Add batch 33
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1g36/1g36_ligand.mol2 +136 -0
- 1g36/1g36_ligand.sdf +124 -0
- 1g36/1g36_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g36/1g36_protein_processed_fix.pdb +0 -0
- 1gx8/1gx8_ligand.mol2 +118 -0
- 1gx8/1gx8_ligand.sdf +108 -0
- 1gx8/1gx8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1gx8/1gx8_protein_processed_fix.pdb +0 -0
- 1m5c/1m5c_ligand.mol2 +56 -0
- 1m5c/1m5c_ligand.sdf +48 -0
- 1m5c/1m5c_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1m5c/1m5c_protein_processed_fix.pdb +0 -0
- 1qbr/1qbr_ligand.mol2 +206 -0
- 1qbr/1qbr_ligand.sdf +196 -0
- 1qbr/1qbr_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qbr/1qbr_protein_processed_fix.pdb +0 -0
- 1qft/1qft_ligand.mol2 +52 -0
- 1qft/1qft_ligand.sdf +40 -0
- 1qft/1qft_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qft/1qft_protein_processed_fix.pdb +0 -0
- 1ulg/1ulg_ligand.mol2 +119 -0
- 1ulg/1ulg_ligand.sdf +109 -0
- 1ulg/1ulg_protein_esmfold_aligned_tr_fix.pdb +1191 -0
- 1ulg/1ulg_protein_processed_fix.pdb +0 -0
- 2aa6/2aa6_ligand.mol2 +125 -0
- 2aa6/2aa6_ligand.sdf +115 -0
- 2aa6/2aa6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2aa6/2aa6_protein_processed_fix.pdb +0 -0
- 2ayp/2ayp_ligand.mol2 +101 -0
- 2ayp/2ayp_ligand.sdf +89 -0
- 2ayp/2ayp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ayp/2ayp_protein_processed_fix.pdb +0 -0
- 2b1v/2b1v_ligand.mol2 +96 -0
- 2b1v/2b1v_ligand.sdf +86 -0
- 2b1v/2b1v_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2b1v/2b1v_protein_processed_fix.pdb +0 -0
- 2bq6/2bq6_ligand.mol2 +150 -0
- 2bq6/2bq6_ligand.sdf +140 -0
- 2bq6/2bq6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2bq6/2bq6_protein_processed_fix.pdb +0 -0
- 2cmo/2cmo_ligand.mol2 +147 -0
- 2cmo/2cmo_ligand.sdf +139 -0
- 2cmo/2cmo_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2cmo/2cmo_protein_processed_fix.pdb +0 -0
- 2e1w/2e1w_ligand.mol2 +108 -0
- 2e1w/2e1w_ligand.sdf +98 -0
- 2e1w/2e1w_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2e1w/2e1w_protein_processed_fix.pdb +0 -0
- 2hiw/2hiw_ligand.mol2 +123 -0
- 2hiw/2hiw_ligand.sdf +113 -0
1g36/1g36_ligand.mol2
ADDED
|
@@ -0,0 +1,136 @@
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g36_ligand
|
| 7 |
+
58 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -4.9860 10.0710 19.7450 N.pl3 1 R11 -0.2736
|
| 14 |
+
2 N2 -3.0700 10.7130 18.9520 N.pl3 1 R11 -0.2736
|
| 15 |
+
3 C1 -3.7400 9.7130 19.4910 C.cat 1 R11 0.2283
|
| 16 |
+
4 C2 -3.2070 8.4440 19.7760 C.ar 1 R11 0.0122
|
| 17 |
+
5 C3 -3.9640 7.4750 20.5100 C.ar 1 R11 -0.0685
|
| 18 |
+
6 C4 -3.4470 6.2010 20.7980 C.ar 1 R11 -0.0444
|
| 19 |
+
7 C5 -2.1490 5.8380 20.3660 C.ar 1 R11 0.0402
|
| 20 |
+
8 C6 -1.3710 6.7640 19.6430 C.ar 1 R11 -0.0444
|
| 21 |
+
9 C7 -1.8850 8.0480 19.3490 C.ar 1 R11 -0.0685
|
| 22 |
+
10 N -1.5970 4.5330 20.6480 N.pl3 1 R11 -0.3032
|
| 23 |
+
11 C -2.1230 3.5250 21.6060 C.3 1 R11 0.1059
|
| 24 |
+
12 N3 -3.4270 4.3970 23.5810 N.2 1 R11 -0.3189
|
| 25 |
+
13 C8 -2.1870 3.9840 23.0760 C.2 1 R11 0.1434
|
| 26 |
+
14 N9 -1.0320 3.9980 23.8960 N.pl3 1 R11 -0.2369
|
| 27 |
+
15 C3A -1.6310 4.4960 25.0630 C.ar 1 R11 0.0749
|
| 28 |
+
16 C7A -3.0500 4.7310 24.8590 C.ar 1 R11 0.0139
|
| 29 |
+
17 C10 -1.0430 4.7800 26.3400 C.ar 1 R11 -0.0469
|
| 30 |
+
18 C11 -1.8560 5.2960 27.3730 C.ar 1 R11 -0.0713
|
| 31 |
+
19 C12 -3.2480 5.5260 27.1690 C.ar 1 R11 -0.0308
|
| 32 |
+
20 C13 -3.8570 5.2470 25.9170 C.ar 1 R11 -0.0626
|
| 33 |
+
21 C14 0.3830 3.6160 23.5990 C.3 1 R11 0.0452
|
| 34 |
+
22 C9 -4.0940 6.0890 28.3030 C.3 1 R11 0.0847
|
| 35 |
+
23 N4 -3.5880 5.7900 29.6780 N.pl3 1 R11 -0.2226
|
| 36 |
+
24 C15 -3.7200 4.6490 30.5010 C.2 1 R11 0.1216
|
| 37 |
+
25 N16 -3.1510 4.5890 31.7810 N.2 1 R11 -0.3180
|
| 38 |
+
26 C17 -2.5770 5.8610 31.7920 C.ar 1 R11 0.0210
|
| 39 |
+
27 C18 -2.8350 6.5760 30.5580 C.ar 1 R11 0.0830
|
| 40 |
+
28 C19 -1.8290 6.4820 32.8450 C.ar 1 R11 -0.0656
|
| 41 |
+
29 C20 -1.3370 7.7950 32.6450 C.ar 1 R11 -0.0786
|
| 42 |
+
30 C21 -1.5780 8.4960 31.4380 C.ar 1 R11 -0.0766
|
| 43 |
+
31 C22 -2.3250 7.9050 30.3870 C.ar 1 R11 -0.0419
|
| 44 |
+
32 C23 -4.4810 3.4100 30.0230 C.3 1 R11 0.0185
|
| 45 |
+
33 H1 -5.3075 11.0204 19.5082 H 1 R11 0.3179
|
| 46 |
+
34 H2 -5.6360 9.4007 20.1799 H 1 R11 0.3179
|
| 47 |
+
35 H3 -2.0800 10.5906 18.6955 H 1 R11 0.3179
|
| 48 |
+
36 H4 -3.5368 11.6163 18.7876 H 1 R11 0.3179
|
| 49 |
+
37 H5 -4.9604 7.7309 20.8517 H 1 R11 0.0582
|
| 50 |
+
38 H6 -4.0467 5.4905 21.3553 H 1 R11 0.0515
|
| 51 |
+
39 H7 -0.3757 6.4913 19.3113 H 1 R11 0.0515
|
| 52 |
+
40 H8 -1.2746 8.7495 18.7919 H 1 R11 0.0582
|
| 53 |
+
41 H9 -0.7464 4.2726 20.1288 H 1 R11 0.1792
|
| 54 |
+
42 H10 -1.4753 2.6374 21.5551 H 1 R11 0.0784
|
| 55 |
+
43 H11 -3.1413 3.2546 21.2898 H 1 R11 0.0784
|
| 56 |
+
44 H12 0.0125 4.6008 26.5101 H 1 R11 0.0529
|
| 57 |
+
45 H13 -1.4142 5.5209 28.3370 H 1 R11 0.0481
|
| 58 |
+
46 H14 -4.9161 5.4228 25.7674 H 1 R11 0.0463
|
| 59 |
+
47 H15 0.4575 3.2651 22.5591 H 1 R11 0.0564
|
| 60 |
+
48 H16 0.6965 2.8116 24.2807 H 1 R11 0.0564
|
| 61 |
+
49 H17 1.0359 4.4902 23.7386 H 1 R11 0.0564
|
| 62 |
+
50 H18 -5.1070 5.6696 28.2136 H 1 R11 0.0745
|
| 63 |
+
51 H19 -4.1379 7.1818 28.1858 H 1 R11 0.0745
|
| 64 |
+
52 H20 -1.6436 5.9576 33.7754 H 1 R11 0.0535
|
| 65 |
+
53 H21 -0.7644 8.2731 33.4315 H 1 R11 0.0516
|
| 66 |
+
54 H22 -1.1857 9.4991 31.3157 H 1 R11 0.0528
|
| 67 |
+
55 H23 -2.5076 8.4501 29.4680 H 1 R11 0.0541
|
| 68 |
+
56 H24 -4.4641 2.6427 30.8110 H 1 R11 0.0497
|
| 69 |
+
57 H25 -4.0029 3.0136 29.1151 H 1 R11 0.0497
|
| 70 |
+
58 H26 -5.5228 3.6831 29.7995 H 1 R11 0.0497
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 1 3 ar
|
| 73 |
+
2 3 4 1
|
| 74 |
+
3 4 5 ar
|
| 75 |
+
4 4 9 ar
|
| 76 |
+
5 5 6 ar
|
| 77 |
+
6 6 7 ar
|
| 78 |
+
7 7 8 ar
|
| 79 |
+
8 7 10 1
|
| 80 |
+
9 8 9 ar
|
| 81 |
+
10 10 11 1
|
| 82 |
+
11 11 13 1
|
| 83 |
+
12 13 14 1
|
| 84 |
+
13 14 15 1
|
| 85 |
+
14 14 21 1
|
| 86 |
+
15 15 16 ar
|
| 87 |
+
16 15 17 ar
|
| 88 |
+
17 16 20 ar
|
| 89 |
+
18 17 18 ar
|
| 90 |
+
19 18 19 ar
|
| 91 |
+
20 19 20 ar
|
| 92 |
+
21 19 22 1
|
| 93 |
+
22 22 23 1
|
| 94 |
+
23 23 24 1
|
| 95 |
+
24 23 27 1
|
| 96 |
+
25 24 25 2
|
| 97 |
+
26 24 32 1
|
| 98 |
+
27 25 26 1
|
| 99 |
+
28 26 27 ar
|
| 100 |
+
29 26 28 ar
|
| 101 |
+
30 27 31 ar
|
| 102 |
+
31 28 29 ar
|
| 103 |
+
32 29 30 ar
|
| 104 |
+
33 30 31 ar
|
| 105 |
+
34 16 12 1
|
| 106 |
+
35 13 12 2
|
| 107 |
+
36 3 2 ar
|
| 108 |
+
37 1 33 1
|
| 109 |
+
38 1 34 1
|
| 110 |
+
39 2 35 1
|
| 111 |
+
40 2 36 1
|
| 112 |
+
41 5 37 1
|
| 113 |
+
42 6 38 1
|
| 114 |
+
43 8 39 1
|
| 115 |
+
44 9 40 1
|
| 116 |
+
45 10 41 1
|
| 117 |
+
46 11 42 1
|
| 118 |
+
47 11 43 1
|
| 119 |
+
48 17 44 1
|
| 120 |
+
49 18 45 1
|
| 121 |
+
50 20 46 1
|
| 122 |
+
51 21 47 1
|
| 123 |
+
52 21 48 1
|
| 124 |
+
53 21 49 1
|
| 125 |
+
54 22 50 1
|
| 126 |
+
55 22 51 1
|
| 127 |
+
56 28 52 1
|
| 128 |
+
57 29 53 1
|
| 129 |
+
58 30 54 1
|
| 130 |
+
59 31 55 1
|
| 131 |
+
60 32 56 1
|
| 132 |
+
61 32 57 1
|
| 133 |
+
62 32 58 1
|
| 134 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 135 |
+
1 R11 1
|
| 136 |
+
|
1g36/1g36_ligand.sdf
ADDED
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@@ -0,0 +1,124 @@
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| 1 |
+
1g36_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.9860 10.0710 19.7450 N 0 0 0 0 0
|
| 6 |
+
-3.0700 10.7130 18.9520 N 0 0 0 0 0
|
| 7 |
+
-3.7400 9.7130 19.4910 C 0 0 0 0 0
|
| 8 |
+
-3.2070 8.4440 19.7760 C 0 0 0 0 0
|
| 9 |
+
-3.9640 7.4750 20.5100 C 0 0 0 0 0
|
| 10 |
+
-3.4470 6.2010 20.7980 C 0 0 0 0 0
|
| 11 |
+
-2.1490 5.8380 20.3660 C 0 0 0 0 0
|
| 12 |
+
-1.3710 6.7640 19.6430 C 0 0 0 0 0
|
| 13 |
+
-1.8850 8.0480 19.3490 C 0 0 0 0 0
|
| 14 |
+
-1.5970 4.5330 20.6480 N 0 0 0 0 0
|
| 15 |
+
-2.1230 3.5250 21.6060 C 0 0 0 0 0
|
| 16 |
+
-3.4270 4.3970 23.5810 N 0 0 0 0 0
|
| 17 |
+
-2.1870 3.9840 23.0760 C 0 0 0 0 0
|
| 18 |
+
-1.0320 3.9980 23.8960 N 0 0 0 0 0
|
| 19 |
+
-1.6310 4.4960 25.0630 C 0 0 0 0 0
|
| 20 |
+
-3.0500 4.7310 24.8590 C 0 0 0 0 0
|
| 21 |
+
-1.0430 4.7800 26.3400 C 0 0 0 0 0
|
| 22 |
+
-1.8560 5.2960 27.3730 C 0 0 0 0 0
|
| 23 |
+
-3.2480 5.5260 27.1690 C 0 0 0 0 0
|
| 24 |
+
-3.8570 5.2470 25.9170 C 0 0 0 0 0
|
| 25 |
+
0.3830 3.6160 23.5990 C 0 0 0 0 0
|
| 26 |
+
-4.0940 6.0890 28.3030 C 0 0 0 0 0
|
| 27 |
+
-3.5880 5.7900 29.6780 N 0 0 0 0 0
|
| 28 |
+
-3.7200 4.6490 30.5010 C 0 0 0 0 0
|
| 29 |
+
-3.1510 4.5890 31.7810 N 0 0 0 0 0
|
| 30 |
+
-2.5770 5.8610 31.7920 C 0 0 0 0 0
|
| 31 |
+
-2.8350 6.5760 30.5580 C 0 0 0 0 0
|
| 32 |
+
-1.8290 6.4820 32.8450 C 0 0 0 0 0
|
| 33 |
+
-1.3370 7.7950 32.6450 C 0 0 0 0 0
|
| 34 |
+
-1.5780 8.4960 31.4380 C 0 0 0 0 0
|
| 35 |
+
-2.3250 7.9050 30.3870 C 0 0 0 0 0
|
| 36 |
+
-4.4810 3.4100 30.0230 C 0 0 0 0 0
|
| 37 |
+
-5.3011 11.0149 19.5212 H 0 0 0 0 0
|
| 38 |
+
-5.6329 9.4035 20.1649 H 0 0 0 0 0
|
| 39 |
+
-2.0864 10.5956 18.7089 H 0 0 0 0 0
|
| 40 |
+
-4.9659 7.7323 20.8536 H 0 0 0 0 0
|
| 41 |
+
-4.0500 5.4866 21.3584 H 0 0 0 0 0
|
| 42 |
+
-0.3702 6.4897 19.3094 H 0 0 0 0 0
|
| 43 |
+
-1.2712 8.7534 18.7888 H 0 0 0 0 0
|
| 44 |
+
-0.7547 4.2751 20.1339 H 0 0 0 0 0
|
| 45 |
+
