |
+
ATOM 295 CA ARG A 39 46.532 3.938 2.036 1.00 0.00 C
|
| 297 |
+
ATOM 296 C ARG A 39 45.312 3.034 1.891 1.00 0.00 C
|
| 298 |
+
ATOM 297 CB ARG A 39 47.231 3.665 3.369 1.00 0.00 C
|
| 299 |
+
ATOM 298 O ARG A 39 44.174 3.499 1.973 1.00 0.00 O
|
| 300 |
+
ATOM 299 CG ARG A 39 46.337 3.860 4.584 1.00 0.00 C
|
| 301 |
+
ATOM 300 CD ARG A 39 47.090 3.608 5.884 1.00 0.00 C
|
| 302 |
+
ATOM 301 NE ARG A 39 46.228 3.784 7.048 1.00 0.00 N
|
| 303 |
+
ATOM 302 NH1 ARG A 39 47.646 2.707 8.520 1.00 0.00 N
|
| 304 |
+
ATOM 303 NH2 ARG A 39 45.655 3.566 9.262 1.00 0.00 N
|
| 305 |
+
ATOM 304 CZ ARG A 39 46.511 3.352 8.274 1.00 0.00 C
|
| 306 |
+
ATOM 305 N CYS A 40 45.581 1.851 1.635 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA CYS A 40 44.485 0.888 1.645 1.00 0.00 C
|
| 308 |
+
ATOM 307 C CYS A 40 44.044 0.578 3.070 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB CYS A 40 44.897 -0.401 0.937 1.00 0.00 C
|
| 310 |
+
ATOM 309 O CYS A 40 44.831 0.068 3.870 1.00 0.00 O
|
| 311 |
+
ATOM 310 SG CYS A 40 45.371 -0.164 -0.790 1.00 0.00 S
|
| 312 |
+
ATOM 311 N LYS A 41 42.814 0.982 3.446 1.00 0.00 N
|
| 313 |
+
ATOM 312 CA LYS A 41 42.271 0.622 4.753 1.00 0.00 C
|
| 314 |
+
ATOM 313 C LYS A 41 42.038 -0.884 4.854 1.00 0.00 C
|
| 315 |
+
ATOM 314 CB LYS A 41 40.966 1.374 5.018 1.00 0.00 C
|
| 316 |
+
ATOM 315 O LYS A 41 41.295 -1.457 4.055 1.00 0.00 O
|
| 317 |
+
ATOM 316 CG LYS A 41 40.406 1.167 6.418 1.00 0.00 C
|
| 318 |
+
ATOM 317 CD LYS A 41 39.221 2.086 6.688 1.00 0.00 C
|
| 319 |
+
ATOM 318 CE LYS A 41 38.641 1.858 8.077 1.00 0.00 C
|
| 320 |
+
ATOM 319 NZ LYS A 41 37.555 2.835 8.391 1.00 0.00 N
|
| 321 |
+
ATOM 320 N PRO A 42 42.616 -1.538 5.803 1.00 0.00 N
|
| 322 |
+
ATOM 321 CA PRO A 42 42.590 -3.002 5.815 1.00 0.00 C
|
| 323 |
+
ATOM 322 C PRO A 42 41.179 -3.566 5.974 1.00 0.00 C
|
| 324 |
+
ATOM 323 CB PRO A 42 43.460 -3.361 7.022 1.00 0.00 C
|
| 325 |
+
ATOM 324 O PRO A 42 40.852 -4.596 5.379 1.00 0.00 O
|
| 326 |
+
ATOM 325 CG PRO A 42 44.408 -2.214 7.164 1.00 0.00 C
|
| 327 |
+
ATOM 326 CD PRO A 42 43.710 -0.961 6.717 1.00 0.00 C
|
| 328 |
+
ATOM 327 N VAL A 43 40.353 -2.910 6.774 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA VAL A 43 39.015 -3.433 7.025 1.00 0.00 C
|
| 330 |
+
ATOM 329 C VAL A 43 38.046 -2.281 7.271 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB VAL A 43 39.002 -4.406 8.226 1.00 0.00 C
|
| 332 |
+
ATOM 331 O VAL A 43 38.418 -1.263 7.860 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG1 VAL A 43 37.581 -4.881 8.522 1.00 0.00 C
|
| 334 |
+
ATOM 333 CG2 VAL A 43 39.921 -5.596 7.958 1.00 0.00 C
|
| 335 |
+
ATOM 334 N ASN A 44 36.835 -2.456 6.817 1.00 0.00 N
|
| 336 |
+
ATOM 335 CA ASN A 44 35.714 -1.572 7.120 1.00 0.00 C
|
| 337 |
+
ATOM 336 C ASN A 44 34.384 -2.319 7.080 1.00 0.00 C
|
| 338 |
+
ATOM 337 CB ASN A 44 35.688 -0.388 6.150 1.00 0.00 C
|
| 339 |
+
ATOM 338 O ASN A 44 34.264 -3.346 6.409 1.00 0.00 O
|
| 340 |
+
ATOM 339 CG ASN A 44 34.807 0.746 6.638 1.00 0.00 C
|
| 341 |
+
ATOM 340 ND2 ASN A 44 33.597 0.831 6.097 1.00 0.00 N
|
| 342 |
+
ATOM 341 OD1 ASN A 44 35.212 1.539 7.492 1.00 0.00 O
|
| 343 |
+
ATOM 342 N THR A 45 33.447 -1.847 7.827 1.00 0.00 N
|
| 344 |
+
ATOM 343 CA THR A 45 32.098 -2.404 7.829 1.00 0.00 C
|
| 345 |
+
ATOM 344 C THR A 45 31.072 -1.336 7.461 1.00 0.00 C
|
| 346 |
+
ATOM 345 CB THR A 45 31.745 -3.007 9.201 1.00 0.00 C
|
| 347 |
+
ATOM 346 O THR A 45 31.079 -0.240 8.026 1.00 0.00 O
|
| 348 |
+
ATOM 347 CG2 THR A 45 30.346 -3.615 9.192 1.00 0.00 C
|
| 349 |
+
ATOM 348 OG1 THR A 45 32.696 -4.030 9.526 1.00 0.00 O
|
| 350 |
+
ATOM 349 N PHE A 46 30.213 -1.624 6.527 1.00 0.00 N
|
| 351 |
+
ATOM 350 CA PHE A 46 29.087 -0.758 6.194 1.00 0.00 C
|
| 352 |
+
ATOM 351 C PHE A 46 27.784 -1.333 6.735 1.00 0.00 C
|
| 353 |
+
ATOM 352 CB PHE A 46 28.986 -0.564 4.678 1.00 0.00 C
|
| 354 |
+
ATOM 353 O PHE A 46 27.492 -2.514 6.540 1.00 0.00 O
|
| 355 |
+
ATOM 354 CG PHE A 46 30.140 0.200 4.086 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD1 PHE A 46 30.211 1.582 4.206 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD2 PHE A 46 31.153 -0.465 3.407 1.00 0.00 C
|
| 358 |
+
ATOM 357 CE1 PHE A 46 31.278 2.292 3.659 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE2 PHE A 46 32.222 0.237 2.858 1.00 0.00 C
|
| 360 |
+
ATOM 359 CZ PHE A 46 32.282 1.615 2.984 1.00 0.00 C
|
| 361 |
+
ATOM 360 N VAL A 47 27.064 -0.494 7.452 1.00 0.00 N
|
| 362 |
+
ATOM 361 CA VAL A 47 25.771 -0.875 8.010 1.00 0.00 C
|
| 363 |
+
ATOM 362 C VAL A 47 24.650 -0.395 7.090 1.00 0.00 C
|
| 364 |
+
ATOM 363 CB VAL A 47 25.575 -0.302 9.431 1.00 0.00 C
|
| 365 |
+
ATOM 364 O VAL A 47 24.608 0.778 6.712 1.00 0.00 O
|
| 366 |
+
ATOM 365 CG1 VAL A 47 24.265 -0.800 10.039 1.00 0.00 C
|
| 367 |
+
ATOM 366 CG2 VAL A 47 26.757 -0.674 10.324 1.00 0.00 C
|
| 368 |
+
ATOM 367 N HIS A 48 23.717 -1.248 6.756 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA HIS A 48 22.728 -0.954 5.725 1.00 0.00 C
|
| 370 |
+
ATOM 369 C HIS A 48 21.387 -0.569 6.342 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB HIS A 48 22.553 -2.154 4.793 1.00 0.00 C
|
| 372 |
+
ATOM 371 O HIS A 48 20.409 -0.349 5.623 1.00 0.00 O
|
| 373 |
+
ATOM 372 CG HIS A 48 23.800 -2.529 4.059 1.00 0.00 C
|
| 374 |
+
ATOM 373 CD2 HIS A 48 24.509 -3.683 4.043 1.00 0.00 C
|
| 375 |
+
ATOM 374 ND1 HIS A 48 24.460 -1.660 3.217 1.00 0.00 N
|
| 376 |
+
ATOM 375 CE1 HIS A 48 25.523 -2.264 2.714 1.00 0.00 C
|
| 377 |
+
ATOM 376 NE2 HIS A 48 25.576 -3.493 3.200 1.00 0.00 N
|
| 378 |
+
ATOM 377 N GLU A 49 21.371 -0.405 7.640 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA GLU A 49 20.192 0.062 8.362 1.00 0.00 C
|
| 380 |
+
ATOM 379 C GLU A 49 20.096 1.585 8.338 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB GLU A 49 20.213 -0.440 9.808 1.00 0.00 C
|
| 382 |
+
ATOM 381 O GLU A 49 21.044 2.265 7.939 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG GLU A 49 20.331 -1.951 9.933 1.00 0.00 C
|
| 384 |
+
ATOM 383 CD GLU A 49 19.154 -2.697 9.323 1.00 0.00 C
|
| 385 |
+
ATOM 384 OE1 GLU A 49 18.045 -2.121 9.244 1.00 0.00 O
|
| 386 |
+
ATOM 385 OE2 GLU A 49 19.343 -3.867 8.922 1.00 0.00 O
|
| 387 |
+
ATOM 386 N SER A 50 18.943 2.061 8.709 1.00 0.00 N
|
| 388 |
+
ATOM 387 CA SER A 50 18.797 3.510 8.802 1.00 0.00 C
|
| 389 |
+
ATOM 388 C SER A 50 19.689 4.087 9.896 1.00 0.00 C
|
| 390 |
+
ATOM 389 CB SER A 50 17.340 3.887 9.071 1.00 0.00 C
|
| 391 |
+
ATOM 390 O SER A 50 20.028 3.393 10.858 1.00 0.00 O
|
| 392 |
+
ATOM 391 OG SER A 50 16.968 3.549 10.396 1.00 0.00 O
|
| 393 |
+
ATOM 392 N LEU A 51 20.093 5.283 9.704 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 51 20.896 5.968 10.712 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 51 20.176 5.989 12.056 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 51 21.212 7.397 10.265 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 51 20.802 5.810 13.104 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 51 22.010 8.254 11.249 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 51 23.335 7.578 11.588 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 51 22.247 9.647 10.676 1.00 0.00 C
|
| 401 |
+
ATOM 400 N ALA A 52 18.867 6.210 12.032 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA ALA A 52 18.079 6.230 13.261 1.00 0.00 C
|
| 403 |
+
ATOM 402 C ALA A 52 18.184 4.901 14.003 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB ALA A 52 16.619 6.549 12.952 1.00 0.00 C
|
| 405 |
+
ATOM 404 O ALA A 52 18.316 4.876 15.229 1.00 0.00 O
|
| 406 |
+
ATOM 405 N ASP A 53 18.135 3.793 13.280 1.00 0.00 N
|
| 407 |
+
ATOM 406 CA ASP A 53 18.246 2.474 13.892 1.00 0.00 C
|
| 408 |
+
ATOM 407 C ASP A 53 19.628 2.267 14.506 1.00 0.00 C
|
| 409 |
+
ATOM 408 CB ASP A 53 17.958 1.379 12.862 1.00 0.00 C
|
| 410 |
+
ATOM 409 O ASP A 53 19.752 1.701 15.594 1.00 0.00 O
|
| 411 |
+
ATOM 410 CG ASP A 53 16.493 1.301 12.472 1.00 0.00 C
|
| 412 |
+
ATOM 411 OD1 ASP A 53 15.626 1.719 13.271 1.00 0.00 O
|
| 413 |
+
ATOM 412 OD2 ASP A 53 16.201 0.815 11.358 1.00 0.00 O
|
| 414 |
+
ATOM 413 N VAL A 54 20.654 2.749 13.833 1.00 0.00 N
|
| 415 |
+
ATOM 414 CA VAL A 54 22.012 2.577 14.337 1.00 0.00 C
|
| 416 |
+
ATOM 415 C VAL A 54 22.234 3.485 15.546 1.00 0.00 C
|
| 417 |
+
ATOM 416 CB VAL A 54 23.065 2.877 13.247 1.00 0.00 C
|
| 418 |
+
ATOM 417 O VAL A 54 22.868 3.083 16.524 1.00 0.00 O
|
| 419 |
+
ATOM 418 CG1 VAL A 54 24.475 2.842 13.833 1.00 0.00 C
|
| 420 |
+
ATOM 419 CG2 VAL A 54 22.937 1.882 12.095 1.00 0.00 C
|
| 421 |
+
ATOM 420 N GLN A 55 21.674 4.665 15.554 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA GLN A 55 21.785 5.562 16.700 1.00 0.00 C
|
| 423 |
+
ATOM 422 C GLN A 55 21.066 4.990 17.918 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB GLN A 55 21.221 6.943 16.357 1.00 0.00 C
|
| 425 |
+
ATOM 424 O GLN A 55 21.500 5.193 19.053 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG GLN A 55 22.120 7.765 15.445 1.00 0.00 C
|
| 427 |
+
ATOM 426 CD GLN A 55 21.487 9.080 15.028 1.00 0.00 C
|
| 428 |
+
ATOM 427 NE2 GLN A 55 22.321 10.053 14.673 1.00 0.00 N
|
| 429 |
+
ATOM 428 OE1 GLN A 55 20.261 9.220 15.025 1.00 0.00 O
|
| 430 |
+
ATOM 429 N ALA A 56 19.998 4.285 17.638 1.00 0.00 N
|
| 431 |
+
ATOM 430 CA ALA A 56 19.218 3.698 18.723 1.00 0.00 C
|
| 432 |
+
ATOM 431 C ALA A 56 20.026 2.641 19.471 1.00 0.00 C
|
| 433 |
+
ATOM 432 CB ALA A 56 17.926 3.091 18.182 1.00 0.00 C
|
| 434 |
+
ATOM 433 O ALA A 56 19.688 2.274 20.598 1.00 0.00 O
|
| 435 |
+
ATOM 434 N VAL A 57 21.112 2.095 18.868 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA VAL A 57 21.949 1.078 19.497 1.00 0.00 C
|
| 437 |
+
ATOM 436 C VAL A 57 22.583 1.642 20.767 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB VAL A 57 23.046 0.571 18.534 1.00 0.00 C
|
| 439 |
+
ATOM 438 O VAL A 57 22.840 0.903 21.721 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG1 VAL A 57 24.003 -0.375 19.257 1.00 0.00 C
|
| 441 |
+
ATOM 440 CG2 VAL A 57 22.416 -0.121 17.326 1.00 0.00 C
|
| 442 |
+
ATOM 441 N CYS A 58 22.785 2.950 20.842 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA CYS A 58 23.464 3.616 21.949 1.00 0.00 C
|
| 444 |
+
ATOM 443 C CYS A 58 22.640 3.523 23.227 1.00 0.00 C
|
| 445 |
+
ATOM 444 CB CYS A 58 23.734 5.081 21.609 1.00 0.00 C
|
| 446 |
+
ATOM 445 O CYS A 58 23.130 3.850 24.311 1.00 0.00 O
|
| 447 |
+
ATOM 446 SG CYS A 58 25.065 5.318 20.411 1.00 0.00 S
|
| 448 |
+
ATOM 447 N SER A 59 21.450 3.079 23.201 1.00 0.00 N
|
| 449 |
+
ATOM 448 CA SER A 59 20.614 2.907 24.384 1.00 0.00 C
|
| 450 |
+
ATOM 449 C SER A 59 20.265 1.439 24.605 1.00 0.00 C
|
| 451 |
+
ATOM 450 CB SER A 59 19.332 3.731 24.260 1.00 0.00 C
|
| 452 |
+
ATOM 451 O SER A 59 19.295 1.124 25.298 1.00 0.00 O
|
| 453 |
+
ATOM 452 OG SER A 59 19.633 5.098 24.037 1.00 0.00 O
|
| 454 |
+
ATOM 453 N GLN A 60 21.008 0.557 23.987 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA GLN A 60 20.696 -0.863 24.105 1.00 0.00 C
|
| 456 |
+
ATOM 455 C GLN A 60 21.639 -1.553 25.087 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB GLN A 60 20.770 -1.545 22.738 1.00 0.00 C
|
| 458 |
+
ATOM 457 O GLN A 60 21.811 -1.094 26.217 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG GLN A 60 19.735 -1.040 21.742 1.00 0.00 C
|
| 460 |
+
ATOM 459 CD GLN A 60 19.764 -1.800 20.429 1.00 0.00 C
|
| 461 |
+
ATOM 460 NE2 GLN A 60 19.160 -1.222 19.397 1.00 0.00 N
|
| 462 |
+
ATOM 461 OE1 GLN A 60 20.326 -2.897 20.343 1.00 0.00 O
|
| 463 |
+
ATOM 462 N LYS A 61 22.230 -2.740 24.681 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA LYS A 61 23.040 -3.522 25.611 1.00 0.00 C
|
| 465 |
+
ATOM 464 C LYS A 61 24.440 -2.930 25.752 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB LYS A 61 23.131 -4.978 25.150 1.00 0.00 C
|
| 467 |
+
ATOM 466 O LYS A 61 25.226 -2.949 24.803 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG LYS A 61 23.892 -5.883 26.108 1.00 0.00 C
|
| 469 |
+
ATOM 468 CD LYS A 61 23.999 -7.303 25.568 1.00 0.00 C
|
| 470 |
+
ATOM 469 CE LYS A 61 24.852 -8.183 26.471 1.00 0.00 C
|
| 471 |
+
ATOM 470 NZ LYS A 61 25.017 -9.558 25.911 1.00 0.00 N
|
| 472 |
+
ATOM 471 N ASN A 62 24.723 -2.434 26.951 1.00 0.00 N
|
| 473 |
+
ATOM 472 CA ASN A 62 26.060 -1.926 27.239 1.00 0.00 C
|
| 474 |
+
ATOM 473 C ASN A 62 27.077 -3.058 27.354 1.00 0.00 C
|
| 475 |
+
ATOM 474 CB ASN A 62 26.052 -1.087 28.518 1.00 0.00 C
|
| 476 |
+
ATOM 475 O ASN A 62 26.852 -4.028 28.081 1.00 0.00 O
|
| 477 |
+
ATOM 476 CG ASN A 62 27.386 -0.421 28.787 1.00 0.00 C
|
| 478 |
+
ATOM 477 ND2 ASN A 62 27.781 0.493 27.909 1.00 0.00 N
|
| 479 |
+
ATOM 478 OD1 ASN A 62 28.057 -0.724 29.778 1.00 0.00 O
|
| 480 |
+
ATOM 479 N VAL A 63 28.252 -2.962 26.627 1.00 0.00 N
|
| 481 |
+
ATOM 480 CA VAL A 63 29.311 -3.965 26.617 1.00 0.00 C
|
| 482 |
+
ATOM 481 C VAL A 63 30.673 -3.277 26.674 1.00 0.00 C
|
| 483 |
+
ATOM 482 CB VAL A 63 29.224 -4.871 25.368 1.00 0.00 C
|
| 484 |
+
ATOM 483 O VAL A 63 30.784 -2.079 26.402 1.00 0.00 O
|
| 485 |
+
ATOM 484 CG1 VAL A 63 27.899 -5.631 25.345 1.00 0.00 C
|
| 486 |
+
ATOM 485 CG2 VAL A 63 29.391 -4.043 24.096 1.00 0.00 C
|
| 487 |
+
ATOM 486 N ALA A 64 31.697 -4.036 27.050 1.00 0.00 N
|
| 488 |
+
ATOM 487 CA ALA A 64 33.058 -3.505 27.038 1.00 0.00 C
|
| 489 |
+
ATOM 488 C ALA A 64 33.589 -3.389 25.612 1.00 0.00 C
|
| 490 |
+
ATOM 489 CB ALA A 64 33.980 -4.386 27.877 1.00 0.00 C
|
| 491 |
+
ATOM 490 O ALA A 64 33.430 -4.309 24.807 1.00 0.00 O
|
| 492 |
+
ATOM 491 N CYS A 65 34.164 -2.192 25.328 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA CYS A 65 34.812 -2.016 24.033 1.00 0.00 C
|
| 494 |
+
ATOM 493 C CYS A 65 36.052 -2.893 23.921 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB CYS A 65 35.191 -0.551 23.817 1.00 0.00 C
|
| 496 |
+
ATOM 495 O CYS A 65 36.593 -3.344 24.932 1.00 0.00 O
|
| 497 |
+
ATOM 496 SG CYS A 65 33.830 0.602 24.101 1.00 0.00 S
|
| 498 |
+
ATOM 497 N LYS A 66 36.560 -3.173 22.648 1.00 0.00 N
|
| 499 |
+
ATOM 498 CA LYS A 66 37.771 -3.957 22.421 1.00 0.00 C
|
| 500 |
+
ATOM 499 C LYS A 66 38.964 -3.350 23.154 1.00 0.00 C
|
| 501 |
+
ATOM 500 CB LYS A 66 38.073 -4.057 20.925 1.00 0.00 C
|
| 502 |
+
ATOM 501 O LYS A 66 39.855 -4.073 23.604 1.00 0.00 O
|
| 503 |
+
ATOM 502 CG LYS A 66 37.182 -5.039 20.178 1.00 0.00 C
|
| 504 |
+
ATOM 503 CD LYS A 66 37.588 -5.162 18.716 1.00 0.00 C
|
| 505 |
+
ATOM 504 CE LYS A 66 36.709 -6.157 17.972 1.00 0.00 C
|
| 506 |
+
ATOM 505 NZ LYS A 66 37.007 -6.175 16.508 1.00 0.00 N
|
| 507 |
+
ATOM 506 N ASN A 67 38.969 -1.975 23.321 1.00 0.00 N
|
| 508 |
+
ATOM 507 CA ASN A 67 40.086 -1.300 23.972 1.00 0.00 C
|
| 509 |
+
ATOM 508 C ASN A 67 39.868 -1.175 25.477 1.00 0.00 C
|
| 510 |
+
ATOM 509 CB ASN A 67 40.313 0.081 23.352 1.00 0.00 C
|
| 511 |
+
ATOM 510 O ASN A 67 40.656 -0.532 26.171 1.00 0.00 O
|
| 512 |
+
ATOM 511 CG ASN A 67 39.128 1.007 23.541 1.00 0.00 C
|
| 513 |
+
ATOM 512 ND2 ASN A 67 39.187 2.180 22.921 1.00 0.00 N
|
| 514 |
+
ATOM 513 OD1 ASN A 67 38.168 0.673 24.241 1.00 0.00 O
|
| 515 |
+
ATOM 514 N GLY A 68 38.694 -1.688 25.955 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA GLY A 68 38.445 -1.709 27.388 1.00 0.00 C
|
| 517 |
+
ATOM 516 C GLY A 68 37.556 -0.573 27.855 1.00 0.00 C
|
| 518 |
+
ATOM 517 O GLY A 68 37.128 -0.547 29.011 1.00 0.00 O
|
| 519 |
+
ATOM 518 N GLN A 69 37.245 0.394 26.992 1.00 0.00 N
|
| 520 |
+
ATOM 519 CA GLN A 69 36.325 1.470 27.346 1.00 0.00 C
|
| 521 |
+
ATOM 520 C GLN A 69 34.923 0.931 27.611 1.00 0.00 C
|
| 522 |
+
ATOM 521 CB GLN A 69 36.282 2.525 26.239 1.00 0.00 C
|
| 523 |
+
ATOM 522 O GLN A 69 34.581 -0.168 27.169 1.00 0.00 O
|
| 524 |
+
ATOM 523 CG GLN A 69 37.606 3.246 26.024 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD GLN A 69 37.558 4.228 24.869 1.00 0.00 C
|
| 526 |
+
ATOM 525 NE2 GLN A 69 38.030 5.447 25.108 1.00 0.00 N
|
| 527 |
+
ATOM 526 OE1 GLN A 69 37.101 3.896 23.771 1.00 0.00 O
|
| 528 |
+
ATOM 527 N THR A 70 34.129 1.733 28.322 1.00 0.00 N
|
| 529 |
+
ATOM 528 CA THR A 70 32.840 1.231 28.787 1.00 0.00 C
|
| 530 |
+
ATOM 529 C THR A 70 31.695 1.917 28.050 1.00 0.00 C
|
| 531 |
+
ATOM 530 CB THR A 70 32.676 1.436 30.304 1.00 0.00 C
|
| 532 |
+
ATOM 531 O THR A 70 30.542 1.851 28.483 1.00 0.00 O
|
| 533 |
+
ATOM 532 CG2 THR A 70 33.730 0.658 31.083 1.00 0.00 C
|
| 534 |
+
ATOM 533 OG1 THR A 70 32.805 2.831 30.608 1.00 0.00 O
|
| 535 |
+
ATOM 534 N ASN A 71 31.978 2.616 26.986 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ASN A 71 30.923 3.341 26.284 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ASN A 71 30.511 2.629 25.000 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ASN A 71 31.369 4.773 25.978 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ASN A 71 30.110 3.272 24.029 1.00 0.00 O
|
| 540 |
+
ATOM 539 CG ASN A 71 32.557 4.826 25.039 1.00 0.00 C
|
| 541 |
+
ATOM 540 ND2 ASN A 71 32.627 5.876 24.229 1.00 0.00 N
|
| 542 |
+
ATOM 541 OD1 ASN A 71 33.407 3.930 25.040 1.00 0.00 O
|
| 543 |
+
ATOM 542 N CYS A 72 30.629 1.289 24.999 1.00 0.00 N
|
| 544 |
+
ATOM 543 CA CYS A 72 30.215 0.527 23.826 1.00 0.00 C
|
| 545 |
+
ATOM 544 C CYS A 72 28.872 -0.154 24.063 1.00 0.00 C
|
| 546 |
+
ATOM 545 CB CYS A 72 31.271 -0.518 23.465 1.00 0.00 C
|
| 547 |
+
ATOM 546 O CYS A 72 28.565 -0.554 25.187 1.00 0.00 O
|
| 548 |
+
ATOM 547 SG CYS A 72 32.693 0.161 22.583 1.00 0.00 S
|
| 549 |
+
ATOM 548 N TYR A 73 28.095 -0.221 23.012 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA TYR A 73 26.756 -0.798 23.053 1.00 0.00 C
|
| 551 |
+
ATOM 550 C TYR A 73 26.547 -1.771 21.899 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB TYR A 73 25.693 0.305 23.006 1.00 0.00 C
|
| 553 |
+
ATOM 552 O TYR A 73 26.976 -1.511 20.772 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG TYR A 73 25.795 1.293 24.142 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD1 TYR A 73 24.984 1.175 25.268 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD2 TYR A 73 26.701 2.347 24.091 1.00 0.00 C
|
| 557 |
+
ATOM 556 CE1 TYR A 73 25.071 2.085 26.317 1.00 0.00 C
|
| 558 |
+
ATOM 557 CE2 TYR A 73 26.797 3.263 25.134 1.00 0.00 C
|
| 559 |
+
ATOM 558 OH TYR A 73 26.072 4.027 27.276 1.00 0.00 O
|
| 560 |
+
ATOM 559 CZ TYR A 73 25.980 3.123 26.241 1.00 0.00 C
|
| 561 |
+