-1.4392 2.6768 21.5734 H 0 0 0 0 0
|
| 46 |
+
-3.1472 3.3096 21.3014 H 0 0 0 0 0
|
| 47 |
+
0.0183 4.5998 26.5111 H 0 0 0 0 0
|
| 48 |
+
-1.4118 5.5222 28.3424 H 0 0 0 0 0
|
| 49 |
+
-4.9220 5.4238 25.7666 H 0 0 0 0 0
|
| 50 |
+
0.4203 2.5680 23.3016 H 0 0 0 0 0
|
| 51 |
+
0.7638 4.2385 22.7893 H 0 0 0 0 0
|
| 52 |
+
0.9927 3.7640 24.4903 H 0 0 0 0 0
|
| 53 |
+
-5.0772 5.6255 28.2220 H 0 0 0 0 0
|
| 54 |
+
-4.0852 7.1735 28.1935 H 0 0 0 0 0
|
| 55 |
+
-1.6426 5.9547 33.7806 H 0 0 0 0 0
|
| 56 |
+
-0.7613 8.2757 33.4359 H 0 0 0 0 0
|
| 57 |
+
-1.1835 9.5046 31.3150 H 0 0 0 0 0
|
| 58 |
+
-2.5086 8.4532 29.4629 H 0 0 0 0 0
|
| 59 |
+
-5.5131 3.6820 29.8018 H 0 0 0 0 0
|
| 60 |
+
-4.0064 3.0183 29.1233 H 0 0 0 0 0
|
| 61 |
+
-4.4636 2.6505 30.8046 H 0 0 0 0 0
|
| 62 |
+
1 3 1 0 0 0
|
| 63 |
+
3 4 1 0 0 0
|
| 64 |
+
4 5 4 0 0 0
|
| 65 |
+
4 9 4 0 0 0
|
| 66 |
+
5 6 4 0 0 0
|
| 67 |
+
6 7 4 0 0 0
|
| 68 |
+
7 8 4 0 0 0
|
| 69 |
+
7 10 1 0 0 0
|
| 70 |
+
8 9 4 0 0 0
|
| 71 |
+
10 11 1 0 0 0
|
| 72 |
+
11 13 1 0 0 0
|
| 73 |
+
13 14 4 0 0 0
|
| 74 |
+
14 15 4 0 0 0
|
| 75 |
+
14 21 1 0 0 0
|
| 76 |
+
15 16 4 0 0 0
|
| 77 |
+
15 17 4 0 0 0
|
| 78 |
+
16 20 4 0 0 0
|
| 79 |
+
17 18 4 0 0 0
|
| 80 |
+
18 19 4 0 0 0
|
| 81 |
+
19 20 4 0 0 0
|
| 82 |
+
19 22 1 0 0 0
|
| 83 |
+
22 23 1 0 0 0
|
| 84 |
+
23 24 4 0 0 0
|
| 85 |
+
23 27 4 0 0 0
|
| 86 |
+
24 25 4 0 0 0
|
| 87 |
+
24 32 1 0 0 0
|
| 88 |
+
25 26 4 0 0 0
|
| 89 |
+
26 27 4 0 0 0
|
| 90 |
+
26 28 4 0 0 0
|
| 91 |
+
27 31 4 0 0 0
|
| 92 |
+
28 29 4 0 0 0
|
| 93 |
+
29 30 4 0 0 0
|
| 94 |
+
30 31 4 0 0 0
|
| 95 |
+
16 12 4 0 0 0
|
| 96 |
+
13 12 4 0 0 0
|
| 97 |
+
3 2 2 0 0 0
|
| 98 |
+
1 33 1 0 0 0
|
| 99 |
+
1 34 1 0 0 0
|
| 100 |
+
2 35 1 0 0 0
|
| 101 |
+
5 36 1 0 0 0
|
| 102 |
+
6 37 1 0 0 0
|
| 103 |
+
8 38 1 0 0 0
|
| 104 |
+
9 39 1 0 0 0
|
| 105 |
+
10 40 1 0 0 0
|
| 106 |
+
11 41 1 0 0 0
|
| 107 |
+
11 42 1 0 0 0
|
| 108 |
+
17 43 1 0 0 0
|
| 109 |
+
18 44 1 0 0 0
|
| 110 |
+
20 45 1 0 0 0
|
| 111 |
+
21 46 1 0 0 0
|
| 112 |
+
21 47 1 0 0 0
|
| 113 |
+
21 48 1 0 0 0
|
| 114 |
+
22 49 1 0 0 0
|
| 115 |
+
22 50 1 0 0 0
|
| 116 |
+
28 51 1 0 0 0
|
| 117 |
+
29 52 1 0 0 0
|
| 118 |
+
30 53 1 0 0 0
|
| 119 |
+
31 54 1 0 0 0
|
| 120 |
+
32 55 1 0 0 0
|
| 121 |
+
32 56 1 0 0 0
|
| 122 |
+
32 57 1 0 0 0
|
| 123 |
+
M END
|
| 124 |
+
$$$$
|
1g36/1g36_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g36/1g36_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gx8/1gx8_ligand.mol2
ADDED
|
@@ -0,0 +1,118 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1gx8_ligand
|
| 7 |
+
51 51 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 12.1920 -2.0580 56.5960 C.3 1 RTL -0.0970
|
| 14 |
+
2 C2 13.6660 -2.1210 57.0700 C.3 1 RTL -0.1037
|
| 15 |
+
3 C3 13.8270 -2.4290 58.5320 C.3 1 RTL -0.0389
|
| 16 |
+
4 C4 13.2170 -1.2960 59.3320 C.3 1 RTL 0.0374
|
| 17 |
+
5 C5 11.8380 -0.9510 58.8370 C.2 1 RTL 0.0234
|
| 18 |
+
6 C6 11.2990 -1.3880 57.6630 C.2 1 RTL -0.0560
|
| 19 |
+
7 C7 10.0610 -0.7270 57.2060 C.2 1 RTL -0.0696
|
| 20 |
+
8 C8 8.7950 -1.1080 57.1830 C.2 1 RTL -0.0618
|
| 21 |
+
9 C9 7.5610 -0.5020 56.7350 C.2 1 RTL -0.0512
|
| 22 |
+
10 C10 6.4290 -1.2150 56.9020 C.2 1 RTL -0.0715
|
| 23 |
+
11 C11 5.0900 -0.8210 56.5200 C.2 1 RTL -0.0806
|
| 24 |
+
12 C12 3.9760 -1.5590 56.6580 C.2 1 RTL -0.0755
|
| 25 |
+
13 C13 2.6270 -1.1300 56.2950 C.2 1 RTL -0.0586
|
| 26 |
+
14 C14 2.0180 -0.2960 57.1490 C.2 1 RTL -0.0536
|
| 27 |
+
15 C15 0.6750 0.3290 57.0320 C.3 1 RTL 0.0699
|
| 28 |
+
16 O1 -0.2350 -0.3640 57.7090 O.3 1 RTL -0.3824
|
| 29 |
+
17 C16 12.2170 -1.2010 55.3060 C.3 1 RTL -0.1205
|
| 30 |
+
18 C17 11.7030 -3.4620 56.2220 C.3 1 RTL -0.1205
|
| 31 |
+
19 C18 11.2360 0.1590 59.6770 C.3 1 RTL 0.0278
|
| 32 |
+
20 C19 7.5950 0.9030 56.1510 C.3 1 RTL -0.0323
|
| 33 |
+
21 C20 2.0350 -1.6590 55.0290 C.3 1 RTL -0.0401
|
| 34 |
+
22 H1 14.1358 -1.1471 56.8683 H 1 RTL 0.0062
|
| 35 |
+
23 H2 14.1813 -2.9032 56.4933 H 1 RTL 0.0062
|
| 36 |
+
24 H3 14.8955 -2.5222 58.7761 H 1 RTL 0.0308
|
| 37 |
+
25 H4 13.3125 -3.3713 58.7716 H 1 RTL 0.0308
|
| 38 |
+
26 H5 13.8609 -0.4086 59.2432 H 1 RTL 0.0732
|
| 39 |
+
27 H6 13.1525 -1.5981 60.3877 H 1 RTL 0.0732
|
| 40 |
+
28 H7 10.2224 0.2740 56.8085 H 1 RTL 0.0605
|
| 41 |
+
29 H8 8.6484 -2.1052 57.5953 H 1 RTL 0.0560
|
| 42 |
+
30 H9 6.5333 -2.1907 57.3744 H 1 RTL 0.0484
|
| 43 |
+
31 H10 4.9744 0.1678 56.0787 H 1 RTL 0.0518
|
| 44 |
+
32 H11 4.0873 -2.5590 57.0746 H 1 RTL 0.0522
|
| 45 |
+
33 H12 2.5811 -0.0432 58.0462 H 1 RTL 0.0600
|
| 46 |
+
34 H13 0.3853 0.3626 55.9714 H 1 RTL 0.0731
|
| 47 |
+
35 H14 0.7187 1.3525 57.4328 H 1 RTL 0.0731
|
| 48 |
+
36 H15 -0.2793 -1.2480 57.3641 H 1 RTL 0.2132
|
| 49 |
+
37 H16 11.1962 -1.1102 54.9063 H 1 RTL 0.0022
|
| 50 |
+
38 H17 12.8622 -1.6839 54.5574 H 1 RTL 0.0022
|
| 51 |
+
39 H18 12.6102 -0.2003 55.5381 H 1 RTL 0.0022
|
| 52 |
+
40 H19 11.6758 -4.0928 57.1227 H 1 RTL 0.0022
|
| 53 |
+
41 H20 12.3888 -3.9049 55.4848 H 1 RTL 0.0022
|
| 54 |
+
42 H21 10.6935 -3.3958 55.7902 H 1 RTL 0.0022
|
| 55 |
+
43 H22 10.2299 0.3981 59.3020 H 1 RTL 0.0698
|
| 56 |
+
44 H23 11.8731 1.0535 59.6136 H 1 RTL 0.0698
|
| 57 |
+
45 H24 11.1683 -0.1695 60.7246 H 1 RTL 0.0698
|
| 58 |
+
46 H25 8.6341 1.2626 56.1211 H 1 RTL 0.0396
|
| 59 |
+
47 H26 6.9922 1.5757 56.7787 H 1 RTL 0.0396
|
| 60 |
+
48 H27 7.1834 0.8862 55.1311 H 1 RTL 0.0396
|
| 61 |
+
49 H28 2.7611 -2.3197 54.5328 H 1 RTL 0.0350
|
| 62 |
+
50 H29 1.7868 -0.8204 54.3618 H 1 RTL 0.0350
|
| 63 |
+
51 H30 1.1215 -2.2263 55.2604 H 1 RTL 0.0350
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 2 1
|
| 66 |
+
2 1 6 1
|
| 67 |
+
3 1 17 1
|
| 68 |
+
4 1 18 1
|
| 69 |
+
5 2 3 1
|
| 70 |
+
6 3 4 1
|
| 71 |
+
7 4 5 1
|
| 72 |
+
8 5 6 2
|
| 73 |
+
9 5 19 1
|
| 74 |
+
10 6 7 1
|
| 75 |
+
11 7 8 2
|
| 76 |
+
12 8 9 1
|
| 77 |
+
13 9 10 2
|
| 78 |
+
14 9 20 1
|
| 79 |
+
15 10 11 1
|
| 80 |
+
16 11 12 2
|
| 81 |
+
17 12 13 1
|
| 82 |
+
18 13 14 2
|
| 83 |
+
19 13 21 1
|
| 84 |
+
20 14 15 1
|
| 85 |
+
21 15 16 1
|
| 86 |
+
22 2 22 1
|
| 87 |
+
23 2 23 1
|
| 88 |
+
24 3 24 1
|
| 89 |
+
25 3 25 1
|
| 90 |
+
26 4 26 1
|
| 91 |
+
27 4 27 1
|
| 92 |
+
28 7 28 1
|
| 93 |
+
29 8 29 1
|
| 94 |
+
30 10 30 1
|
| 95 |
+
31 11 31 1
|
| 96 |
+
32 12 32 1
|
| 97 |
+
33 14 33 1
|
| 98 |
+
34 15 34 1
|
| 99 |
+
35 15 35 1
|
| 100 |
+
36 16 36 1
|
| 101 |
+
37 17 37 1
|
| 102 |
+
38 17 38 1
|
| 103 |
+
39 17 39 1
|
| 104 |
+
40 18 40 1
|
| 105 |
+
41 18 41 1
|
| 106 |
+
42 18 42 1
|
| 107 |
+
43 19 43 1
|
| 108 |
+
44 19 44 1
|
| 109 |
+
45 19 45 1
|
| 110 |
+
46 20 46 1
|
| 111 |
+
47 20 47 1
|
| 112 |
+
48 20 48 1
|
| 113 |
+
49 21 49 1
|
| 114 |
+
50 21 50 1
|
| 115 |
+
51 21 51 1
|
| 116 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 117 |
+
1 RTL 1
|
| 118 |
+
|
1gx8/1gx8_ligand.sdf
ADDED
|
@@ -0,0 +1,108 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1gx8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
51 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.1920 -2.0580 56.5960 C 0 0 0 0 0
|
| 6 |
+
13.6660 -2.1210 57.0700 C 0 0 0 0 0
|
| 7 |
+
13.8270 -2.4290 58.5320 C 0 0 0 0 0
|
| 8 |
+
13.2170 -1.2960 59.3320 C 0 0 0 0 0
|
| 9 |
+
11.8380 -0.9510 58.8370 C 0 0 0 0 0
|
| 10 |
+
11.2990 -1.3880 57.6630 C 0 0 0 0 0
|
| 11 |
+
10.0610 -0.7270 57.2060 C 0 0 0 0 0
|
| 12 |
+
8.7950 -1.1080 57.1830 C 0 0 0 0 0
|
| 13 |
+
7.5610 -0.5020 56.7350 C 0 0 0 0 0
|
| 14 |
+
6.4290 -1.2150 56.9020 C 0 0 0 0 0
|
| 15 |
+
5.0900 -0.8210 56.5200 C 0 0 0 0 0
|
| 16 |
+
3.9760 -1.5590 56.6580 C 0 0 0 0 0
|
| 17 |
+
2.6270 -1.1300 56.2950 C 0 0 0 0 0
|
| 18 |
+
2.0180 -0.2960 57.1490 C 0 0 0 0 0
|
| 19 |
+
0.6750 0.3290 57.0320 C 0 0 0 0 0
|
| 20 |
+
-0.2350 -0.3640 57.7090 O 0 0 0 0 0
|
| 21 |
+
12.2170 -1.2010 55.3060 C 0 0 0 0 0
|
| 22 |
+
11.7030 -3.4620 56.2220 C 0 0 0 0 0
|
| 23 |
+
11.2360 0.1590 59.6770 C 0 0 0 0 0
|
| 24 |
+
7.5950 0.9030 56.1510 C 0 0 0 0 0
|
| 25 |
+
2.0350 -1.6590 55.0290 C 0 0 0 0 0
|
| 26 |
+
14.1028 -1.1374 56.8974 H 0 0 0 0 0
|
| 27 |
+
14.1492 -2.9255 56.5156 H 0 0 0 0 0
|
| 28 |
+
14.8844 -2.5301 58.7767 H 0 0 0 0 0
|
| 29 |
+
13.3253 -3.3664 58.7722 H 0 0 0 0 0
|
| 30 |
+
13.8522 -0.4167 59.2249 H 0 0 0 0 0
|
| 31 |
+
13.1415 -1.6100 60.3730 H 0 0 0 0 0
|
| 32 |
+
10.2225 0.2749 56.8082 H 0 0 0 0 0
|
| 33 |
+
8.6482 -2.1061 57.5957 H 0 0 0 0 0
|
| 34 |
+
6.5334 -2.1916 57.3748 H 0 0 0 0 0
|
| 35 |
+
4.9743 0.1687 56.0783 H 0 0 0 0 0
|
| 36 |
+
4.0874 -2.5599 57.0749 H 0 0 0 0 0
|
| 37 |
+
2.5816 -0.0430 58.0470 H 0 0 0 0 0
|
| 38 |
+
0.3888 0.3472 55.9804 H 0 0 0 0 0
|
| 39 |
+
0.7223 1.3376 57.4426 H 0 0 0 0 0
|
| 40 |
+
-1.0916 0.0597 57.6174 H 0 0 0 0 0
|
| 41 |
+
12.8935 -1.6557 54.5823 H 0 0 0 0 0
|
| 42 |
+
11.2128 -1.1510 54.8850 H 0 0 0 0 0
|
| 43 |
+
12.5622 -0.1954 55.5460 H 0 0 0 0 0
|
| 44 |
+
10.7027 -3.3950 55.7942 H 0 0 0 0 0
|
| 45 |
+
12.3834 -3.8997 55.4915 H 0 0 0 0 0
|
| 46 |
+
11.6765 -4.0861 57.1153 H 0 0 0 0 0
|
| 47 |
+
11.1964 1.0765 59.0899 H 0 0 0 0 0
|
| 48 |
+
10.2280 -0.1231 59.9810 H 0 0 0 0 0
|
| 49 |
+
11.8525 0.3185 60.5617 H 0 0 0 0 0
|
| 50 |
+
7.1869 0.8850 55.1405 H 0 0 0 0 0
|
| 51 |
+
6.9973 1.5685 56.7738 H 0 0 0 0 0
|
| 52 |
+
8.6251 1.2582 56.1219 H 0 0 0 0 0
|
| 53 |
+
1.1299 -2.2209 55.2597 H 0 0 0 0 0
|
| 54 |
+