ATOM 560 N GLN A 74 25.909 -2.857 22.194 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA GLN A 74 25.588 -3.899 21.225 1.00 0.00 C
|
| 563 |
+
ATOM 562 C GLN A 74 24.111 -3.864 20.846 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB GLN A 74 25.957 -5.277 21.776 1.00 0.00 C
|
| 565 |
+
ATOM 564 O GLN A 74 23.245 -3.745 21.715 1.00 0.00 O
|
| 566 |
+
ATOM 565 CG GLN A 74 25.606 -6.427 20.842 1.00 0.00 C
|
| 567 |
+
ATOM 566 CD GLN A 74 25.972 -7.783 21.417 1.00 0.00 C
|
| 568 |
+
ATOM 567 NE2 GLN A 74 25.324 -8.832 20.922 1.00 0.00 N
|
| 569 |
+
ATOM 568 OE1 GLN A 74 26.831 -7.887 22.298 1.00 0.00 O
|
| 570 |
+
ATOM 569 N SER A 75 23.836 -3.971 19.581 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA SER A 75 22.455 -3.991 19.109 1.00 0.00 C
|
| 572 |
+
ATOM 571 C SER A 75 21.718 -5.228 19.612 1.00 0.00 C
|
| 573 |
+
ATOM 572 CB SER A 75 22.408 -3.946 17.582 1.00 0.00 C
|
| 574 |
+
ATOM 573 O SER A 75 22.313 -6.299 19.751 1.00 0.00 O
|
| 575 |
+
ATOM 574 OG SER A 75 23.013 -5.101 17.026 1.00 0.00 O
|
| 576 |
+
ATOM 575 N TYR A 76 20.426 -5.063 19.920 1.00 0.00 N
|
| 577 |
+
ATOM 576 CA TYR A 76 19.586 -6.175 20.350 1.00 0.00 C
|
| 578 |
+
ATOM 577 C TYR A 76 19.302 -7.124 19.192 1.00 0.00 C
|
| 579 |
+
ATOM 578 CB TYR A 76 18.270 -5.660 20.939 1.00 0.00 C
|
| 580 |
+
ATOM 579 O TYR A 76 19.240 -8.341 19.379 1.00 0.00 O
|
| 581 |
+
ATOM 580 CG TYR A 76 18.407 -5.096 22.333 1.00 0.00 C
|
| 582 |
+
ATOM 581 CD1 TYR A 76 19.314 -5.643 23.239 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD2 TYR A 76 17.631 -4.019 22.746 1.00 0.00 C
|
| 584 |
+
ATOM 583 CE1 TYR A 76 19.442 -5.129 24.526 1.00 0.00 C
|
| 585 |
+
ATOM 584 CE2 TYR A 76 17.751 -3.497 24.031 1.00 0.00 C
|
| 586 |
+
ATOM 585 OH TYR A 76 18.781 -3.544 26.183 1.00 0.00 O
|
| 587 |
+
ATOM 586 CZ TYR A 76 18.659 -4.058 24.911 1.00 0.00 C
|
| 588 |
+
ATOM 587 N SER A 77 19.131 -6.618 18.019 1.00 0.00 N
|
| 589 |
+
ATOM 588 CA SER A 77 18.846 -7.406 16.824 1.00 0.00 C
|
| 590 |
+
ATOM 589 C SER A 77 19.997 -7.331 15.826 1.00 0.00 C
|
| 591 |
+
ATOM 590 CB SER A 77 17.553 -6.927 16.162 1.00 0.00 C
|
| 592 |
+
ATOM 591 O SER A 77 20.814 -6.410 15.880 1.00 0.00 O
|
| 593 |
+
ATOM 592 OG SER A 77 17.662 -5.571 15.766 1.00 0.00 O
|
| 594 |
+
ATOM 593 N THR A 78 20.056 -8.352 14.998 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA THR A 78 21.056 -8.312 13.937 1.00 0.00 C
|
| 596 |
+
ATOM 595 C THR A 78 20.722 -7.227 12.919 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB THR A 78 21.169 -9.673 13.224 1.00 0.00 C
|
| 598 |
+
ATOM 597 O THR A 78 19.556 -6.863 12.752 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG2 THR A 78 21.567 -10.774 14.200 1.00 0.00 C
|
| 600 |
+
ATOM 599 OG1 THR A 78 19.904 -10.004 12.638 1.00 0.00 O
|
| 601 |
+
ATOM 600 N MET A 79 21.726 -6.720 12.421 1.00 0.00 N
|
| 602 |
+
ATOM 601 CA MET A 79 21.620 -5.707 11.374 1.00 0.00 C
|
| 603 |
+
ATOM 602 C MET A 79 22.328 -6.164 10.103 1.00 0.00 C
|
| 604 |
+
ATOM 603 CB MET A 79 22.207 -4.378 11.850 1.00 0.00 C
|
| 605 |
+
ATOM 604 O MET A 79 23.295 -6.925 10.164 1.00 0.00 O
|
| 606 |
+
ATOM 605 CG MET A 79 21.495 -3.790 13.058 1.00 0.00 C
|
| 607 |
+
ATOM 606 SD MET A 79 22.138 -2.134 13.517 1.00 0.00 S
|
| 608 |
+
ATOM 607 CE MET A 79 20.967 -1.690 14.830 1.00 0.00 C
|
| 609 |
+
ATOM 608 N SER A 80 21.748 -5.766 8.948 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA SER A 80 22.374 -6.070 7.666 1.00 0.00 C
|
| 611 |
+
ATOM 610 C SER A 80 23.653 -5.262 7.470 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB SER A 80 21.405 -5.792 6.516 1.00 0.00 C
|
| 613 |
+
ATOM 612 O SER A 80 23.635 -4.033 7.548 1.00 0.00 O
|
| 614 |
+
ATOM 613 OG SER A 80 21.979 -6.160 5.274 1.00 0.00 O
|
| 615 |
+
ATOM 614 N ILE A 81 24.841 -5.996 7.263 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA ILE A 81 26.121 -5.312 7.122 1.00 0.00 C
|
| 617 |
+
ATOM 616 C ILE A 81 26.904 -5.915 5.958 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB ILE A 81 26.951 -5.391 8.423 1.00 0.00 C
|
| 619 |
+
ATOM 618 O ILE A 81 26.606 -7.026 5.511 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 ILE A 81 27.280 -6.851 8.759 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 ILE A 81 26.208 -4.717 9.580 1.00 0.00 C
|
| 622 |
+
ATOM 621 CD1 ILE A 81 28.411 -7.015 9.764 1.00 0.00 C
|
| 623 |
+
ATOM 622 N THR A 82 27.821 -5.174 5.448 1.00 0.00 N
|
| 624 |
+
ATOM 623 CA THR A 82 28.849 -5.658 4.532 1.00 0.00 C
|
| 625 |
+
ATOM 624 C THR A 82 30.242 -5.424 5.110 1.00 0.00 C
|
| 626 |
+
ATOM 625 CB THR A 82 28.739 -4.973 3.158 1.00 0.00 C
|
| 627 |
+
ATOM 626 O THR A 82 30.604 -4.291 5.433 1.00 0.00 O
|
| 628 |
+
ATOM 627 CG2 THR A 82 29.834 -5.458 2.213 1.00 0.00 C
|
| 629 |
+
ATOM 628 OG1 THR A 82 27.460 -5.271 2.582 1.00 0.00 O
|
| 630 |
+
ATOM 629 N ASP A 83 30.999 -6.483 5.310 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ASP A 83 32.400 -6.414 5.713 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ASP A 83 33.319 -6.343 4.496 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB ASP A 83 32.769 -7.618 6.581 1.00 0.00 C
|
| 634 |
+
ATOM 633 O ASP A 83 33.212 -7.164 3.582 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG ASP A 83 32.184 -7.543 7.980 1.00 0.00 C
|
| 636 |
+
ATOM 635 OD1 ASP A 83 32.183 -6.449 8.583 1.00 0.00 O
|
| 637 |
+
ATOM 636 OD2 ASP A 83 31.721 -8.590 8.485 1.00 0.00 O
|
| 638 |
+
ATOM 637 N CYS A 84 34.051 -5.338 4.467 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA CYS A 84 35.076 -5.144 3.448 1.00 0.00 C
|
| 640 |
+
ATOM 639 C CYS A 84 36.463 -5.441 4.006 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB CYS A 84 35.030 -3.714 2.908 1.00 0.00 C
|
| 642 |
+
ATOM 641 O CYS A 84 36.930 -4.757 4.918 1.00 0.00 O
|
| 643 |
+
ATOM 642 SG CYS A 84 33.457 -3.280 2.133 1.00 0.00 S
|
| 644 |
+
ATOM 643 N ARG A 85 37.112 -6.420 3.468 1.00 0.00 N
|
| 645 |
+
ATOM 644 CA ARG A 85 38.449 -6.797 3.915 1.00 0.00 C
|
| 646 |
+
ATOM 645 C ARG A 85 39.442 -6.764 2.758 1.00 0.00 C
|
| 647 |
+
ATOM 646 CB ARG A 85 38.430 -8.189 4.549 1.00 0.00 C
|
| 648 |
+
ATOM 647 O ARG A 85 39.195 -7.351 1.702 1.00 0.00 O
|
| 649 |
+
ATOM 648 CG ARG A 85 39.772 -8.623 5.120 1.00 0.00 C
|
| 650 |
+
ATOM 649 CD ARG A 85 39.671 -9.959 5.843 1.00 0.00 C
|
| 651 |
+
ATOM 650 NE ARG A 85 38.891 -9.849 7.073 1.00 0.00 N
|
| 652 |
+
ATOM 651 NH1 ARG A 85 40.720 -9.529 8.447 1.00 0.00 N
|
| 653 |
+
ATOM 652 NH2 ARG A 85 38.607 -9.563 9.333 1.00 0.00 N
|
| 654 |
+
ATOM 653 CZ ARG A 85 39.408 -9.647 8.282 1.00 0.00 C
|
| 655 |
+
ATOM 654 N GLU A 86 40.501 -6.095 3.010 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA GLU A 86 41.562 -6.008 2.009 1.00 0.00 C
|
| 657 |
+
ATOM 656 C GLU A 86 42.081 -7.394 1.635 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB GLU A 86 42.712 -5.136 2.519 1.00 0.00 C
|
| 659 |
+
ATOM 658 O GLU A 86 42.299 -8.238 2.507 1.00 0.00 O
|
| 660 |
+
ATOM 659 CG GLU A 86 43.770 -4.837 1.466 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD GLU A 86 44.927 -4.007 1.998 1.00 0.00 C
|
| 662 |
+
ATOM 661 OE1 GLU A 86 45.085 -3.908 3.235 1.00 0.00 O
|
| 663 |
+
ATOM 662 OE2 GLU A 86 45.681 -3.448 1.169 1.00 0.00 O
|
| 664 |
+
ATOM 663 N THR A 87 42.220 -7.623 0.311 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA THR A 87 42.679 -8.913 -0.189 1.00 0.00 C
|
| 666 |
+
ATOM 665 C THR A 87 44.200 -8.942 -0.297 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB THR A 87 42.058 -9.232 -1.562 1.00 0.00 C
|
| 668 |
+
ATOM 667 O THR A 87 44.853 -7.897 -0.236 1.00 0.00 O
|
| 669 |
+
ATOM 668 CG2 THR A 87 40.541 -9.089 -1.527 1.00 0.00 C
|
| 670 |
+
ATOM 669 OG1 THR A 87 42.589 -8.330 -2.542 1.00 0.00 O
|
| 671 |
+
ATOM 670 N GLY A 88 44.759 -10.217 -0.445 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA GLY A 88 46.192 -10.398 -0.618 1.00 0.00 C
|
| 673 |
+
ATOM 672 C GLY A 88 46.728 -9.741 -1.874 1.00 0.00 C
|
| 674 |
+
ATOM 673 O GLY A 88 47.926 -9.462 -1.972 1.00 0.00 O
|
| 675 |
+
ATOM 674 N SER A 89 45.885 -9.466 -2.814 1.00 0.00 N
|
| 676 |
+
ATOM 675 CA SER A 89 46.301 -8.884 -4.086 1.00 0.00 C
|
| 677 |
+
ATOM 676 C SER A 89 46.247 -7.360 -4.040 1.00 0.00 C
|
| 678 |
+
ATOM 677 CB SER A 89 45.421 -9.399 -5.225 1.00 0.00 C
|
| 679 |
+
ATOM 678 O SER A 89 46.573 -6.692 -5.024 1.00 0.00 O
|
| 680 |
+
ATOM 679 OG SER A 89 44.069 -9.022 -5.027 1.00 0.00 O
|
| 681 |
+
ATOM 680 N SER A 90 45.935 -6.785 -2.978 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA SER A 90 45.787 -5.340 -2.838 1.00 0.00 C
|
| 683 |
+
ATOM 682 C SER A 90 47.143 -4.643 -2.830 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB SER A 90 45.022 -5.000 -1.559 1.00 0.00 C
|
| 685 |
+
ATOM 684 O SER A 90 48.057 -5.061 -2.117 1.00 0.00 O
|
| 686 |
+
ATOM 685 OG SER A 90 44.774 -3.607 -1.476 1.00 0.00 O
|
| 687 |
+
ATOM 686 N LYS A 91 47.242 -3.577 -3.586 1.00 0.00 N
|
| 688 |
+
ATOM 687 CA LYS A 91 48.391 -2.679 -3.648 1.00 0.00 C
|
| 689 |
+
ATOM 688 C LYS A 91 47.946 -1.228 -3.812 1.00 0.00 C
|
| 690 |
+
ATOM 689 CB LYS A 91 49.320 -3.075 -4.796 1.00 0.00 C
|
| 691 |
+
ATOM 690 O LYS A 91 47.267 -0.888 -4.783 1.00 0.00 O
|
| 692 |
+
ATOM 691 CG LYS A 91 50.677 -2.387 -4.761 1.00 0.00 C
|
| 693 |
+
ATOM 692 CD LYS A 91 51.603 -2.921 -5.846 1.00 0.00 C
|
| 694 |
+
ATOM 693 CE LYS A 91 52.954 -2.220 -5.823 1.00 0.00 C
|
| 695 |
+
ATOM 694 NZ LYS A 91 53.889 -2.787 -6.840 1.00 0.00 N
|
| 696 |
+
ATOM 695 N TYR A 92 48.433 -0.403 -2.907 1.00 0.00 N
|
| 697 |
+
ATOM 696 CA TYR A 92 48.090 1.010 -3.037 1.00 0.00 C
|
| 698 |
+
ATOM 697 C TYR A 92 48.698 1.604 -4.301 1.00 0.00 C
|
| 699 |
+
ATOM 698 CB TYR A 92 48.567 1.793 -1.810 1.00 0.00 C
|
| 700 |
+
ATOM 699 O TYR A 92 49.876 1.382 -4.594 1.00 0.00 O
|
| 701 |
+
ATOM 700 CG TYR A 92 48.238 3.266 -1.865 1.00 0.00 C
|
| 702 |
+
ATOM 701 CD1 TYR A 92 46.975 3.732 -1.509 1.00 0.00 C
|
| 703 |
+
ATOM 702 CD2 TYR A 92 49.190 4.193 -2.276 1.00 0.00 C
|
| 704 |
+
ATOM 703 CE1 TYR A 92 46.667 5.087 -1.561 1.00 0.00 C
|
| 705 |
+
ATOM 704 CE2 TYR A 92 48.894 5.551 -2.330 1.00 0.00 C
|
| 706 |
+
ATOM 705 OH TYR A 92 47.333 7.331 -2.024 1.00 0.00 O
|
| 707 |
+
ATOM 706 CZ TYR A 92 47.632 5.988 -1.972 1.00 0.00 C
|
| 708 |
+
ATOM 707 N PRO A 93 47.926 2.349 -4.995 1.00 0.00 N
|
| 709 |
+
ATOM 708 CA PRO A 93 46.596 2.898 -4.721 1.00 0.00 C
|
| 710 |
+
ATOM 709 C PRO A 93 45.473 2.029 -5.281 1.00 0.00 C
|
| 711 |
+
ATOM 710 CB PRO A 93 46.628 4.263 -5.412 1.00 0.00 C
|
| 712 |
+
ATOM 711 O PRO A 93 44.310 2.443 -5.286 1.00 0.00 O
|
| 713 |
+
ATOM 712 CG PRO A 93 47.506 4.066 -6.605 1.00 0.00 C
|
| 714 |
+
ATOM 713 CD PRO A 93 48.599 3.104 -6.240 1.00 0.00 C
|
| 715 |
+
ATOM 714 N ASN A 94 45.809 0.841 -5.846 1.00 0.00 N
|
| 716 |
+
ATOM 715 CA ASN A 94 44.804 -0.092 -6.346 1.00 0.00 C
|
| 717 |
+
ATOM 716 C ASN A 94 44.343 -1.056 -5.256 1.00 0.00 C
|
| 718 |
+
ATOM 717 CB ASN A 94 45.343 -0.869 -7.548 1.00 0.00 C
|
| 719 |
+
ATOM 718 O ASN A 94 44.727 -2.226 -5.254 1.00 0.00 O
|
| 720 |
+
ATOM 719 CG ASN A 94 45.744 0.036 -8.696 1.00 0.00 C
|
| 721 |
+
ATOM 720 ND2 ASN A 94 46.876 -0.266 -9.323 1.00 0.00 N
|
| 722 |
+
ATOM 721 OD1 ASN A 94 45.044 0.999 -9.018 1.00 0.00 O
|
| 723 |
+
ATOM 722 N CYS A 95 43.550 -0.563 -4.388 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA CYS A 95 43.072 -1.343 -3.252 1.00 0.00 C
|
| 725 |
+
ATOM 724 C CYS A 95 41.985 -2.322 -3.681 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB CYS A 95 42.536 -0.421 -2.156 1.00 0.00 C
|
| 727 |
+
ATOM 726 O CYS A 95 41.084 -1.961 -4.442 1.00 0.00 O
|
| 728 |
+
ATOM 727 SG CYS A 95 43.724 0.826 -1.610 1.00 0.00 S
|
| 729 |
+
ATOM 728 N ALA A 96 42.088 -3.577 -3.333 1.00 0.00 N
|
| 730 |
+
ATOM 729 CA ALA A 96 41.134 -4.641 -3.639 1.00 0.00 C
|
| 731 |
+
ATOM 730 C ALA A 96 40.557 -5.244 -2.362 1.00 0.00 C
|
| 732 |
+
ATOM 731 CB ALA A 96 41.800 -5.724 -4.483 1.00 0.00 C
|
| 733 |
+
ATOM 732 O ALA A 96 41.297 -5.551 -1.425 1.00 0.00 O
|
| 734 |
+
ATOM 733 N TYR A 97 39.240 -5.418 -2.380 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA TYR A 97 38.576 -5.855 -1.156 1.00 0.00 C
|
| 736 |
+
ATOM 735 C TYR A 97 37.629 -7.015 -1.434 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB TYR A 97 37.807 -4.695 -0.517 1.00 0.00 C
|
| 738 |
+
ATOM 737 O TYR A 97 36.966 -7.049 -2.473 1.00 0.00 O
|
| 739 |
+
ATOM 738 CG TYR A 97 38.691 -3.563 -0.052 1.00 0.00 C
|
| 740 |
+
ATOM 739 CD1 TYR A 97 39.204 -3.542 1.243 1.00 0.00 C
|
| 741 |
+
ATOM 740 CD2 TYR A 97 39.015 -2.514 -0.905 1.00 0.00 C
|
| 742 |
+
ATOM 741 CE1 TYR A 97 40.017 -2.500 1.677 1.00 0.00 C
|
| 743 |
+
ATOM 742 CE2 TYR A 97 39.827 -1.467 -0.482 1.00 0.00 C
|
| 744 |
+
ATOM 743 OH TYR A 97 41.128 -0.435 1.232 1.00 0.00 O
|
| 745 |
+
ATOM 744 CZ TYR A 97 40.323 -1.470 0.808 1.00 0.00 C
|
| 746 |
+
ATOM 745 N LYS A 98 37.604 -7.931 -0.514 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA LYS A 98 36.563 -8.951 -0.453 1.00 0.00 C
|
| 748 |
+
ATOM 747 C LYS A 98 35.286 -8.397 0.173 1.00 0.00 C
|
| 749 |
+
ATOM 748 CB LYS A 98 37.047 -10.168 0.337 1.00 0.00 C
|
| 750 |
+
ATOM 749 O LYS A 98 35.335 -7.726 1.206 1.00 0.00 O
|
| 751 |
+
ATOM 750 CG LYS A 98 36.067 -11.330 0.348 1.00 0.00 C
|
| 752 |
+
ATOM 751 CD LYS A 98 36.615 -12.517 1.129 1.00 0.00 C
|
| 753 |
+
ATOM 752 CE LYS A 98 35.624 -13.674 1.161 1.00 0.00 C
|
| 754 |
+
ATOM 753 NZ LYS A 98 36.140 -14.823 1.964 1.00 0.00 N
|
| 755 |
+
ATOM 754 N THR A 99 34.174 -8.670 -0.467 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA THR A 99 32.853 -8.247 -0.019 1.00 0.00 C
|
| 757 |
+
ATOM 756 C THR A 99 32.118 -9.399 0.659 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB THR A 99 32.008 -7.716 -1.192 1.00 0.00 C
|
| 759 |
+
ATOM 758 O THR A 99 31.904 -10.450 0.051 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG2 THR A 99 30.623 -7.284 -0.722 1.00 0.00 C
|
| 761 |
+
ATOM 760 OG1 THR A 99 32.673 -6.592 -1.781 1.00 0.00 O
|
| 762 |
+
ATOM 761 N THR A 100 31.832 -9.216 1.917 1.00 0.00 N
|
| 763 |
+
ATOM 762 CA THR A 100 31.094 -10.232 2.659 1.00 0.00 C
|
| 764 |
+
ATOM 763 C THR A 100 29.845 -9.632 3.301 1.00 0.00 C
|
| 765 |
+
ATOM 764 CB THR A 100 31.972 -10.880 3.746 1.00 0.00 C
|
| 766 |
+
ATOM 765 O THR A 100 29.945 -8.775 4.181 1.00 0.00 O
|
| 767 |
+
ATOM 766 CG2 THR A 100 31.230 -12.010 4.452 1.00 0.00 C
|
| 768 |
+
ATOM 767 OG1 THR A 100 33.159 -11.406 3.141 1.00 0.00 O
|
| 769 |
+
ATOM 768 N GLN A 101 28.750 -10.078 2.909 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA GLN A 101 27.485 -9.657 3.502 1.00 0.00 C
|
| 771 |
+
ATOM 770 C GLN A 101 27.066 -10.596 4.630 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB GLN A 101 26.387 -9.593 2.437 1.00 0.00 C
|
| 773 |
+
ATOM 772 O GLN A 101 27.270 -11.809 4.543 1.00 0.00 O
|
| 774 |
+
ATOM 773 CG GLN A 101 26.626 -8.531 1.372 1.00 0.00 C
|
| 775 |
+
ATOM 774 CD GLN A 101 25.538 -8.506 0.315 1.00 0.00 C
|
| 776 |
+
ATOM 775 NE2 GLN A 101 25.535 -7.464 -0.509 1.00 0.00 N
|
| 777 |
+
ATOM 776 OE1 GLN A 101 24.707 -9.417 0.240 1.00 0.00 O
|
| 778 |
+
ATOM 777 N ALA A 102 26.460 -9.966 5.621 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA ALA A 102 26.002 -10.771 6.751 1.00 0.00 C
|
| 780 |
+
ATOM 779 C ALA A 102 24.982 -10.008 7.590 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB ALA A 102 27.186 -11.198 7.614 1.00 0.00 C
|
| 782 |
+
ATOM 781 O ALA A 102 24.860 -8.786 7.472 1.00 0.00 O
|
| 783 |
+
ATOM 782 N ASN A 103 24.227 -10.755 8.320 1.00 0.00 N
|
| 784 |
+
ATOM 783 CA ASN A 103 23.408 -10.219 9.402 1.00 0.00 C
|
| 785 |
+
ATOM 784 C ASN A 103 24.031 -10.497 10.767 1.00 0.00 C
|
| 786 |
+
ATOM 785 CB ASN A 103 21.991 -10.793 9.338 1.00 0.00 C
|
| 787 |
+
ATOM 786 O ASN A 103 24.112 -11.652 11.193 1.00 0.00 O
|
| 788 |
+
ATOM 787 CG ASN A 103 21.226 -10.322 8.117 1.00 0.00 C
|
| 789 |
+
ATOM 788 ND2 ASN A 103 20.479 -11.229 7.499 1.00 0.00 N
|
| 790 |
+
ATOM 789 OD1 ASN A 103 21.305 -9.152 7.733 1.00 0.00 O
|
| 791 |
+
ATOM 790 N LYS A 104 24.507 -9.503 11.375 1.00 0.00 N
|
| 792 |
+
ATOM 791 CA LYS A 104 25.208 -9.643 12.648 1.00 0.00 C
|
| 793 |
+
ATOM 792 C LYS A 104 24.782 -8.559 13.633 1.00 0.00 C
|
| 794 |
+
ATOM 793 CB LYS A 104 26.722 -9.591 12.436 1.00 0.00 C
|
| 795 |
+
ATOM 794 O LYS A 104 24.278 -7.509 13.228 1.00 0.00 O
|
| 796 |
+
ATOM 795 CG LYS A 104 27.276 -10.765 11.641 1.00 0.00 C
|
| 797 |
+
ATOM 796 CD LYS A 104 28.799 -10.750 11.610 1.00 0.00 C
|
| 798 |
+
ATOM 797 CE LYS A 104 29.357 -11.987 10.919 1.00 0.00 C
|
| 799 |
+
ATOM 798 NZ LYS A 104 30.850 -12.017 10.960 1.00 0.00 N
|
| 800 |
+
ATOM 799 N HIS A 105 24.978 -8.793 14.896 1.00 0.00 N
|
| 801 |
+
ATOM 800 CA HIS A 105 24.919 -7.710 15.870 1.00 0.00 C
|
| 802 |
+
ATOM 801 C HIS A 105 26.132 -6.792 15.749 1.00 0.00 C
|
| 803 |
+
ATOM 802 CB HIS A 105 24.826 -8.270 17.290 1.00 0.00 C
|
| 804 |
+
ATOM 803 O HIS A 105 27.240 -7.255 15.467 1.00 0.00 O
|
| 805 |
+
ATOM 804 CG HIS A 105 23.621 -9.126 17.520 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD2 HIS A 105 23.461 -10.469 17.467 1.00 0.00 C
|
| 807 |
+
ATOM 806 ND1 HIS A 105 22.388 -8.602 17.847 1.00 0.00 N
|
| 808 |
+
ATOM 807 CE1 HIS A 105 21.520 -9.590 17.985 1.00 0.00 C
|
| 809 |
+
ATOM 808 NE2 HIS A 105 22.145 -10.733 17.760 1.00 0.00 N
|
| 810 |
+
ATOM 809 N ILE A 106 25.915 -5.559 15.940 1.00 0.00 N
|
| 811 |
+
ATOM 810 CA ILE A 106 27.032 -4.624 15.872 1.00 0.00 C
|
| 812 |
+
ATOM 811 C ILE A 106 27.291 -4.028 17.254 1.00 0.00 C
|
| 813 |
+
ATOM 812 CB ILE A 106 26.770 -3.501 14.844 1.00 0.00 C
|
| 814 |
+
ATOM 813 O ILE A 106 26.383 -3.956 18.085 1.00 0.00 O
|
| 815 |
+
ATOM 814 CG1 ILE A 106 25.560 -2.660 15.270 1.00 0.00 C
|
| 816 |
+
ATOM 815 CG2 ILE A 106 26.564 -4.087 13.444 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD1 ILE A 106 25.420 -1.348 14.511 1.00 0.00 C
|
| 818 |
+
ATOM 817 N ILE A 107 28.492 -3.724 17.479 1.00 0.00 N
|
| 819 |
+
ATOM 818 CA ILE A 107 28.936 -2.995 18.663 1.00 0.00 C
|
| 820 |
+
ATOM 819 C ILE A 107 29.516 -1.645 18.248 1.00 0.00 C
|
| 821 |
+
ATOM 820 CB ILE A 107 29.979 -3.803 19.466 1.00 0.00 C
|
| 822 |
+
ATOM 821 O ILE A 107 30.428 -1.581 17.421 1.00 0.00 O
|
| 823 |
+
ATOM 822 CG1 ILE A 107 29.373 -5.127 19.947 1.00 0.00 C
|
| 824 |
+
ATOM 823 CG2 ILE A 107 30.505 -2.981 20.647 1.00 0.00 C
|
| 825 |
+
ATOM 824 CD1 ILE A 107 30.374 -6.056 20.623 1.00 0.00 C
|
| 826 |
+
ATOM 825 N VAL A 108 29.006 -0.532 18.791 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA VAL A 108 29.476 0.816 18.487 1.00 0.00 C
|
| 828 |
+
ATOM 827 C VAL A 108 29.820 1.547 19.782 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB VAL A 108 28.425 1.616 17.686 1.00 0.00 C
|
| 830 |
+
ATOM 829 O VAL A 108 29.238 1.270 20.833 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG1 VAL A 108 28.178 0.972 16.323 1.00 0.00 C
|
| 832 |
+
ATOM 831 CG2 VAL A 108 27.120 1.721 18.475 1.00 0.00 C
|
| 833 |
+
ATOM 832 N ALA A 109 30.778 2.448 19.690 1.00 0.00 N
|
| 834 |
+
ATOM 833 CA ALA A 109 31.081 3.376 20.777 1.00 0.00 C
|
| 835 |
+
ATOM 834 C ALA A 109 30.256 4.653 20.652 1.00 0.00 C
|
| 836 |
+
ATOM 835 CB ALA A 109 32.571 3.707 20.794 1.00 0.00 C
|
| 837 |
+
ATOM 836 O ALA A 109 30.143 5.223 19.565 1.00 0.00 O
|
| 838 |
+
ATOM 837 N CYS A 110 29.641 5.021 21.695 1.00 0.00 N
|
| 839 |
+
ATOM 838 CA CYS A 110 28.729 6.160 21.664 1.00 0.00 C
|
| 840 |
+
ATOM 839 C CYS A 110 29.232 7.285 22.561 1.00 0.00 C
|
| 841 |
+
ATOM 840 CB CYS A 110 27.327 5.734 22.101 1.00 0.00 C
|
| 842 |
+
ATOM 841 O CYS A 110 29.796 7.031 23.627 1.00 0.00 O
|
| 843 |
+
ATOM 842 SG CYS A 110 26.614 4.424 21.083 1.00 0.00 S
|
| 844 |
+
ATOM 843 N GLU A 111 29.122 8.459 22.076 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA GLU A 111 29.576 9.619 22.836 1.00 0.00 C
|
| 846 |
+
ATOM 845 C GLU A 111 28.754 10.859 22.494 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB GLU A 111 31.061 9.885 22.577 1.00 0.00 C
|
| 848 |
+
ATOM 847 O GLU A 111 28.022 10.871 21.503 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG GLU A 111 31.974 8.750 23.017 1.00 0.00 C
|
| 850 |
+
ATOM 849 CD GLU A 111 33.443 9.013 22.724 1.00 0.00 C
|
| 851 |
+
ATOM 850 OE1 GLU A 111 33.792 10.157 22.357 1.00 0.00 O
|
| 852 |
+
ATOM 851 OE2 GLU A 111 34.250 8.067 22.863 1.00 0.00 O
|
| 853 |
+
ATOM 852 N GLY A 112 28.937 11.888 23.298 1.00 0.00 N
|
| 854 |
+
ATOM 853 CA GLY A 112 28.413 13.209 22.986 1.00 0.00 C
|
| 855 |
+
ATOM 854 C GLY A 112 26.980 13.405 23.444 1.00 0.00 C
|
| 856 |
+
ATOM 855 O GLY A 112 26.378 12.497 24.022 1.00 0.00 O
|
| 857 |
+
ATOM 856 N ASN A 113 26.482 14.526 23.298 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA ASN A 113 25.101 14.976 23.431 1.00 0.00 C
|
| 859 |
+
ATOM 858 C ASN A 113 24.578 15.575 22.129 1.00 0.00 C
|
| 860 |
+
ATOM 859 CB ASN A 113 24.975 15.991 24.571 1.00 0.00 C
|
| 861 |
+
ATOM 860 O ASN A 113 24.915 16.709 21.782 1.00 0.00 O
|
| 862 |
+
ATOM 861 CG ASN A 113 23.533 16.302 24.918 1.00 0.00 C
|
| 863 |
+
ATOM 862 ND2 ASN A 113 23.335 17.177 25.899 1.00 0.00 N
|
| 864 |
+
ATOM 863 OD1 ASN A 113 22.604 15.760 24.313 1.00 0.00 O
|
| 865 |
+
ATOM 864 N PRO A 114 23.814 14.912 21.443 1.00 0.00 N
|
| 866 |
+
ATOM 865 CA PRO A 114 23.141 13.645 21.742 1.00 0.00 C
|
| 867 |
+
ATOM 866 C PRO A 114 24.101 12.458 21.765 1.00 0.00 C
|
| 868 |
+
ATOM 867 CB PRO A 114 22.127 13.508 20.604 1.00 0.00 C
|
| 869 |
+
ATOM 868 O PRO A 114 25.217 12.552 21.248 1.00 0.00 O
|
| 870 |
+
ATOM 869 CG PRO A 114 22.752 14.217 19.447 1.00 0.00 C
|
| 871 |
+
ATOM 870 CD PRO A 114 23.559 15.370 19.974 1.00 0.00 C
|
| 872 |
+
ATOM 871 N TYR A 115 23.701 11.489 22.445 1.00 0.00 N
|
| 873 |
+
ATOM 872 CA TYR A 115 24.445 10.245 22.605 1.00 0.00 C
|
| 874 |
+
ATOM 873 C TYR A 115 24.340 9.382 21.353 1.00 0.00 C
|
| 875 |
+
ATOM 874 CB TYR A 115 23.934 9.466 23.820 1.00 0.00 C
|
| 876 |
+
ATOM 875 O TYR A 115 23.307 8.754 21.108 1.00 0.00 O
|
| 877 |
+
ATOM 876 CG TYR A 115 24.894 8.409 24.311 1.00 0.00 C
|
| 878 |
+
ATOM 877 CD1 TYR A 115 26.178 8.748 24.730 1.00 0.00 C
|
| 879 |
+
ATOM 878 CD2 TYR A 115 24.520 7.070 24.355 1.00 0.00 C
|
| 880 |
+
ATOM 879 CE1 TYR A 115 27.068 7.777 25.181 1.00 0.00 C
|
| 881 |
+
ATOM 880 CE2 TYR A 115 25.400 6.092 24.804 1.00 0.00 C
|
| 882 |
+
ATOM 881 OH TYR A 115 27.546 5.490 25.661 1.00 0.00 O
|
| 883 |
+
ATOM 882 CZ TYR A 115 26.670 6.455 25.215 1.00 0.00 C
|
| 884 |
+
ATOM 883 N VAL A 116 25.403 9.459 20.406 1.00 0.00 N
|
| 885 |
+
ATOM 884 CA VAL A 116 25.350 8.883 19.067 1.00 0.00 C
|
| 886 |
+
ATOM 885 C VAL A 116 26.623 8.084 18.797 1.00 0.00 C
|
| 887 |
+
ATOM 886 CB VAL A 116 25.168 9.973 17.987 1.00 0.00 C
|
| 888 |
+
ATOM 887 O VAL A 116 27.644 8.289 19.457 1.00 0.00 O
|
| 889 |
+
ATOM 888 CG1 VAL A 116 23.784 10.612 18.093 1.00 0.00 C
|
| 890 |
+
ATOM 889 CG2 VAL A 116 26.260 11.034 18.110 1.00 0.00 C
|
| 891 |
+
ATOM 890 N PRO A 117 26.527 7.138 17.817 1.00 0.00 N
|
| 892 |
+
ATOM 891 CA PRO A 117 27.708 6.350 17.460 1.00 0.00 C
|
| 893 |
+
ATOM 892 C PRO A 117 28.841 7.207 16.898 1.00 0.00 C
|
| 894 |
+
ATOM 893 CB PRO A 117 27.179 5.382 16.399 1.00 0.00 C
|
| 895 |
+
ATOM 894 O PRO A 117 28.603 8.077 16.057 1.00 0.00 O
|
| 896 |
+
ATOM 895 CG PRO A 117 25.699 5.362 16.605 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD PRO A 117 25.263 6.723 17.065 1.00 0.00 C
|
| 898 |
+
ATOM 897 N VAL A 118 30.126 6.960 17.387 1.00 0.00 N
|
| 899 |
+
ATOM 898 CA VAL A 118 31.285 7.721 16.935 1.00 0.00 C
|
| 900 |
+
ATOM 899 C VAL A 118 32.385 6.765 16.478 1.00 0.00 C
|
| 901 |
+
ATOM 900 CB VAL A 118 31.818 8.656 18.044 1.00 0.00 C
|
| 902 |
+
ATOM 901 O VAL A 118 33.369 7.189 15.866 1.00 0.00 O
|
| 903 |
+
ATOM 902 CG1 VAL A 118 30.788 9.732 18.385 1.00 0.00 C
|
| 904 |
+
ATOM 903 CG2 VAL A 118 32.185 7.850 19.289 1.00 0.00 C
|
| 905 |
+
ATOM 904 N HIS A 119 32.205 5.474 16.737 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA HIS A 119 33.183 4.466 16.337 1.00 0.00 C
|
| 907 |
+
ATOM 906 C HIS A 119 32.532 3.095 16.194 1.00 0.00 C
|
| 908 |
+
ATOM 907 CB HIS A 119 34.329 4.402 17.347 1.00 0.00 C
|
| 909 |
+
ATOM 908 O HIS A 119 31.707 2.704 17.024 1.00 0.00 O
|
| 910 |
+
ATOM 909 CG HIS A 119 35.338 3.340 17.043 1.00 0.00 C
|
| 911 |
+
ATOM 910 CD2 HIS A 119 36.465 3.374 16.294 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND1 HIS A 119 35.238 2.057 17.533 1.00 0.00 N
|
| 913 |
+
ATOM 912 CE1 HIS A 119 36.265 1.344 17.098 1.00 0.00 C
|
| 914 |
+
ATOM 913 NE2 HIS A 119 37.024 2.122 16.344 1.00 0.00 N
|
| 915 |
+
ATOM 914 N PHE A 120 32.869 2.434 15.134 1.00 0.00 N
|
| 916 |
+
ATOM 915 CA PHE A 120 32.468 1.045 14.939 1.00 0.00 C
|
| 917 |
+
ATOM 916 C PHE A 120 33.445 0.098 15.626 1.00 0.00 C
|
| 918 |
+
ATOM 917 CB PHE A 120 32.379 0.714 13.445 1.00 0.00 C
|
| 919 |
+
ATOM 918 O PHE A 120 34.596 -0.029 15.203 1.00 0.00 O
|
| 920 |
+
ATOM 919 CG PHE A 120 31.628 -0.556 13.149 1.00 0.00 C
|
| 921 |
+
ATOM 920 CD1 PHE A 120 32.233 -1.794 13.322 1.00 0.00 C
|
| 922 |
+
ATOM 921 CD2 PHE A 120 30.316 -0.510 12.697 1.00 0.00 C
|
| 923 |
+
ATOM 922 CE1 PHE A 120 31.540 -2.971 13.047 1.00 0.00 C
|
| 924 |
+
ATOM 923 CE2 PHE A 120 29.617 -1.681 12.421 1.00 0.00 C
|
| 925 |
+
ATOM 924 CZ PHE A 120 30.231 -2.911 12.596 1.00 0.00 C
|
| 926 |
+
ATOM 925 N ASP A 121 32.968 -0.652 16.627 1.00 0.00 N
|
| 927 |
+
ATOM 926 CA ASP A 121 33.892 -1.434 17.443 1.00 0.00 C
|
| 928 |
+
ATOM 927 C ASP A 121 34.009 -2.864 16.921 1.00 0.00 C
|
| 929 |
+
ATOM 928 CB ASP A 121 33.443 -1.443 18.906 1.00 0.00 C
|
| 930 |
+
ATOM 929 O ASP A 121 35.110 -3.409 16.829 1.00 0.00 O
|
| 931 |
+
ATOM 930 CG ASP A 121 34.520 -1.940 19.853 1.00 0.00 C
|
| 932 |
+
ATOM 931 OD1 ASP A 121 35.585 -1.296 19.958 1.00 0.00 O
|
| 933 |
+
ATOM 932 OD2 ASP A 121 34.301 -2.987 20.500 1.00 0.00 O
|
| 934 |
+
ATOM 933 N ALA A 122 32.848 -3.427 16.604 1.00 0.00 N
|
| 935 |
+
ATOM 934 CA ALA A 122 32.888 -4.803 16.116 1.00 0.00 C
|
| 936 |
+
ATOM 935 C ALA A 122 31.533 -5.226 15.555 1.00 0.00 C
|
| 937 |
+
ATOM 936 CB ALA A 122 33.318 -5.751 17.233 1.00 0.00 C
|
| 938 |
+
ATOM 937 O ALA A 122 30.533 -4.529 15.740 1.00 0.00 O
|
| 939 |
+
ATOM 938 N SER A 123 31.536 -6.253 14.800 1.00 0.00 N
|
| 940 |
+
ATOM 939 CA SER A 123 30.342 -7.020 14.460 1.00 0.00 C
|
| 941 |
+
ATOM 940 C SER A 123 30.430 -8.445 14.995 1.00 0.00 C
|
| 942 |
+
ATOM 941 CB SER A 123 30.136 -7.048 12.944 1.00 0.00 C
|
| 943 |
+
ATOM 942 O SER A 123 31.496 -9.062 14.962 1.00 0.00 O
|
| 944 |
+
ATOM 943 OG SER A 123 31.210 -7.715 12.303 1.00 0.00 O
|
| 945 |
+
ATOM 944 N VAL A 124 29.290 -8.906 15.590 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA VAL A 124 29.310 -10.219 16.226 1.00 0.00 C
|
| 947 |
+
ATOM 946 C VAL A 124 28.065 -11.007 15.824 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB VAL A 124 29.394 -10.104 17.764 1.00 0.00 C
|
| 949 |
+
ATOM 948 O VAL A 124 27.030 -10.421 15.498 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG1 VAL A 124 30.715 -9.464 18.186 1.00 0.00 C
|
| 951 |
+
ATOM 950 CG2 VAL A 124 28.211 -9.302 18.304 1.00 0.00 C
|
| 952 |
+
ATOM 951 OXT VAL A 124 28.721 -12.008 16.020 1.00 0.00 O
|
| 953 |
+
TER 952 VAL A 124
|
| 954 |
+
CONECT 194 642
|
| 955 |
+
CONECT 310 727
|
| 956 |
+
CONECT 446 842
|
| 957 |
+
CONECT 496 547
|
| 958 |
+
CONECT 547 496
|
| 959 |
+
CONECT 642 194
|
| 960 |
+
CONECT 727 310
|
| 961 |
+
CONECT 842 446
|
| 962 |
+
END
|
1o0o/1o0o_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oau/1oau_ligand.mol2
ADDED
|
@@ -0,0 +1,70 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1oau_ligand
|
| 7 |
+
27 27 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 36.2750 53.5920 76.6750 N.pl3 1 SER -0.2952
|
| 14 |
+
2 CA 36.4050 52.5790 75.6240 C.3 1 SER 0.1139
|
| 15 |
+
3 C 35.8450 53.2040 74.3130 C.2 1 SER 0.0623
|
| 16 |
+
4 O 35.1510 54.2280 74.3400 O.co2 1 SER -0.5665
|
| 17 |
+
5 CB 35.5690 51.3450 75.9790 C.3 1 SER 0.0788
|
| 18 |
+
6 OG 36.2090 50.0880 76.0970 O.3 1 SER -0.3910
|
| 19 |
+
7 OXT 36.2180 53.3960 73.0660 O.co2 1 SER -0.5665
|
| 20 |
+
8 C1 37.3080 53.5380 77.7330 C.ar 1 DNF 0.0921
|
| 21 |
+
9 C2 37.2630 54.4970 78.7670 C.ar 1 DNF 0.2257
|
| 22 |
+
10 N2 36.2710 55.5460 78.7740 N.2 1 DNF 0.3082
|
| 23 |
+
11 O21 35.4190 55.6980 77.9220 O.2 1 DNF 0.1714
|
| 24 |
+
12 O22 36.2910 56.3300 79.7090 O.2 1 DNF 0.1714
|
| 25 |
+
13 C3 38.1430 54.4930 79.8200 C.ar 1 DNF 0.0140
|
| 26 |
+
14 C4 39.0820 53.5040 79.8180 C.ar 1 DNF 0.1943
|
| 27 |
+
15 N4 40.0540 53.4610 80.9330 N.2 1 DNF 0.3062
|
| 28 |
+
16 O41 39.9390 54.3220 81.7520 O.2 1 DNF 0.1724
|
| 29 |
+
17 O42 40.8610 52.5570 80.8960 O.2 1 DNF 0.1724
|
| 30 |
+
18 C5 39.2270 52.4810 78.8480 C.ar 1 DNF -0.0246
|
| 31 |
+
19 C6 38.3230 52.5440 77.8250 C.ar 1 DNF -0.0263
|
| 32 |
+
20 H1 35.5188 54.2914 76.6770 H 1 SER 0.1837
|
| 33 |
+
21 H2 37.4598 52.2944 75.4963 H 1 SER 0.0749
|
| 34 |
+
22 H3 34.8003 51.2422 75.1989 H 1 SER 0.0599
|
| 35 |
+
23 H4 35.0856 51.5514 76.9453 H 1 SER 0.0599
|
| 36 |
+
24 H5 35.5652 49.4258 76.3194 H 1 SER 0.2096
|
| 37 |
+
25 H6 38.0945 55.2345 80.6092 H 1 SER 0.0738
|
| 38 |
+
26 H7 39.9901 51.7138 78.9120 H 1 SER 0.0702
|
| 39 |
+
27 H8 38.3820 51.7971 77.0416 H 1 SER 0.0551
|
| 40 |
+
@<TRIPOS>BOND
|
| 41 |
+
1 2 1 1
|
| 42 |
+
2 2 5 1
|
| 43 |
+
3 2 3 1
|
| 44 |
+
4 3 4 ar
|
| 45 |
+
5 3 7 ar
|
| 46 |
+
6 5 6 1
|
| 47 |
+
7 1 8 1
|
| 48 |
+
8 8 9 ar
|
| 49 |
+
9 8 19 ar
|
| 50 |
+
10 9 10 1
|
| 51 |
+
11 9 13 ar
|
| 52 |
+
12 10 11 2
|
| 53 |
+
13 10 12 2
|
| 54 |
+
14 13 14 ar
|
| 55 |
+
15 14 15 1
|
| 56 |
+
16 14 18 ar
|
| 57 |
+
17 15 16 2
|
| 58 |
+
18 15 17 2
|
| 59 |
+
19 18 19 ar
|
| 60 |
+
20 1 20 1
|
| 61 |
+
21 2 21 1
|
| 62 |
+
22 5 22 1
|
| 63 |
+
23 5 23 1
|
| 64 |
+
24 6 24 1
|
| 65 |
+
25 13 25 1
|
| 66 |
+
26 18 26 1
|
| 67 |
+
27 19 27 1
|
| 68 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 69 |
+
1 SER 1
|
| 70 |
+
|
1oau/1oau_ligand.sdf
ADDED
|
@@ -0,0 +1,62 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1oau_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
28 28 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
36.2750 53.5920 76.6750 N 0 0 0 0 0
|
| 6 |
+
36.4050 52.5790 75.6240 C 0 0 0 0 0
|
| 7 |
+
35.8450 53.2040 74.3130 C 0 0 0 0 0
|
| 8 |
+
35.1510 54.2280 74.3400 O 0 0 0 0 0
|
| 9 |
+
35.5690 51.3450 75.9790 C 0 0 0 0 0
|
| 10 |
+
36.2090 50.0880 76.0970 O 0 0 0 0 0
|
| 11 |
+
36.2180 53.3960 73.0660 O 0 0 0 0 0
|
| 12 |
+
37.3080 53.5380 77.7330 C 0 0 0 0 0
|
| 13 |
+
37.2630 54.4970 78.7670 C 0 0 0 0 0
|
| 14 |
+
36.2710 55.5460 78.7740 N 0 0 0 0 0
|
| 15 |
+
35.4190 55.6980 77.9220 O 0 0 0 0 0
|
| 16 |
+
36.2910 56.3300 79.7090 O 0 0 0 0 0
|
| 17 |
+
38.1430 54.4930 79.8200 C 0 0 0 0 0
|
| 18 |
+
39.0820 53.5040 79.8180 C 0 0 0 0 0
|
| 19 |
+
40.0540 53.4610 80.9330 N 0 0 0 0 0
|
| 20 |
+
39.9390 54.3220 81.7520 O 0 0 0 0 0
|
| 21 |
+
40.8610 52.5570 80.8960 O 0 0 0 0 0
|
| 22 |
+
39.2270 52.4810 78.8480 C 0 0 0 0 0
|
| 23 |
+
38.3230 52.5440 77.8250 C 0 0 0 0 0
|
| 24 |
+
35.5262 54.2846 76.6770 H 0 0 0 0 0
|
| 25 |
+
37.4466 52.2779 75.5123 H 0 0 0 0 0
|
| 26 |
+
34.8759 51.2282 75.1459 H 0 0 0 0 0
|
| 27 |
+
35.1745 51.5519 76.9738 H 0 0 0 0 0
|
| 28 |
+
35.5584 49.4188 76.3217 H 0 0 0 0 0
|
| 29 |
+
36.8020 52.6840 72.7946 H 0 0 0 0 0
|
| 30 |
+
38.0942 55.2386 80.6136 H 0 0 0 0 0
|
| 31 |
+
39.9943 51.7095 78.9124 H 0 0 0 0 0
|
| 32 |
+
38.3823 51.7929 77.0373 H 0 0 0 0 0
|
| 33 |
+
2 1 1 0 0 0
|
| 34 |
+
2 5 1 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
3 4 2 0 0 0
|
| 37 |
+
3 7 1 0 0 0
|
| 38 |
+
5 6 1 0 0 0
|
| 39 |
+
1 8 1 0 0 0
|
| 40 |
+
8 9 4 0 0 0
|
| 41 |
+
8 19 4 0 0 0
|
| 42 |
+
9 10 1 0 0 0
|
| 43 |
+
9 13 4 0 0 0
|
| 44 |
+
10 11 2 0 0 0
|
| 45 |
+
10 12 2 0 0 0
|
| 46 |
+
13 14 4 0 0 0
|
| 47 |
+
14 15 1 0 0 0
|
| 48 |
+
14 18 4 0 0 0
|
| 49 |
+
15 16 2 0 0 0
|
| 50 |
+
15 17 2 0 0 0
|
| 51 |
+
18 19 4 0 0 0
|
| 52 |
+
1 20 1 0 0 0
|
| 53 |
+
2 21 1 0 0 0
|
| 54 |
+
5 22 1 0 0 0
|
| 55 |
+
5 23 1 0 0 0
|
| 56 |
+
6 24 1 0 0 0
|
| 57 |
+
7 25 1 0 0 0
|
| 58 |
+
13 26 1 0 0 0
|
| 59 |
+
18 27 1 0 0 0
|
| 60 |
+
19 28 1 0 0 0
|
| 61 |
+
M END
|
| 62 |
+
$$$$
|
1oau/1oau_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oau/1oau_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1q4w/1q4w_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1q4w_ligand
|
| 7 |
+
21 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C6 18.6410 17.3940 19.0900 C.ar 1 DQU 0.0312
|
| 14 |
+
2 N4 19.6860 17.6400 18.0540 N.pl3 1 DQU -0.3412
|
| 15 |
+
3 C1 17.3550 16.9100 18.7030 C.ar 1 DQU -0.0487
|
| 16 |
+
4 C2 16.3530 16.6710 19.6710 C.ar 1 DQU -0.0660
|
| 17 |
+
5 C3 16.6130 16.9090 21.0600 C.ar 1 DQU -0.0076
|
| 18 |
+
6 N3 15.6060 16.6680 21.9970 N.2 1 DQU -0.3133
|
| 19 |
+
7 C8 15.8180 16.8800 23.2760 C.2 1 DQU 0.2280
|
| 20 |
+
8 N2 14.8440 16.6520 24.2460 N.pl3 1 DQU -0.2818
|
| 21 |
+
9 N1 17.0830 17.3690 23.7750 N.am 1 DQU -0.1802
|
| 22 |
+
10 C7 18.1780 17.6440 22.8740 C.2 1 DQU 0.2303
|
| 23 |
+
11 O1 19.2450 18.0620 23.3400 O.2 1 DQU -0.3873
|
| 24 |
+
12 C4 17.9170 17.4020 21.4480 C.ar 1 DQU 0.0454
|
| 25 |
+
13 C5 18.9190 17.6360 20.4540 C.ar 1 DQU -0.0345
|
| 26 |
+
14 H1 19.4786 17.4621 17.0609 H 1 DQU 0.1692
|
| 27 |
+
15 H2 20.6149 17.9877 18.3319 H 1 DQU 0.1692
|
| 28 |
+
16 H3 17.1447 16.7238 17.6560 H 1 DQU 0.0536
|
| 29 |
+
17 H4 15.3810 16.3051 19.3604 H 1 DQU 0.0515
|
| 30 |
+
18 H5 13.9149 16.3029 23.9708 H 1 DQU 0.1894
|
| 31 |
+
19 H6 15.0531 16.8326 25.2382 H 1 DQU 0.1894
|
| 32 |
+
20 H7 17.2018 17.5189 24.7565 H 1 DQU 0.2503
|
| 33 |
+
21 H8 19.8963 18.0008 20.7488 H 1 DQU 0.0532
|
| 34 |
+
@<TRIPOS>BOND
|
| 35 |
+
1 1 2 1
|
| 36 |
+
2 1 3 ar
|
| 37 |
+
3 1 13 ar
|
| 38 |
+
4 3 4 ar
|
| 39 |
+
5 4 5 ar
|
| 40 |
+
6 5 6 1
|
| 41 |
+
7 5 12 ar
|
| 42 |
+
8 6 7 2
|
| 43 |
+
9 7 8 1
|
| 44 |
+
10 7 9 am
|
| 45 |
+
11 9 10 am
|
| 46 |
+
12 10 11 2
|
| 47 |
+
13 10 12 1
|
| 48 |
+
14 12 13 ar
|
| 49 |
+
15 2 14 1
|
| 50 |
+
16 2 15 1
|
| 51 |
+
17 3 16 1
|
| 52 |
+
18 4 17 1
|
| 53 |
+
19 8 18 1
|
| 54 |
+
20 8 19 1
|
| 55 |
+
21 9 20 1
|
| 56 |
+
22 13 21 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 DQU 1
|
| 59 |
+
|
1q4w/1q4w_ligand.sdf
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1q4w_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.6410 17.3940 19.0900 C 0 0 0 0 0
|
| 6 |
+
19.6860 17.6400 18.0540 N 0 0 0 0 0
|
| 7 |
+
17.3550 16.9100 18.7030 C 0 0 0 0 0
|
| 8 |
+
16.3530 16.6710 19.6710 C 0 0 0 0 0
|
| 9 |
+
16.6130 16.9090 21.0600 C 0 0 0 0 0
|
| 10 |
+
15.6060 16.6680 21.9970 N 0 0 0 0 0
|
| 11 |
+
15.8180 16.8800 23.2760 C 0 0 0 0 0
|
| 12 |
+
14.8440 16.6520 24.2460 N 0 0 0 0 0
|
| 13 |
+
17.0830 17.3690 23.7750 N 0 0 0 0 0
|
| 14 |
+
18.1780 17.6440 22.8740 C 0 0 0 0 0
|
| 15 |
+
19.2450 18.0620 23.3400 O 0 0 0 0 0
|
| 16 |
+
17.9170 17.4020 21.4480 C 0 0 0 0 0
|
| 17 |
+
18.9190 17.6360 20.4540 C 0 0 0 0 0
|
| 18 |
+
19.4811 17.4624 17.0707 H 0 0 0 0 0
|
| 19 |
+
20.6053 17.9858 18.3290 H 0 0 0 0 0
|
| 20 |
+
17.1435 16.7228 17.6502 H 0 0 0 0 0
|
| 21 |
+
15.3757 16.3031 19.3587 H 0 0 0 0 0
|
| 22 |
+
13.9237 16.3070 23.9734 H 0 0 0 0 0
|
| 23 |
+
15.0514 16.8301 25.2287 H 0 0 0 0 0
|
| 24 |
+
17.2042 17.5219 24.7762 H 0 0 0 0 0
|
| 25 |
+
19.9017 18.0028 20.7504 H 0 0 0 0 0
|
| 26 |
+
1 2 1 0 0 0
|
| 27 |
+
1 3 4 0 0 0
|
| 28 |
+
1 13 4 0 0 0
|
| 29 |
+
3 4 4 0 0 0
|
| 30 |
+
4 5 4 0 0 0
|
| 31 |
+
5 6 1 0 0 0
|
| 32 |
+
5 12 4 0 0 0
|
| 33 |
+
6 7 2 0 0 0
|
| 34 |
+
7 8 1 0 0 0
|
| 35 |
+
7 9 1 0 0 0
|
| 36 |
+
9 10 1 0 0 0
|
| 37 |
+
10 11 2 0 0 0
|
| 38 |
+
10 12 1 0 0 0
|
| 39 |
+
12 13 4 0 0 0
|
| 40 |
+
2 14 1 0 0 0
|
| 41 |
+
2 15 1 0 0 0
|
| 42 |
+
3 16 1 0 0 0
|
| 43 |
+
4 17 1 0 0 0
|
| 44 |
+
8 18 1 0 0 0
|
| 45 |
+
8 19 1 0 0 0
|
| 46 |
+
9 20 1 0 0 0
|
| 47 |
+
13 21 1 0 0 0
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
1q4w/1q4w_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1q4w/1q4w_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1r1h/1r1h_ligand.mol2
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1r1h_ligand
|
| 7 |
+
55 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C3 27.8590 41.3560 29.9450 C.3 1 BIR -0.0049
|
| 14 |
+
2 C2 27.7080 42.3620 31.0920 C.3 1 BIR 0.0344
|
| 15 |
+
3 N1 26.4000 42.9990 31.0150 N.4 1 BIR 0.2334
|
| 16 |
+
4 P4 29.0160 43.5020 31.0260 P.3 1 BIR 0.0378
|
| 17 |
+
5 O6 30.2300 42.6500 31.2230 O.co2 1 BIR -0.6154
|
| 18 |
+
6 O5 28.9360 44.3150 29.7670 O.co2 1 BIR -0.6154
|
| 19 |
+
7 C7 28.8610 44.5560 32.3940 C.3 1 BIR 0.0401
|
| 20 |
+
8 C8 30.1480 44.7420 33.2110 C.3 1 BIR 0.0744
|
| 21 |
+