1.7894 -0.8271 54.3689 H 0 0 0 0 0
|
| 55 |
+
2.7554 -2.3135 54.5383 H 0 0 0 0 0
|
| 56 |
+
1 2 1 0 0 0
|
| 57 |
+
1 6 1 0 0 0
|
| 58 |
+
1 17 1 0 0 0
|
| 59 |
+
1 18 1 0 0 0
|
| 60 |
+
2 3 1 0 0 0
|
| 61 |
+
3 4 1 0 0 0
|
| 62 |
+
4 5 1 0 0 0
|
| 63 |
+
5 6 2 0 0 0
|
| 64 |
+
5 19 1 0 0 0
|
| 65 |
+
6 7 1 0 0 0
|
| 66 |
+
7 8 2 0 0 0
|
| 67 |
+
8 9 1 0 0 0
|
| 68 |
+
9 10 2 0 0 0
|
| 69 |
+
9 20 1 0 0 0
|
| 70 |
+
10 11 1 0 0 0
|
| 71 |
+
11 12 2 0 0 0
|
| 72 |
+
12 13 1 0 0 0
|
| 73 |
+
13 14 2 0 0 0
|
| 74 |
+
13 21 1 0 0 0
|
| 75 |
+
14 15 1 0 0 0
|
| 76 |
+
15 16 1 0 0 0
|
| 77 |
+
2 22 1 0 0 0
|
| 78 |
+
2 23 1 0 0 0
|
| 79 |
+
3 24 1 0 0 0
|
| 80 |
+
3 25 1 0 0 0
|
| 81 |
+
4 26 1 0 0 0
|
| 82 |
+
4 27 1 0 0 0
|
| 83 |
+
7 28 1 0 0 0
|
| 84 |
+
8 29 1 0 0 0
|
| 85 |
+
10 30 1 0 0 0
|
| 86 |
+
11 31 1 0 0 0
|
| 87 |
+
12 32 1 0 0 0
|
| 88 |
+
14 33 1 0 0 0
|
| 89 |
+
15 34 1 0 0 0
|
| 90 |
+
15 35 1 0 0 0
|
| 91 |
+
16 36 1 0 0 0
|
| 92 |
+
17 37 1 0 0 0
|
| 93 |
+
17 38 1 0 0 0
|
| 94 |
+
17 39 1 0 0 0
|
| 95 |
+
18 40 1 0 0 0
|
| 96 |
+
18 41 1 0 0 0
|
| 97 |
+
18 42 1 0 0 0
|
| 98 |
+
19 43 1 0 0 0
|
| 99 |
+
19 44 1 0 0 0
|
| 100 |
+
19 45 1 0 0 0
|
| 101 |
+
20 46 1 0 0 0
|
| 102 |
+
20 47 1 0 0 0
|
| 103 |
+
20 48 1 0 0 0
|
| 104 |
+
21 49 1 0 0 0
|
| 105 |
+
21 50 1 0 0 0
|
| 106 |
+
21 51 1 0 0 0
|
| 107 |
+
M END
|
| 108 |
+
$$$$
|
1gx8/1gx8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1gx8/1gx8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m5c/1m5c_ligand.mol2
ADDED
|
@@ -0,0 +1,56 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1m5c_ligand
|
| 7 |
+
20 20 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 43.5150 15.7520 18.9240 O.co2 1 BRH -0.5641
|
| 14 |
+
2 C1 42.7280 14.7930 18.6030 C.2 1 BRH 0.0878
|
| 15 |
+
3 O2 42.1870 13.9780 19.4040 O.co2 1 BRH -0.5641
|
| 16 |
+
4 C2 42.4210 14.6000 17.0720 C.3 1 BRH 0.0468
|
| 17 |
+
5 N1 41.4380 13.5120 16.8750 N.4 1 BRH 0.2350
|
| 18 |
+
6 C3 41.9060 15.9490 16.5660 C.3 1 BRH 0.0838
|
| 19 |
+
7 C4 42.2670 16.2440 15.1720 C.2 1 BRH 0.1544
|
| 20 |
+
8 C5 41.5630 16.6960 14.0670 C.2 1 BRH 0.0826
|
| 21 |
+
9 BR1 39.7860 17.1200 13.9400 Br 1 BRH -0.0940
|
| 22 |
+
10 C6 42.5980 16.7580 12.9860 C.2 1 BRH 0.1853
|
| 23 |
+
11 O3 42.4120 17.1220 11.7780 O.2 1 BRH -0.4300
|
| 24 |
+
12 N2 43.7990 16.3510 13.5190 N.am 1 BRH -0.1354
|
| 25 |
+
13 O4 43.6040 16.0490 14.8060 O.3 1 BRH -0.1554
|
| 26 |
+
14 H1 43.3456 14.3378 16.5368 H 1 BRH 0.1061
|
| 27 |
+
15 H2 41.2523 13.4011 15.8905 H 1 BRH 0.2012
|
| 28 |
+
16 H3 40.5817 13.7419 17.3546 H 1 BRH 0.2012
|
| 29 |
+
17 H4 41.8102 12.6517 17.2457 H 1 BRH 0.2012
|
| 30 |
+
18 H5 42.3235 16.7403 17.2059 H 1 BRH 0.0625
|
| 31 |
+
19 H6 40.8090 15.9525 16.6470 H 1 BRH 0.0625
|
| 32 |
+
20 H7 44.6681 16.2914 13.0280 H 1 BRH 0.2325
|
| 33 |
+
@<TRIPOS>BOND
|
| 34 |
+
1 1 2 ar
|
| 35 |
+
2 2 4 1
|
| 36 |
+
3 2 3 ar
|
| 37 |
+
4 4 6 1
|
| 38 |
+
5 4 5 1
|
| 39 |
+
6 6 7 1
|
| 40 |
+
7 7 13 1
|
| 41 |
+
8 7 8 2
|
| 42 |
+
9 8 10 1
|
| 43 |
+
10 8 9 1
|
| 44 |
+
11 10 12 am
|
| 45 |
+
12 10 11 2
|
| 46 |
+
13 12 13 1
|
| 47 |
+
14 4 14 1
|
| 48 |
+
15 5 15 1
|
| 49 |
+
16 5 16 1
|
| 50 |
+
17 5 17 1
|
| 51 |
+
18 6 18 1
|
| 52 |
+
19 6 19 1
|
| 53 |
+
20 12 20 1
|
| 54 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 55 |
+
1 BRH 1
|
| 56 |
+
|
1m5c/1m5c_ligand.sdf
ADDED
|
@@ -0,0 +1,48 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1m5c_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 21 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
43.5150 15.7520 18.9240 O 0 0 0 0 0
|
| 6 |
+
42.7280 14.7930 18.6030 C 0 0 0 0 0
|
| 7 |
+
42.1870 13.9780 19.4040 O 0 0 0 0 0
|
| 8 |
+
42.4210 14.6000 17.0720 C 0 0 0 0 0
|
| 9 |
+
41.4380 13.5120 16.8750 N 0 3 0 0 0
|
| 10 |
+
41.9060 15.9490 16.5660 C 0 0 0 0 0
|
| 11 |
+
42.2670 16.2440 15.1720 C 0 0 0 0 0
|
| 12 |
+
41.5630 16.6960 14.0670 C 0 0 0 0 0
|
| 13 |
+
39.7860 17.1200 13.9400 Br 0 0 0 0 0
|
| 14 |
+
42.5980 16.7580 12.9860 C 0 0 0 0 0
|
| 15 |
+
42.4120 17.1220 11.7780 O 0 0 0 0 0
|
| 16 |
+
43.7990 16.3510 13.5190 N 0 0 0 0 0
|
| 17 |
+
43.6040 16.0490 14.8060 O 0 0 0 0 0
|
| 18 |
+
43.7865 16.2206 18.1313 H 0 0 0 0 0
|
| 19 |
+
43.3078 14.3040 16.5116 H 0 0 0 0 0
|
| 20 |
+
41.8263 12.6368 17.2267 H 0 0 0 0 0
|
| 21 |
+
40.5813 13.7335 17.3823 H 0 0 0 0 0
|
| 22 |
+
41.2311 13.4183 15.8806 H 0 0 0 0 0
|
| 23 |
+
42.3598 16.7212 17.1872 H 0 0 0 0 0
|
| 24 |
+
40.8177 15.9190 16.6181 H 0 0 0 0 0
|
| 25 |
+
44.6855 16.2902 13.0182 H 0 0 0 0 0
|
| 26 |
+
1 2 1 0 0 0
|
| 27 |
+
2 4 1 0 0 0
|
| 28 |
+
2 3 2 0 0 0
|
| 29 |
+
4 6 1 0 0 0
|
| 30 |
+
4 5 1 0 0 0
|
| 31 |
+
6 7 1 0 0 0
|
| 32 |
+
7 13 1 0 0 0
|
| 33 |
+
7 8 2 0 0 0
|
| 34 |
+
8 10 1 0 0 0
|
| 35 |
+
8 9 1 0 0 0
|
| 36 |
+
10 12 1 0 0 0
|
| 37 |
+
10 11 2 0 0 0
|
| 38 |
+
12 13 1 0 0 0
|
| 39 |
+
1 14 1 0 0 0
|
| 40 |
+
4 15 1 0 0 0
|
| 41 |
+
5 16 1 0 0 0
|
| 42 |
+
5 17 1 0 0 0
|
| 43 |
+
5 18 1 0 0 0
|
| 44 |
+
6 19 1 0 0 0
|
| 45 |
+
6 20 1 0 0 0
|
| 46 |
+
12 21 1 0 0 0
|
| 47 |
+
M END
|
| 48 |
+
$$$$
|
1m5c/1m5c_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1m5c/1m5c_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qbr/1qbr_ligand.mol2
ADDED
|
@@ -0,0 +1,206 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qbr_ligand
|
| 7 |
+
92 98 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -8.9560 15.3120 27.8810 C.2 1 XV6 0.2671
|
| 14 |
+
2 C2 -9.6230 14.8260 30.1330 C.3 1 XV6 0.0693
|
| 15 |
+
3 C3 -10.9230 16.5360 28.7990 C.3 1 XV6 0.0853
|
| 16 |
+
4 C4 -10.6460 18.0070 28.5720 C.3 1 XV6 0.1081
|
| 17 |
+
5 C5 -10.1090 18.3210 27.2080 C.3 1 XV6 0.1081
|
| 18 |
+
6 C6 -8.7520 17.6730 27.0350 C.3 1 XV6 0.0853
|
| 19 |
+
7 C7 -7.9880 15.6710 25.7060 C.3 1 XV6 0.0693
|
| 20 |
+
8 C20 -9.4680 15.5820 31.4380 C.ar 1 XV6 -0.0155
|
| 21 |
+
9 C21 -10.1490 15.0870 32.5620 C.ar 1 XV6 -0.0381
|
| 22 |
+
10 C22 -10.0330 15.7350 33.8150 C.ar 1 XV6 0.0516
|
| 23 |
+
11 C23 -9.2250 16.8920 33.9420 C.ar 1 XV6 -0.0482
|
| 24 |
+
12 C24 -8.5300 17.3960 32.8200 C.ar 1 XV6 -0.0628
|
| 25 |
+
13 C25 -8.6570 16.7390 31.5700 C.ar 1 XV6 -0.0541
|
| 26 |
+
14 C26 -10.7590 15.1670 35.0100 C.2 1 XV6 0.2423
|
| 27 |
+
15 C27 -11.6710 13.0580 35.9090 C.2 1 XV6 0.2055
|
| 28 |
+
16 C28 -12.3190 11.2370 37.0760 C.2 1 XV6 -0.0465
|
| 29 |
+
17 C29 -12.8090 12.2010 37.9730 C.2 1 XV6 -0.0078
|
| 30 |
+
18 C31 -12.0010 15.9090 27.8960 C.3 1 XV6 0.0067
|
| 31 |
+
19 C32 -12.5630 14.6470 28.4930 C.ar 1 XV6 -0.0408
|
| 32 |
+
20 C33 -12.1580 13.3910 27.9990 C.ar 1 XV6 -0.0603
|
| 33 |
+
21 C34 -12.6060 12.2220 28.6510 C.ar 1 XV6 -0.0686
|
| 34 |
+
22 C35 -13.4550 12.3040 29.7740 C.ar 1 XV6 -0.0687
|
| 35 |
+
23 C36 -13.8720 13.5680 30.2560 C.ar 1 XV6 -0.0686
|
| 36 |
+
24 C37 -13.4240 14.7360 29.6120 C.ar 1 XV6 -0.0603
|
| 37 |
+
25 C61 -7.6640 18.1960 27.9900 C.3 1 XV6 0.0067
|
| 38 |
+
26 C62 -6.3260 18.0760 27.3190 C.ar 1 XV6 -0.0408
|
| 39 |
+
27 C63 -6.0210 18.9560 26.2550 C.ar 1 XV6 -0.0603
|
| 40 |
+
28 C64 -4.7990 18.8260 25.5740 C.ar 1 XV6 -0.0686
|
| 41 |
+
29 C65 -3.8910 17.8180 25.9710 C.ar 1 XV6 -0.0687
|
| 42 |
+
30 C66 -4.2000 16.9470 27.0360 C.ar 1 XV6 -0.0686
|
| 43 |
+
31 C67 -5.4260 17.0650 27.7200 C.ar 1 XV6 -0.0603
|
| 44 |
+
32 C70 -8.6870 15.9400 24.4030 C.ar 1 XV6 -0.0155
|
| 45 |
+
33 C71 -7.9080 16.2330 23.2690 C.ar 1 XV6 -0.0381
|
| 46 |
+
34 C72 -8.5350 16.5210 22.0330 C.ar 1 XV6 0.0516
|
| 47 |
+
35 C73 -9.9420 16.4990 21.9300 C.ar 1 XV6 -0.0482
|
| 48 |
+
36 C74 -10.7180 16.1950 23.0650 C.ar 1 XV6 -0.0628
|
| 49 |
+
37 C75 -10.0960 15.9180 24.3060 C.ar 1 XV6 -0.0541
|
| 50 |
+
38 C76 -7.7220 16.8850 20.8330 C.2 1 XV6 0.2423
|
| 51 |
+
39 C77 -5.5340 16.7010 19.7570 C.2 1 XV6 0.2055
|
| 52 |
+
40 C78 -3.8060 16.3680 18.3150 C.2 1 XV6 -0.0465
|
| 53 |
+
41 C79 -4.4360 17.4240 17.6230 C.2 1 XV6 -0.0078
|
| 54 |
+
42 N2 -9.7780 15.6110 28.8990 N.am 1 XV6 -0.2403
|
| 55 |
+
43 N7 -8.6510 16.1960 26.9140 N.am 1 XV6 -0.2403
|
| 56 |
+
44 N26 -11.0360 13.8670 34.8750 N.am 1 XV6 -0.1936
|
| 57 |
+
45 N27 -11.6980 11.7240 35.9440 N.2 1 XV6 -0.3232
|
| 58 |
+
46 N76 -6.4460 16.4610 20.8690 N.am 1 XV6 -0.1936
|
| 59 |
+
47 N77 -4.4230 15.9820 19.4880 N.2 1 XV6 -0.3232
|
| 60 |
+
48 O1 -8.4460 14.2020 27.8400 O.2 1 XV6 -0.4002
|
| 61 |
+
49 O4 -11.8430 18.6910 28.7380 O.3 1 XV6 -0.3867
|
| 62 |
+
50 O5 -9.9190 19.7200 27.0510 O.3 1 XV6 -0.3867
|
| 63 |
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51 O26 -11.0610 15.8000 36.0140 O.2 1 XV6 -0.3680
|
| 64 |
+
52 O76 -8.1760 17.4900 19.8740 O.2 1 XV6 -0.3680
|
| 65 |
+
53 S29 -12.4170 13.6750 37.2720 S.3 1 XV6 0.0111
|
| 66 |
+
54 S79 -5.7880 17.8570 18.5520 S.3 1 XV6 0.0111
|
| 67 |
+
55 H1 -8.7295 14.1961 30.0109 H 1 XV6 0.0683
|
| 68 |
+
56 H2 -10.5126 14.1861 30.2285 H 1 XV6 0.0683
|
| 69 |
+
57 H3 -11.3645 16.5243 29.8064 H 1 XV6 0.0607
|
| 70 |
+
58 H4 -9.9160 18.3470 29.3213 H 1 XV6 0.0645
|
| 71 |
+
59 H5 -10.8082 17.9486 26.4448 H 1 XV6 0.0645
|
| 72 |
+
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|
| 73 |
+
61 H7 -7.8951 14.5808 25.8196 H 1 XV6 0.0683
|
| 74 |
+
62 H8 -6.9857 16.1205 25.6496 H 1 XV6 0.0683
|
| 75 |
+
63 H9 -10.7681 14.2020 32.4693 H 1 XV6 0.0608
|
| 76 |
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64 H10 -9.1401 17.3908 34.9007 H 1 XV6 0.0611