9 C10 30.3750 43.5780 34.1410 C.2 1 BIR 0.1843
|
| 22 |
+
10 O23 31.5010 43.1770 34.3910 O.2 1 BIR -0.3964
|
| 23 |
+
11 N24 29.3100 42.9860 34.6650 N.am 1 BIR -0.2712
|
| 24 |
+
12 C25 29.5280 41.9220 35.6310 C.3 1 BIR 0.0915
|
| 25 |
+
13 C26 29.4470 42.4720 37.0530 C.3 1 BIR -0.0300
|
| 26 |
+
14 C27 28.5250 40.8350 35.4610 C.2 1 BIR 0.0598
|
| 27 |
+
15 O28 27.6000 40.9770 34.6580 O.co2 1 BIR -0.5666
|
| 28 |
+
16 O29 28.6470 39.8160 36.1230 O.co2 1 BIR -0.5666
|
| 29 |
+
17 C9 30.0520 46.0510 34.0090 C.3 1 BIR 0.0026
|
| 30 |
+
18 C11 31.3280 46.3400 34.7470 C.ar 1 BIR -0.0395
|
| 31 |
+
19 C12 31.3180 46.4890 36.1320 C.ar 1 BIR -0.0588
|
| 32 |
+
20 C13 32.5010 46.7400 36.8190 C.ar 1 BIR -0.0600
|
| 33 |
+
21 C14 33.7170 46.8410 36.1310 C.ar 1 BIR -0.0242
|
| 34 |
+
22 C15 33.7170 46.6950 34.7390 C.ar 1 BIR -0.0600
|
| 35 |
+
23 C16 32.5330 46.4480 34.0540 C.ar 1 BIR -0.0588
|
| 36 |
+
24 C17 34.9700 47.0860 36.8550 C.ar 1 BIR -0.0221
|
| 37 |
+
25 C18 36.1210 46.3480 36.5520 C.ar 1 BIR -0.0557
|
| 38 |
+
26 C19 37.3100 46.5740 37.2400 C.ar 1 BIR -0.0622
|
| 39 |
+
27 C20 37.3650 47.5440 38.2380 C.ar 1 BIR -0.0627
|
| 40 |
+
28 C21 36.2260 48.2850 38.5470 C.ar 1 BIR -0.0622
|
| 41 |
+
29 C22 35.0370 48.0560 37.8620 C.ar 1 BIR -0.0557
|
| 42 |
+
30 H1 27.0325 40.6310 29.9820 H 1 BIR 0.0301
|
| 43 |
+
31 H2 28.8171 40.8252 30.0465 H 1 BIR 0.0301
|
| 44 |
+
32 H3 27.8356 41.8899 28.9835 H 1 BIR 0.0301
|
| 45 |
+
33 H4 27.7701 41.8224 32.0485 H 1 BIR 0.1062
|
| 46 |
+
34 H5 25.6802 42.2946 31.0575 H 1 BIR 0.2012
|
| 47 |
+
35 H6 26.3235 43.5055 30.1469 H 1 BIR 0.2012
|
| 48 |
+
36 H7 26.2912 43.6375 31.7873 H 1 BIR 0.2012
|
| 49 |
+
37 H8 28.0896 44.1418 33.0598 H 1 BIR 0.0496
|
| 50 |
+
38 H9 28.5402 45.5435 32.0309 H 1 BIR 0.0496
|
| 51 |
+
39 H10 31.0003 44.8077 32.5187 H 1 BIR 0.0577
|
| 52 |
+
40 H11 28.3854 43.2632 34.4035 H 1 BIR 0.1875
|
| 53 |
+
41 H12 30.5323 41.5034 35.4692 H 1 BIR 0.0723
|
| 54 |
+
42 H13 29.6138 41.6561 37.7717 H 1 BIR 0.0270
|
| 55 |
+
43 H14 28.4522 42.9105 37.2205 H 1 BIR 0.0270
|
| 56 |
+
44 H15 30.2167 43.2456 37.1914 H 1 BIR 0.0270
|
| 57 |
+
45 H16 29.2300 45.9676 34.7352 H 1 BIR 0.0457
|
| 58 |
+
46 H17 29.8453 46.8787 33.3147 H 1 BIR 0.0457
|
| 59 |
+
47 H18 30.3842 46.4090 36.6767 H 1 BIR 0.0560
|
| 60 |
+
48 H19 32.4818 46.8585 37.8963 H 1 BIR 0.0609
|
| 61 |
+
49 H20 34.6485 46.7752 34.1903 H 1 BIR 0.0609
|
| 62 |
+
50 H21 32.5466 46.3388 32.9756 H 1 BIR 0.0560
|
| 63 |
+
51 H22 36.0858 45.5936 35.7744 H 1 BIR 0.0615
|
| 64 |
+
52 H23 38.1938 45.9945 36.9988 H 1 BIR 0.0615
|
| 65 |
+
53 H24 38.2910 47.7220 38.7727 H 1 BIR 0.0610
|
| 66 |
+
54 H25 36.2665 49.0413 39.3226 H 1 BIR 0.0615
|
| 67 |
+
55 H26 34.1543 48.6341 38.1104 H 1 BIR 0.0615
|
| 68 |
+
@<TRIPOS>BOND
|
| 69 |
+
1 1 2 1
|
| 70 |
+
2 2 3 1
|
| 71 |
+
3 2 4 1
|
| 72 |
+
4 4 5 ar
|
| 73 |
+
5 4 6 ar
|
| 74 |
+
6 4 7 1
|
| 75 |
+
7 7 8 1
|
| 76 |
+
8 8 9 1
|
| 77 |
+
9 8 17 1
|
| 78 |
+
10 9 10 2
|
| 79 |
+
11 9 11 am
|
| 80 |
+
12 11 12 1
|
| 81 |
+
13 12 13 1
|
| 82 |
+
14 12 14 1
|
| 83 |
+
15 14 15 ar
|
| 84 |
+
16 14 16 ar
|
| 85 |
+
17 17 18 1
|
| 86 |
+
18 18 19 ar
|
| 87 |
+
19 18 23 ar
|
| 88 |
+
20 19 20 ar
|
| 89 |
+
21 20 21 ar
|
| 90 |
+
22 21 22 ar
|
| 91 |
+
23 21 24 1
|
| 92 |
+
24 22 23 ar
|
| 93 |
+
25 24 25 ar
|
| 94 |
+
26 24 29 ar
|
| 95 |
+
27 25 26 ar
|
| 96 |
+
28 26 27 ar
|
| 97 |
+
29 27 28 ar
|
| 98 |
+
30 28 29 ar
|
| 99 |
+
31 1 30 1
|
| 100 |
+
32 1 31 1
|
| 101 |
+
33 1 32 1
|
| 102 |
+
34 2 33 1
|
| 103 |
+
35 3 34 1
|
| 104 |
+
36 3 35 1
|
| 105 |
+
37 3 36 1
|
| 106 |
+
38 7 37 1
|
| 107 |
+
39 7 38 1
|
| 108 |
+
40 8 39 1
|
| 109 |
+
41 11 40 1
|
| 110 |
+
42 12 41 1
|
| 111 |
+
43 13 42 1
|
| 112 |
+
44 13 43 1
|
| 113 |
+
45 13 44 1
|
| 114 |
+
46 17 45 1
|
| 115 |
+
47 17 46 1
|
| 116 |
+
48 19 47 1
|
| 117 |
+
49 20 48 1
|
| 118 |
+
50 22 49 1
|
| 119 |
+
51 23 50 1
|
| 120 |
+
52 25 51 1
|
| 121 |
+
53 26 52 1
|
| 122 |
+
54 27 53 1
|
| 123 |
+
55 28 54 1
|
| 124 |
+
56 29 55 1
|
| 125 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 126 |
+
1 BIR 1
|
| 127 |
+
|
1r1h/1r1h_ligand.sdf
ADDED
|
@@ -0,0 +1,121 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1r1h_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
27.8590 41.3560 29.9450 C 0 0 0 0 0
|
| 6 |
+
27.7080 42.3620 31.0920 C 0 0 0 0 0
|
| 7 |
+
26.4000 42.9990 31.0150 N 0 3 0 0 0
|
| 8 |
+
29.0160 43.5020 31.0260 P 0 0 0 0 0
|
| 9 |
+
30.2300 42.6500 31.2230 O 0 0 0 0 0
|
| 10 |
+
28.9360 44.3150 29.7670 O 0 0 0 0 0
|
| 11 |
+
28.8610 44.5560 32.3940 C 0 0 0 0 0
|
| 12 |
+
30.1480 44.7420 33.2110 C 0 0 0 0 0
|
| 13 |
+
30.3750 43.5780 34.1410 C 0 0 0 0 0
|
| 14 |
+
31.5010 43.1770 34.3910 O 0 0 0 0 0
|
| 15 |
+
29.3100 42.9860 34.6650 N 0 0 0 0 0
|
| 16 |
+
29.5280 41.9220 35.6310 C 0 0 0 0 0
|
| 17 |
+
29.4470 42.4720 37.0530 C 0 0 0 0 0
|
| 18 |
+
28.5250 40.8350 35.4610 C 0 0 0 0 0
|
| 19 |
+
27.6000 40.9770 34.6580 O 0 0 0 0 0
|
| 20 |
+
28.6470 39.8160 36.1230 O 0 0 0 0 0
|
| 21 |
+
30.0520 46.0510 34.0090 C 0 0 0 0 0
|
| 22 |
+
31.3280 46.3400 34.7470 C 0 0 0 0 0
|
| 23 |
+
31.3180 46.4890 36.1320 C 0 0 0 0 0
|
| 24 |
+
32.5010 46.7400 36.8190 C 0 0 0 0 0
|
| 25 |
+
33.7170 46.8410 36.1310 C 0 0 0 0 0
|
| 26 |
+
33.7170 46.6950 34.7390 C 0 0 0 0 0
|
| 27 |
+
32.5330 46.4480 34.0540 C 0 0 0 0 0
|
| 28 |
+
34.9700 47.0860 36.8550 C 0 0 0 0 0
|
| 29 |
+
36.1210 46.3480 36.5520 C 0 0 0 0 0
|
| 30 |
+
37.3100 46.5740 37.2400 C 0 0 0 0 0
|
| 31 |
+
37.3650 47.5440 38.2380 C 0 0 0 0 0
|
| 32 |
+
36.2260 48.2850 38.5470 C 0 0 0 0 0
|
| 33 |
+
35.0370 48.0560 37.8620 C 0 0 0 0 0
|
| 34 |
+
27.8357 41.8862 28.9929 H 0 0 0 0 0
|
| 35 |
+
28.8087 40.8308 30.0467 H 0 0 0 0 0
|
| 36 |
+
27.0396 40.6382 29.9827 H 0 0 0 0 0
|
| 37 |
+
27.7609 41.8585 32.0573 H 0 0 0 0 0
|
| 38 |
+
25.6725 42.2853 31.0581 H 0 0 0 0 0
|
| 39 |
+
26.2911 43.6449 31.7969 H 0 0 0 0 0
|
| 40 |
+
26.3238 43.5112 30.1362 H 0 0 0 0 0
|
| 41 |
+
28.1156 44.8136 29.7610 H 0 0 0 0 0
|
| 42 |
+
28.1253 44.1050 33.0599 H 0 0 0 0 0
|
| 43 |
+
28.5858 45.5376 32.0082 H 0 0 0 0 0
|
| 44 |
+
30.9958 44.7887 32.5275 H 0 0 0 0 0
|
| 45 |
+
28.3670 43.2687 34.3983 H 0 0 0 0 0
|
| 46 |
+
30.5227 41.5112 35.4579 H 0 0 0 0 0
|
| 47 |
+
30.2101 43.2384 37.1888 H 0 0 0 0 0
|
| 48 |
+
28.4609 42.9062 37.2176 H 0 0 0 0 0
|
| 49 |
+
29.6124 41.6627 37.7642 H 0 0 0 0 0
|
| 50 |
+
27.6725 41.8366 34.2368 H 0 0 0 0 0
|
| 51 |
+
29.2464 45.9536 34.7368 H 0 0 0 0 0
|
| 52 |
+
29.8635 46.8675 33.3120 H 0 0 0 0 0
|
| 53 |
+
30.3790 46.4085 36.6797 H 0 0 0 0 0
|
| 54 |
+
32.4817 46.8592 37.9023 H 0 0 0 0 0
|
| 55 |
+
34.6536 46.7757 34.1873 H 0 0 0 0 0
|
| 56 |
+
32.5467 46.3382 32.9696 H 0 0 0 0 0
|
| 57 |
+
36.0856 45.5894 35.7701 H 0 0 0 0 0
|
| 58 |
+
38.1987 45.9913 36.9974 H 0 0 0 0 0
|
| 59 |
+
38.2961 47.7230 38.7757 H 0 0 0 0 0
|
| 60 |
+
36.2667 49.0454 39.3269 H 0 0 0 0 0
|
| 61 |
+
34.1494 48.6373 38.1117 H 0 0 0 0 0
|
| 62 |
+
1 2 1 0 0 0
|
| 63 |
+
2 3 1 0 0 0
|
| 64 |
+
2 4 1 0 0 0
|
| 65 |
+
4 5 2 0 0 0
|
| 66 |
+
4 6 1 0 0 0
|
| 67 |
+
4 7 1 0 0 0
|
| 68 |
+
7 8 1 0 0 0
|
| 69 |
+
8 9 1 0 0 0
|
| 70 |
+
8 17 1 0 0 0
|
| 71 |
+
9 10 2 0 0 0
|
| 72 |
+
9 11 1 0 0 0
|
| 73 |
+
11 12 1 0 0 0
|
| 74 |
+
12 13 1 0 0 0
|
| 75 |
+
12 14 1 0 0 0
|
| 76 |
+
14 15 1 0 0 0
|
| 77 |
+
14 16 2 0 0 0
|
| 78 |
+
17 18 1 0 0 0
|
| 79 |
+
18 19 4 0 0 0
|
| 80 |
+
18 23 4 0 0 0
|
| 81 |
+
19 20 4 0 0 0
|
| 82 |
+
20 21 4 0 0 0
|
| 83 |
+
21 22 4 0 0 0
|
| 84 |
+
21 24 1 0 0 0
|
| 85 |
+
22 23 4 0 0 0
|
| 86 |
+
24 25 4 0 0 0
|
| 87 |
+
24 29 4 0 0 0
|
| 88 |
+
25 26 4 0 0 0
|
| 89 |
+
26 27 4 0 0 0
|
| 90 |
+
27 28 4 0 0 0
|
| 91 |
+
28 29 4 0 0 0
|
| 92 |
+
1 30 1 0 0 0
|
| 93 |
+
1 31 1 0 0 0
|
| 94 |
+
1 32 1 0 0 0
|
| 95 |
+
2 33 1 0 0 0
|
| 96 |
+
3 34 1 0 0 0
|
| 97 |
+
3 35 1 0 0 0
|
| 98 |
+
3 36 1 0 0 0
|
| 99 |
+
6 37 1 0 0 0
|
| 100 |
+
7 38 1 0 0 0
|
| 101 |
+
7 39 1 0 0 0
|
| 102 |
+
8 40 1 0 0 0
|
| 103 |
+
11 41 1 0 0 0
|
| 104 |
+
12 42 1 0 0 0
|
| 105 |
+
13 43 1 0 0 0
|
| 106 |
+
13 44 1 0 0 0
|
| 107 |
+
13 45 1 0 0 0
|
| 108 |
+
15 46 1 0 0 0
|
| 109 |
+
17 47 1 0 0 0
|
| 110 |
+
17 48 1 0 0 0
|
| 111 |
+
19 49 1 0 0 0
|
| 112 |
+
20 50 1 0 0 0
|
| 113 |
+
22 51 1 0 0 0
|
| 114 |
+
23 52 1 0 0 0
|
| 115 |
+
25 53 1 0 0 0
|
| 116 |
+
26 54 1 0 0 0
|
| 117 |
+
27 55 1 0 0 0
|
| 118 |
+
28 56 1 0 0 0
|
| 119 |
+
29 57 1 0 0 0
|
| 120 |
+
M END
|
| 121 |
+
$$$$
|
1r1h/1r1h_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1r1h/1r1h_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rej/1rej_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rej/1rej_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t37/1t37_ligand.mol2
ADDED
|
@@ -0,0 +1,186 @@
|
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|
|
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|
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|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1t37_ligand
|
| 7 |
+
85 85 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 29.0140 27.5360 -10.3920 N.4 1 LEU 0.2379
|
| 14 |
+
2 CA 29.5320 28.6850 -11.1740 C.3 1 LEU 0.0652
|
| 15 |
+
3 C 30.1780 29.7670 -10.3280 C.2 1 LEU 0.2267
|
| 16 |
+
4 O 30.8620 30.6180 -10.8660 O.2 1 LEU -0.3907
|
| 17 |
+
5 CB 28.4140 29.3200 -12.0390 C.3 1 LEU 0.0102
|
| 18 |
+
6 CG 27.0930 29.7320 -11.3800 C.3 1 LEU -0.0394
|
| 19 |
+
7 CD1 26.9870 31.2490 -11.2440 C.3 1 LEU -0.0623
|
| 20 |
+
8 CD2 25.9470 29.2180 -12.2490 C.3 1 LEU -0.0623
|
| 21 |
+
9 N 30.0410 29.7390 -9.0080 N.am 1 ALA -0.2613
|
| 22 |
+
10 CA 30.6220 30.8610 -8.2750 C.3 1 ALA 0.1283
|
| 23 |
+
11 C 31.4450 30.6620 -6.9880 C.2 1 ALA 0.2036
|
| 24 |
+
12 O 31.2900 29.7120 -6.2260 O.2 1 ALA -0.3944
|
| 25 |
+
13 CB 29.5560 31.8990 -8.0480 C.3 1 ALA -0.0244
|
| 26 |
+
14 N 32.3310 31.6440 -6.8420 N.am 1 ILE -0.2635
|
| 27 |
+
15 CA 33.3670 31.9200 -5.8390 C.3 1 ILE 0.1335
|
| 28 |
+
16 C 33.3460 31.6480 -4.3210 C.2 1 ILE 0.2043
|
| 29 |
+
17 O 32.3190 31.5110 -3.6690 O.2 1 ILE -0.3944
|
| 30 |
+
18 CB 33.7720 33.4100 -5.9810 C.3 1 ILE -0.0037
|
| 31 |
+
19 CG1 33.9450 33.7660 -7.4560 C.3 1 ILE -0.0491
|
| 32 |
+
20 CG2 35.0430 33.6730 -5.2640 C.3 1 ILE -0.0582
|
| 33 |
+
21 CD1 32.7050 34.4270 -8.0740 C.3 1 ILE -0.0648
|
| 34 |
+
22 N 34.5700 31.5980 -3.8050 N.am 1 TYR -0.2621
|
| 35 |
+
23 CA 34.9500 31.4390 -2.4040 C.3 1 TYR 0.1389
|
| 36 |
+
24 C 35.7120 32.7580 -2.3320 C.2 1 TYR 0.2039
|
| 37 |
+
25 O 35.1180 33.8150 -2.3110 O.2 1 TYR -0.3944
|
| 38 |
+
26 CB 35.9550 30.2820 -2.2160 C.3 1 TYR 0.0163
|
| 39 |
+
27 CG 35.7090 29.0890 -3.1180 C.ar 1 TYR -0.0493
|
| 40 |
+
28 CD1 35.3400 29.2870 -4.4440 C.ar 1 TYR -0.0685
|
| 41 |
+
29 CD2 35.8400 27.7730 -2.6650 C.ar 1 TYR -0.0685
|
| 42 |
+
30 CE1 35.0990 28.2500 -5.3070 C.ar 1 TYR -0.0398
|
| 43 |
+
31 CE2 35.5990 26.6960 -3.5470 C.ar 1 TYR -0.0398
|
| 44 |
+
32 CZ 35.2250 26.9600 -4.8760 C.ar 1 TYR 0.0805
|
| 45 |
+
33 OH 34.9890 25.9640 -5.7960 O.3 1 TYR -0.3376
|
| 46 |
+
34 N 37.0360 32.7090 -2.3660 N.am 1 SER -0.2774
|
| 47 |
+
35 CA 37.8000 33.9560 -2.3610 C.3 1 SER 0.0881
|
| 48 |
+
36 C 39.1790 33.8700 -3.0350 C.3 1 SER 0.0693
|
| 49 |
+
37 O 39.2800 34.4980 -4.1140 O.3 1 SER -0.3927
|
| 50 |
+
38 CB 37.9370 34.5130 -0.9270 C.3 1 SER 0.0693
|
| 51 |
+
39 OG 38.3490 33.5250 0.0040 O.3 1 SER -0.3927
|
| 52 |
+
40 H1 28.6017 26.8621 -11.0180 H 1 LEU 0.2015
|
| 53 |
+
41 H2 28.3164 27.8601 -9.7405 H 1 LEU 0.2015
|
| 54 |
+
42 H3 29.7718 27.1049 -9.8861 H 1 LEU 0.2015
|
| 55 |
+
43 H4 30.3042 28.2916 -11.8515 H 1 LEU 0.1098
|
| 56 |
+
44 H5 28.1659 28.5925 -12.8258 H 1 LEU 0.0348
|
| 57 |
+
45 H6 28.8390 30.2252 -12.4973 H 1 LEU 0.0348
|
| 58 |
+
46 H7 27.0303 29.2782 -10.3799 H 1 LEU 0.0299
|
| 59 |
+
47 H8 26.0296 31.5085 -10.7686 H 1 LEU 0.0232
|
| 60 |
+
48 H9 27.0384 31.7110 -12.2409 H 1 LEU 0.0232
|
| 61 |
+
49 H10 27.8165 31.6205 -10.6245 H 1 LEU 0.0232
|
| 62 |
+
50 H11 26.0231 28.1250 -12.3472 H 1 LEU 0.0232
|
| 63 |
+
51 H12 26.0062 29.6806 -13.2452 H 1 LEU 0.0232
|
| 64 |
+
52 H13 24.9864 29.4780 -11.7805 H 1 LEU 0.0232
|
| 65 |
+
53 H14 29.5669 28.9921 -8.5418 H 1 ALA 0.1884
|
| 66 |
+
54 H15 31.3406 31.2999 -8.9828 H 1 ALA 0.0797
|
| 67 |
+
55 H16 29.9836 32.7491 -7.4962 H 1 ALA 0.0277
|
| 68 |
+
56 H17 28.7341 31.4590 -7.4641 H 1 ALA 0.0277
|
| 69 |
+
57 H18 29.1712 32.2476 -9.0177 H 1 ALA 0.0277
|
| 70 |
+
58 H19 32.2810 32.3353 -7.5628 H 1 ILE 0.1883
|
| 71 |
+
59 H20 34.2133 31.3116 -6.1906 H 1 ILE 0.0803
|
| 72 |
+
60 H21 32.9790 34.0377 -5.5486 H 1 ILE 0.0345
|
| 73 |
+
61 H22 34.1627 32.8434 -8.0140 H 1 ILE 0.0267
|
| 74 |
+
62 H23 34.7932 34.4601 -7.5499 H 1 ILE 0.0267
|
| 75 |
+
63 H24 34.9236 33.4181 -4.2006 H 1 ILE 0.0235
|
| 76 |
+
64 H25 35.3040 34.7374 -5.3588 H 1 ILE 0.0235
|
| 77 |
+
65 H26 35.8442 33.0587 -5.7006 H 1 ILE 0.0235
|
| 78 |
+
66 H27 32.9000 34.6548 -9.1323 H 1 ILE 0.0230
|
| 79 |
+
67 H28 32.4785 35.3583 -7.5342 H 1 ILE 0.0230
|
| 80 |
+
68 H29 31.8480 33.7416 -7.9984 H 1 ILE 0.0230
|
| 81 |
+
69 H30 35.3239 31.6793 -4.4569 H 1 TYR 0.1885
|
| 82 |
+
70 H31 34.1001 31.3542 -1.7108 H 1 TYR 0.0821
|
| 83 |
+
71 H32 35.8972 29.9418 -1.1715 H 1 TYR 0.0453
|
| 84 |
+
72 H33 36.9650 30.6663 -2.4211 H 1 TYR 0.0453
|
| 85 |
+
73 H34 35.2389 30.3024 -4.8098 H 1 TYR 0.0530
|
| 86 |
+
74 H35 36.1263 27.5790 -1.6376 H 1 TYR 0.0530
|
| 87 |
+
75 H36 34.8085 28.4535 -6.3313 H 1 TYR 0.0525
|
| 88 |
+
76 H37 35.7017 25.6737 -3.2014 H 1 TYR 0.0525
|
| 89 |
+
77 H38 34.7503 26.3538 -6.6288 H 1 TYR 0.2458
|
| 90 |
+
78 H39 37.5080 31.8279 -2.3948 H 1 SER 0.1856
|
| 91 |
+
79 H40 37.2126 34.6835 -2.9404 H 1 SER 0.0601
|
| 92 |
+
80 H41 39.3957 32.8103 -3.2352 H 1 SER 0.0581
|
| 93 |
+
81 H42 39.9267 34.2713 -2.3351 H 1 SER 0.0581
|
| 94 |
+
82 H43 39.1084 35.4196 -3.9600 H 1 SER 0.2095
|
| 95 |
+
83 H44 36.9625 34.9121 -0.6092 H 1 SER 0.0581
|
| 96 |
+
84 H45 38.6808 35.3234 -0.9332 H 1 SER 0.0581
|
| 97 |
+
85 H46 37.7094 32.8229 0.0228 H 1 SER 0.2095
|
| 98 |
+
@<TRIPOS>BOND
|
| 99 |
+
1 1 2 1
|
| 100 |
+
2 2 3 1
|
| 101 |
+
3 2 5 1
|
| 102 |
+
4 3 4 2
|
| 103 |
+
5 3 9 am
|
| 104 |
+
6 5 6 1
|
| 105 |
+
7 6 7 1
|
| 106 |
+
8 6 8 1
|
| 107 |
+
9 9 10 1
|
| 108 |
+
10 10 11 1
|
| 109 |
+
11 10 13 1
|
| 110 |
+
12 11 12 2
|
| 111 |
+
13 11 14 am
|
| 112 |
+
14 14 15 1
|
| 113 |
+
15 15 16 1
|
| 114 |
+
16 15 18 1
|
| 115 |
+
17 16 17 2
|
| 116 |
+
18 16 22 am
|
| 117 |
+
19 18 19 1
|
| 118 |
+
20 18 20 1
|
| 119 |
+
21 19 21 1
|
| 120 |
+
22 22 23 1
|
| 121 |
+
23 23 24 1
|
| 122 |
+
24 23 26 1
|
| 123 |
+
25 24 25 2
|
| 124 |
+
26 24 34 am
|
| 125 |
+
27 26 27 1
|
| 126 |
+
28 27 28 ar
|
| 127 |
+
29 27 29 ar
|
| 128 |
+
30 28 30 ar
|
| 129 |
+
31 29 31 ar
|
| 130 |
+
32 30 32 ar
|
| 131 |
+
33 31 32 ar
|
| 132 |
+
34 32 33 1
|
| 133 |
+
35 34 35 1
|
| 134 |
+
36 35 36 1
|
| 135 |
+
37 35 38 1
|
| 136 |
+
38 36 37 1
|
| 137 |
+
39 38 39 1
|
| 138 |
+
40 1 40 1
|
| 139 |
+
41 1 41 1
|
| 140 |
+
42 1 42 1
|
| 141 |
+
43 2 43 1
|
| 142 |
+
44 5 44 1
|
| 143 |
+
45 5 45 1
|
| 144 |
+
46 6 46 1
|
| 145 |
+
47 7 47 1
|
| 146 |
+
48 7 48 1
|
| 147 |
+
49 7 49 1
|
| 148 |
+
50 8 50 1
|
| 149 |
+
51 8 51 1
|
| 150 |
+
52 8 52 1
|
| 151 |
+
53 9 53 1
|
| 152 |
+
54 10 54 1
|
| 153 |
+
55 13 55 1
|
| 154 |
+
56 13 56 1
|
| 155 |
+
57 13 57 1
|
| 156 |
+
58 14 58 1
|
| 157 |
+
59 15 59 1
|
| 158 |
+
60 18 60 1
|
| 159 |
+
61 19 61 1
|
| 160 |
+
62 19 62 1
|
| 161 |
+
63 20 63 1
|
| 162 |
+
64 20 64 1
|
| 163 |
+
65 20 65 1
|
| 164 |
+
66 21 66 1
|
| 165 |
+
67 21 67 1
|
| 166 |
+
68 21 68 1
|
| 167 |
+
69 22 69 1
|
| 168 |
+
70 23 70 1
|
| 169 |
+
71 26 71 1
|
| 170 |
+
72 26 72 1
|
| 171 |
+
73 28 73 1
|
| 172 |
+
74 29 74 1
|
| 173 |
+
75 30 75 1
|
| 174 |
+
76 31 76 1
|
| 175 |
+
77 33 77 1
|
| 176 |
+
78 34 78 1
|
| 177 |
+
79 35 79 1
|
| 178 |
+
80 36 80 1
|
| 179 |
+
81 36 81 1
|
| 180 |
+
82 37 82 1
|
| 181 |
+
83 38 83 1
|
| 182 |
+
84 38 84 1
|
| 183 |
+
85 39 85 1
|
| 184 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 185 |
+
1 LEU 1
|
| 186 |
+
|
1t37/1t37_ligand.sdf
ADDED
|
@@ -0,0 +1,176 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
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|
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|
|
|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1t37_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
85 85 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.0140 27.5360 -10.3920 N 0 3 0 0 0
|
| 6 |
+
29.5320 28.6850 -11.1740 C 0 0 0 0 0
|
| 7 |
+
30.1780 29.7670 -10.3280 C 0 0 0 0 0
|
| 8 |
+
30.8620 30.6180 -10.8660 O 0 0 0 0 0
|
| 9 |
+
28.4140 29.3200 -12.0390 C 0 0 0 0 0
|
| 10 |
+
27.0930 29.7320 -11.3800 C 0 0 0 0 0
|
| 11 |
+
26.9870 31.2490 -11.2440 C 0 0 0 0 0
|
| 12 |
+
25.9470 29.2180 -12.2490 C 0 0 0 0 0
|
| 13 |
+
30.0410 29.7390 -9.0080 N 0 0 0 0 0
|
| 14 |
+
30.6220 30.8610 -8.2750 C 0 0 0 0 0
|
| 15 |
+
31.4450 30.6620 -6.9880 C 0 0 0 0 0
|
| 16 |
+
31.2900 29.7120 -6.2260 O 0 0 0 0 0
|
| 17 |
+
29.5560 31.8990 -8.0480 C 0 0 0 0 0
|
| 18 |
+
32.3310 31.6440 -6.8420 N 0 0 0 0 0
|
| 19 |
+
33.3670 31.9200 -5.8390 C 0 0 0 0 0
|
| 20 |
+
33.3460 31.6480 -4.3210 C 0 0 0 0 0
|
| 21 |
+
32.3190 31.5110 -3.6690 O 0 0 0 0 0
|
| 22 |
+
33.7720 33.4100 -5.9810 C 0 0 0 0 0
|
| 23 |
+
33.9450 33.7660 -7.4560 C 0 0 0 0 0
|
| 24 |
+
35.0430 33.6730 -5.2640 C 0 0 0 0 0
|
| 25 |
+
32.7050 34.4270 -8.0740 C 0 0 0 0 0
|
| 26 |
+
34.5700 31.5980 -3.8050 N 0 0 0 0 0
|
| 27 |
+
34.9500 31.4390 -2.4040 C 0 0 0 0 0
|
| 28 |
+
35.7120 32.7580 -2.3320 C 0 0 0 0 0
|
| 29 |
+
35.1180 33.8150 -2.3110 O 0 0 0 0 0
|
| 30 |
+
35.9550 30.2820 -2.2160 C 0 0 0 0 0
|
| 31 |
+
35.7090 29.0890 -3.1180 C 0 0 0 0 0
|
| 32 |
+
35.3400 29.2870 -4.4440 C 0 0 0 0 0
|
| 33 |
+
35.8400 27.7730 -2.6650 C 0 0 0 0 0
|
| 34 |
+
35.0990 28.2500 -5.3070 C 0 0 0 0 0
|
| 35 |
+
35.5990 26.6960 -3.5470 C 0 0 0 0 0
|
| 36 |
+
35.2250 26.9600 -4.8760 C 0 0 0 0 0
|
| 37 |
+
34.9890 25.9640 -5.7960 O 0 0 0 0 0
|
| 38 |
+
37.0360 32.7090 -2.3660 N 0 0 0 0 0
|
| 39 |
+
37.8000 33.9560 -2.3610 C 0 0 0 0 0
|
| 40 |
+
39.1790 33.8700 -3.0350 C 0 0 0 0 0
|
| 41 |
+
39.2800 34.4980 -4.1140 O 0 0 0 0 0
|
| 42 |
+
37.9370 34.5130 -0.9270 C 0 0 0 0 0
|
| 43 |
+
38.3490 33.5250 0.0040 O 0 0 0 0 0
|
| 44 |
+
29.7691 27.1384 -9.8334 H 0 0 0 0 0
|
| 45 |
+
28.2657 27.8549 -9.7765 H 0 0 0 0 0
|
| 46 |
+
28.6522 26.8274 -11.0302 H 0 0 0 0 0
|
| 47 |
+
30.3112 28.2647 -11.8098 H 0 0 0 0 0
|
| 48 |
+
28.1378 28.5411 -12.7497 H 0 0 0 0 0
|
| 49 |
+
28.8433 30.2525 -12.4054 H 0 0 0 0 0
|
| 50 |
+
27.0466 29.3046 -10.3784 H 0 0 0 0 0
|
| 51 |
+
27.0457 31.7060 -12.2318 H 0 0 0 0 0
|
| 52 |
+
26.0347 31.5052 -10.7797 H 0 0 0 0 0
|
| 53 |
+
27.8052 31.6149 -10.6237 H 0 0 0 0 0
|
| 54 |
+
24.9958 29.4763 -11.7837 H 0 0 0 0 0
|
| 55 |
+
26.0068 29.6772 -13.2358 H 0 0 0 0 0
|
| 56 |
+
26.0234 28.1350 -12.3456 H 0 0 0 0 0
|
| 57 |
+
29.5574 28.9772 -8.5324 H 0 0 0 0 0
|
| 58 |
+
31.4235 31.1520 -8.9540 H 0 0 0 0 0
|
| 59 |
+
29.1756 32.2436 -9.0096 H 0 0 0 0 0
|
| 60 |
+
28.7423 31.4618 -7.4694 H 0 0 0 0 0
|
| 61 |
+
29.9809 32.7408 -7.5012 H 0 0 0 0 0
|
| 62 |
+
32.2800 32.3492 -7.5772 H 0 0 0 0 0
|
| 63 |
+
34.0065 31.0871 -6.1314 H 0 0 0 0 0
|
| 64 |
+
32.9824 34.0228 -5.5461 H 0 0 0 0 0
|
| 65 |
+
34.1272 32.8383 -7.9984 H 0 0 0 0 0
|
| 66 |
+
34.7668 34.4785 -7.5275 H 0 0 0 0 0
|
| 67 |
+
34.9176 33.4386 -4.2069 H 0 0 0 0 0
|
| 68 |
+
35.8318 33.0493 -5.6847 H 0 0 0 0 0
|
| 69 |
+
35.3107 34.7237 -5.3752 H 0 0 0 0 0
|
| 70 |
+
31.8566 33.7469 -7.9984 H 0 0 0 0 0
|
| 71 |
+
32.4816 35.3496 -7.5383 H 0 0 0 0 0
|
| 72 |
+
32.8995 34.6522 -9.1226 H 0 0 0 0 0
|
| 73 |
+
35.3390 31.6810 -4.4699 H 0 0 0 0 0
|
| 74 |
+
34.1490 31.2371 -1.6929 H 0 0 0 0 0
|
| 75 |
+
35.8538 29.9332 -1.1883 H 0 0 0 0 0
|
| 76 |
+
36.9426 30.6720 -2.4623 H 0 0 0 0 0
|
| 77 |
+
35.2383 30.3080 -4.8118 H 0 0 0 0 0
|
| 78 |
+
36.1279 27.5780 -1.6320 H 0 0 0 0 0
|
| 79 |
+
34.8069 28.4546 -6.3370 H 0 0 0 0 0
|
| 80 |
+
35.7023 25.6680 -3.1995 H 0 0 0 0 0
|
| 81 |
+
35.1079 25.1084 -5.3772 H 0 0 0 0 0
|
| 82 |
+
37.5174 31.8103 -2.3954 H 0 0 0 0 0
|
| 83 |
+
37.2175 34.6449 -2.9728 H 0 0 0 0 0
|
| 84 |
+
39.3522 32.8187 -3.2650 H 0 0 0 0 0
|
| 85 |
+
39.8956 34.3138 -2.3439 H 0 0 0 0 0
|
| 86 |
+
40.1676 34.3907 -4.4635 H 0 0 0 0 0
|
| 87 |
+
36.9597 34.8815 -0.6151 H 0 0 0 0 0
|
| 88 |
+
38.6944 35.2967 -0.9421 H 0 0 0 0 0
|
| 89 |
+
38.4193 33.9188 0.8767 H 0 0 0 0 0
|
| 90 |
+
1 2 1 0 0 0
|
| 91 |
+
2 3 1 0 0 0
|
| 92 |
+
2 5 1 0 0 0
|
| 93 |
+
3 4 2 0 0 0
|
| 94 |
+
3 9 1 0 0 0
|
| 95 |
+
5 6 1 0 0 0
|
| 96 |
+
6 7 1 0 0 0
|
| 97 |
+
6 8 1 0 0 0
|
| 98 |
+
9 10 1 0 0 0
|
| 99 |
+
10 11 1 0 0 0
|
| 100 |
+
10 13 1 0 0 0
|
| 101 |
+
11 12 2 0 0 0
|
| 102 |
+
11 14 1 0 0 0
|
| 103 |
+
14 15 1 0 0 0
|
| 104 |
+
15 16 1 0 0 0
|
| 105 |
+
15 18 1 0 0 0
|
| 106 |
+
16 17 2 0 0 0
|
| 107 |
+
16 22 1 0 0 0
|
| 108 |
+
18 19 1 0 0 0
|
| 109 |
+
18 20 1 0 0 0
|
| 110 |
+
19 21 1 0 0 0
|
| 111 |
+
22 23 1 0 0 0
|
| 112 |
+
23 24 1 0 0 0
|
| 113 |
+
23 26 1 0 0 0
|
| 114 |
+
24 25 2 0 0 0
|
| 115 |
+
24 34 1 0 0 0
|
| 116 |
+
26 27 1 0 0 0
|
| 117 |
+
27 28 4 0 0 0
|
| 118 |
+
27 29 4 0 0 0
|
| 119 |
+
28 30 4 0 0 0
|
| 120 |
+
29 31 4 0 0 0
|
| 121 |
+
30 32 4 0 0 0
|
| 122 |
+
31 32 4 0 0 0
|
| 123 |
+
32 33 1 0 0 0
|
| 124 |
+
34 35 1 0 0 0
|
| 125 |
+
35 36 1 0 0 0
|
| 126 |
+
35 38 1 0 0 0
|
| 127 |
+
36 37 1 0 0 0
|
| 128 |
+
38 39 1 0 0 0
|
| 129 |
+
1 40 1 0 0 0
|
| 130 |
+
1 41 1 0 0 0
|
| 131 |
+
1 42 1 0 0 0
|
| 132 |
+
2 43 1 0 0 0
|
| 133 |
+
5 44 1 0 0 0
|
| 134 |
+
5 45 1 0 0 0
|
| 135 |
+
6 46 1 0 0 0
|
| 136 |
+
7 47 1 0 0 0
|
| 137 |
+
7 48 1 0 0 0
|
| 138 |
+
7 49 1 0 0 0
|
| 139 |
+
8 50 1 0 0 0
|
| 140 |
+
8 51 1 0 0 0
|
| 141 |
+
8 52 1 0 0 0
|
| 142 |
+
9 53 1 0 0 0
|
| 143 |
+
10 54 1 0 0 0
|
| 144 |
+
13 55 1 0 0 0
|
| 145 |
+
13 56 1 0 0 0
|
| 146 |
+
13 57 1 0 0 0
|
| 147 |
+
14 58 1 0 0 0
|
| 148 |
+
15 59 1 0 0 0
|
| 149 |
+
18 60 1 0 0 0
|
| 150 |
+
19 61 1 0 0 0
|
| 151 |
+
19 62 1 0 0 0
|
| 152 |
+
20 63 1 0 0 0
|
| 153 |
+
20 64 1 0 0 0
|
| 154 |
+
20 65 1 0 0 0
|
| 155 |
+
21 66 1 0 0 0
|
| 156 |
+
21 67 1 0 0 0
|
| 157 |
+
21 68 1 0 0 0
|
| 158 |
+
22 69 1 0 0 0
|
| 159 |
+
23 70 1 0 0 0
|
| 160 |
+
26 71 1 0 0 0
|
| 161 |
+
26 72 1 0 0 0
|
| 162 |
+
28 73 1 0 0 0
|
| 163 |
+
29 74 1 0 0 0
|
| 164 |
+
30 75 1 0 0 0
|
| 165 |
+
31 76 1 0 0 0
|
| 166 |
+
33 77 1 0 0 0
|
| 167 |
+
34 78 1 0 0 0
|
| 168 |
+
35 79 1 0 0 0
|
| 169 |
+
36 80 1 0 0 0
|
| 170 |
+
36 81 1 0 0 0
|
| 171 |
+
37 82 1 0 0 0
|
| 172 |
+
38 83 1 0 0 0
|
| 173 |
+
38 84 1 0 0 0
|
| 174 |
+
39 85 1 0 0 0
|
| 175 |
+
M END
|
| 176 |
+
$$$$
|
1t37/1t37_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,930 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
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|
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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 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ASN A 1 40.654 30.515 -11.720 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASN A 1 40.050 29.201 -11.528 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASN A 1 39.901 28.863 -10.048 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ASN A 1 40.872 28.123 -12.238 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ASN A 1 40.886 28.555 -9.374 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG ASN A 1 40.257 26.743 -12.114 1.00 0.00 C
|
| 8 |
+
ATOM 7 ND2 ASN A 1 40.925 25.744 -12.678 1.00 0.00 N
|
| 9 |
+
ATOM 8 OD1 ASN A 1 39.190 26.577 -11.518 1.00 0.00 O
|
| 10 |
+
ATOM 9 N LEU A 2 38.888 29.184 -9.408 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA LEU A 2 38.465 28.895 -8.042 1.00 0.00 C
|
| 12 |
+
ATOM 11 C LEU A 2 38.315 27.394 -7.823 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB LEU A 2 37.143 29.603 -7.729 1.00 0.00 C
|
| 14 |
+
ATOM 13 O LEU A 2 38.205 26.936 -6.685 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG LEU A 2 37.215 31.116 -7.522 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD1 LEU A 2 35.813 31.708 -7.442 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD2 LEU A 2 38.013 31.446 -6.264 1.00 0.00 C
|
| 18 |
+
ATOM 17 N TYR A 3 38.536 26.708 -8.970 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA TYR A 3 38.383 25.259 -8.883 1.00 0.00 C
|
| 20 |
+
ATOM 19 C TYR A 3 39.558 24.630 -8.145 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB TYR A 3 38.255 24.647 -10.280 1.00 0.00 C
|
| 22 |
+
ATOM 21 O TYR A 3 39.372 23.735 -7.317 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG TYR A 3 37.971 23.165 -10.270 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 TYR A 3 36.699 22.681 -9.972 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD2 TYR A 3 38.973 22.244 -10.556 1.00 0.00 C
|
| 26 |
+
ATOM 25 CE1 TYR A 3 36.432 21.316 -9.959 1.00 0.00 C
|
| 27 |
+
ATOM 26 CE2 TYR A 3 38.718 20.877 -10.547 1.00 0.00 C
|
| 28 |
+
ATOM 27 OH TYR A 3 37.189 19.070 -10.237 1.00 0.00 O
|
| 29 |
+
ATOM 28 CZ TYR A 3 37.447 20.423 -10.248 1.00 0.00 C
|
| 30 |
+
ATOM 29 N GLN A 4 40.728 25.037 -8.357 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA GLN A 4 41.892 24.466 -7.686 1.00 0.00 C
|
| 32 |
+
ATOM 31 C GLN A 4 41.894 24.811 -6.199 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB GLN A 4 43.184 24.956 -8.341 1.00 0.00 C
|
| 34 |
+
ATOM 33 O GLN A 4 42.193 23.960 -5.359 1.00 0.00 O
|
| 35 |
+
ATOM 34 CG GLN A 4 43.402 24.420 -9.749 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD GLN A 4 44.596 25.051 -10.439 1.00 0.00 C
|
| 37 |
+
ATOM 36 NE2 GLN A 4 45.691 24.303 -10.532 1.00 0.00 N
|
| 38 |
+
ATOM 37 OE1 GLN A 4 44.537 26.201 -10.886 1.00 0.00 O
|
| 39 |
+
ATOM 38 N PHE A 5 41.514 26.013 -5.894 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA PHE A 5 41.376 26.397 -4.494 1.00 0.00 C
|
| 41 |
+
ATOM 40 C PHE A 5 40.333 25.533 -3.796 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB PHE A 5 40.998 27.877 -4.375 1.00 0.00 C
|
| 43 |
+
ATOM 42 O PHE A 5 40.578 25.016 -2.703 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG PHE A 5 40.936 28.375 -2.956 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 PHE A 5 41.747 27.822 -1.974 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 PHE A 5 40.065 29.399 -2.606 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 PHE A 5 41.693 28.281 -0.661 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 PHE A 5 40.004 29.863 -1.295 1.00 0.00 C
|
| 49 |
+
ATOM 48 CZ PHE A 5 40.817 29.303 -0.324 1.00 0.00 C
|
| 50 |
+
ATOM 49 N LYS A 6 39.254 25.280 -4.488 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA LYS A 6 38.203 24.429 -3.940 1.00 0.00 C
|
| 52 |
+
ATOM 51 C LYS A 6 38.730 23.028 -3.643 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB LYS A 6 37.018 24.350 -4.903 1.00 0.00 C
|
| 54 |
+
ATOM 53 O LYS A 6 38.434 22.458 -2.590 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG LYS A 6 36.248 25.654 -5.046 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD LYS A 6 35.138 25.538 -6.083 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE LYS A 6 34.450 26.875 -6.319 1.00 0.00 C
|
| 58 |
+
ATOM 57 NZ LYS A 6 33.350 26.763 -7.323 1.00 0.00 N
|
| 59 |
+
ATOM 58 N ASN A 7 39.514 22.534 -4.585 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA ASN A 7 40.073 21.198 -4.413 1.00 0.00 C
|
| 61 |
+
ATOM 60 C ASN A 7 41.076 21.154 -3.263 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB ASN A 7 40.730 20.719 -5.709 1.00 0.00 C
|
| 63 |
+
ATOM 62 O ASN A 7 41.146 20.164 -2.533 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG ASN A 7 39.718 20.345 -6.773 1.00 0.00 C
|
| 65 |
+
ATOM 64 ND2 ASN A 7 40.140 20.379 -8.032 1.00 0.00 N
|
| 66 |
+
ATOM 65 OD1 ASN A 7 38.564 20.031 -6.468 1.00 0.00 O
|
| 67 |
+
ATOM 66 N MET A 8 41.827 22.222 -3.073 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA MET A 8 42.779 22.262 -1.968 1.00 0.00 C
|
| 69 |
+
ATOM 68 C MET A 8 42.056 22.281 -0.625 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB MET A 8 43.692 23.484 -2.088 1.00 0.00 C
|
| 71 |
+
ATOM 70 O MET A 8 42.462 21.595 0.314 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG MET A 8 44.714 23.378 -3.208 1.00 0.00 C
|
| 73 |
+
ATOM 72 SD MET A 8 45.940 24.742 -3.171 1.00 0.00 S
|
| 74 |
+
ATOM 73 CE MET A 8 47.095 24.169 -4.449 1.00 0.00 C
|
| 75 |
+
ATOM 74 N ILE A 9 40.952 23.058 -0.554 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA ILE A 9 40.153 23.083 0.666 1.00 0.00 C
|
| 77 |
+
ATOM 76 C ILE A 9 39.630 21.680 0.969 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB ILE A 9 38.978 24.081 0.554 1.00 0.00 C
|
| 79 |
+
ATOM 78 O ILE A 9 39.706 21.215 2.109 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG1 ILE A 9 39.502 25.520 0.513 1.00 0.00 C
|
| 81 |
+
ATOM 80 CG2 ILE A 9 37.993 23.888 1.709 1.00 0.00 C
|
| 82 |
+
ATOM 81 CD1 ILE A 9 38.458 26.549 0.100 1.00 0.00 C
|
| 83 |
+
ATOM 82 N GLN A 10 39.169 21.031 -0.117 1.00 0.00 N
|
| 84 |
+
ATOM 83 CA GLN A 10 38.586 19.706 0.061 1.00 0.00 C
|
| 85 |
+
ATOM 84 C GLN A 10 39.637 18.698 0.515 1.00 0.00 C
|
| 86 |
+
ATOM 85 CB GLN A 10 37.928 19.230 -1.236 1.00 0.00 C
|
| 87 |
+
ATOM 86 O GLN A 10 39.337 17.786 1.288 1.00 0.00 O
|
| 88 |
+
ATOM 87 CG GLN A 10 37.090 17.969 -1.073 1.00 0.00 C
|
| 89 |
+
ATOM 88 CD GLN A 10 35.897 18.171 -0.157 1.00 0.00 C
|
| 90 |
+
ATOM 89 NE2 GLN A 10 35.832 17.388 0.914 1.00 0.00 N
|
| 91 |
+
ATOM 90 OE1 GLN A 10 35.041 19.026 -0.410 1.00 0.00 O
|
| 92 |
+
ATOM 91 N CYS A 11 40.801 18.875 0.098 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA CYS A 11 41.896 17.994 0.489 1.00 0.00 C
|
| 94 |
+
ATOM 93 C CYS A 11 42.228 18.157 1.966 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB CYS A 11 43.137 18.276 -0.357 1.00 0.00 C
|
| 96 |
+
ATOM 95 O CYS A 11 42.537 17.180 2.650 1.00 0.00 O
|
| 97 |
+
ATOM 96 SG CYS A 11 44.567 17.266 0.091 1.00 0.00 S
|
| 98 |
+
ATOM 97 N THR A 12 42.135 19.377 2.541 1.00 0.00 N
|
| 99 |
+
ATOM 98 CA THR A 12 42.591 19.681 3.893 1.00 0.00 C
|
| 100 |
+
ATOM 99 C THR A 12 41.431 19.610 4.883 1.00 0.00 C
|
| 101 |
+
ATOM 100 CB THR A 12 43.243 21.074 3.962 1.00 0.00 C
|
| 102 |
+
ATOM 101 O THR A 12 41.641 19.383 6.076 1.00 0.00 O
|
| 103 |
+
ATOM 102 CG2 THR A 12 44.553 21.107 3.182 1.00 0.00 C
|
| 104 |
+
ATOM 103 OG1 THR A 12 42.346 22.044 3.408 1.00 0.00 O
|
| 105 |
+
ATOM 104 N VAL A 13 40.212 19.869 4.376 1.00 0.00 N
|
| 106 |
+
ATOM 105 CA VAL A 13 39.011 19.803 5.203 1.00 0.00 C
|
| 107 |
+
ATOM 106 C VAL A 13 38.009 18.832 4.583 1.00 0.00 C
|
| 108 |
+
ATOM 107 CB VAL A 13 38.365 21.195 5.379 1.00 0.00 C
|
| 109 |
+
ATOM 108 O VAL A 13 36.965 19.248 4.075 1.00 0.00 O
|
| 110 |
+
ATOM 109 CG1 VAL A 13 37.312 21.166 6.486 1.00 0.00 C
|
| 111 |
+
ATOM 110 CG2 VAL A 13 39.434 22.244 5.683 1.00 0.00 C
|
| 112 |
+
ATOM 111 N PRO A 14 38.271 17.562 4.645 1.00 0.00 N
|
| 113 |
+
ATOM 112 CA PRO A 14 37.412 16.591 3.961 1.00 0.00 C
|
| 114 |
+
ATOM 113 C PRO A 14 36.025 16.484 4.591 1.00 0.00 C
|
| 115 |
+
ATOM 114 CB PRO A 14 38.181 15.275 4.108 1.00 0.00 C
|
| 116 |
+
ATOM 115 O PRO A 14 35.095 15.973 3.962 1.00 0.00 O
|
| 117 |
+
ATOM 116 CG PRO A 14 39.070 15.482 5.291 1.00 0.00 C
|
| 118 |
+
ATOM 117 CD PRO A 14 39.436 16.937 5.365 1.00 0.00 C
|
| 119 |
+
ATOM 118 N SER A 15 35.778 16.948 5.724 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA SER A 15 34.534 16.761 6.462 1.00 0.00 C
|
| 121 |
+
ATOM 120 C SER A 15 33.520 17.848 6.124 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB SER A 15 34.800 16.752 7.969 1.00 0.00 C
|
| 123 |
+
ATOM 122 O SER A 15 32.364 17.781 6.547 1.00 0.00 O
|
| 124 |
+
ATOM 123 OG SER A 15 35.432 17.953 8.374 1.00 0.00 O
|
| 125 |
+
ATOM 124 N ARG A 16 33.945 18.792 5.346 1.00 0.00 N
|
| 126 |
+
ATOM 125 CA ARG A 16 33.039 19.887 5.016 1.00 0.00 C
|
| 127 |
+
ATOM 126 C ARG A 16 33.154 20.268 3.544 1.00 0.00 C
|
| 128 |
+
ATOM 127 CB ARG A 16 33.326 21.105 5.897 1.00 0.00 C
|
| 129 |
+
ATOM 128 O ARG A 16 34.232 20.170 2.954 1.00 0.00 O
|
| 130 |
+
ATOM 129 CG ARG A 16 32.987 20.898 7.365 1.00 0.00 C
|
| 131 |
+
ATOM 130 CD ARG A 16 33.081 22.196 8.154 1.00 0.00 C
|
| 132 |
+
ATOM 131 NE ARG A 16 31.927 23.058 7.912 1.00 0.00 N
|
| 133 |
+
ATOM 132 NH1 ARG A 16 30.589 22.065 9.512 1.00 0.00 N
|
| 134 |
+
ATOM 133 NH2 ARG A 16 29.787 23.812 8.263 1.00 0.00 N
|
| 135 |
+
ATOM 134 CZ ARG A 16 30.770 22.977 8.563 1.00 0.00 C
|
| 136 |
+
ATOM 135 N SER A 17 31.993 20.692 3.060 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA SER A 17 31.985 21.140 1.672 1.00 0.00 C
|
| 138 |
+
ATOM 137 C SER A 17 32.717 22.468 1.515 1.00 0.00 C
|
| 139 |
+
ATOM 138 CB SER A 17 30.550 21.276 1.160 1.00 0.00 C
|
| 140 |
+
ATOM 139 O SER A 17 32.626 23.340 2.382 1.00 0.00 O
|
| 141 |
+
ATOM 140 OG SER A 17 30.528 21.884 -0.120 1.00 0.00 O
|
| 142 |
+
ATOM 141 N TRP A 18 33.496 22.630 0.496 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA TRP A 18 34.113 23.913 0.177 1.00 0.00 C
|
| 144 |
+
ATOM 143 C TRP A 18 33.074 25.030 0.168 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB TRP A 18 34.820 23.847 -1.180 1.00 0.00 C
|
| 146 |
+
ATOM 145 O TRP A 18 33.385 26.179 0.493 1.00 0.00 O
|
| 147 |
+
ATOM 146 CG TRP A 18 33.894 23.641 -2.341 1.00 0.00 C
|
| 148 |
+
ATOM 147 CD1 TRP A 18 33.532 22.450 -2.905 1.00 0.00 C
|
| 149 |
+
ATOM 148 CD2 TRP A 18 33.215 24.659 -3.083 1.00 0.00 C
|
| 150 |
+
ATOM 149 CE2 TRP A 18 32.457 24.011 -4.083 1.00 0.00 C
|
| 151 |
+
ATOM 150 CE3 TRP A 18 33.173 26.057 -2.998 1.00 0.00 C
|
| 152 |
+
ATOM 151 NE1 TRP A 18 32.668 22.665 -3.953 1.00 0.00 N
|
| 153 |
+
ATOM 152 CH2 TRP A 18 31.642 26.083 -4.889 1.00 0.00 C
|
| 154 |
+
ATOM 153 CZ2 TRP A 18 31.664 24.716 -4.994 1.00 0.00 C
|
| 155 |
+
ATOM 154 CZ3 TRP A 18 32.384 26.756 -3.905 1.00 0.00 C
|
| 156 |
+
ATOM 155 N ALA A 19 31.840 24.694 -0.231 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA ALA A 19 30.768 25.678 -0.362 1.00 0.00 C
|
| 158 |
+
ATOM 157 C ALA A 19 30.463 26.338 0.980 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB ALA A 19 29.511 25.022 -0.927 1.00 0.00 C
|
| 160 |
+
ATOM 159 O ALA A 19 29.985 27.474 1.025 1.00 0.00 O
|
| 161 |
+
ATOM 160 N ASP A 20 30.678 25.669 2.034 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA ASP A 20 30.420 26.210 3.364 1.00 0.00 C
|
| 163 |
+
ATOM 162 C ASP A 20 31.321 27.410 3.652 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB ASP A 20 30.623 25.133 4.431 1.00 0.00 C
|
| 165 |
+
ATOM 164 O ASP A 20 30.999 28.244 4.503 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG ASP A 20 29.565 24.045 4.384 1.00 0.00 C
|
| 167 |
+
ATOM 166 OD1 ASP A 20 28.510 24.248 3.745 1.00 0.00 O
|
| 168 |
+
ATOM 167 OD2 ASP A 20 29.787 22.976 4.994 1.00 0.00 O
|
| 169 |
+
ATOM 168 N PHE A 21 32.404 27.540 2.890 1.00 0.00 N
|
| 170 |
+
ATOM 169 CA PHE A 21 33.370 28.595 3.172 1.00 0.00 C
|
| 171 |
+
ATOM 170 C PHE A 21 33.097 29.824 2.313 1.00 0.00 C
|
| 172 |
+
ATOM 171 CB PHE A 21 34.798 28.095 2.936 1.00 0.00 C
|
| 173 |
+
ATOM 172 O PHE A 21 33.552 30.924 2.631 1.00 0.00 O
|
| 174 |
+
ATOM 173 CG PHE A 21 35.215 26.987 3.864 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD1 PHE A 21 35.776 27.272 5.102 1.00 0.00 C
|
| 176 |
+
ATOM 175 CD2 PHE A 21 35.046 25.658 3.497 1.00 0.00 C
|
| 177 |
+
ATOM 176 CE1 PHE A 21 36.163 26.248 5.963 1.00 0.00 C
|
| 178 |
+
ATOM 177 CE2 PHE A 21 35.431 24.628 4.353 1.00 0.00 C
|
| 179 |
+
ATOM 178 CZ PHE A 21 35.990 24.926 5.584 1.00 0.00 C
|
| 180 |
+
ATOM 179 N ALA A 22 32.360 29.670 1.248 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA ALA A 22 32.213 30.717 0.240 1.00 0.00 C
|
| 182 |
+
ATOM 181 C ALA A 22 31.341 31.857 0.756 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB ALA A 22 31.623 30.139 -1.044 1.00 0.00 C
|
| 184 |
+
ATOM 183 O ALA A 22 31.401 32.976 0.240 1.00 0.00 O
|
| 185 |
+
ATOM 184 N ASP A 23 30.497 31.695 1.761 1.00 0.00 N
|
| 186 |
+
ATOM 185 CA ASP A 23 29.657 32.756 2.309 1.00 0.00 C
|
| 187 |
+
ATOM 186 C ASP A 23 29.855 32.888 3.818 1.00 0.00 C
|
| 188 |
+
ATOM 187 CB ASP A 23 28.184 32.492 1.993 1.00 0.00 C
|
| 189 |
+
ATOM 188 O ASP A 23 28.910 33.193 4.549 1.00 0.00 O
|
| 190 |
+
ATOM 189 CG ASP A 23 27.868 32.596 0.512 1.00 0.00 C
|
| 191 |
+
ATOM 190 OD1 ASP A 23 28.375 33.522 -0.158 1.00 0.00 O
|
| 192 |
+
ATOM 191 OD2 ASP A 23 27.104 31.744 0.008 1.00 0.00 O
|
| 193 |
+
ATOM 192 N TYR A 24 31.112 32.653 4.197 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA TYR A 24 31.461 32.670 5.613 1.00 0.00 C