|
| 77 |
+
65 H11 -7.9054 18.2769 32.9139 H 1 XV6 0.0611
|
| 78 |
+
66 H12 -8.1288 17.1248 30.7056 H 1 XV6 0.0593
|
| 79 |
+
67 H13 -12.4231 10.1692 37.2629 H 1 XV6 0.0498
|
| 80 |
+
68 H14 -13.3283 12.0298 38.9148 H 1 XV6 0.0574
|
| 81 |
+
69 H15 -11.5542 15.6728 26.9190 H 1 XV6 0.0449
|
| 82 |
+
70 H16 -12.8176 16.6334 27.7603 H 1 XV6 0.0449
|
| 83 |
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71 H17 -11.5120 13.3235 27.1311 H 1 XV6 0.0557
|
| 84 |
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72 H18 -12.2941 11.2507 28.2845 H 1 XV6 0.0599
|
| 85 |
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73 H19 -13.7884 11.3987 30.2683 H 1 XV6 0.0559
|
| 86 |
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74 H20 -14.5310 13.6355 31.1141 H 1 XV6 0.0599
|
| 87 |
+
75 H21 -13.7397 15.7076 29.9746 H 1 XV6 0.0557
|
| 88 |
+
76 H22 -7.6675 17.6004 28.9148 H 1 XV6 0.0449
|
| 89 |
+
77 H23 -7.8618 19.2506 28.2323 H 1 XV6 0.0449
|
| 90 |
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78 H24 -6.7263 19.7269 25.9663 H 1 XV6 0.0557
|
| 91 |
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79 H25 -4.5553 19.4911 24.7535 H 1 XV6 0.0599
|
| 92 |
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80 H26 -2.9459 17.7133 25.4505 H 1 XV6 0.0559
|
| 93 |
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81 H27 -3.4902 16.1823 27.3301 H 1 XV6 0.0599
|
| 94 |
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82 H28 -5.6726 16.3948 28.5355 H 1 XV6 0.0557
|
| 95 |
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83 H29 -6.8264 16.2383 23.3417 H 1 XV6 0.0608
|
| 96 |
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84 H30 -10.4228 16.7148 20.9827 H 1 XV6 0.0611
|
| 97 |
+
85 H31 -11.7990 16.1730 22.9879 H 1 XV6 0.0611
|
| 98 |
+
86 H32 -10.6983 15.6900 25.1780 H 1 XV6 0.0593
|
| 99 |
+
87 H33 -2.8976 15.8913 17.9497 H 1 XV6 0.0498
|
| 100 |
+
88 H34 -4.1184 17.8710 16.6821 H 1 XV6 0.0574
|
| 101 |
+
89 H35 -10.7933 13.4219 34.0130 H 1 XV6 0.2406
|
| 102 |
+
90 H36 -6.1158 15.9707 21.6756 H 1 XV6 0.2406
|
| 103 |
+
91 H37 -11.6974 19.6196 28.6007 H 1 XV6 0.2100
|
| 104 |
+
92 H38 -10.7502 20.1660 27.1638 H 1 XV6 0.2100
|
| 105 |
+
@<TRIPOS>BOND
|
| 106 |
+
1 1 48 2
|
| 107 |
+
2 1 43 am
|
| 108 |
+
3 1 42 am
|
| 109 |
+
4 42 3 1
|
| 110 |
+
5 42 2 1
|
| 111 |
+
6 2 8 1
|
| 112 |
+
7 8 13 ar
|
| 113 |
+
8 8 9 ar
|
| 114 |
+
9 9 10 ar
|
| 115 |
+
10 10 14 1
|
| 116 |
+
11 10 11 ar
|
| 117 |
+
12 11 12 ar
|
| 118 |
+
13 12 13 ar
|
| 119 |
+
14 14 51 2
|
| 120 |
+
15 14 44 am
|
| 121 |
+
16 44 15 am
|
| 122 |
+
17 15 45 2
|
| 123 |
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18 15 53 1
|
| 124 |
+
19 53 17 1
|
| 125 |
+
20 17 16 2
|
| 126 |
+
21 16 45 1
|
| 127 |
+
22 3 18 1
|
| 128 |
+
23 3 4 1
|
| 129 |
+
24 4 49 1
|
| 130 |
+
25 4 5 1
|
| 131 |
+
26 5 50 1
|
| 132 |
+
27 5 6 1
|
| 133 |
+
28 6 43 1
|
| 134 |
+
29 6 25 1
|
| 135 |
+
30 25 26 1
|
| 136 |
+
31 26 31 ar
|
| 137 |
+
32 26 27 ar
|
| 138 |
+
33 27 28 ar
|
| 139 |
+
34 28 29 ar
|
| 140 |
+
35 29 30 ar
|
| 141 |
+
36 30 31 ar
|
| 142 |
+
37 43 7 1
|
| 143 |
+
38 7 32 1
|
| 144 |
+
39 32 37 ar
|
| 145 |
+
40 32 33 ar
|
| 146 |
+
41 33 34 ar
|
| 147 |
+
42 34 38 1
|
| 148 |
+
43 34 35 ar
|
| 149 |
+
44 35 36 ar
|
| 150 |
+
45 36 37 ar
|
| 151 |
+
46 38 46 am
|
| 152 |
+
47 38 52 2
|
| 153 |
+
48 46 39 am
|
| 154 |
+
49 39 47 2
|
| 155 |
+
50 39 54 1
|
| 156 |
+
51 54 41 1
|
| 157 |
+
52 41 40 2
|
| 158 |
+
53 40 47 1
|
| 159 |
+
54 18 19 1
|
| 160 |
+
55 19 24 ar
|
| 161 |
+
56 19 20 ar
|
| 162 |
+
57 20 21 ar
|
| 163 |
+
58 21 22 ar
|
| 164 |
+
59 22 23 ar
|
| 165 |
+
60 23 24 ar
|
| 166 |
+
61 2 55 1
|
| 167 |
+
62 2 56 1
|
| 168 |
+
63 3 57 1
|
| 169 |
+
64 4 58 1
|
| 170 |
+
65 5 59 1
|
| 171 |
+
66 6 60 1
|
| 172 |
+
67 7 61 1
|
| 173 |
+
68 7 62 1
|
| 174 |
+
69 9 63 1
|
| 175 |
+
70 11 64 1
|
| 176 |
+
71 12 65 1
|
| 177 |
+
72 13 66 1
|
| 178 |
+
73 16 67 1
|
| 179 |
+
74 17 68 1
|
| 180 |
+
75 18 69 1
|
| 181 |
+
76 18 70 1
|
| 182 |
+
77 20 71 1
|
| 183 |
+
78 21 72 1
|
| 184 |
+
79 22 73 1
|
| 185 |
+
80 23 74 1
|
| 186 |
+
81 24 75 1
|
| 187 |
+
82 25 76 1
|
| 188 |
+
83 25 77 1
|
| 189 |
+
84 27 78 1
|
| 190 |
+
85 28 79 1
|
| 191 |
+
86 29 80 1
|
| 192 |
+
87 30 81 1
|
| 193 |
+
88 31 82 1
|
| 194 |
+
89 33 83 1
|
| 195 |
+
90 35 84 1
|
| 196 |
+
91 36 85 1
|
| 197 |
+
92 37 86 1
|
| 198 |
+
93 40 87 1
|
| 199 |
+
94 41 88 1
|
| 200 |
+
95 44 89 1
|
| 201 |
+
96 46 90 1
|
| 202 |
+
97 49 91 1
|
| 203 |
+
98 50 92 1
|
| 204 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 205 |
+
1 XV6 1
|
| 206 |
+
|
1qbr/1qbr_ligand.sdf
ADDED
|
@@ -0,0 +1,196 @@
|
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|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
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|
|
|
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|
|
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|
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|
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|
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|
|
|
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|
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|
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|
|
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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 |
+
1qbr_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
92 98 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
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|
| 33 |
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|
| 47 |
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|
| 48 |
+
-11.0360 13.8670 34.8750 N 0 0 0 0 0
|
| 49 |
+
-11.6980 11.7240 35.9440 N 0 0 0 0 0
|
| 50 |
+
-6.4460 16.4610 20.8690 N 0 0 0 0 0
|
| 51 |
+
-4.4230 15.9820 19.4880 N 0 0 0 0 0
|
| 52 |
+
-8.4460 14.2020 27.8400 O 0 0 0 0 0
|
| 53 |
+
-11.8430 18.6910 28.7380 O 0 0 0 0 0
|
| 54 |
+
-9.9190 19.7200 27.0510 O 0 0 0 0 0
|
| 55 |
+
-11.0610 15.8000 36.0140 O 0 0 0 0 0
|
| 56 |
+
-8.1760 17.4900 19.8740 O 0 0 0 0 0
|
| 57 |
+
-12.4170 13.6750 37.2720 S 0 0 0 0 0
|
| 58 |
+
-5.7880 17.8570 18.5520 S 0 0 0 0 0
|
| 59 |
+
-8.6947 14.2686 30.0081 H 0 0 0 0 0
|
| 60 |
+
-10.5479 14.2581 30.2342 H 0 0 0 0 0
|
| 61 |
+
-11.3151 16.6308 29.8116 H 0 0 0 0 0
|
| 62 |
+
-9.8797 18.3078 29.2865 H 0 0 0 0 0
|
| 63 |
+
-10.8268 17.9501 26.4763 H 0 0 0 0 0
|
| 64 |
+
-8.5631 18.0247 26.0207 H 0 0 0 0 0
|
| 65 |
+
-7.9573 14.5874 25.8195 H 0 0 0 0 0
|
| 66 |
+
-7.0216 16.1715 25.6446 H 0 0 0 0 0
|
| 67 |
+
-10.7715 14.1971 32.4688 H 0 0 0 0 0
|
| 68 |
+
-9.1396 17.3935 34.9060 H 0 0 0 0 0
|
| 69 |
+
-7.9019 18.2818 32.9144 H 0 0 0 0 0
|
| 70 |
+
-8.1258 17.1269 30.7008 H 0 0 0 0 0
|
| 71 |
+
-12.4232 10.1682 37.2631 H 0 0 0 0 0
|
| 72 |
+
-13.3288 12.0296 38.9156 H 0 0 0 0 0
|
| 73 |
+
-11.5445 15.6616 26.9376 H 0 0 0 0 0
|
| 74 |
+
-12.8136 16.6266 27.7827 H 0 0 0 0 0
|
| 75 |
+
-11.5084 13.3232 27.1263 H 0 0 0 0 0
|
| 76 |
+
-12.2923 11.2453 28.2825 H 0 0 0 0 0
|
| 77 |
+
-13.7903 11.3937 30.2711 H 0 0 0 0 0
|
| 78 |
+
-14.5346 13.6359 31.1188 H 0 0 0 0 0
|
| 79 |
+
-13.7415 15.7129 29.9766 H 0 0 0 0 0
|
| 80 |
+
-7.6684 17.6096 28.9088 H 0 0 0 0 0
|
| 81 |
+
-7.8603 19.2399 28.2346 H 0 0 0 0 0
|
| 82 |
+
-6.7302 19.7311 25.9647 H 0 0 0 0 0
|
| 83 |
+
-4.5539 19.4948 24.7489 H 0 0 0 0 0
|
| 84 |
+
-2.9407 17.7128 25.4477 H 0 0 0 0 0
|
| 85 |
+
-3.4863 16.1781 27.3317 H 0 0 0 0 0
|
| 86 |
+
-5.6740 16.3911 28.5401 H 0 0 0 0 0
|
| 87 |
+
-6.8205 16.2383 23.3421 H 0 0 0 0 0
|
| 88 |
+
-10.4254 16.7160 20.9775 H 0 0 0 0 0
|
| 89 |
+
-11.8050 16.1728 22.9874 H 0 0 0 0 0
|
| 90 |
+
-10.7016 15.6888 25.1828 H 0 0 0 0 0
|
| 91 |
+
-2.8967 15.8909 17.9493 H 0 0 0 0 0
|
| 92 |
+
-4.1181 17.8714 16.6813 H 0 0 0 0 0
|
| 93 |
+
-10.7884 13.4130 33.9958 H 0 0 0 0 0
|
| 94 |
+
-6.1092 15.9609 21.6917 H 0 0 0 0 0
|
| 95 |
+
-12.2011 18.5006 29.6081 H 0 0 0 0 0
|
| 96 |
+
-10.7609 20.1697 27.1541 H 0 0 0 0 0
|
| 97 |
+
1 48 2 0 0 0
|
| 98 |
+
1 43 1 0 0 0
|
| 99 |
+
1 42 1 0 0 0
|
| 100 |
+
42 3 1 0 0 0
|
| 101 |
+
42 2 1 0 0 0
|
| 102 |
+
2 8 1 0 0 0
|
| 103 |
+
8 13 4 0 0 0
|
| 104 |
+
8 9 4 0 0 0
|
| 105 |
+
9 10 4 0 0 0
|
| 106 |
+
10 14 1 0 0 0
|
| 107 |
+
10 11 4 0 0 0
|
| 108 |
+
11 12 4 0 0 0
|
| 109 |
+
12 13 4 0 0 0
|
| 110 |
+
14 51 2 0 0 0
|
| 111 |
+
14 44 1 0 0 0
|
| 112 |
+
44 15 1 0 0 0
|
| 113 |
+
15 45 4 0 0 0
|
| 114 |
+
15 53 4 0 0 0
|
| 115 |
+
53 17 4 0 0 0
|
| 116 |
+
17 16 4 0 0 0
|
| 117 |
+
16 45 4 0 0 0
|
| 118 |
+
3 18 1 0 0 0
|
| 119 |
+
3 4 1 0 0 0
|
| 120 |
+
4 49 1 0 0 0
|
| 121 |
+
4 5 1 0 0 0
|
| 122 |
+
5 50 1 0 0 0
|
| 123 |
+
5 6 1 0 0 0
|
| 124 |
+
6 43 1 0 0 0
|
| 125 |
+
6 25 1 0 0 0
|
| 126 |
+
25 26 1 0 0 0
|
| 127 |
+
26 31 4 0 0 0
|
| 128 |
+
26 27 4 0 0 0
|
| 129 |
+
27 28 4 0 0 0
|
| 130 |
+
28 29 4 0 0 0
|
| 131 |
+
29 30 4 0 0 0
|
| 132 |
+
30 31 4 0 0 0
|
| 133 |
+
43 7 1 0 0 0
|
| 134 |
+
7 32 1 0 0 0
|
| 135 |
+
32 37 4 0 0 0
|
| 136 |
+
32 33 4 0 0 0
|
| 137 |
+
33 34 4 0 0 0
|
| 138 |
+
34 38 1 0 0 0
|
| 139 |
+
34 35 4 0 0 0
|
| 140 |
+
35 36 4 0 0 0
|
| 141 |
+
36 37 4 0 0 0
|
| 142 |
+
38 46 1 0 0 0
|
| 143 |
+
38 52 2 0 0 0