|
| 195 |
+
ATOM 194 C TYR A 24 32.073 34.009 6.008 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB TYR A 24 32.436 31.535 5.941 1.00 0.00 C
|
| 197 |
+
ATOM 196 O TYR A 24 33.005 34.489 5.359 1.00 0.00 O
|
| 198 |
+
ATOM 197 CG TYR A 24 32.749 31.409 7.411 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD1 TYR A 24 32.081 30.483 8.210 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD2 TYR A 24 33.713 32.216 8.007 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE1 TYR A 24 32.366 30.366 9.566 1.00 0.00 C
|
| 202 |
+
ATOM 201 CE2 TYR A 24 34.005 32.107 9.362 1.00 0.00 C
|
| 203 |
+
ATOM 202 OH TYR A 24 33.614 31.067 11.475 1.00 0.00 O
|
| 204 |
+
ATOM 203 CZ TYR A 24 33.329 31.180 10.132 1.00 0.00 C
|
| 205 |
+
ATOM 204 N GLY A 25 31.564 34.652 7.073 1.00 0.00 N
|
| 206 |
+
ATOM 205 CA GLY A 25 32.094 35.880 7.646 1.00 0.00 C
|
| 207 |
+
ATOM 206 C GLY A 25 32.061 37.051 6.681 1.00 0.00 C
|
| 208 |
+
ATOM 207 O GLY A 25 31.198 37.114 5.803 1.00 0.00 O
|
| 209 |
+
ATOM 208 N CYS A 26 32.968 37.932 6.935 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA CYS A 26 33.022 39.191 6.200 1.00 0.00 C
|
| 211 |
+
ATOM 210 C CYS A 26 33.930 39.073 4.982 1.00 0.00 C
|
| 212 |
+
ATOM 211 CB CYS A 26 33.516 40.319 7.107 1.00 0.00 C
|
| 213 |
+
ATOM 212 O CYS A 26 33.780 39.822 4.015 1.00 0.00 O
|
| 214 |
+
ATOM 213 SG CYS A 26 32.421 40.666 8.500 1.00 0.00 S
|
| 215 |
+
ATOM 214 N TYR A 27 34.840 38.089 4.981 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA TYR A 27 35.903 38.099 3.983 1.00 0.00 C
|
| 217 |
+
ATOM 216 C TYR A 27 35.828 36.864 3.094 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB TYR A 27 37.275 38.173 4.660 1.00 0.00 C
|
| 219 |
+
ATOM 218 O TYR A 27 36.359 36.859 1.981 1.00 0.00 O
|
| 220 |
+
ATOM 219 CG TYR A 27 37.652 39.561 5.118 1.00 0.00 C
|
| 221 |
+
ATOM 220 CD1 TYR A 27 38.334 40.433 4.274 1.00 0.00 C
|
| 222 |
+
ATOM 221 CD2 TYR A 27 37.328 40.002 6.397 1.00 0.00 C
|
| 223 |
+
ATOM 222 CE1 TYR A 27 38.685 41.712 4.692 1.00 0.00 C
|
| 224 |
+
ATOM 223 CE2 TYR A 27 37.674 41.279 6.826 1.00 0.00 C
|
| 225 |
+
ATOM 224 OH TYR A 27 38.696 43.391 6.388 1.00 0.00 O
|
| 226 |
+
ATOM 225 CZ TYR A 27 38.352 42.125 5.969 1.00 0.00 C
|
| 227 |
+
ATOM 226 N CYS A 28 35.218 35.805 3.537 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA CYS A 28 35.131 34.619 2.693 1.00 0.00 C
|
| 229 |
+
ATOM 228 C CYS A 28 34.076 34.798 1.608 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB CYS A 28 34.807 33.385 3.533 1.00 0.00 C
|
| 231 |
+
ATOM 230 O CYS A 28 32.902 35.021 1.909 1.00 0.00 O
|
| 232 |
+
ATOM 231 SG CYS A 28 36.033 33.034 4.814 1.00 0.00 S
|
| 233 |
+
ATOM 232 N GLY A 29 34.504 34.793 0.250 1.00 0.00 N
|
| 234 |
+
ATOM 233 CA GLY A 29 33.603 35.040 -0.864 1.00 0.00 C
|
| 235 |
+
ATOM 234 C GLY A 29 33.847 36.374 -1.545 1.00 0.00 C
|
| 236 |
+
ATOM 235 O GLY A 29 34.995 36.797 -1.699 1.00 0.00 O
|
| 237 |
+
ATOM 236 N LYS A 30 33.040 36.989 -2.307 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA LYS A 30 33.253 38.035 -3.304 1.00 0.00 C
|
| 239 |
+
ATOM 238 C LYS A 30 33.412 39.400 -2.641 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB LYS A 30 32.096 38.068 -4.302 1.00 0.00 C
|
| 241 |
+
ATOM 240 O LYS A 30 33.877 40.352 -3.273 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG LYS A 30 32.099 36.912 -5.292 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD LYS A 30 30.980 37.050 -6.316 1.00 0.00 C
|
| 244 |
+
ATOM 243 CE LYS A 30 30.983 35.895 -7.309 1.00 0.00 C
|
| 245 |
+
ATOM 244 NZ LYS A 30 29.859 36.003 -8.287 1.00 0.00 N
|
| 246 |
+
ATOM 245 N GLY A 31 33.751 39.430 -1.424 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA GLY A 31 33.744 40.705 -0.724 1.00 0.00 C
|
| 248 |
+
ATOM 247 C GLY A 31 34.423 40.646 0.631 1.00 0.00 C
|
| 249 |
+
ATOM 248 O GLY A 31 34.976 39.611 1.009 1.00 0.00 O
|
| 250 |
+
ATOM 249 N GLY A 32 35.061 41.885 1.166 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA GLY A 32 35.262 42.013 2.600 1.00 0.00 C
|
| 252 |
+
ATOM 251 C GLY A 32 35.668 43.412 3.024 1.00 0.00 C
|
| 253 |
+
ATOM 252 O GLY A 32 36.398 44.096 2.304 1.00 0.00 O
|
| 254 |
+
ATOM 253 N SER A 33 35.073 43.887 3.881 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA SER A 33 35.297 45.077 4.696 1.00 0.00 C
|
| 256 |
+
ATOM 255 C SER A 33 34.939 44.822 6.156 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB SER A 33 34.483 46.255 4.161 1.00 0.00 C
|
| 258 |
+
ATOM 257 O SER A 33 34.351 43.791 6.486 1.00 0.00 O
|
| 259 |
+
ATOM 258 OG SER A 33 33.094 46.006 4.289 1.00 0.00 O
|
| 260 |
+
ATOM 259 N GLY A 34 35.570 45.537 6.997 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA GLY A 34 35.307 45.414 8.423 1.00 0.00 C
|
| 262 |
+
ATOM 261 C GLY A 34 36.268 44.477 9.129 1.00 0.00 C
|
| 263 |
+
ATOM 262 O GLY A 34 37.357 44.198 8.622 1.00 0.00 O
|
| 264 |
+
ATOM 263 N THR A 35 35.900 44.138 10.378 1.00 0.00 N
|
| 265 |
+
ATOM 264 CA THR A 35 36.708 43.262 11.220 1.00 0.00 C
|
| 266 |
+
ATOM 265 C THR A 35 36.306 41.802 11.026 1.00 0.00 C
|
| 267 |
+
ATOM 266 CB THR A 35 36.577 43.640 12.706 1.00 0.00 C
|
| 268 |
+
ATOM 267 O THR A 35 35.118 41.474 11.040 1.00 0.00 O
|
| 269 |
+
ATOM 268 CG2 THR A 35 37.469 42.762 13.578 1.00 0.00 C
|
| 270 |
+
ATOM 269 OG1 THR A 35 36.958 45.010 12.880 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PRO A 36 37.302 40.959 10.692 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PRO A 36 36.943 39.541 10.619 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PRO A 36 36.158 39.068 11.840 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PRO A 36 38.300 38.837 10.536 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PRO A 36 36.483 39.441 12.971 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PRO A 36 39.229 39.864 9.973 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD PRO A 36 38.809 41.215 10.478 1.00 0.00 C
|
| 278 |
+
ATOM 277 N VAL A 37 35.139 38.249 11.641 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA VAL A 37 34.225 37.853 12.707 1.00 0.00 C
|
| 280 |
+
ATOM 279 C VAL A 37 34.872 36.771 13.568 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB VAL A 37 32.878 37.350 12.141 1.00 0.00 C
|
| 282 |
+
ATOM 281 O VAL A 37 34.484 36.572 14.722 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG1 VAL A 37 32.125 38.486 11.449 1.00 0.00 C
|
| 284 |
+
ATOM 283 CG2 VAL A 37 33.106 36.189 11.176 1.00 0.00 C
|
| 285 |
+
ATOM 284 N ASP A 38 35.777 35.996 13.085 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA ASP A 38 36.511 34.972 13.823 1.00 0.00 C
|
| 287 |
+
ATOM 286 C ASP A 38 37.749 34.520 13.052 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB ASP A 38 35.607 33.772 14.117 1.00 0.00 C
|
| 289 |
+
ATOM 288 O ASP A 38 38.094 35.106 12.023 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG ASP A 38 35.102 33.088 12.859 1.00 0.00 C
|
| 291 |
+
ATOM 290 OD1 ASP A 38 35.624 33.371 11.758 1.00 0.00 O
|
| 292 |
+
ATOM 291 OD2 ASP A 38 34.171 32.261 12.968 1.00 0.00 O
|
| 293 |
+
ATOM 292 N ASP A 39 38.470 33.483 13.527 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA ASP A 39 39.741 33.038 12.964 1.00 0.00 C
|
| 295 |
+
ATOM 294 C ASP A 39 39.560 32.529 11.536 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB ASP A 39 40.360 31.944 13.837 1.00 0.00 C
|
| 297 |
+
ATOM 296 O ASP A 39 40.413 32.761 10.676 1.00 0.00 O
|
| 298 |
+
ATOM 297 CG ASP A 39 40.960 32.482 15.124 1.00 0.00 C
|
| 299 |
+
ATOM 298 OD1 ASP A 39 41.137 33.713 15.247 1.00 0.00 O
|
| 300 |
+
ATOM 299 OD2 ASP A 39 41.261 31.667 16.023 1.00 0.00 O
|
| 301 |
+
ATOM 300 N LEU A 40 38.480 31.895 11.289 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA LEU A 40 38.217 31.380 9.950 1.00 0.00 C
|
| 303 |
+
ATOM 302 C LEU A 40 38.024 32.520 8.957 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB LEU A 40 36.979 30.479 9.957 1.00 0.00 C
|
| 305 |
+
ATOM 304 O LEU A 40 38.548 32.473 7.841 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG LEU A 40 36.593 29.847 8.618 1.00 0.00 C
|
| 307 |
+
ATOM 306 CD1 LEU A 40 37.773 29.076 8.036 1.00 0.00 C
|
| 308 |
+
ATOM 307 CD2 LEU A 40 35.382 28.935 8.786 1.00 0.00 C
|
| 309 |
+
ATOM 308 N ASP A 41 37.277 33.553 9.366 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA ASP A 41 37.099 34.740 8.535 1.00 0.00 C
|
| 311 |
+
ATOM 310 C ASP A 41 38.432 35.445 8.292 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB ASP A 41 36.105 35.705 9.184 1.00 0.00 C
|
| 313 |
+
ATOM 312 O ASP A 41 38.656 36.006 7.217 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG ASP A 41 35.629 36.791 8.237 1.00 0.00 C
|
| 315 |
+
ATOM 314 OD1 ASP A 41 35.686 36.594 7.004 1.00 0.00 O
|
| 316 |
+
ATOM 315 OD2 ASP A 41 35.195 37.856 8.727 1.00 0.00 O
|
| 317 |
+
ATOM 316 N ARG A 42 39.357 35.410 9.303 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA ARG A 42 40.678 36.013 9.162 1.00 0.00 C
|
| 319 |
+
ATOM 318 C ARG A 42 41.516 35.263 8.131 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB ARG A 42 41.404 36.039 10.509 1.00 0.00 C
|
| 321 |
+
ATOM 320 O ARG A 42 42.355 35.859 7.453 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG ARG A 42 42.689 36.850 10.501 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD ARG A 42 43.329 36.906 11.880 1.00 0.00 C
|
| 324 |
+
ATOM 323 NE ARG A 42 42.468 37.576 12.848 1.00 0.00 N
|
| 325 |
+
ATOM 324 NH1 ARG A 42 42.980 39.713 12.136 1.00 0.00 N
|
| 326 |
+
ATOM 325 NH2 ARG A 42 41.509 39.399 13.866 1.00 0.00 N
|
| 327 |
+
ATOM 326 CZ ARG A 42 42.321 38.894 12.948 1.00 0.00 C
|
| 328 |
+
ATOM 327 N CYS A 43 41.263 33.931 8.052 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA CYS A 43 41.921 33.173 6.994 1.00 0.00 C
|
| 330 |
+
ATOM 329 C CYS A 43 41.564 33.728 5.621 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB CYS A 43 41.534 31.696 7.073 1.00 0.00 C
|
| 332 |
+
ATOM 331 O CYS A 43 42.430 33.858 4.754 1.00 0.00 O
|
| 333 |
+
ATOM 332 SG CYS A 43 42.062 30.886 8.600 1.00 0.00 S
|
| 334 |
+
ATOM 333 N CYS A 44 40.348 34.121 5.453 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA CYS A 44 39.875 34.653 4.180 1.00 0.00 C
|
| 336 |
+
ATOM 335 C CYS A 44 40.436 36.049 3.931 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB CYS A 44 38.347 34.696 4.151 1.00 0.00 C
|
| 338 |
+
ATOM 337 O CYS A 44 40.784 36.388 2.799 1.00 0.00 O
|
| 339 |
+
ATOM 338 SG CYS A 44 37.575 33.065 4.101 1.00 0.00 S
|
| 340 |
+
ATOM 339 N GLN A 45 40.486 36.873 4.980 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA GLN A 45 41.103 38.189 4.860 1.00 0.00 C
|
| 342 |
+
ATOM 341 C GLN A 45 42.553 38.076 4.397 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB GLN A 45 41.034 38.940 6.191 1.00 0.00 C
|
| 344 |
+
ATOM 343 O GLN A 45 42.984 38.808 3.503 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG GLN A 45 41.614 40.347 6.135 1.00 0.00 C
|
| 346 |
+
ATOM 345 CD GLN A 45 41.688 41.006 7.499 1.00 0.00 C
|
| 347 |
+
ATOM 346 NE2 GLN A 45 41.098 42.189 7.618 1.00 0.00 N
|
| 348 |
+
ATOM 347 OE1 GLN A 45 42.272 40.455 8.438 1.00 0.00 O
|
| 349 |
+
ATOM 348 N THR A 46 43.237 37.130 5.026 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA THR A 46 44.634 36.899 4.675 1.00 0.00 C
|
| 351 |
+
ATOM 350 C THR A 46 44.754 36.398 3.238 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB THR A 46 45.290 35.886 5.630 1.00 0.00 C
|
| 353 |
+
ATOM 352 O THR A 46 45.638 36.830 2.496 1.00 0.00 O
|
| 354 |
+
ATOM 353 CG2 THR A 46 46.735 35.607 5.229 1.00 0.00 C
|
| 355 |
+
ATOM 354 OG1 THR A 46 45.268 36.411 6.963 1.00 0.00 O
|
| 356 |
+
ATOM 355 N HIS A 47 43.824 35.552 2.803 1.00 0.00 N
|
| 357 |
+
ATOM 356 CA HIS A 47 43.816 35.037 1.438 1.00 0.00 C
|
| 358 |
+
ATOM 357 C HIS A 47 43.555 36.151 0.430 1.00 0.00 C
|
| 359 |
+
ATOM 358 CB HIS A 47 42.766 33.934 1.287 1.00 0.00 C
|
| 360 |
+
ATOM 359 O HIS A 47 44.206 36.211 -0.617 1.00 0.00 O
|
| 361 |
+
ATOM 360 CG HIS A 47 42.683 33.371 -0.095 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 HIS A 47 43.482 32.495 -0.748 1.00 0.00 C
|
| 363 |
+
ATOM 362 ND1 HIS A 47 41.678 33.707 -0.976 1.00 0.00 N
|
| 364 |
+
ATOM 363 CE1 HIS A 47 41.863 33.060 -2.115 1.00 0.00 C
|
| 365 |
+
ATOM 364 NE2 HIS A 47 42.951 32.318 -2.002 1.00 0.00 N
|
| 366 |
+
ATOM 365 N ASP A 48 42.554 37.064 0.706 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASP A 48 42.237 38.186 -0.171 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASP A 48 43.440 39.114 -0.332 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASP A 48 41.039 38.967 0.369 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASP A 48 43.739 39.565 -1.440 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASP A 48 39.725 38.223 0.208 1.00 0.00 C
|
| 372 |
+
ATOM 371 OD1 ASP A 48 39.682 37.213 -0.527 1.00 0.00 O
|
| 373 |
+
ATOM 372 OD2 ASP A 48 38.722 38.653 0.819 1.00 0.00 O
|
| 374 |
+
ATOM 373 N ASN A 49 44.097 39.367 0.807 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA ASN A 49 45.289 40.207 0.772 1.00 0.00 C
|
| 376 |
+
ATOM 375 C ASN A 49 46.407 39.560 -0.040 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB ASN A 49 45.772 40.515 2.191 1.00 0.00 C
|
| 378 |
+
ATOM 377 O ASN A 49 47.136 40.246 -0.758 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG ASN A 49 44.857 41.475 2.924 1.00 0.00 C
|
| 380 |
+
ATOM 379 ND2 ASN A 49 44.973 41.512 4.246 1.00 0.00 N
|
| 381 |
+
ATOM 380 OD1 ASN A 49 44.052 42.177 2.307 1.00 0.00 O
|
| 382 |
+
ATOM 381 N CYS A 50 46.489 38.276 0.093 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA CYS A 50 47.484 37.525 -0.663 1.00 0.00 C
|
| 384 |
+
ATOM 383 C CYS A 50 47.224 37.628 -2.162 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB CYS A 50 47.487 36.057 -0.237 1.00 0.00 C
|
| 386 |
+
ATOM 385 O CYS A 50 48.152 37.837 -2.945 1.00 0.00 O
|
| 387 |
+
ATOM 386 SG CYS A 50 48.832 35.092 -0.957 1.00 0.00 S
|
| 388 |
+
ATOM 387 N TYR A 51 45.998 37.529 -2.617 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA TYR A 51 45.628 37.707 -4.017 1.00 0.00 C
|
| 390 |
+
ATOM 389 C TYR A 51 45.947 39.120 -4.490 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB TYR A 51 44.140 37.411 -4.221 1.00 0.00 C
|
| 392 |
+
ATOM 391 O TYR A 51 46.453 39.311 -5.598 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG TYR A 51 43.847 35.969 -4.556 1.00 0.00 C
|
| 394 |
+
ATOM 393 CD1 TYR A 51 44.725 34.954 -4.182 1.00 0.00 C
|
| 395 |
+
ATOM 394 CD2 TYR A 51 42.693 35.618 -5.249 1.00 0.00 C
|
| 396 |
+
ATOM 395 CE1 TYR A 51 44.461 33.625 -4.491 1.00 0.00 C
|
| 397 |
+
ATOM 396 CE2 TYR A 51 42.418 34.290 -5.561 1.00 0.00 C
|
| 398 |
+
ATOM 397 OH TYR A 51 43.040 31.987 -5.486 1.00 0.00 O
|
| 399 |
+
ATOM 398 CZ TYR A 51 43.306 33.303 -5.179 1.00 0.00 C
|
| 400 |
+
ATOM 399 N ASN A 52 45.639 40.112 -3.625 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA ASN A 52 45.973 41.492 -3.955 1.00 0.00 C
|
| 402 |
+
ATOM 401 C ASN A 52 47.471 41.667 -4.186 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB ASN A 52 45.490 42.440 -2.855 1.00 0.00 C
|
| 404 |
+
ATOM 403 O ASN A 52 47.884 42.371 -5.109 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG ASN A 52 43.982 42.586 -2.829 1.00 0.00 C
|
| 406 |
+
ATOM 405 ND2 ASN A 52 43.449 43.037 -1.700 1.00 0.00 N
|
| 407 |
+
ATOM 406 OD1 ASN A 52 43.301 42.293 -3.816 1.00 0.00 O
|
| 408 |
+
ATOM 407 N GLU A 53 48.270 40.983 -3.361 1.00 0.00 N
|
| 409 |
+
ATOM 408 CA GLU A 53 49.719 41.040 -3.520 1.00 0.00 C
|
| 410 |
+
ATOM 409 C GLU A 53 50.161 40.355 -4.810 1.00 0.00 C
|
| 411 |
+
ATOM 410 CB GLU A 53 50.417 40.399 -2.317 1.00 0.00 C
|
| 412 |
+
ATOM 411 O GLU A 53 51.052 40.846 -5.506 1.00 0.00 O
|
| 413 |
+
ATOM 412 CG GLU A 53 50.330 41.224 -1.042 1.00 0.00 C
|
| 414 |
+
ATOM 413 CD GLU A 53 50.900 40.511 0.174 1.00 0.00 C
|
| 415 |
+
ATOM 414 OE1 GLU A 53 51.542 39.450 0.009 1.00 0.00 O
|
| 416 |
+
ATOM 415 OE2 GLU A 53 50.701 41.019 1.301 1.00 0.00 O
|
| 417 |
+
ATOM 416 N ALA A 54 49.544 39.252 -5.088 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA ALA A 54 49.894 38.527 -6.306 1.00 0.00 C
|
| 419 |
+
ATOM 418 C ALA A 54 49.619 39.373 -7.546 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB ALA A 54 49.125 37.211 -6.382 1.00 0.00 C
|
| 421 |
+
ATOM 420 O ALA A 54 50.299 39.232 -8.566 1.00 0.00 O
|
| 422 |
+
ATOM 421 N GLU A 55 48.606 40.252 -7.495 1.00 0.00 N
|
| 423 |
+
ATOM 422 CA GLU A 55 48.252 41.099 -8.630 1.00 0.00 C
|
| 424 |
+
ATOM 423 C GLU A 55 49.380 42.068 -8.969 1.00 0.00 C
|
| 425 |
+
ATOM 424 CB GLU A 55 46.963 41.873 -8.342 1.00 0.00 C
|
| 426 |
+
ATOM 425 O GLU A 55 49.426 42.615 -10.073 1.00 0.00 O
|
| 427 |
+
ATOM 426 CG GLU A 55 45.705 41.019 -8.407 1.00 0.00 C
|
| 428 |
+
ATOM 427 CD GLU A 55 44.440 41.786 -8.057 1.00 0.00 C
|
| 429 |
+
ATOM 428 OE1 GLU A 55 44.539 42.965 -7.650 1.00 0.00 O
|
| 430 |
+
ATOM 429 OE2 GLU A 55 43.342 41.202 -8.190 1.00 0.00 O
|
| 431 |
+
ATOM 430 N ASN A 56 50.236 42.288 -8.044 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA ASN A 56 51.386 43.149 -8.305 1.00 0.00 C
|
| 433 |
+
ATOM 432 C ASN A 56 52.406 42.463 -9.209 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB ASN A 56 52.044 43.578 -6.991 1.00 0.00 C
|
| 435 |
+
ATOM 434 O ASN A 56 53.350 43.100 -9.681 1.00 0.00 O
|
| 436 |
+
ATOM 435 CG ASN A 56 51.151 44.475 -6.156 1.00 0.00 C
|
| 437 |
+
ATOM 436 ND2 ASN A 56 51.260 44.357 -4.839 1.00 0.00 N
|
| 438 |
+
ATOM 437 OD1 ASN A 56 50.370 45.265 -6.692 1.00 0.00 O
|
| 439 |
+
ATOM 438 N ILE A 57 52.289 41.195 -9.380 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA ILE A 57 53.080 40.496 -10.387 1.00 0.00 C
|
| 441 |
+
ATOM 440 C ILE A 57 52.542 40.816 -11.780 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB ILE A 57 53.076 38.969 -10.150 1.00 0.00 C
|
| 443 |
+
ATOM 442 O ILE A 57 51.335 40.731 -12.021 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG1 ILE A 57 53.639 38.644 -8.762 1.00 0.00 C
|
| 445 |
+
ATOM 444 CG2 ILE A 57 53.868 38.250 -11.245 1.00 0.00 C
|
| 446 |
+
ATOM 445 CD1 ILE A 57 53.374 37.215 -8.305 1.00 0.00 C
|
| 447 |
+
ATOM 446 N SER A 58 53.423 41.409 -12.572 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA SER A 58 52.989 41.895 -13.878 1.00 0.00 C
|
| 449 |
+