|
| 144 |
+
46 39 1 0 0 0
|
| 145 |
+
39 47 4 0 0 0
|
| 146 |
+
39 54 4 0 0 0
|
| 147 |
+
54 41 4 0 0 0
|
| 148 |
+
41 40 4 0 0 0
|
| 149 |
+
40 47 4 0 0 0
|
| 150 |
+
18 19 1 0 0 0
|
| 151 |
+
19 24 4 0 0 0
|
| 152 |
+
19 20 4 0 0 0
|
| 153 |
+
20 21 4 0 0 0
|
| 154 |
+
21 22 4 0 0 0
|
| 155 |
+
22 23 4 0 0 0
|
| 156 |
+
23 24 4 0 0 0
|
| 157 |
+
2 55 1 0 0 0
|
| 158 |
+
2 56 1 0 0 0
|
| 159 |
+
3 57 1 0 0 0
|
| 160 |
+
4 58 1 0 0 0
|
| 161 |
+
5 59 1 0 0 0
|
| 162 |
+
6 60 1 0 0 0
|
| 163 |
+
7 61 1 0 0 0
|
| 164 |
+
7 62 1 0 0 0
|
| 165 |
+
9 63 1 0 0 0
|
| 166 |
+
11 64 1 0 0 0
|
| 167 |
+
12 65 1 0 0 0
|
| 168 |
+
13 66 1 0 0 0
|
| 169 |
+
16 67 1 0 0 0
|
| 170 |
+
17 68 1 0 0 0
|
| 171 |
+
18 69 1 0 0 0
|
| 172 |
+
18 70 1 0 0 0
|
| 173 |
+
20 71 1 0 0 0
|
| 174 |
+
21 72 1 0 0 0
|
| 175 |
+
22 73 1 0 0 0
|
| 176 |
+
23 74 1 0 0 0
|
| 177 |
+
24 75 1 0 0 0
|
| 178 |
+
25 76 1 0 0 0
|
| 179 |
+
25 77 1 0 0 0
|
| 180 |
+
27 78 1 0 0 0
|
| 181 |
+
28 79 1 0 0 0
|
| 182 |
+
29 80 1 0 0 0
|
| 183 |
+
30 81 1 0 0 0
|
| 184 |
+
31 82 1 0 0 0
|
| 185 |
+
33 83 1 0 0 0
|
| 186 |
+
35 84 1 0 0 0
|
| 187 |
+
36 85 1 0 0 0
|
| 188 |
+
37 86 1 0 0 0
|
| 189 |
+
40 87 1 0 0 0
|
| 190 |
+
41 88 1 0 0 0
|
| 191 |
+
44 89 1 0 0 0
|
| 192 |
+
46 90 1 0 0 0
|
| 193 |
+
49 91 1 0 0 0
|
| 194 |
+
50 92 1 0 0 0
|
| 195 |
+
M END
|
| 196 |
+
$$$$
|
1qbr/1qbr_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qbr/1qbr_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qft/1qft_ligand.mol2
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:34:33 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qft_ligand
|
| 7 |
+
18 18 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 71.8720 47.2080 26.1100 N.4 1 HSM 0.2196
|
| 14 |
+
2 CA 72.6830 46.2330 25.3940 C.3 1 HSM -0.0294
|
| 15 |
+
3 CB 73.0430 45.0470 26.2970 C.3 1 HSM 0.0142
|
| 16 |
+
4 CG 73.7210 43.9370 25.5650 C.2 1 HSM -0.0021
|
| 17 |
+
5 ND1 75.0750 43.9390 25.2840 N.2 1 HSM -0.3253
|
| 18 |
+
6 CD2 73.2220 42.8020 25.0140 C.2 1 HSM 0.0291
|
| 19 |
+
7 CE1 75.3780 42.8580 24.5830 C.2 1 HSM 0.0907
|
| 20 |
+
8 NE2 74.2700 42.1500 24.4040 N.pl3 1 HSM -0.2752
|
| 21 |
+
9 H1 71.6494 47.9757 25.4959 H 1 HSM 0.1995
|
| 22 |
+
10 H2 72.3855 47.5525 26.9060 H 1 HSM 0.1995
|
| 23 |
+
11 H3 71.0197 46.7707 26.4236 H 1 HSM 0.1995
|
| 24 |
+
12 H4 73.6089 46.7179 25.0512 H 1 HSM 0.0830
|
| 25 |
+
13 H5 72.1184 45.8646 24.5248 H 1 HSM 0.0830
|
| 26 |
+
14 H6 72.1183 44.6561 26.7465 H 1 HSM 0.0424
|
| 27 |
+
15 H7 73.7147 45.4036 27.0917 H 1 HSM 0.0424
|
| 28 |
+
16 H8 72.1858 42.4688 25.0479 H 1 HSM 0.0729
|
| 29 |
+
17 H9 76.3686 42.5943 24.2154 H 1 HSM 0.1199
|
| 30 |
+
18 H10 74.2047 41.2584 23.8924 H 1 HSM 0.2361
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 2 1 1
|
| 33 |
+
2 2 3 1
|
| 34 |
+
3 3 4 1
|
| 35 |
+
4 4 6 2
|
| 36 |
+
5 4 5 1
|
| 37 |
+
6 5 7 2
|
| 38 |
+
7 7 8 1
|
| 39 |
+
8 8 6 1
|
| 40 |
+
9 1 9 1
|
| 41 |
+
10 1 10 1
|
| 42 |
+
11 1 11 1
|
| 43 |
+
12 2 12 1
|
| 44 |
+
13 2 13 1
|
| 45 |
+
14 3 14 1
|
| 46 |
+
15 3 15 1
|
| 47 |
+
16 6 16 1
|
| 48 |
+
17 7 17 1
|
| 49 |
+
18 8 18 1
|
| 50 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 51 |
+
1 HSM 1
|
| 52 |
+
|
1qft/1qft_ligand.sdf
ADDED
|
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qft_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
17 17 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
71.8720 47.2080 26.1100 N 0 3 0 0 0
|
| 6 |
+
72.6830 46.2330 25.3940 C 0 0 0 0 0
|
| 7 |
+
73.0430 45.0470 26.2970 C 0 0 0 0 0
|
| 8 |
+
73.7210 43.9370 25.5650 C 0 0 0 0 0
|
| 9 |
+
75.0750 43.9390 25.2840 N 0 0 0 0 0
|
| 10 |
+
73.2220 42.8020 25.0140 C 0 0 0 0 0
|
| 11 |
+
75.3780 42.8580 24.5830 C 0 0 0 0 0
|
| 12 |
+
74.2700 42.1500 24.4040 N 0 0 0 0 0
|
| 13 |
+
71.6474 47.9843 25.4876 H 0 0 0 0 0
|
| 14 |
+
71.0099 46.7643 26.4269 H 0 0 0 0 0
|
| 15 |
+
72.3926 47.5558 26.9152 H 0 0 0 0 0
|
| 16 |
+
73.6041 46.7164 25.0684 H 0 0 0 0 0
|
| 17 |
+
72.1130 45.8629 24.5418 H 0 0 0 0 0
|
| 18 |
+
72.1149 44.6523 26.7104 H 0 0 0 0 0
|
| 19 |
+
73.7319 45.4094 27.0601 H 0 0 0 0 0
|
| 20 |
+
72.1848 42.4685 25.0479 H 0 0 0 0 0
|
| 21 |
+
76.3695 42.5941 24.2151 H 0 0 0 0 0
|
| 22 |
+
2 1 1 0 0 0
|
| 23 |
+
2 3 1 0 0 0
|
| 24 |
+
3 4 1 0 0 0
|
| 25 |
+
4 6 4 0 0 0
|
| 26 |
+
4 5 4 0 0 0
|
| 27 |
+
5 7 4 0 0 0
|
| 28 |
+
7 8 4 0 0 0
|
| 29 |
+
8 6 4 0 0 0
|
| 30 |
+
1 9 1 0 0 0
|
| 31 |
+
1 10 1 0 0 0
|
| 32 |
+
1 11 1 0 0 0
|
| 33 |
+
2 12 1 0 0 0
|
| 34 |
+
2 13 1 0 0 0
|
| 35 |
+
3 14 1 0 0 0
|
| 36 |
+
3 15 1 0 0 0
|
| 37 |
+
6 16 1 0 0 0
|
| 38 |
+
7 17 1 0 0 0
|
| 39 |
+
M END
|
| 40 |
+
$$$$
|
1qft/1qft_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qft/1qft_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ulg/1ulg_ligand.mol2
ADDED
|
@@ -0,0 +1,119 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:10 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ulg_ligand
|
| 7 |
+
51 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -33.8070 -20.4010 -17.0060 C.3 1 NON 0.1884
|
| 14 |
+
2 C2 -33.1600 -21.2000 -15.8670 C.3 1 NON 0.1341
|
| 15 |
+
3 C3 -34.1960 -21.4830 -14.7750 C.3 1 NON 0.1141
|
| 16 |
+
4 C4 -34.8490 -20.1780 -14.3190 C.3 1 NON 0.1119
|
| 17 |
+
5 C5 -35.4340 -19.4450 -15.5270 C.3 1 NON 0.1130
|
| 18 |
+
6 C6 -36.0340 -18.1030 -15.1540 C.3 1 NON 0.0730
|
| 19 |
+
7 O2 -32.6480 -22.4250 -16.3730 O.3 1 NON -0.3841
|
| 20 |
+
8 O3 -33.5710 -22.1150 -13.6690 O.3 1 NON -0.3864
|
| 21 |
+
9 O4 -33.8770 -19.3570 -13.6880 O.3 1 NON -0.3865
|
| 22 |
+
10 O5 -34.3980 -19.1940 -16.5020 O.3 1 NON -0.3405
|
| 23 |
+
11 O6 -36.3090 -17.3230 -16.3080 O.3 1 NON -0.3924
|
| 24 |
+
12 C1 -32.4550 -19.7700 -21.6780 C.3 1 NON 0.1823
|
| 25 |
+
13 C2 -32.0000 -20.0460 -20.2320 C.3 1 NON 0.1211
|
| 26 |
+
14 C3 -33.2190 -20.2470 -19.3260 C.3 1 NON 0.1176
|
| 27 |
+
15 C4 -34.3220 -19.2670 -19.7220 C.3 1 NON 0.1120
|
| 28 |
+
16 C5 -34.8070 -19.5970 -21.1440 C.3 1 NON 0.1130
|
| 29 |
+
17 C6 -36.0360 -20.4950 -21.1390 C.3 1 NON 0.0730
|
| 30 |
+
18 C7 -29.9340 -21.2560 -20.6860 C.2 1 NON 0.1733
|
| 31 |
+
19 C8 -29.3630 -19.9860 -21.3140 C.3 1 NON 0.0257
|
| 32 |
+
20 N2 -31.1740 -21.2430 -20.1920 N.am 1 NON -0.2766
|
| 33 |
+
21 O1 -32.4840 -18.4030 -21.9070 O.3 1 NON -0.3651
|
| 34 |
+
22 O3 -32.8480 -20.0500 -17.9450 O.3 1 NON -0.3403
|
| 35 |
+
23 O4 -33.8080 -17.9430 -19.6950 O.3 1 NON -0.3865
|
| 36 |
+
24 O5 -33.7770 -20.2920 -21.9010 O.3 1 NON -0.3410
|
| 37 |
+
25 O6 -36.7300 -20.4280 -19.8990 O.3 1 NON -0.3924
|
| 38 |
+
26 O7 -29.2350 -22.2670 -20.6510 O.2 1 NON -0.3974
|
| 39 |
+
27 H1 -34.5824 -21.0181 -17.4834 H 1 NON 0.0938
|
| 40 |
+
28 H2 -32.3346 -20.6131 -15.4377 H 1 NON 0.0671
|
| 41 |
+
29 H3 -34.9710 -22.1502 -15.1803 H 1 NON 0.0648
|
| 42 |
+
30 H4 -35.6547 -20.4037 -13.6049 H 1 NON 0.0647
|
| 43 |
+
31 H5 -36.2157 -20.0765 -15.9744 H 1 NON 0.0647
|
| 44 |
+
32 H6 -35.3242 -17.5584 -14.5141 H 1 NON 0.0584
|
| 45 |
+
33 H7 -36.9711 -18.2701 -14.6027 H 1 NON 0.0584
|
| 46 |
+
34 H8 -32.0063 -22.2433 -17.0496 H 1 NON 0.2101
|
| 47 |
+
35 H9 -32.9072 -21.5381 -13.3097 H 1 NON 0.2100
|
| 48 |
+
36 H10 -34.2853 -18.5490 -13.4002 H 1 NON 0.2100
|
| 49 |
+
37 H11 -35.5022 -17.1718 -16.7863 H 1 NON 0.2095
|
| 50 |
+
38 H12 -31.7504 -20.2467 -22.3754 H 1 NON 0.0932
|
| 51 |
+
39 H13 -31.4150 -19.1883 -19.8686 H 1 NON 0.0633
|
| 52 |
+
40 H14 -33.5921 -21.2742 -19.4510 H 1 NON 0.0649
|
| 53 |
+
41 H15 -35.1617 -19.3512 -19.0165 H 1 NON 0.0647
|
| 54 |
+
42 H16 -35.0547 -18.6526 -21.6507 H 1 NON 0.0647
|
| 55 |
+
43 H17 -35.7196 -21.5337 -21.3150 H 1 NON 0.0584
|
| 56 |
+
44 H18 -36.7138 -20.1766 -21.9447 H 1 NON 0.0584
|
| 57 |
+
45 H19 -28.3385 -20.1791 -21.6649 H 1 NON 0.0467
|
| 58 |
+
46 H20 -29.3482 -19.1810 -20.5645 H 1 NON 0.0467
|
| 59 |
+
47 H21 -29.9910 -19.6833 -22.1649 H 1 NON 0.0467
|
| 60 |
+
48 H22 -31.5447 -22.0773 -19.7840 H 1 NON 0.1857
|
| 61 |
+
49 H23 -33.1010 -17.9961 -21.3101 H 1 NON 0.2126
|
| 62 |
+
50 H24 -33.0812 -17.8742 -20.3029 H 1 NON 0.2100
|
| 63 |
+
51 H25 -37.4888 -20.9987 -19.9308 H 1 NON 0.2095
|
| 64 |
+
@<TRIPOS>BOND
|
| 65 |
+
1 1 2 1
|
| 66 |
+
2 1 10 1
|
| 67 |
+
3 22 1 1
|
| 68 |
+
4 2 3 1
|
| 69 |
+
5 2 7 1
|
| 70 |
+
6 3 4 1
|
| 71 |
+
7 3 8 1
|
| 72 |
+
8 5 4 1
|
| 73 |
+
9 4 9 1
|
| 74 |
+
10 5 6 1
|
| 75 |
+
11 10 5 1
|
| 76 |
+
12 6 11 1
|
| 77 |
+
13 13 12 1
|
| 78 |
+
14 12 21 1
|
| 79 |
+
15 12 24 1
|
| 80 |
+
16 13 14 1
|
| 81 |
+
17 20 13 1
|
| 82 |
+
18 14 15 1
|
| 83 |
+
19 14 22 1
|
| 84 |
+
20 15 16 1
|
| 85 |
+
21 15 23 1
|
| 86 |
+
22 16 17 1
|
| 87 |
+
23 24 16 1
|
| 88 |
+
24 17 25 1
|
| 89 |
+
25 18 19 1
|
| 90 |
+
26 18 20 am
|
| 91 |
+
27 18 26 2
|
| 92 |
+
28 1 27 1
|
| 93 |
+
29 2 28 1
|
| 94 |
+
30 3 29 1
|
| 95 |
+
31 4 30 1
|
| 96 |
+
32 5 31 1
|
| 97 |
+
33 6 32 1
|
| 98 |
+
34 6 33 1
|
| 99 |
+
35 7 34 1
|
| 100 |
+
36 8 35 1
|
| 101 |
+
37 9 36 1
|
| 102 |
+
38 11 37 1
|
| 103 |
+
39 12 38 1
|
| 104 |
+
40 13 39 1
|
| 105 |
+
41 14 40 1
|
| 106 |
+
42 15 41 1
|
| 107 |
+
43 16 42 1
|
| 108 |
+
44 17 43 1
|
| 109 |
+
45 17 44 1
|
| 110 |
+
46 19 45 1
|
| 111 |
+
47 19 46 1
|
| 112 |
+
48 19 47 1
|
| 113 |
+
49 20 48 1
|
| 114 |
+
50 21 49 1
|
| 115 |
+
51 23 50 1
|
| 116 |
+
52 25 51 1
|
| 117 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 118 |
+
1 NON 1
|
| 119 |
+
|
1ulg/1ulg_ligand.sdf
ADDED
|
@@ -0,0 +1,109 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ulg_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
51 52 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-33.8070 -20.4010 -17.0060 C 0 0 0 0 0
|
| 6 |
+
-33.1600 -21.2000 -15.8670 C 0 0 0 0 0
|
| 7 |
+
-34.1960 -21.4830 -14.7750 C 0 0 0 0 0
|
| 8 |
+
-34.8490 -20.1780 -14.3190 C 0 0 0 0 0
|
| 9 |
+
-35.4340 -19.4450 -15.5270 C 0 0 0 0 0
|
| 10 |
+
-36.0340 -18.1030 -15.1540 C 0 0 0 0 0
|
| 11 |
+
-32.6480 -22.4250 -16.3730 O 0 0 0 0 0
|
| 12 |
+
-33.5710 -22.1150 -13.6690 O 0 0 0 0 0
|
| 13 |
+
-33.8770 -19.3570 -13.6880 O 0 0 0 0 0
|
| 14 |
+
-34.3980 -19.1940 -16.5020 O 0 0 0 0 0
|
| 15 |
+
-36.3090 -17.3230 -16.3080 O 0 0 0 0 0
|
| 16 |
+
-32.4550 -19.7700 -21.6780 C 0 0 0 0 0
|
| 17 |
+
-32.0000 -20.0460 -20.2320 C 0 0 0 0 0
|
| 18 |
+
-33.2190 -20.2470 -19.3260 C 0 0 0 0 0
|
| 19 |
+
-34.3220 -19.2670 -19.7220 C 0 0 0 0 0
|
| 20 |
+
-34.8070 -19.5970 -21.1440 C 0 0 0 0 0
|
| 21 |
+
-36.0360 -20.4950 -21.1390 C 0 0 0 0 0
|
| 22 |
+
-29.9340 -21.2560 -20.6860 C 0 0 0 0 0
|
| 23 |
+
-29.3630 -19.9860 -21.3140 C 0 0 0 0 0
|
| 24 |
+
-31.1740 -21.2430 -20.1920 N 0 0 0 0 0
|
| 25 |
+
-32.4840 -18.4030 -21.9070 O 0 0 0 0 0
|
| 26 |
+
-32.8480 -20.0500 -17.9450 O 0 0 0 0 0
|
| 27 |
+
-33.8080 -17.9430 -19.6950 O 0 0 0 0 0
|
| 28 |
+
-33.7770 -20.2920 -21.9010 O 0 0 0 0 0
|
| 29 |
+
-36.7300 -20.4280 -19.8990 O 0 0 0 0 0
|
| 30 |
+
-29.2350 -22.2670 -20.6510 O 0 0 0 0 0
|
| 31 |
+
-34.5737 -21.0277 -17.4615 H 0 0 0 0 0
|
| 32 |
+
-32.3434 -20.6176 -15.4403 H 0 0 0 0 0
|
| 33 |
+
-34.9632 -22.1425 -15.1807 H 0 0 0 0 0
|
| 34 |
+
-35.6486 -20.4015 -13.6128 H 0 0 0 0 0
|
| 35 |
+
-36.2166 -20.0890 -15.9282 H 0 0 0 0 0
|
| 36 |
+
-35.3191 -17.5637 -14.5326 H 0 0 0 0 0
|
| 37 |
+
-36.9690 -18.2767 -14.6214 H 0 0 0 0 0
|
| 38 |
+
-31.9995 -22.2414 -17.0567 H 0 0 0 0 0
|
| 39 |
+
-33.1622 -22.9338 -13.9588 H 0 0 0 0 0
|
| 40 |
+
-33.5119 -19.8199 -12.9304 H 0 0 0 0 0
|
| 41 |
+
-36.6869 -16.4817 -16.0416 H 0 0 0 0 0
|
| 42 |
+
-31.7507 -20.2553 -22.3537 H 0 0 0 0 0
|
| 43 |
+
-31.4228 -19.1912 -19.8794 H 0 0 0 0 0
|
| 44 |
+
-33.5893 -21.2652 -19.4449 H 0 0 0 0 0
|
| 45 |
+
-35.1539 -19.3493 -19.0225 H 0 0 0 0 0
|
| 46 |
+
-35.0495 -18.6381 -21.6020 H 0 0 0 0 0
|
| 47 |
+
-35.7111 -21.5235 -21.2961 H 0 0 0 0 0
|
| 48 |
+
-36.7093 -20.1609 -21.9284 H 0 0 0 0 0
|
| 49 |
+
-28.4684 -19.6836 -20.7696 H 0 0 0 0 0
|
| 50 |
+
-29.1076 -20.1804 -22.3557 H 0 0 0 0 0
|
| 51 |
+
-30.1069 -19.1910 -21.2632 H 0 0 0 0 0
|
| 52 |
+
-31.5521 -22.0940 -19.7758 H 0 0 0 0 0
|
| 53 |
+
-32.7680 -18.2367 -22.8088 H 0 0 0 0 0
|
| 54 |
+
-34.5008 -17.3268 -19.9438 H 0 0 0 0 0
|
| 55 |
+
-37.4968 -21.0047 -19.9312 H 0 0 0 0 0
|
| 56 |
+
1 2 1 0 0 0
|
| 57 |
+
1 10 1 0 0 0
|
| 58 |
+
22 1 1 0 0 0
|
| 59 |
+
2 3 1 0 0 0
|
| 60 |
+
2 7 1 0 0 0
|
| 61 |
+
3 4 1 0 0 0
|
| 62 |
+
3 8 1 0 0 0
|
| 63 |
+
5 4 1 0 0 0
|
| 64 |
+
4 9 1 0 0 0
|
| 65 |
+
5 6 1 0 0 0
|
| 66 |
+
10 5 1 0 0 0
|
| 67 |
+
6 11 1 0 0 0
|
| 68 |
+
13 12 1 0 0 0
|
| 69 |
+
12 21 1 0 0 0
|
| 70 |
+
12 24 1 0 0 0
|
| 71 |
+
13 14 1 0 0 0
|
| 72 |
+
20 13 1 0 0 0
|
| 73 |
+
14 15 1 0 0 0
|
| 74 |
+
14 22 1 0 0 0
|
| 75 |
+
15 16 1 0 0 0
|
| 76 |
+
15 23 1 0 0 0
|
| 77 |
+
16 17 1 0 0 0
|
| 78 |
+
24 16 1 0 0 0
|
| 79 |
+
17 25 1 0 0 0
|
| 80 |
+
18 19 1 0 0 0
|
| 81 |
+
18 20 1 0 0 0
|
| 82 |
+
18 26 2 0 0 0
|
| 83 |
+
1 27 1 0 0 0
|
| 84 |
+
2 28 1 0 0 0
|
| 85 |
+
3 29 1 0 0 0
|
| 86 |
+
4 30 1 0 0 0
|
| 87 |
+
5 31 1 0 0 0
|
| 88 |
+
6 32 1 0 0 0
|
| 89 |
+
6 33 1 0 0 0
|
| 90 |
+
7 34 1 0 0 0
|
| 91 |
+
8 35 1 0 0 0
|
| 92 |
+
9 36 1 0 0 0
|
| 93 |
+
11 37 1 0 0 0
|
| 94 |
+
12 38 1 0 0 0
|
| 95 |
+
13 39 1 0 0 0
|
| 96 |
+
14 40 1 0 0 0
|
| 97 |
+
15 41 1 0 0 0
|
| 98 |
+
16 42 1 0 0 0
|
| 99 |
+
17 43 1 0 0 0
|
| 100 |
+
17 44 1 0 0 0
|
| 101 |
+
19 45 1 0 0 0
|
| 102 |
+
19 46 1 0 0 0
|
| 103 |
+
19 47 1 0 0 0
|
| 104 |
+
20 48 1 0 0 0
|
| 105 |
+
21 49 1 0 0 0
|
| 106 |
+
23 50 1 0 0 0
|
| 107 |
+
25 51 1 0 0 0
|
| 108 |
+
M END
|
| 109 |
+
$$$$
|
1ulg/1ulg_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1191 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
|
| 2 |
+
ATOM 1 N MET A 1 -40.638 -15.025 12.672 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA MET A 1 -40.408 -16.467 12.688 1.00 0.00 C
|
| 4 |
+
ATOM 3 C MET A 1 -39.103 -16.818 11.980 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB MET A 1 -41.575 -17.205 12.030 1.00 0.00 C
|
| 6 |
+
ATOM 5 O MET A 1 -38.765 -16.216 10.959 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG MET A 1 -41.609 -18.694 12.336 1.00 0.00 C
|
| 8 |
+
ATOM 7 SD MET A 1 -43.319 -19.346 12.463 1.00 0.00 S
|
| 9 |
+
ATOM 8 CE MET A 1 -43.028 -20.806 13.501 1.00 0.00 C
|
| 10 |
+
ATOM 9 N LEU A 2 -38.452 -17.801 12.525 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA LEU A 2 -37.136 -18.209 12.048 1.00 0.00 C
|
| 12 |
+
ATOM 11 C LEU A 2 -37.176 -19.629 11.491 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB LEU A 2 -36.105 -18.120 13.175 1.00 0.00 C
|
| 14 |
+
ATOM 13 O LEU A 2 -37.683 -20.543 12.146 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG LEU A 2 -34.642 -18.313 12.773 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD1 LEU A 2 -34.141 -17.100 11.998 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD2 LEU A 2 -33.777 -18.561 14.005 1.00 0.00 C
|
| 18 |
+
ATOM 17 N TYR A 3 -36.717 -19.826 10.303 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA TYR A 3 -36.660 -21.123 9.635 1.00 0.00 C
|
| 20 |
+
ATOM 19 C TYR A 3 -35.226 -21.487 9.274 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB TYR A 3 -37.532 -21.117 8.375 1.00 0.00 C
|
| 22 |
+
ATOM 21 O TYR A 3 -34.397 -20.607 9.033 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG TYR A 3 -38.962 -20.710 8.628 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 TYR A 3 -39.946 -21.665 8.871 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD2 TYR A 3 -39.333 -19.369 8.625 1.00 0.00 C
|
| 26 |
+
ATOM 25 CE1 TYR A 3 -41.268 -21.295 9.103 1.00 0.00 C
|
| 27 |
+
ATOM 26 CE2 TYR A 3 -40.651 -18.987 8.855 1.00 0.00 C
|
| 28 |
+
ATOM 27 OH TYR A 3 -42.915 -19.582 9.323 1.00 0.00 O
|
| 29 |
+
ATOM 28 CZ TYR A 3 -41.609 -19.956 9.094 1.00 0.00 C
|
| 30 |
+
ATOM 29 N HIS A 4 -34.964 -22.745 9.272 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA HIS A 4 -33.774 -23.290 8.629 1.00 0.00 C
|
| 32 |
+
ATOM 31 C HIS A 4 -34.116 -23.920 7.281 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB HIS A 4 -33.101 -24.323 9.534 1.00 0.00 C
|
| 34 |
+
ATOM 33 O HIS A 4 -34.898 -24.870 7.217 1.00 0.00 O
|
| 35 |
+
ATOM 34 CG HIS A 4 -32.563 -23.747 10.805 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD2 HIS A 4 -31.322 -23.316 11.131 1.00 0.00 C
|
| 37 |
+
ATOM 36 ND1 HIS A 4 -33.342 -23.563 11.927 1.00 0.00 N
|
| 38 |
+
ATOM 37 CE1 HIS A 4 -32.601 -23.043 12.891 1.00 0.00 C
|
| 39 |
+
ATOM 38 NE2 HIS A 4 -31.372 -22.882 12.433 1.00 0.00 N
|
| 40 |
+
ATOM 39 N LEU A 5 -33.561 -23.373 6.273 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA LEU A 5 -33.859 -23.772 4.902 1.00 0.00 C
|
| 42 |
+
ATOM 41 C LEU A 5 -32.654 -24.454 4.261 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB LEU A 5 -34.275 -22.558 4.068 1.00 0.00 C
|
| 44 |
+
ATOM 43 O LEU A 5 -31.620 -23.820 4.041 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG LEU A 5 -34.523 -22.808 2.580 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD1 LEU A 5 -35.545 -23.924 2.394 1.00 0.00 C
|
| 47 |
+
ATOM 46 CD2 LEU A 5 -34.987 -21.529 1.892 1.00 0.00 C
|
| 48 |
+
ATOM 47 N PHE A 6 -32.770 -25.702 4.001 1.00 0.00 N
|
| 49 |
+
ATOM 48 CA PHE A 6 -31.714 -26.514 3.410 1.00 0.00 C
|
| 50 |
+
ATOM 49 C PHE A 6 -31.759 -26.438 1.889 1.00 0.00 C
|
| 51 |
+
ATOM 50 CB PHE A 6 -31.835 -27.972 3.867 1.00 0.00 C
|
| 52 |
+
ATOM 51 O PHE A 6 -32.816 -26.188 1.306 1.00 0.00 O
|
| 53 |
+
ATOM 52 CG PHE A 6 -31.551 -28.174 5.331 1.00 0.00 C
|
| 54 |
+
ATOM 53 CD1 PHE A 6 -30.282 -28.542 5.762 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD2 PHE A 6 -32.553 -27.998 6.276 1.00 0.00 C
|
| 56 |
+
ATOM 55 CE1 PHE A 6 -30.016 -28.731 7.116 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE2 PHE A 6 -32.295 -28.184 7.630 1.00 0.00 C
|
| 58 |
+
ATOM 57 CZ PHE A 6 -31.026 -28.552 8.048 1.00 0.00 C
|
| 59 |
+
ATOM 58 N VAL A 7 -30.598 -26.677 1.249 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA VAL A 7 -30.520 -26.673 -0.209 1.00 0.00 C
|
| 61 |
+
ATOM 60 C VAL A 7 -31.446 -27.745 -0.778 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB VAL A 7 -29.073 -26.903 -0.700 1.00 0.00 C
|
| 63 |
+
ATOM 62 O VAL A 7 -31.618 -28.808 -0.178 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG1 VAL A 7 -28.614 -28.324 -0.384 1.00 0.00 C
|
| 65 |
+
ATOM 64 CG2 VAL A 7 -28.968 -26.624 -2.198 1.00 0.00 C
|
| 66 |
+
ATOM 65 N ASN A 8 -32.048 -27.522 -1.826 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA ASN A 8 -32.990 -28.357 -2.562 1.00 0.00 C
|
| 68 |
+
ATOM 67 C ASN A 8 -34.204 -28.717 -1.711 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB ASN A 8 -32.301 -29.626 -3.068 1.00 0.00 C
|
| 70 |
+