ATOM 448 C SER A 58 52.123 40.861 -14.592 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB SER A 58 54.197 42.248 -14.747 1.00 0.00 C
|
| 451 |
+
ATOM 450 O SER A 58 52.530 39.709 -14.755 1.00 0.00 O
|
| 452 |
+
ATOM 451 OG SER A 58 53.782 42.828 -15.972 1.00 0.00 O
|
| 453 |
+
ATOM 452 N GLY A 59 50.943 41.302 -14.906 1.00 0.00 N
|
| 454 |
+
ATOM 453 CA GLY A 59 50.022 40.503 -15.700 1.00 0.00 C
|
| 455 |
+
ATOM 454 C GLY A 59 49.331 39.417 -14.899 1.00 0.00 C
|
| 456 |
+
ATOM 455 O GLY A 59 48.615 38.585 -15.461 1.00 0.00 O
|
| 457 |
+
ATOM 456 N CYS A 60 49.505 39.398 -13.657 1.00 0.00 N
|
| 458 |
+
ATOM 457 CA CYS A 60 48.914 38.323 -12.868 1.00 0.00 C
|
| 459 |
+
ATOM 458 C CYS A 60 47.451 38.616 -12.558 1.00 0.00 C
|
| 460 |
+
ATOM 459 CB CYS A 60 49.691 38.123 -11.567 1.00 0.00 C
|
| 461 |
+
ATOM 460 O CYS A 60 47.120 39.698 -12.068 1.00 0.00 O
|
| 462 |
+
ATOM 461 SG CYS A 60 49.228 36.628 -10.665 1.00 0.00 S
|
| 463 |
+
ATOM 462 N ARG A 61 46.635 37.760 -12.914 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA ARG A 61 45.216 37.744 -12.569 1.00 0.00 C
|
| 465 |
+
ATOM 464 C ARG A 61 44.875 36.528 -11.713 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB ARG A 61 44.355 37.755 -13.832 1.00 0.00 C
|
| 467 |
+
ATOM 466 O ARG A 61 44.546 35.464 -12.243 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG ARG A 61 44.507 39.014 -14.671 1.00 0.00 C
|
| 469 |
+
ATOM 468 CD ARG A 61 43.615 38.982 -15.904 1.00 0.00 C
|
| 470 |
+
ATOM 469 NE ARG A 61 42.218 39.239 -15.566 1.00 0.00 N
|
| 471 |
+
ATOM 470 NH1 ARG A 61 41.390 38.634 -17.635 1.00 0.00 N
|
| 472 |
+
ATOM 471 NH2 ARG A 61 39.961 39.331 -15.985 1.00 0.00 N
|
| 473 |
+
ATOM 472 CZ ARG A 61 41.193 39.068 -16.396 1.00 0.00 C
|
| 474 |
+
ATOM 473 N PRO A 62 44.984 36.737 -10.399 1.00 0.00 N
|
| 475 |
+
ATOM 474 CA PRO A 62 44.957 35.577 -9.505 1.00 0.00 C
|
| 476 |
+
ATOM 475 C PRO A 62 43.664 34.773 -9.623 1.00 0.00 C
|
| 477 |
+
ATOM 476 CB PRO A 62 45.088 36.201 -8.113 1.00 0.00 C
|
| 478 |
+
ATOM 477 O PRO A 62 43.688 33.542 -9.536 1.00 0.00 O
|
| 479 |
+
ATOM 478 CG PRO A 62 45.832 37.477 -8.335 1.00 0.00 C
|
| 480 |
+
ATOM 479 CD PRO A 62 45.452 38.024 -9.682 1.00 0.00 C
|
| 481 |
+
ATOM 480 N TYR A 63 42.547 35.365 -9.864 1.00 0.00 N
|
| 482 |
+
ATOM 481 CA TYR A 63 41.256 34.689 -9.919 1.00 0.00 C
|
| 483 |
+
ATOM 482 C TYR A 63 41.178 33.760 -11.124 1.00 0.00 C
|
| 484 |
+
ATOM 483 CB TYR A 63 40.117 35.711 -9.973 1.00 0.00 C
|
| 485 |
+
ATOM 484 O TYR A 63 40.326 32.869 -11.174 1.00 0.00 O
|
| 486 |
+
ATOM 485 CG TYR A 63 39.925 36.475 -8.685 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD1 TYR A 63 39.300 35.885 -7.590 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD2 TYR A 63 40.367 37.788 -8.564 1.00 0.00 C
|
| 489 |
+
ATOM 488 CE1 TYR A 63 39.120 36.586 -6.402 1.00 0.00 C
|
| 490 |
+
ATOM 489 CE2 TYR A 63 40.192 38.499 -7.380 1.00 0.00 C
|
| 491 |
+
ATOM 490 OH TYR A 63 39.392 38.588 -5.133 1.00 0.00 O
|
| 492 |
+
ATOM 491 CZ TYR A 63 39.568 37.890 -6.306 1.00 0.00 C
|
| 493 |
+
ATOM 492 N PHE A 64 42.026 33.938 -12.098 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA PHE A 64 41.950 33.174 -13.338 1.00 0.00 C
|
| 495 |
+
ATOM 494 C PHE A 64 43.226 32.370 -13.556 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB PHE A 64 41.707 34.105 -14.530 1.00 0.00 C
|
| 497 |
+
ATOM 496 O PHE A 64 43.357 31.663 -14.558 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG PHE A 64 40.436 34.905 -14.425 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD1 PHE A 64 39.201 34.306 -14.646 1.00 0.00 C
|
| 500 |
+
ATOM 499 CD2 PHE A 64 40.476 36.256 -14.108 1.00 0.00 C
|
| 501 |
+
ATOM 500 CE1 PHE A 64 38.024 35.044 -14.550 1.00 0.00 C
|
| 502 |
+
ATOM 501 CE2 PHE A 64 39.303 36.999 -14.010 1.00 0.00 C
|
| 503 |
+
ATOM 502 CZ PHE A 64 38.078 36.391 -14.233 1.00 0.00 C
|
| 504 |
+
ATOM 503 N LYS A 65 44.168 32.576 -12.636 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA LYS A 65 45.449 31.899 -12.810 1.00 0.00 C
|
| 506 |
+
ATOM 505 C LYS A 65 45.361 30.437 -12.383 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB LYS A 65 46.545 32.612 -12.015 1.00 0.00 C
|
| 508 |
+
ATOM 507 O LYS A 65 44.895 30.133 -11.283 1.00 0.00 O
|
| 509 |
+
ATOM 508 CG LYS A 65 47.946 32.083 -12.282 1.00 0.00 C
|
| 510 |
+
ATOM 509 CD LYS A 65 48.358 32.294 -13.733 1.00 0.00 C
|
| 511 |
+
ATOM 510 CE LYS A 65 49.770 31.790 -13.995 1.00 0.00 C
|
| 512 |
+
ATOM 511 NZ LYS A 65 50.136 31.889 -15.439 1.00 0.00 N
|
| 513 |
+
ATOM 512 N THR A 66 45.715 29.525 -13.327 1.00 0.00 N
|
| 514 |
+
ATOM 513 CA THR A 66 45.851 28.115 -12.978 1.00 0.00 C
|
| 515 |
+
ATOM 514 C THR A 66 47.266 27.811 -12.497 1.00 0.00 C
|
| 516 |
+
ATOM 515 CB THR A 66 45.506 27.209 -14.173 1.00 0.00 C
|
| 517 |
+
ATOM 516 O THR A 66 48.212 28.521 -12.846 1.00 0.00 O
|
| 518 |
+
ATOM 517 CG2 THR A 66 44.074 27.441 -14.646 1.00 0.00 C
|
| 519 |
+
ATOM 518 OG1 THR A 66 46.405 27.489 -15.253 1.00 0.00 O
|
| 520 |
+
ATOM 519 N TYR A 67 47.477 26.810 -11.692 1.00 0.00 N
|
| 521 |
+
ATOM 520 CA TYR A 67 48.770 26.418 -11.144 1.00 0.00 C
|
| 522 |
+
ATOM 521 C TYR A 67 48.849 24.907 -10.963 1.00 0.00 C
|
| 523 |
+
ATOM 522 CB TYR A 67 49.020 27.118 -9.805 1.00 0.00 C
|
| 524 |
+
ATOM 523 O TYR A 67 47.826 24.219 -10.976 1.00 0.00 O
|
| 525 |
+
ATOM 524 CG TYR A 67 47.864 27.014 -8.840 1.00 0.00 C
|
| 526 |
+
ATOM 525 CD1 TYR A 67 47.017 28.098 -8.617 1.00 0.00 C
|
| 527 |
+
ATOM 526 CD2 TYR A 67 47.618 25.833 -8.147 1.00 0.00 C
|
| 528 |
+
ATOM 527 CE1 TYR A 67 45.951 28.007 -7.727 1.00 0.00 C
|
| 529 |
+
ATOM 528 CE2 TYR A 67 46.555 25.731 -7.255 1.00 0.00 C
|
| 530 |
+
ATOM 529 OH TYR A 67 44.676 26.725 -6.170 1.00 0.00 O
|
| 531 |
+
ATOM 530 CZ TYR A 67 45.729 26.821 -7.053 1.00 0.00 C
|
| 532 |
+
ATOM 531 N SER A 68 50.036 24.383 -10.862 1.00 0.00 N
|
| 533 |
+
ATOM 532 CA SER A 68 50.311 22.975 -10.595 1.00 0.00 C
|
| 534 |
+
ATOM 533 C SER A 68 50.541 22.729 -9.108 1.00 0.00 C
|
| 535 |
+
ATOM 534 CB SER A 68 51.528 22.507 -11.392 1.00 0.00 C
|
| 536 |
+
ATOM 535 O SER A 68 51.268 23.480 -8.454 1.00 0.00 O
|
| 537 |
+
ATOM 536 OG SER A 68 51.285 22.604 -12.786 1.00 0.00 O
|
| 538 |
+
ATOM 537 N TYR A 69 49.935 21.691 -8.534 1.00 0.00 N
|
| 539 |
+
ATOM 538 CA TYR A 69 50.054 21.346 -7.121 1.00 0.00 C
|
| 540 |
+
ATOM 539 C TYR A 69 49.730 19.875 -6.891 1.00 0.00 C
|
| 541 |
+
ATOM 540 CB TYR A 69 49.129 22.223 -6.273 1.00 0.00 C
|
| 542 |
+
ATOM 541 O TYR A 69 49.224 19.195 -7.787 1.00 0.00 O
|
| 543 |
+
ATOM 542 CG TYR A 69 47.674 21.829 -6.356 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD1 TYR A 69 46.916 22.123 -7.487 1.00 0.00 C
|
| 545 |
+
ATOM 544 CD2 TYR A 69 47.055 21.163 -5.304 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE1 TYR A 69 45.575 21.764 -7.567 1.00 0.00 C
|
| 547 |
+
ATOM 546 CE2 TYR A 69 45.715 20.799 -5.372 1.00 0.00 C
|
| 548 |
+
ATOM 547 OH TYR A 69 43.657 20.745 -6.580 1.00 0.00 O
|
| 549 |
+
ATOM 548 CZ TYR A 69 44.984 21.103 -6.507 1.00 0.00 C
|
| 550 |
+
ATOM 549 N GLU A 70 49.995 19.380 -5.810 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA GLU A 70 49.664 18.017 -5.403 1.00 0.00 C
|
| 552 |
+
ATOM 551 C GLU A 70 49.095 17.987 -3.988 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB GLU A 70 50.897 17.115 -5.494 1.00 0.00 C
|
| 554 |
+
ATOM 553 O GLU A 70 49.431 18.836 -3.160 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG GLU A 70 51.998 17.476 -4.508 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD GLU A 70 53.210 16.563 -4.601 1.00 0.00 C
|
| 557 |
+
ATOM 556 OE1 GLU A 70 53.214 15.644 -5.452 1.00 0.00 O
|
| 558 |
+
ATOM 557 OE2 GLU A 70 54.163 16.767 -3.816 1.00 0.00 O
|
| 559 |
+
ATOM 558 N CYS A 71 48.156 17.107 -3.866 1.00 0.00 N
|
| 560 |
+
ATOM 559 CA CYS A 71 47.613 16.805 -2.547 1.00 0.00 C
|
| 561 |
+
ATOM 560 C CYS A 71 47.805 15.334 -2.202 1.00 0.00 C
|
| 562 |
+
ATOM 561 CB CYS A 71 46.128 17.163 -2.483 1.00 0.00 C
|
| 563 |
+
ATOM 562 O CYS A 71 47.258 14.457 -2.873 1.00 0.00 O
|
| 564 |
+
ATOM 563 SG CYS A 71 45.385 16.903 -0.858 1.00 0.00 S
|
| 565 |
+
ATOM 564 N THR A 72 48.608 15.116 -1.234 1.00 0.00 N
|
| 566 |
+
ATOM 565 CA THR A 72 48.840 13.751 -0.775 1.00 0.00 C
|
| 567 |
+
ATOM 566 C THR A 72 48.526 13.620 0.712 1.00 0.00 C
|
| 568 |
+
ATOM 567 CB THR A 72 50.293 13.313 -1.037 1.00 0.00 C
|
| 569 |
+
ATOM 568 O THR A 72 49.190 14.236 1.549 1.00 0.00 O
|
| 570 |
+
ATOM 569 CG2 THR A 72 50.497 11.845 -0.678 1.00 0.00 C
|
| 571 |
+
ATOM 570 OG1 THR A 72 50.601 13.502 -2.424 1.00 0.00 O
|
| 572 |
+
ATOM 571 N GLN A 73 47.444 12.861 0.987 1.00 0.00 N
|
| 573 |
+
ATOM 572 CA GLN A 73 47.050 12.630 2.372 1.00 0.00 C
|
| 574 |
+
ATOM 573 C GLN A 73 46.885 13.948 3.124 1.00 0.00 C
|
| 575 |
+
ATOM 574 CB GLN A 73 48.076 11.746 3.083 1.00 0.00 C
|
| 576 |
+
ATOM 575 O GLN A 73 47.443 14.123 4.209 1.00 0.00 O
|
| 577 |
+
ATOM 576 CG GLN A 73 48.156 10.330 2.527 1.00 0.00 C
|
| 578 |
+
ATOM 577 CD GLN A 73 49.116 9.448 3.304 1.00 0.00 C
|
| 579 |
+
ATOM 578 NE2 GLN A 73 48.988 8.137 3.131 1.00 0.00 N
|
| 580 |
+
ATOM 579 OE1 GLN A 73 49.966 9.941 4.051 1.00 0.00 O
|
| 581 |
+
ATOM 580 N GLY A 74 46.201 14.977 2.558 1.00 0.00 N
|
| 582 |
+
ATOM 581 CA GLY A 74 45.880 16.224 3.232 1.00 0.00 C
|
| 583 |
+
ATOM 582 C GLY A 74 47.001 17.244 3.164 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLY A 74 46.845 18.377 3.625 1.00 0.00 O
|
| 585 |
+
ATOM 584 N THR A 75 48.117 16.851 2.667 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA THR A 75 49.272 17.734 2.549 1.00 0.00 C
|
| 587 |
+
ATOM 586 C THR A 75 49.340 18.353 1.155 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB THR A 75 50.583 16.980 2.843 1.00 0.00 C
|
| 589 |
+
ATOM 588 O THR A 75 49.348 17.637 0.151 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG2 THR A 75 51.787 17.910 2.736 1.00 0.00 C
|
| 591 |
+
ATOM 590 OG1 THR A 75 50.527 16.439 4.168 1.00 0.00 O
|
| 592 |
+
ATOM 591 N LEU A 76 49.431 19.641 1.134 1.00 0.00 N
|
| 593 |
+
ATOM 592 CA LEU A 76 49.432 20.390 -0.118 1.00 0.00 C
|
| 594 |
+
ATOM 593 C LEU A 76 50.842 20.847 -0.477 1.00 0.00 C
|
| 595 |
+
ATOM 594 CB LEU A 76 48.500 21.601 -0.019 1.00 0.00 C
|
| 596 |
+
ATOM 595 O LEU A 76 51.568 21.363 0.376 1.00 0.00 O
|
| 597 |
+
ATOM 596 CG LEU A 76 47.004 21.299 0.079 1.00 0.00 C
|
| 598 |
+
ATOM 597 CD1 LEU A 76 46.247 22.526 0.577 1.00 0.00 C
|
| 599 |
+
ATOM 598 CD2 LEU A 76 46.461 20.841 -1.269 1.00 0.00 C
|
| 600 |
+
ATOM 599 N THR A 77 51.235 20.638 -1.714 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA THR A 77 52.524 21.099 -2.217 1.00 0.00 C
|
| 602 |
+
ATOM 601 C THR A 77 52.361 21.795 -3.565 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB THR A 77 53.520 19.933 -2.355 1.00 0.00 C
|
| 604 |
+
ATOM 603 O THR A 77 51.833 21.209 -4.512 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG2 THR A 77 54.883 20.428 -2.831 1.00 0.00 C
|
| 606 |
+
ATOM 605 OG1 THR A 77 53.675 19.291 -1.084 1.00 0.00 O
|
| 607 |
+
ATOM 606 N CYS A 78 52.722 23.052 -3.642 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA CYS A 78 52.818 23.773 -4.907 1.00 0.00 C
|
| 609 |
+
ATOM 608 C CYS A 78 54.059 23.349 -5.683 1.00 0.00 C
|
| 610 |
+
ATOM 609 CB CYS A 78 52.847 25.282 -4.664 1.00 0.00 C
|
| 611 |
+
ATOM 610 O CYS A 78 55.172 23.398 -5.155 1.00 0.00 O
|
| 612 |
+
ATOM 611 SG CYS A 78 51.313 25.937 -3.971 1.00 0.00 S
|
| 613 |
+
ATOM 612 N LYS A 79 53.836 23.006 -6.955 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA LYS A 79 54.923 22.400 -7.719 1.00 0.00 C
|
| 615 |
+
ATOM 614 C LYS A 79 55.906 23.458 -8.212 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB LYS A 79 54.370 21.607 -8.904 1.00 0.00 C
|
| 617 |
+
ATOM 616 O LYS A 79 55.550 24.633 -8.338 1.00 0.00 O
|
| 618 |
+
ATOM 617 CG LYS A 79 53.558 20.384 -8.505 1.00 0.00 C
|
| 619 |
+
ATOM 618 CD LYS A 79 53.183 19.541 -9.717 1.00 0.00 C
|
| 620 |
+
ATOM 619 CE LYS A 79 52.439 18.276 -9.312 1.00 0.00 C
|
| 621 |
+
ATOM 620 NZ LYS A 79 52.002 17.486 -10.502 1.00 0.00 N
|
| 622 |
+
ATOM 621 N GLY A 80 57.219 23.089 -8.480 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA GLY A 80 58.312 23.973 -8.859 1.00 0.00 C
|
| 624 |
+
ATOM 623 C GLY A 80 58.183 24.507 -10.273 1.00 0.00 C
|
| 625 |
+
ATOM 624 O GLY A 80 58.914 25.418 -10.665 1.00 0.00 O
|
| 626 |
+
ATOM 625 N ASP A 81 57.361 23.932 -11.072 1.00 0.00 N
|
| 627 |
+
ATOM 626 CA ASP A 81 57.283 24.363 -12.464 1.00 0.00 C
|
| 628 |
+
ATOM 627 C ASP A 81 56.287 25.508 -12.630 1.00 0.00 C
|
| 629 |
+
ATOM 628 CB ASP A 81 56.892 23.190 -13.368 1.00 0.00 C
|
| 630 |
+
ATOM 629 O ASP A 81 56.029 25.957 -13.749 1.00 0.00 O
|
| 631 |
+
ATOM 630 CG ASP A 81 55.561 22.567 -12.987 1.00 0.00 C
|
| 632 |
+
ATOM 631 OD1 ASP A 81 54.984 22.948 -11.945 1.00 0.00 O
|
| 633 |
+
ATOM 632 OD2 ASP A 81 55.086 21.685 -13.735 1.00 0.00 O
|
| 634 |
+
ATOM 633 N ASN A 82 55.709 25.994 -11.565 1.00 0.00 N
|
| 635 |
+
ATOM 634 CA ASN A 82 54.857 27.178 -11.616 1.00 0.00 C
|
| 636 |
+
ATOM 635 C ASN A 82 55.661 28.433 -11.941 1.00 0.00 C
|
| 637 |
+
ATOM 636 CB ASN A 82 54.105 27.355 -10.295 1.00 0.00 C
|
| 638 |
+
ATOM 637 O ASN A 82 56.761 28.623 -11.420 1.00 0.00 O
|
| 639 |
+
ATOM 638 CG ASN A 82 53.008 26.326 -10.104 1.00 0.00 C
|
| 640 |
+
ATOM 639 ND2 ASN A 82 52.796 25.909 -8.862 1.00 0.00 N
|
| 641 |
+
ATOM 640 OD1 ASN A 82 52.359 25.907 -11.066 1.00 0.00 O
|
| 642 |
+
ATOM 641 N ASN A 83 55.184 29.254 -12.915 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA ASN A 83 55.778 30.579 -13.063 1.00 0.00 C
|
| 644 |
+
ATOM 643 C ASN A 83 55.491 31.460 -11.850 1.00 0.00 C
|
| 645 |
+
ATOM 644 CB ASN A 83 55.275 31.254 -14.341 1.00 0.00 C
|
| 646 |
+
ATOM 645 O ASN A 83 54.795 31.041 -10.924 1.00 0.00 O
|
| 647 |
+
ATOM 646 CG ASN A 83 53.781 31.508 -14.317 1.00 0.00 C
|
| 648 |
+
ATOM 647 ND2 ASN A 83 53.141 31.389 -15.473 1.00 0.00 N
|
| 649 |
+
ATOM 648 OD1 ASN A 83 53.206 31.811 -13.267 1.00 0.00 O
|
| 650 |
+
ATOM 649 N ALA A 84 55.917 32.648 -11.833 1.00 0.00 N
|
| 651 |
+
ATOM 650 CA ALA A 84 55.854 33.539 -10.678 1.00 0.00 C
|
| 652 |
+
ATOM 651 C ALA A 84 54.410 33.780 -10.247 1.00 0.00 C
|
| 653 |
+
ATOM 652 CB ALA A 84 56.542 34.865 -10.990 1.00 0.00 C
|
| 654 |
+
ATOM 653 O ALA A 84 54.087 33.694 -9.061 1.00 0.00 O
|
| 655 |
+
ATOM 654 N CYS A 85 53.603 34.128 -11.192 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA CYS A 85 52.194 34.346 -10.883 1.00 0.00 C
|
| 657 |
+
ATOM 656 C CYS A 85 51.551 33.074 -10.341 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB CYS A 85 51.440 34.820 -12.125 1.00 0.00 C
|
| 659 |
+
ATOM 658 O CYS A 85 50.950 33.086 -9.266 1.00 0.00 O
|
| 660 |
+
ATOM 659 SG CYS A 85 49.663 35.016 -11.867 1.00 0.00 S
|
| 661 |
+
ATOM 660 N ALA A 86 51.674 31.958 -11.028 1.00 0.00 N
|
| 662 |
+
ATOM 661 CA ALA A 86 51.089 30.679 -10.632 1.00 0.00 C
|
| 663 |
+
ATOM 662 C ALA A 86 51.596 30.245 -9.259 1.00 0.00 C
|
| 664 |
+
ATOM 663 CB ALA A 86 51.400 29.607 -11.674 1.00 0.00 C
|
| 665 |
+
ATOM 664 O ALA A 86 50.826 29.745 -8.436 1.00 0.00 O
|
| 666 |
+
ATOM 665 N ALA A 87 52.897 30.446 -9.033 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA ALA A 87 53.482 30.079 -7.745 1.00 0.00 C
|
| 668 |
+
ATOM 667 C ALA A 87 52.871 30.899 -6.612 1.00 0.00 C
|
| 669 |
+
ATOM 668 CB ALA A 87 54.996 30.266 -7.776 1.00 0.00 C
|
| 670 |
+
ATOM 669 O ALA A 87 52.563 30.363 -5.545 1.00 0.00 O
|
| 671 |
+
ATOM 670 N SER A 88 52.713 32.206 -6.819 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA SER A 88 52.144 33.091 -5.808 1.00 0.00 C
|
| 673 |
+
ATOM 672 C SER A 88 50.694 32.726 -5.506 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB SER A 88 52.227 34.549 -6.264 1.00 0.00 C
|
| 675 |
+
ATOM 674 O SER A 88 50.301 32.634 -4.341 1.00 0.00 O
|
| 676 |
+
ATOM 675 OG SER A 88 51.800 35.423 -5.234 1.00 0.00 O
|
| 677 |
+
ATOM 676 N VAL A 89 49.911 32.436 -6.582 1.00 0.00 N
|
| 678 |
+
ATOM 677 CA VAL A 89 48.498 32.120 -6.400 1.00 0.00 C
|
| 679 |
+
ATOM 678 C VAL A 89 48.356 30.748 -5.743 1.00 0.00 C
|
| 680 |
+
ATOM 679 CB VAL A 89 47.731 32.150 -7.741 1.00 0.00 C
|
| 681 |
+
ATOM 680 O VAL A 89 47.520 30.561 -4.855 1.00 0.00 O
|
| 682 |
+
ATOM 681 CG1 VAL A 89 46.269 31.760 -7.536 1.00 0.00 C
|
| 683 |
+
ATOM 682 CG2 VAL A 89 47.835 33.532 -8.383 1.00 0.00 C
|
| 684 |
+
ATOM 683 N CYS A 90 49.223 29.775 -6.193 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA CYS A 90 49.232 28.463 -5.556 1.00 0.00 C
|
| 686 |
+
ATOM 685 C CYS A 90 49.504 28.584 -4.061 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB CYS A 90 50.282 27.561 -6.203 1.00 0.00 C
|
| 688 |
+
ATOM 687 O CYS A 90 48.816 27.963 -3.249 1.00 0.00 O
|
| 689 |
+
ATOM 688 SG CYS A 90 50.166 25.830 -5.696 1.00 0.00 S
|
| 690 |
+
ATOM 689 N ASP A 91 50.480 29.406 -3.669 1.00 0.00 N
|
| 691 |
+
ATOM 690 CA ASP A 91 50.848 29.550 -2.263 1.00 0.00 C
|
| 692 |
+
ATOM 691 C ASP A 91 49.737 30.241 -1.474 1.00 0.00 C
|
| 693 |
+
ATOM 692 CB ASP A 91 52.155 30.334 -2.129 1.00 0.00 C
|
| 694 |
+
ATOM 693 O ASP A 91 49.467 29.881 -0.327 1.00 0.00 O
|
| 695 |
+
ATOM 694 CG ASP A 91 52.811 30.161 -0.770 1.00 0.00 C
|
| 696 |
+
ATOM 695 OD1 ASP A 91 52.846 29.025 -0.250 1.00 0.00 O
|
| 697 |
+
ATOM 696 OD2 ASP A 91 53.296 31.171 -0.215 1.00 0.00 O
|
| 698 |
+
ATOM 697 N CYS A 92 49.106 31.213 -2.081 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA CYS A 92 47.971 31.860 -1.432 1.00 0.00 C
|
| 700 |
+
ATOM 699 C CYS A 92 46.881 30.846 -1.105 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB CYS A 92 47.404 32.964 -2.322 1.00 0.00 C
|
| 702 |
+
ATOM 701 O CYS A 92 46.369 30.818 0.016 1.00 0.00 O
|
| 703 |
+
ATOM 702 SG CYS A 92 48.473 34.413 -2.456 1.00 0.00 S
|
| 704 |
+
ATOM 703 N ASP A 93 46.562 30.018 -2.038 1.00 0.00 N
|
| 705 |
+
ATOM 704 CA ASP A 93 45.489 29.040 -1.892 1.00 0.00 C
|
| 706 |
+
ATOM 705 C ASP A 93 45.880 27.940 -0.908 1.00 0.00 C
|
| 707 |
+
ATOM 706 CB ASP A 93 45.131 28.428 -3.248 1.00 0.00 C
|
| 708 |
+
ATOM 707 O ASP A 93 45.067 27.523 -0.080 1.00 0.00 O
|
| 709 |
+
ATOM 708 CG ASP A 93 44.375 29.388 -4.151 1.00 0.00 C
|
| 710 |
+
ATOM 709 OD1 ASP A 93 44.013 30.495 -3.696 1.00 0.00 O
|
| 711 |
+
ATOM 710 OD2 ASP A 93 44.135 29.032 -5.324 1.00 0.00 O
|
| 712 |
+