ATOM 69 O ASN A 8 -34.751 -29.814 -1.835 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG ASN A 8 -31.218 -29.335 -4.088 1.00 0.00 C
|
| 72 |
+
ATOM 71 ND2 ASN A 8 -30.157 -30.135 -4.072 1.00 0.00 N
|
| 73 |
+
ATOM 72 OD1 ASN A 8 -31.333 -28.399 -4.885 1.00 0.00 O
|
| 74 |
+
ATOM 73 N ASN A 9 -34.642 -27.803 -0.968 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA ASN A 9 -35.841 -27.910 -0.143 1.00 0.00 C
|
| 76 |
+
ATOM 75 C ASN A 9 -36.604 -26.591 -0.087 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB ASN A 9 -35.480 -28.376 1.269 1.00 0.00 C
|
| 78 |
+
ATOM 77 O ASN A 9 -36.175 -25.595 -0.674 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG ASN A 9 -36.524 -29.300 1.864 1.00 0.00 C
|
| 80 |
+
ATOM 79 ND2 ASN A 9 -36.076 -30.278 2.643 1.00 0.00 N
|
| 81 |
+
ATOM 80 OD1 ASN A 9 -37.724 -29.138 1.626 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLN A 10 -37.744 -26.567 0.591 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLN A 10 -38.525 -25.364 0.854 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLN A 10 -39.074 -25.365 2.278 1.00 0.00 C
|
| 85 |
+
ATOM 84 CB GLN A 10 -39.671 -25.236 -0.151 1.00 0.00 C
|
| 86 |
+
ATOM 85 O GLN A 10 -39.187 -26.420 2.904 1.00 0.00 O
|
| 87 |
+
ATOM 86 CG GLN A 10 -40.708 -26.346 -0.046 1.00 0.00 C
|
| 88 |
+
ATOM 87 CD GLN A 10 -41.834 -26.195 -1.051 1.00 0.00 C
|
| 89 |
+
ATOM 88 NE2 GLN A 10 -43.071 -26.306 -0.578 1.00 0.00 N
|
| 90 |
+
ATOM 89 OE1 GLN A 10 -41.594 -25.980 -2.244 1.00 0.00 O
|
| 91 |
+
ATOM 90 N VAL A 11 -39.308 -24.261 2.808 1.00 0.00 N
|
| 92 |
+
ATOM 91 CA VAL A 11 -40.023 -24.125 4.073 1.00 0.00 C
|
| 93 |
+
ATOM 92 C VAL A 11 -41.433 -23.602 3.816 1.00 0.00 C
|
| 94 |
+
ATOM 93 CB VAL A 11 -39.275 -23.188 5.048 1.00 0.00 C
|
| 95 |
+
ATOM 94 O VAL A 11 -41.626 -22.687 3.011 1.00 0.00 O
|
| 96 |
+
ATOM 95 CG1 VAL A 11 -37.959 -23.817 5.501 1.00 0.00 C
|
| 97 |
+
ATOM 96 CG2 VAL A 11 -39.026 -21.829 4.397 1.00 0.00 C
|
| 98 |
+
ATOM 97 N LYS A 12 -42.381 -24.250 4.425 1.00 0.00 N
|
| 99 |
+
ATOM 98 CA LYS A 12 -43.735 -23.706 4.470 1.00 0.00 C
|
| 100 |
+
ATOM 99 C LYS A 12 -43.864 -22.641 5.555 1.00 0.00 C
|
| 101 |
+
ATOM 100 CB LYS A 12 -44.753 -24.823 4.708 1.00 0.00 C
|
| 102 |
+
ATOM 101 O LYS A 12 -43.536 -22.889 6.717 1.00 0.00 O
|
| 103 |
+
ATOM 102 CG LYS A 12 -46.201 -24.390 4.520 1.00 0.00 C
|
| 104 |
+
ATOM 103 CD LYS A 12 -47.156 -25.570 4.639 1.00 0.00 C
|
| 105 |
+
ATOM 104 CE LYS A 12 -48.607 -25.135 4.475 1.00 0.00 C
|
| 106 |
+
ATOM 105 NZ LYS A 12 -49.546 -26.292 4.572 1.00 0.00 N
|
| 107 |
+
ATOM 106 N LEU A 13 -44.293 -21.477 5.153 1.00 0.00 N
|
| 108 |
+
ATOM 107 CA LEU A 13 -44.382 -20.364 6.093 1.00 0.00 C
|
| 109 |
+
ATOM 108 C LEU A 13 -45.601 -20.512 6.996 1.00 0.00 C
|
| 110 |
+
ATOM 109 CB LEU A 13 -44.448 -19.032 5.340 1.00 0.00 C
|
| 111 |
+
ATOM 110 O LEU A 13 -46.672 -20.921 6.541 1.00 0.00 O
|
| 112 |
+
ATOM 111 CG LEU A 13 -43.320 -18.759 4.344 1.00 0.00 C
|
| 113 |
+
ATOM 112 CD1 LEU A 13 -43.571 -17.449 3.606 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD2 LEU A 13 -41.973 -18.728 5.057 1.00 0.00 C
|
| 115 |
+
ATOM 114 N GLN A 14 -45.419 -20.256 8.290 1.00 0.00 N
|
| 116 |
+
ATOM 115 CA GLN A 14 -46.535 -20.313 9.229 1.00 0.00 C
|
| 117 |
+
ATOM 116 C GLN A 14 -47.623 -19.313 8.850 1.00 0.00 C
|
| 118 |
+
ATOM 117 CB GLN A 14 -46.050 -20.045 10.655 1.00 0.00 C
|
| 119 |
+
ATOM 118 O GLN A 14 -48.814 -19.620 8.938 1.00 0.00 O
|
| 120 |
+
ATOM 119 CG GLN A 14 -47.128 -20.230 11.715 1.00 0.00 C
|
| 121 |
+
ATOM 120 CD GLN A 14 -46.596 -20.071 13.127 1.00 0.00 C
|
| 122 |
+
ATOM 121 NE2 GLN A 14 -47.498 -19.880 14.082 1.00 0.00 N
|
| 123 |
+
ATOM 122 OE1 GLN A 14 -45.383 -20.120 13.356 1.00 0.00 O
|
| 124 |
+
ATOM 123 N ASN A 15 -47.249 -18.162 8.484 1.00 0.00 N
|
| 125 |
+
ATOM 124 CA ASN A 15 -48.106 -17.125 7.919 1.00 0.00 C
|
| 126 |
+
ATOM 125 C ASN A 15 -47.647 -16.716 6.523 1.00 0.00 C
|
| 127 |
+
ATOM 126 CB ASN A 15 -48.152 -15.905 8.843 1.00 0.00 C
|
| 128 |
+
ATOM 127 O ASN A 15 -46.447 -16.670 6.249 1.00 0.00 O
|
| 129 |
+
ATOM 128 CG ASN A 15 -48.665 -16.241 10.229 1.00 0.00 C
|
| 130 |
+
ATOM 129 ND2 ASN A 15 -47.909 -15.855 11.251 1.00 0.00 N
|
| 131 |
+
ATOM 130 OD1 ASN A 15 -49.731 -16.844 10.381 1.00 0.00 O
|
| 132 |
+
ATOM 131 N ASP A 16 -48.626 -16.407 5.689 1.00 0.00 N
|
| 133 |
+
ATOM 132 CA ASP A 16 -48.274 -16.006 4.331 1.00 0.00 C
|
| 134 |
+
ATOM 133 C ASP A 16 -47.336 -14.801 4.339 1.00 0.00 C
|
| 135 |
+
ATOM 134 CB ASP A 16 -49.533 -15.688 3.521 1.00 0.00 C
|
| 136 |
+
ATOM 135 O ASP A 16 -47.423 -13.947 5.224 1.00 0.00 O
|
| 137 |
+
ATOM 136 CG ASP A 16 -50.340 -16.925 3.169 1.00 0.00 C
|
| 138 |
+
ATOM 137 OD1 ASP A 16 -49.864 -18.055 3.415 1.00 0.00 O
|
| 139 |
+
ATOM 138 OD2 ASP A 16 -51.461 -16.770 2.638 1.00 0.00 O
|
| 140 |
+
ATOM 139 N PHE A 17 -46.357 -14.823 3.479 1.00 0.00 N
|
| 141 |
+
ATOM 140 CA PHE A 17 -45.577 -13.648 3.109 1.00 0.00 C
|
| 142 |
+
ATOM 141 C PHE A 17 -46.410 -12.689 2.267 1.00 0.00 C
|
| 143 |
+
ATOM 142 CB PHE A 17 -44.315 -14.057 2.344 1.00 0.00 C
|
| 144 |
+
ATOM 143 O PHE A 17 -46.574 -12.894 1.063 1.00 0.00 O
|
| 145 |
+
ATOM 144 CG PHE A 17 -43.360 -12.922 2.097 1.00 0.00 C
|
| 146 |
+
ATOM 145 CD1 PHE A 17 -42.547 -12.444 3.117 1.00 0.00 C
|
| 147 |
+
ATOM 146 CD2 PHE A 17 -43.274 -12.331 0.842 1.00 0.00 C
|
| 148 |
+
ATOM 147 CE1 PHE A 17 -41.661 -11.392 2.890 1.00 0.00 C
|
| 149 |
+
ATOM 148 CE2 PHE A 17 -42.393 -11.280 0.608 1.00 0.00 C
|
| 150 |
+
ATOM 149 CZ PHE A 17 -41.588 -10.811 1.634 1.00 0.00 C
|
| 151 |
+
ATOM 150 N LYS A 18 -46.993 -11.750 2.801 1.00 0.00 N
|
| 152 |
+
ATOM 151 CA LYS A 18 -47.992 -10.833 2.260 1.00 0.00 C
|
| 153 |
+
ATOM 152 C LYS A 18 -47.524 -9.384 2.371 1.00 0.00 C
|
| 154 |
+
ATOM 153 CB LYS A 18 -49.329 -11.010 2.979 1.00 0.00 C
|
| 155 |
+
ATOM 154 O LYS A 18 -46.460 -9.111 2.930 1.00 0.00 O
|
| 156 |
+
ATOM 155 CG LYS A 18 -49.275 -10.710 4.469 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD LYS A 18 -50.608 -11.003 5.148 1.00 0.00 C
|
| 158 |
+
ATOM 157 CE LYS A 18 -50.534 -10.768 6.650 1.00 0.00 C
|
| 159 |
+
ATOM 158 NZ LYS A 18 -51.830 -11.080 7.324 1.00 0.00 N
|
| 160 |
+
ATOM 159 N PRO A 19 -48.283 -8.429 1.846 1.00 0.00 N
|
| 161 |
+
ATOM 160 CA PRO A 19 -47.849 -7.034 1.935 1.00 0.00 C
|
| 162 |
+
ATOM 161 C PRO A 19 -47.472 -6.622 3.356 1.00 0.00 C
|
| 163 |
+
ATOM 162 CB PRO A 19 -49.070 -6.251 1.446 1.00 0.00 C
|
| 164 |
+
ATOM 163 O PRO A 19 -48.165 -6.983 4.312 1.00 0.00 O
|
| 165 |
+
ATOM 164 CG PRO A 19 -49.756 -7.172 0.490 1.00 0.00 C
|
| 166 |
+
ATOM 165 CD PRO A 19 -49.642 -8.575 1.014 1.00 0.00 C
|
| 167 |
+
ATOM 166 N GLU A 20 -46.275 -6.002 3.422 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA GLU A 20 -45.667 -5.502 4.651 1.00 0.00 C
|
| 169 |
+
ATOM 168 C GLU A 20 -44.941 -6.616 5.401 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB GLU A 20 -46.724 -4.862 5.554 1.00 0.00 C
|
| 171 |
+
ATOM 170 O GLU A 20 -44.646 -6.481 6.591 1.00 0.00 O
|
| 172 |
+
ATOM 171 CG GLU A 20 -47.404 -3.647 4.940 1.00 0.00 C
|
| 173 |
+
ATOM 172 CD GLU A 20 -48.323 -2.920 5.909 1.00 0.00 C
|
| 174 |
+
ATOM 173 OE1 GLU A 20 -49.051 -3.591 6.674 1.00 0.00 O
|
| 175 |
+
ATOM 174 OE2 GLU A 20 -48.313 -1.669 5.902 1.00 0.00 O
|
| 176 |
+
ATOM 175 N SER A 21 -44.732 -7.735 4.748 1.00 0.00 N
|
| 177 |
+
ATOM 176 CA SER A 21 -43.867 -8.782 5.283 1.00 0.00 C
|
| 178 |
+
ATOM 177 C SER A 21 -42.433 -8.620 4.791 1.00 0.00 C
|
| 179 |
+
ATOM 178 CB SER A 21 -44.395 -10.164 4.894 1.00 0.00 C
|
| 180 |
+
ATOM 179 O SER A 21 -42.203 -8.117 3.689 1.00 0.00 O
|
| 181 |
+
ATOM 180 OG SER A 21 -45.655 -10.409 5.497 1.00 0.00 O
|
| 182 |
+
ATOM 181 N VAL A 22 -41.487 -8.993 5.630 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA VAL A 22 -40.059 -9.006 5.328 1.00 0.00 C
|
| 184 |
+
ATOM 183 C VAL A 22 -39.508 -10.419 5.497 1.00 0.00 C
|
| 185 |
+
ATOM 184 CB VAL A 22 -39.281 -8.018 6.226 1.00 0.00 C
|
| 186 |
+
ATOM 185 O VAL A 22 -39.833 -11.107 6.467 1.00 0.00 O
|
| 187 |
+
ATOM 186 CG1 VAL A 22 -37.797 -8.014 5.864 1.00 0.00 C
|
| 188 |
+
ATOM 187 CG2 VAL A 22 -39.867 -6.612 6.106 1.00 0.00 C
|
| 189 |
+
ATOM 188 N ALA A 23 -38.767 -10.828 4.532 1.00 0.00 N
|
| 190 |
+
ATOM 189 CA ALA A 23 -37.991 -12.060 4.638 1.00 0.00 C
|
| 191 |
+
ATOM 190 C ALA A 23 -36.496 -11.779 4.516 1.00 0.00 C
|
| 192 |
+
ATOM 191 CB ALA A 23 -38.430 -13.060 3.571 1.00 0.00 C
|
| 193 |
+
ATOM 192 O ALA A 23 -36.049 -11.183 3.532 1.00 0.00 O
|
| 194 |
+
ATOM 193 N ALA A 24 -35.732 -12.138 5.535 1.00 0.00 N
|
| 195 |
+
ATOM 194 CA ALA A 24 -34.276 -12.043 5.502 1.00 0.00 C
|
| 196 |
+
ATOM 195 C ALA A 24 -33.638 -13.424 5.380 1.00 0.00 C
|
| 197 |
+
ATOM 196 CB ALA A 24 -33.759 -11.329 6.748 1.00 0.00 C
|
| 198 |
+
ATOM 197 O ALA A 24 -33.807 -14.272 6.261 1.00 0.00 O
|
| 199 |
+
ATOM 198 N ILE A 25 -32.978 -13.653 4.266 1.00 0.00 N
|
| 200 |
+
ATOM 199 CA ILE A 25 -32.226 -14.875 4.009 1.00 0.00 C
|
| 201 |
+
ATOM 200 C ILE A 25 -30.745 -14.640 4.296 1.00 0.00 C
|
| 202 |
+
ATOM 201 CB ILE A 25 -32.419 -15.363 2.556 1.00 0.00 C
|
| 203 |
+
ATOM 202 O ILE A 25 -30.126 -13.750 3.707 1.00 0.00 O
|
| 204 |
+
ATOM 203 CG1 ILE A 25 -33.909 -15.556 2.251 1.00 0.00 C
|
| 205 |
+
ATOM 204 CG2 ILE A 25 -31.638 -16.658 2.312 1.00 0.00 C
|
| 206 |
+