ATOM 711 N ARG A 94 47.083 27.476 -1.050 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA ARG A 94 47.597 26.460 -0.137 1.00 0.00 C
|
| 714 |
+
ATOM 713 C ARG A 94 47.525 26.938 1.310 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB ARG A 94 49.038 26.093 -0.497 1.00 0.00 C
|
| 716 |
+
ATOM 715 O ARG A 94 46.998 26.236 2.176 1.00 0.00 O
|
| 717 |
+
ATOM 716 CG ARG A 94 49.660 25.059 0.428 1.00 0.00 C
|
| 718 |
+
ATOM 717 CD ARG A 94 51.116 24.790 0.077 1.00 0.00 C
|
| 719 |
+
ATOM 718 NE ARG A 94 51.978 25.906 0.458 1.00 0.00 N
|
| 720 |
+
ATOM 719 NH1 ARG A 94 52.186 25.260 2.665 1.00 0.00 N
|
| 721 |
+
ATOM 720 NH2 ARG A 94 53.240 27.152 1.915 1.00 0.00 N
|
| 722 |
+
ATOM 721 CZ ARG A 94 52.466 26.103 1.679 1.00 0.00 C
|
| 723 |
+
ATOM 722 N LEU A 95 47.990 28.169 1.599 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA LEU A 95 47.992 28.718 2.951 1.00 0.00 C
|
| 725 |
+
ATOM 724 C LEU A 95 46.568 28.926 3.454 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB LEU A 95 48.758 30.042 2.991 1.00 0.00 C
|
| 727 |
+
ATOM 726 O LEU A 95 46.276 28.675 4.627 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG LEU A 95 50.278 29.951 2.838 1.00 0.00 C
|
| 729 |
+
ATOM 728 CD1 LEU A 95 50.883 31.345 2.721 1.00 0.00 C
|
| 730 |
+
ATOM 729 CD2 LEU A 95 50.889 29.193 4.012 1.00 0.00 C
|
| 731 |
+
ATOM 730 N ALA A 96 45.718 29.320 2.570 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA ALA A 96 44.327 29.511 2.972 1.00 0.00 C
|
| 733 |
+
ATOM 732 C ALA A 96 43.673 28.180 3.333 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB ALA A 96 43.542 30.202 1.860 1.00 0.00 C
|
| 735 |
+
ATOM 734 O ALA A 96 42.979 28.076 4.346 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ALA A 97 43.874 27.151 2.505 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ALA A 97 43.279 25.839 2.754 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ALA A 97 43.758 25.263 4.082 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ALA A 97 43.607 24.881 1.611 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ALA A 97 42.968 24.696 4.841 1.00 0.00 O
|
| 741 |
+
ATOM 740 N ILE A 98 45.051 25.418 4.395 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA ILE A 98 45.624 24.960 5.656 1.00 0.00 C
|
| 743 |
+
ATOM 742 C ILE A 98 45.028 25.759 6.813 1.00 0.00 C
|
| 744 |
+
ATOM 743 CB ILE A 98 47.164 25.084 5.655 1.00 0.00 C
|
| 745 |
+
ATOM 744 O ILE A 98 44.697 25.196 7.859 1.00 0.00 O
|
| 746 |
+
ATOM 745 CG1 ILE A 98 47.780 24.078 4.677 1.00 0.00 C
|
| 747 |
+
ATOM 746 CG2 ILE A 98 47.722 24.886 7.068 1.00 0.00 C
|
| 748 |
+
ATOM 747 CD1 ILE A 98 49.252 24.327 4.378 1.00 0.00 C
|
| 749 |
+
ATOM 748 N CYS A 99 44.841 27.041 6.615 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA CYS A 99 44.244 27.899 7.633 1.00 0.00 C
|
| 751 |
+
ATOM 750 C CYS A 99 42.809 27.478 7.926 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB CYS A 99 44.277 29.360 7.188 1.00 0.00 C
|
| 753 |
+
ATOM 752 O CYS A 99 42.409 27.388 9.088 1.00 0.00 O
|
| 754 |
+
ATOM 753 SG CYS A 99 43.699 30.518 8.448 1.00 0.00 S
|
| 755 |
+
ATOM 754 N PHE A 100 42.028 27.179 6.887 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PHE A 100 40.655 26.717 7.045 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PHE A 100 40.605 25.440 7.875 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PHE A 100 40.004 26.480 5.678 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PHE A 100 39.732 25.282 8.731 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PHE A 100 39.720 27.745 4.914 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD1 PHE A 100 40.115 28.979 5.415 1.00 0.00 C
|
| 762 |
+
ATOM 761 CD2 PHE A 100 39.056 27.699 3.696 1.00 0.00 C
|
| 763 |
+
ATOM 762 CE1 PHE A 100 39.853 30.151 4.709 1.00 0.00 C
|
| 764 |
+
ATOM 763 CE2 PHE A 100 38.789 28.866 2.986 1.00 0.00 C
|
| 765 |
+
ATOM 764 CZ PHE A 100 39.188 30.092 3.494 1.00 0.00 C
|
| 766 |
+
ATOM 765 N ALA A 101 41.549 24.558 7.598 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ALA A 101 41.594 23.281 8.307 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ALA A 101 41.906 23.486 9.787 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ALA A 101 42.630 22.356 7.671 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ALA A 101 41.506 22.678 10.629 1.00 0.00 O
|
| 771 |
+
ATOM 770 N GLY A 102 42.555 24.588 10.112 1.00 0.00 N
|
| 772 |
+
ATOM 771 CA GLY A 102 42.987 24.826 11.480 1.00 0.00 C
|
| 773 |
+
ATOM 772 C GLY A 102 42.072 25.767 12.240 1.00 0.00 C
|
| 774 |
+
ATOM 773 O GLY A 102 42.340 26.105 13.395 1.00 0.00 O
|
| 775 |
+
ATOM 774 N ALA A 103 41.035 26.261 11.625 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA ALA A 103 40.135 27.218 12.262 1.00 0.00 C
|
| 777 |
+
ATOM 776 C ALA A 103 38.760 26.602 12.503 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB ALA A 103 40.007 28.478 11.408 1.00 0.00 C
|
| 779 |
+
ATOM 778 O ALA A 103 38.216 25.920 11.630 1.00 0.00 O
|
| 780 |
+
ATOM 779 N PRO A 104 38.265 26.814 13.681 1.00 0.00 N
|
| 781 |
+
ATOM 780 CA PRO A 104 36.915 26.296 13.918 1.00 0.00 C
|
| 782 |
+
ATOM 781 C PRO A 104 35.863 26.960 13.032 1.00 0.00 C
|
| 783 |
+
ATOM 782 CB PRO A 104 36.668 26.618 15.394 1.00 0.00 C
|
| 784 |
+
ATOM 783 O PRO A 104 35.943 28.161 12.767 1.00 0.00 O
|
| 785 |
+
ATOM 784 CG PRO A 104 37.578 27.765 15.692 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD PRO A 104 38.760 27.689 14.768 1.00 0.00 C
|
| 787 |
+
ATOM 786 N TYR A 105 34.956 26.147 12.598 1.00 0.00 N
|
| 788 |
+
ATOM 787 CA TYR A 105 33.811 26.646 11.843 1.00 0.00 C
|
| 789 |
+
ATOM 788 C TYR A 105 32.664 27.016 12.775 1.00 0.00 C
|
| 790 |
+
ATOM 789 CB TYR A 105 33.342 25.602 10.826 1.00 0.00 C
|
| 791 |
+
ATOM 790 O TYR A 105 32.296 26.237 13.657 1.00 0.00 O
|
| 792 |
+
ATOM 791 CG TYR A 105 32.266 26.103 9.894 1.00 0.00 C
|
| 793 |
+
ATOM 792 CD1 TYR A 105 32.585 26.594 8.629 1.00 0.00 C
|
| 794 |
+
ATOM 793 CD2 TYR A 105 30.929 26.088 10.275 1.00 0.00 C
|
| 795 |
+
ATOM 794 CE1 TYR A 105 31.597 27.060 7.769 1.00 0.00 C
|
| 796 |
+
ATOM 795 CE2 TYR A 105 29.932 26.552 9.422 1.00 0.00 C
|
| 797 |
+
ATOM 796 OH TYR A 105 29.293 27.493 7.323 1.00 0.00 O
|
| 798 |
+
ATOM 797 CZ TYR A 105 30.276 27.034 8.172 1.00 0.00 C
|
| 799 |
+
ATOM 798 N ASN A 106 32.059 28.162 12.621 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA ASN A 106 30.904 28.662 13.359 1.00 0.00 C
|
| 801 |
+
ATOM 800 C ASN A 106 29.700 28.870 12.443 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB ASN A 106 31.252 29.963 14.084 1.00 0.00 C
|
| 803 |
+
ATOM 802 O ASN A 106 29.691 29.792 11.625 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG ASN A 106 30.130 30.451 14.979 1.00 0.00 C
|
| 805 |
+
ATOM 804 ND2 ASN A 106 30.426 31.435 15.819 1.00 0.00 N
|
| 806 |
+
ATOM 805 OD1 ASN A 106 29.006 29.946 14.917 1.00 0.00 O
|
| 807 |
+
ATOM 806 N ASP A 107 28.678 28.063 12.616 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA ASP A 107 27.491 28.130 11.771 1.00 0.00 C
|
| 809 |
+
ATOM 808 C ASP A 107 26.843 29.511 11.843 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB ASP A 107 26.481 27.054 12.175 1.00 0.00 C
|
| 811 |
+
ATOM 810 O ASP A 107 26.185 29.944 10.894 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG ASP A 107 26.889 25.660 11.730 1.00 0.00 C
|
| 813 |
+
ATOM 812 OD1 ASP A 107 27.618 25.530 10.724 1.00 0.00 O
|
| 814 |
+
ATOM 813 OD2 ASP A 107 26.475 24.684 12.392 1.00 0.00 O
|
| 815 |
+
ATOM 814 N ASP A 108 27.036 30.209 12.952 1.00 0.00 N
|
| 816 |
+
ATOM 815 CA ASP A 108 26.430 31.522 13.151 1.00 0.00 C
|
| 817 |
+
ATOM 816 C ASP A 108 27.063 32.564 12.230 1.00 0.00 C
|
| 818 |
+
ATOM 817 CB ASP A 108 26.563 31.960 14.610 1.00 0.00 C
|
| 819 |
+
ATOM 818 O ASP A 108 26.504 33.645 12.032 1.00 0.00 O
|
| 820 |
+
ATOM 819 CG ASP A 108 25.699 31.142 15.555 1.00 0.00 C
|
| 821 |
+
ATOM 820 OD1 ASP A 108 24.705 30.535 15.102 1.00 0.00 O
|
| 822 |
+
ATOM 821 OD2 ASP A 108 26.014 31.109 16.765 1.00 0.00 O
|
| 823 |
+
ATOM 822 N ASN A 109 28.183 32.226 11.689 1.00 0.00 N
|
| 824 |
+
ATOM 823 CA ASN A 109 28.901 33.189 10.861 1.00 0.00 C
|
| 825 |
+
ATOM 824 C ASN A 109 28.724 32.894 9.374 1.00 0.00 C
|
| 826 |
+
ATOM 825 CB ASN A 109 30.388 33.206 11.226 1.00 0.00 C
|
| 827 |
+
ATOM 826 O ASN A 109 29.342 33.544 8.529 1.00 0.00 O
|
| 828 |
+
ATOM 827 CG ASN A 109 30.649 33.836 12.579 1.00 0.00 C
|
| 829 |
+
ATOM 828 ND2 ASN A 109 31.749 33.446 13.212 1.00 0.00 N
|
| 830 |
+
ATOM 829 OD1 ASN A 109 29.869 34.666 13.053 1.00 0.00 O
|
| 831 |
+
ATOM 830 N TYR A 110 27.927 31.891 9.092 1.00 0.00 N
|
| 832 |
+
ATOM 831 CA TYR A 110 27.596 31.577 7.706 1.00 0.00 C
|
| 833 |
+
ATOM 832 C TYR A 110 26.438 32.438 7.215 1.00 0.00 C
|
| 834 |
+
ATOM 833 CB TYR A 110 27.242 30.094 7.560 1.00 0.00 C
|
| 835 |
+
ATOM 834 O TYR A 110 25.414 32.558 7.891 1.00 0.00 O
|
| 836 |
+
ATOM 835 CG TYR A 110 26.859 29.697 6.156 1.00 0.00 C
|
| 837 |
+
ATOM 836 CD1 TYR A 110 27.831 29.488 5.180 1.00 0.00 C
|
| 838 |
+
ATOM 837 CD2 TYR A 110 25.525 29.532 5.799 1.00 0.00 C
|
| 839 |
+
ATOM 838 CE1 TYR A 110 27.483 29.123 3.884 1.00 0.00 C
|
| 840 |
+
ATOM 839 CE2 TYR A 110 25.165 29.168 4.506 1.00 0.00 C
|
| 841 |
+
ATOM 840 OH TYR A 110 25.799 28.605 2.275 1.00 0.00 O
|
| 842 |
+
ATOM 841 CZ TYR A 110 26.150 28.965 3.557 1.00 0.00 C
|
| 843 |
+
ATOM 842 N ASN A 111 26.589 32.962 6.043 1.00 0.00 N
|
| 844 |
+
ATOM 843 CA ASN A 111 25.538 33.728 5.380 1.00 0.00 C
|
| 845 |
+
ATOM 844 C ASN A 111 25.007 34.843 6.277 1.00 0.00 C
|
| 846 |
+
ATOM 845 CB ASN A 111 24.397 32.808 4.943 1.00 0.00 C
|
| 847 |
+
ATOM 846 O ASN A 111 23.795 34.985 6.445 1.00 0.00 O
|
| 848 |
+
ATOM 847 CG ASN A 111 23.497 33.447 3.903 1.00 0.00 C
|
| 849 |
+
ATOM 848 ND2 ASN A 111 22.256 32.981 3.827 1.00 0.00 N
|
| 850 |
+
ATOM 849 OD1 ASN A 111 23.914 34.350 3.174 1.00 0.00 O
|
| 851 |
+
ATOM 850 N ILE A 112 25.995 35.643 6.918 1.00 0.00 N
|
| 852 |
+
ATOM 851 CA ILE A 112 25.624 36.718 7.832 1.00 0.00 C
|
| 853 |
+
ATOM 852 C ILE A 112 25.225 37.958 7.036 1.00 0.00 C
|
| 854 |
+
ATOM 853 CB ILE A 112 26.775 37.054 8.806 1.00 0.00 C
|
| 855 |
+
ATOM 854 O ILE A 112 25.483 38.041 5.833 1.00 0.00 O
|
| 856 |
+
ATOM 855 CG1 ILE A 112 27.997 37.566 8.033 1.00 0.00 C
|
| 857 |
+
ATOM 856 CG2 ILE A 112 27.136 35.832 9.657 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD1 ILE A 112 29.131 38.054 8.923 1.00 0.00 C
|
| 859 |
+
ATOM 858 N ASP A 113 24.443 38.790 7.705 1.00 0.00 N
|
| 860 |
+
ATOM 859 CA ASP A 113 24.133 40.094 7.127 1.00 0.00 C
|
| 861 |
+
ATOM 860 C ASP A 113 25.386 40.960 7.018 1.00 0.00 C
|
| 862 |
+
ATOM 861 CB ASP A 113 23.070 40.812 7.962 1.00 0.00 C
|
| 863 |
+
ATOM 862 O ASP A 113 25.845 41.524 8.012 1.00 0.00 O
|
| 864 |
+
ATOM 863 CG ASP A 113 22.598 42.111 7.332 1.00 0.00 C
|
| 865 |
+
ATOM 864 OD1 ASP A 113 23.311 42.663 6.466 1.00 0.00 O
|
| 866 |
+
ATOM 865 OD2 ASP A 113 21.505 42.588 7.706 1.00 0.00 O
|
| 867 |
+
ATOM 866 N LEU A 114 25.870 41.068 5.874 1.00 0.00 N
|
| 868 |
+
ATOM 867 CA LEU A 114 27.141 41.752 5.665 1.00 0.00 C
|
| 869 |
+
ATOM 868 C LEU A 114 27.033 43.225 6.045 1.00 0.00 C
|
| 870 |
+
ATOM 869 CB LEU A 114 27.587 41.620 4.206 1.00 0.00 C
|
| 871 |
+
ATOM 870 O LEU A 114 27.965 43.792 6.621 1.00 0.00 O
|
| 872 |
+
ATOM 871 CG LEU A 114 27.926 40.208 3.726 1.00 0.00 C
|
| 873 |
+
ATOM 872 CD1 LEU A 114 28.322 40.229 2.254 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD2 LEU A 114 29.040 39.606 4.577 1.00 0.00 C
|
| 875 |
+
ATOM 874 N LYS A 115 25.933 43.826 5.664 1.00 0.00 N
|
| 876 |
+
ATOM 875 CA LYS A 115 25.746 45.241 5.965 1.00 0.00 C
|
| 877 |
+
ATOM 876 C LYS A 115 25.744 45.487 7.471 1.00 0.00 C
|
| 878 |
+
ATOM 877 CB LYS A 115 24.443 45.753 5.349 1.00 0.00 C
|
| 879 |
+
ATOM 878 O LYS A 115 26.303 46.480 7.944 1.00 0.00 O
|
| 880 |
+
ATOM 879 CG LYS A 115 24.287 47.266 5.401 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD LYS A 115 23.028 47.723 4.673 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE LYS A 115 22.850 49.233 4.759 1.00 0.00 C
|
| 883 |
+
ATOM 882 NZ LYS A 115 21.629 49.688 4.028 1.00 0.00 N
|
| 884 |
+
ATOM 883 N ALA A 116 25.166 44.560 8.154 1.00 0.00 N
|
| 885 |
+
ATOM 884 CA ALA A 116 25.036 44.724 9.600 1.00 0.00 C
|
| 886 |
+
ATOM 885 C ALA A 116 26.323 44.326 10.315 1.00 0.00 C
|
| 887 |
+
ATOM 886 CB ALA A 116 23.863 43.899 10.124 1.00 0.00 C
|
| 888 |
+
ATOM 887 O ALA A 116 26.689 44.926 11.327 1.00 0.00 O
|
| 889 |
+
ATOM 888 N ARG A 117 27.095 43.370 9.748 1.00 0.00 N
|
| 890 |
+
ATOM 889 CA ARG A 117 28.176 42.791 10.539 1.00 0.00 C
|
| 891 |
+
ATOM 890 C ARG A 117 29.536 43.238 10.017 1.00 0.00 C
|
| 892 |
+
ATOM 891 CB ARG A 117 28.088 41.263 10.532 1.00 0.00 C
|
| 893 |
+
ATOM 892 O ARG A 117 30.539 43.154 10.729 1.00 0.00 O
|
| 894 |
+
ATOM 893 CG ARG A 117 26.821 40.716 11.170 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD ARG A 117 26.798 40.955 12.673 1.00 0.00 C
|
| 896 |
+
ATOM 895 NE ARG A 117 27.881 40.246 13.349 1.00 0.00 N
|
| 897 |
+
ATOM 896 NH1 ARG A 117 26.491 38.928 14.639 1.00 0.00 N
|
| 898 |
+
ATOM 897 NH2 ARG A 117 28.768 38.720 14.818 1.00 0.00 N
|
| 899 |
+
ATOM 898 CZ ARG A 117 27.711 39.299 14.267 1.00 0.00 C
|
| 900 |
+
ATOM 899 N CYS A 118 29.693 43.619 8.705 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA CYS A 118 31.011 43.761 8.096 1.00 0.00 C
|
| 902 |
+
ATOM 901 C CYS A 118 31.276 45.209 7.702 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB CYS A 118 31.134 42.858 6.869 1.00 0.00 C
|
| 904 |
+
ATOM 903 O CYS A 118 32.249 45.498 7.003 1.00 0.00 O
|
| 905 |
+
ATOM 904 SG CYS A 118 30.885 41.105 7.226 1.00 0.00 S
|
| 906 |
+
ATOM 905 N ASN A 119 30.555 46.159 8.329 1.00 0.00 N
|
| 907 |
+
ATOM 906 CA ASN A 119 30.822 47.576 8.099 1.00 0.00 C
|
| 908 |
+
ATOM 907 C ASN A 119 31.690 48.169 9.205 1.00 0.00 C
|
| 909 |
+
ATOM 908 CB ASN A 119 29.511 48.355 7.976 1.00 0.00 C
|
| 910 |
+
ATOM 909 O ASN A 119 31.616 47.738 10.358 1.00 0.00 O
|
| 911 |
+
ATOM 910 CG ASN A 119 28.764 48.044 6.694 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND2 ASN A 119 27.444 48.177 6.730 1.00 0.00 N
|
| 913 |
+
ATOM 912 OD1 ASN A 119 29.369 47.686 5.680 1.00 0.00 O
|
| 914 |
+
ATOM 913 OXT ASN A 119 32.137 48.917 8.367 1.00 0.00 O
|
| 915 |
+
TER 914 ASN A 119
|
| 916 |
+
CONECT 96 563
|
| 917 |
+
CONECT 213 904
|
| 918 |
+
CONECT 231 338
|
| 919 |
+
CONECT 332 753
|
| 920 |
+
CONECT 338 231
|
| 921 |
+
CONECT 386 702
|
| 922 |
+
CONECT 461 659
|
| 923 |
+
CONECT 563 96
|
| 924 |
+
CONECT 611 688
|
| 925 |
+
CONECT 659 461
|
| 926 |
+
CONECT 688 611
|
| 927 |
+
CONECT 702 386
|
| 928 |
+
CONECT 753 332
|
| 929 |
+
CONECT 904 213
|
| 930 |
+
END
|
1t37/1t37_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t4s/1t4s_ligand.mol2
ADDED
|
@@ -0,0 +1,53 @@
|
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|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1t4s_ligand
|
| 7 |
+
19 18 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 0.7320 45.3470 -8.5190 N.4 1 VAL 0.2329
|
| 14 |
+
2 CA 0.3340 44.7360 -9.7660 C.3 1 VAL 0.0307
|
| 15 |
+
3 C 0.9670 45.5810 -10.9400 C.2 1 VAL 0.0847
|
| 16 |
+
4 O 0.0940 46.1250 -11.8210 O.co2 1 VAL -0.5642
|
| 17 |
+
5 CB -1.2180 44.3770 -9.7090 C.3 1 VAL 0.0084
|
| 18 |
+
6 CG1 -2.0690 44.8630 -10.8980 C.3 1 VAL -0.0559
|
| 19 |
+
7 CG2 -1.3740 42.8760 -9.5690 C.3 1 VAL -0.0559
|
| 20 |
+
8 OXT 2.1670 45.7960 -11.0610 O.co2 1 VAL -0.5642
|
| 21 |
+
9 H1 1.7134 45.5743 -8.5544 H 1 VAL 0.2010
|
| 22 |
+
10 H2 0.5631 44.7044 -7.7610 H 1 VAL 0.2010
|
| 23 |
+
11 H3 0.1973 46.1887 -8.3715 H 1 VAL 0.2010
|
| 24 |
+
12 H4 0.8365 43.7593 -9.8253 H 1 VAL 0.1027
|
| 25 |
+
13 H5 -1.6255 44.8541 -8.8055 H 1 VAL 0.0369
|
| 26 |
+
14 H6 -3.1155 44.5588 -10.7485 H 1 VAL 0.0235
|
| 27 |
+
15 H7 -1.6871 44.4177 -11.8285 H 1 VAL 0.0235
|
| 28 |
+
16 H8 -2.0121 45.9594 -10.9658 H 1 VAL 0.0235
|
| 29 |
+
17 H9 -0.7687 42.5220 -8.7215 H 1 VAL 0.0235
|
| 30 |
+
18 H10 -1.0346 42.3843 -10.4926 H 1 VAL 0.0235
|
| 31 |
+
19 H11 -2.4318 42.6323 -9.3912 H 1 VAL 0.0235
|
| 32 |
+
@<TRIPOS>BOND
|
| 33 |
+
1 1 2 1
|
| 34 |
+
2 2 3 1
|
| 35 |
+
3 2 5 1
|
| 36 |
+
4 3 4 ar
|
| 37 |
+
5 3 8 ar
|
| 38 |
+
6 5 6 1
|
| 39 |
+
7 5 7 1
|
| 40 |
+
8 1 9 1
|
| 41 |
+
9 1 10 1
|
| 42 |
+
10 1 11 1
|
| 43 |
+
11 2 12 1
|
| 44 |
+
12 5 13 1
|
| 45 |
+
13 6 14 1
|
| 46 |
+
14 6 15 1
|
| 47 |
+
15 6 16 1
|
| 48 |
+
16 7 17 1
|
| 49 |
+
17 7 18 1
|
| 50 |
+
18 7 19 1
|
| 51 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 52 |
+
1 VAL 1
|
| 53 |
+
|
1t4s/1t4s_ligand.sdf
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1t4s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
20 19 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
0.7320 45.3470 -8.5190 N 0 3 0 0 0
|
| 6 |
+
0.3340 44.7360 -9.7660 C 0 0 0 0 0
|
| 7 |
+
0.9670 45.5810 -10.9400 C 0 0 0 0 0
|
| 8 |
+
0.0940 46.1250 -11.8210 O 0 0 0 0 0
|
| 9 |
+
-1.2180 44.3770 -9.7090 C 0 0 0 0 0
|
| 10 |
+
-2.0690 44.8630 -10.8980 C 0 0 0 0 0
|
| 11 |
+
-1.3740 42.8760 -9.5690 C 0 0 0 0 0
|
| 12 |
+
2.1670 45.7960 -11.0610 O 0 0 0 0 0
|
| 13 |
+
1.7252 45.5765 -8.5560 H 0 0 0 0 0
|
| 14 |
+
0.1903 46.1985 -8.3708 H 0 0 0 0 0
|
| 15 |
+
0.5606 44.6959 -7.7528 H 0 0 0 0 0
|
| 16 |
+
0.7359 43.7449 -9.9762 H 0 0 0 0 0
|
| 17 |
+
-0.7994 45.8619 -11.5883 H 0 0 0 0 0
|
| 18 |
+
-1.6025 44.9200 -8.8456 H 0 0 0 0 0
|
| 19 |
+
-1.7306 44.3717 -11.8102 H 0 0 0 0 0
|
| 20 |
+
-3.1157 44.6175 -10.7184 H 0 0 0 0 0
|
| 21 |
+
-1.9606 45.9425 -11.0035 H 0 0 0 0 0
|
| 22 |
+
-2.4225 42.6358 -9.3929 H 0 0 0 0 0
|
| 23 |
+
-1.0374 42.3900 -10.4848 H 0 0 0 0 0
|
| 24 |
+
-0.7738 42.5264 -8.7289 H 0 0 0 0 0
|
| 25 |
+
1 2 1 0 0 0
|
| 26 |
+
2 3 1 0 0 0
|
| 27 |
+
2 5 1 0 0 0
|
| 28 |
+
3 4 1 0 0 0
|
| 29 |
+
3 8 2 0 0 0
|
| 30 |
+
5 6 1 0 0 0
|
| 31 |
+
5 7 1 0 0 0
|
| 32 |
+
1 9 1 0 0 0
|
| 33 |
+
1 10 1 0 0 0
|
| 34 |
+
1 11 1 0 0 0
|
| 35 |
+
2 12 1 0 0 0
|
| 36 |
+
4 13 1 0 0 0
|
| 37 |
+
5 14 1 0 0 0
|
| 38 |
+
6 15 1 0 0 0
|
| 39 |
+
6 16 1 0 0 0
|
| 40 |
+
6 17 1 0 0 0
|
| 41 |
+
7 18 1 0 0 0
|
| 42 |
+
7 19 1 0 0 0
|
| 43 |
+
7 20 1 0 0 0
|
| 44 |
+
M END
|
| 45 |
+
$$$$
|
1t4s/1t4s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t4s/1t4s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|