ATOM 205 CD1 ILE A 25 -34.221 -15.726 0.770 1.00 0.00 C
|
| 207 |
+
ATOM 206 N ARG A 26 -30.151 -15.486 5.167 1.00 0.00 N
|
| 208 |
+
ATOM 207 CA ARG A 26 -28.754 -15.308 5.549 1.00 0.00 C
|
| 209 |
+
ATOM 208 C ARG A 26 -28.003 -16.636 5.511 1.00 0.00 C
|
| 210 |
+
ATOM 209 CB ARG A 26 -28.652 -14.689 6.945 1.00 0.00 C
|
| 211 |
+
ATOM 210 O ARG A 26 -28.553 -17.677 5.874 1.00 0.00 O
|
| 212 |
+
ATOM 211 CG ARG A 26 -29.297 -13.317 7.058 1.00 0.00 C
|
| 213 |
+
ATOM 212 CD ARG A 26 -29.145 -12.736 8.458 1.00 0.00 C
|
| 214 |
+
ATOM 213 NE ARG A 26 -29.870 -11.478 8.600 1.00 0.00 N
|
| 215 |
+
ATOM 214 NH1 ARG A 26 -31.896 -12.464 9.110 1.00 0.00 N
|
| 216 |
+
ATOM 215 NH2 ARG A 26 -31.721 -10.181 9.011 1.00 0.00 N
|
| 217 |
+
ATOM 216 CZ ARG A 26 -31.161 -11.377 8.907 1.00 0.00 C
|
| 218 |
+
ATOM 217 N SER A 27 -26.811 -16.531 5.105 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA SER A 27 -25.905 -17.675 5.106 1.00 0.00 C
|
| 220 |
+
ATOM 219 C SER A 27 -24.720 -17.440 6.039 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB SER A 27 -25.401 -17.962 3.691 1.00 0.00 C
|
| 222 |
+
ATOM 221 O SER A 27 -24.270 -16.306 6.205 1.00 0.00 O
|
| 223 |
+
ATOM 222 OG SER A 27 -24.497 -19.054 3.691 1.00 0.00 O
|
| 224 |
+
ATOM 223 N SER A 28 -24.248 -18.558 6.613 1.00 0.00 N
|
| 225 |
+
ATOM 224 CA SER A 28 -23.135 -18.445 7.549 1.00 0.00 C
|
| 226 |
+
ATOM 225 C SER A 28 -21.798 -18.404 6.817 1.00 0.00 C
|
| 227 |
+
ATOM 226 CB SER A 28 -23.146 -19.608 8.541 1.00 0.00 C
|
| 228 |
+
ATOM 227 O SER A 28 -20.771 -18.064 7.408 1.00 0.00 O
|
| 229 |
+
ATOM 228 OG SER A 28 -23.085 -20.850 7.860 1.00 0.00 O
|
| 230 |
+
ATOM 229 N ALA A 29 -21.827 -18.783 5.630 1.00 0.00 N
|
| 231 |
+
ATOM 230 CA ALA A 29 -20.618 -18.781 4.810 1.00 0.00 C
|
| 232 |
+
ATOM 231 C ALA A 29 -20.950 -18.527 3.343 1.00 0.00 C
|
| 233 |
+
ATOM 232 CB ALA A 29 -19.869 -20.102 4.963 1.00 0.00 C
|
| 234 |
+
ATOM 233 O ALA A 29 -22.081 -18.756 2.907 1.00 0.00 O
|
| 235 |
+
ATOM 234 N PHE A 30 -19.994 -18.046 2.701 1.00 0.00 N
|
| 236 |
+
ATOM 235 CA PHE A 30 -20.110 -17.722 1.285 1.00 0.00 C
|
| 237 |
+
ATOM 236 C PHE A 30 -19.076 -18.488 0.468 1.00 0.00 C
|
| 238 |
+
ATOM 237 CB PHE A 30 -19.945 -16.215 1.061 1.00 0.00 C
|
| 239 |
+
ATOM 238 O PHE A 30 -17.886 -18.471 0.789 1.00 0.00 O
|
| 240 |
+
ATOM 239 CG PHE A 30 -20.272 -15.770 -0.340 1.00 0.00 C
|
| 241 |
+
ATOM 240 CD1 PHE A 30 -21.545 -15.956 -0.863 1.00 0.00 C
|
| 242 |
+
ATOM 241 CD2 PHE A 30 -19.304 -15.167 -1.132 1.00 0.00 C
|
| 243 |
+
ATOM 242 CE1 PHE A 30 -21.850 -15.546 -2.160 1.00 0.00 C
|
| 244 |
+
ATOM 243 CE2 PHE A 30 -19.602 -14.753 -2.427 1.00 0.00 C
|
| 245 |
+
ATOM 244 CZ PHE A 30 -20.874 -14.944 -2.939 1.00 0.00 C
|
| 246 |
+
ATOM 245 N ASN A 31 -19.494 -19.236 -0.539 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA ASN A 31 -18.658 -19.948 -1.499 1.00 0.00 C
|
| 248 |
+
ATOM 247 C ASN A 31 -18.512 -19.168 -2.802 1.00 0.00 C
|
| 249 |
+
ATOM 248 CB ASN A 31 -19.223 -21.343 -1.775 1.00 0.00 C
|
| 250 |
+
ATOM 249 O ASN A 31 -19.361 -19.270 -3.690 1.00 0.00 O
|
| 251 |
+
ATOM 250 CG ASN A 31 -18.352 -22.149 -2.717 1.00 0.00 C
|
| 252 |
+
ATOM 251 ND2 ASN A 31 -18.867 -23.285 -3.175 1.00 0.00 N
|
| 253 |
+
ATOM 252 OD1 ASN A 31 -17.225 -21.757 -3.030 1.00 0.00 O
|
| 254 |
+
ATOM 253 N SER A 32 -17.433 -18.496 -2.941 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA SER A 32 -17.235 -17.613 -4.085 1.00 0.00 C
|
| 256 |
+
ATOM 255 C SER A 32 -17.102 -18.407 -5.381 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB SER A 32 -15.994 -16.742 -3.882 1.00 0.00 C
|
| 258 |
+
ATOM 257 O SER A 32 -17.237 -17.850 -6.472 1.00 0.00 O
|
| 259 |
+
ATOM 258 OG SER A 32 -14.844 -17.546 -3.678 1.00 0.00 O
|
| 260 |
+
ATOM 259 N LYS A 33 -16.822 -19.752 -5.282 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA LYS A 33 -16.679 -20.625 -6.443 1.00 0.00 C
|
| 262 |
+
ATOM 261 C LYS A 33 -17.966 -21.399 -6.710 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB LYS A 33 -15.515 -21.597 -6.244 1.00 0.00 C
|
| 264 |
+
ATOM 263 O LYS A 33 -17.982 -22.331 -7.518 1.00 0.00 O
|
| 265 |
+
ATOM 264 CG LYS A 33 -14.156 -20.922 -6.138 1.00 0.00 C
|
| 266 |
+
ATOM 265 CD LYS A 33 -13.030 -21.944 -6.051 1.00 0.00 C
|
| 267 |
+
ATOM 266 CE LYS A 33 -11.669 -21.269 -5.933 1.00 0.00 C
|
| 268 |
+
ATOM 267 NZ LYS A 33 -10.563 -22.267 -5.825 1.00 0.00 N
|
| 269 |
+
ATOM 268 N GLY A 34 -19.006 -21.042 -5.941 1.00 0.00 N
|
| 270 |
+
ATOM 269 CA GLY A 34 -20.276 -21.730 -6.107 1.00 0.00 C
|
| 271 |
+
ATOM 270 C GLY A 34 -20.931 -21.458 -7.448 1.00 0.00 C
|
| 272 |
+
ATOM 271 O GLY A 34 -20.556 -20.516 -8.150 1.00 0.00 O
|
| 273 |
+
ATOM 272 N GLY A 35 -21.817 -22.316 -7.863 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA GLY A 35 -22.588 -22.191 -9.090 1.00 0.00 C
|
| 275 |
+
ATOM 274 C GLY A 35 -23.896 -21.447 -8.897 1.00 0.00 C
|
| 276 |
+
ATOM 275 O GLY A 35 -24.035 -20.657 -7.961 1.00 0.00 O
|
| 277 |
+
ATOM 276 N THR A 36 -24.836 -21.668 -9.753 1.00 0.00 N
|
| 278 |
+
ATOM 277 CA THR A 36 -26.147 -21.027 -9.727 1.00 0.00 C
|
| 279 |
+
ATOM 278 C THR A 36 -26.873 -21.335 -8.420 1.00 0.00 C
|
| 280 |
+
ATOM 279 CB THR A 36 -27.013 -21.480 -10.917 1.00 0.00 C
|
| 281 |
+
ATOM 280 O THR A 36 -26.939 -22.491 -7.998 1.00 0.00 O
|
| 282 |
+
ATOM 281 CG2 THR A 36 -28.418 -20.894 -10.829 1.00 0.00 C
|
| 283 |
+
ATOM 282 OG1 THR A 36 -26.401 -21.046 -12.138 1.00 0.00 O
|
| 284 |
+
ATOM 283 N THR A 37 -27.352 -20.398 -7.777 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA THR A 37 -28.137 -20.464 -6.549 1.00 0.00 C
|
| 286 |
+
ATOM 285 C THR A 37 -29.485 -19.772 -6.730 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB THR A 37 -27.382 -19.823 -5.370 1.00 0.00 C
|
| 288 |
+
ATOM 287 O THR A 37 -29.545 -18.627 -7.183 1.00 0.00 O
|
| 289 |
+
ATOM 288 CG2 THR A 37 -28.194 -19.915 -4.082 1.00 0.00 C
|
| 290 |
+
ATOM 289 OG1 THR A 37 -26.134 -20.501 -5.183 1.00 0.00 O
|
| 291 |
+
ATOM 290 N VAL A 38 -30.562 -20.437 -6.376 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA VAL A 38 -31.903 -19.945 -6.675 1.00 0.00 C
|
| 293 |
+
ATOM 292 C VAL A 38 -32.741 -19.920 -5.397 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB VAL A 38 -32.598 -20.807 -7.751 1.00 0.00 C
|
| 295 |
+
ATOM 294 O VAL A 38 -32.784 -20.907 -4.658 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG1 VAL A 38 -34.020 -20.309 -8.007 1.00 0.00 C
|
| 297 |
+
ATOM 296 CG2 VAL A 38 -31.786 -20.801 -9.044 1.00 0.00 C
|
| 298 |
+
ATOM 297 N PHE A 39 -33.371 -18.843 -5.104 1.00 0.00 N
|
| 299 |
+
ATOM 298 CA PHE A 39 -34.430 -18.729 -4.108 1.00 0.00 C
|
| 300 |
+
ATOM 299 C PHE A 39 -35.764 -18.407 -4.772 1.00 0.00 C
|
| 301 |
+
ATOM 300 CB PHE A 39 -34.085 -17.653 -3.075 1.00 0.00 C
|
| 302 |
+
ATOM 301 O PHE A 39 -35.851 -17.488 -5.590 1.00 0.00 O
|
| 303 |
+
ATOM 302 CG PHE A 39 -32.860 -17.965 -2.259 1.00 0.00 C
|
| 304 |
+
ATOM 303 CD1 PHE A 39 -32.946 -18.773 -1.132 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD2 PHE A 39 -31.621 -17.450 -2.619 1.00 0.00 C
|
| 306 |
+
ATOM 305 CE1 PHE A 39 -31.814 -19.064 -0.375 1.00 0.00 C
|
| 307 |
+
ATOM 306 CE2 PHE A 39 -30.485 -17.736 -1.867 1.00 0.00 C
|
| 308 |
+
ATOM 307 CZ PHE A 39 -30.584 -18.543 -0.745 1.00 0.00 C
|
| 309 |
+
ATOM 308 N ASN A 40 -36.802 -19.129 -4.406 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA ASN A 40 -38.147 -18.904 -4.926 1.00 0.00 C
|
| 311 |
+
ATOM 310 C ASN A 40 -39.142 -18.619 -3.803 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB ASN A 40 -38.610 -20.102 -5.755 1.00 0.00 C
|
| 313 |
+
ATOM 312 O ASN A 40 -39.130 -19.294 -2.773 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG ASN A 40 -37.842 -20.246 -7.054 1.00 0.00 C
|
| 315 |
+
ATOM 314 ND2 ASN A 40 -37.557 -21.482 -7.441 1.00 0.00 N
|
| 316 |
+
ATOM 315 OD1 ASN A 40 -37.507 -19.251 -7.704 1.00 0.00 O
|
| 317 |
+
ATOM 316 N PHE A 41 -39.902 -17.611 -3.971 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA PHE A 41 -41.112 -17.385 -3.188 1.00 0.00 C
|
| 319 |
+
ATOM 318 C PHE A 41 -42.331 -17.963 -3.897 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB PHE A 41 -41.314 -15.889 -2.929 1.00 0.00 C
|
| 321 |
+
ATOM 320 O PHE A 41 -42.677 -17.531 -4.998 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG PHE A 41 -40.305 -15.294 -1.985 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD1 PHE A 41 -40.698 -14.790 -0.752 1.00 0.00 C
|
| 324 |
+
ATOM 323 CD2 PHE A 41 -38.960 -15.239 -2.332 1.00 0.00 C
|
| 325 |
+
ATOM 324 CE1 PHE A 41 -39.767 -14.238 0.125 1.00 0.00 C
|
| 326 |
+
ATOM 325 CE2 PHE A 41 -38.023 -14.689 -1.461 1.00 0.00 C
|
| 327 |
+
ATOM 326 CZ PHE A 41 -38.429 -14.188 -0.235 1.00 0.00 C
|
| 328 |
+
ATOM 327 N LEU A 42 -43.008 -18.927 -3.242 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA LEU A 42 -44.058 -19.711 -3.884 1.00 0.00 C
|
| 330 |
+
ATOM 329 C LEU A 42 -45.409 -19.455 -3.224 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB LEU A 42 -43.723 -21.203 -3.829 1.00 0.00 C
|
| 332 |
+
ATOM 331 O LEU A 42 -45.497 -19.370 -1.996 1.00 0.00 O
|
| 333 |
+
ATOM 332 CG LEU A 42 -42.374 -21.618 -4.419 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD1 LEU A 42 -41.371 -21.893 -3.304 1.00 0.00 C
|
| 335 |
+
ATOM 334 CD2 LEU A 42 -42.535 -22.842 -5.316 1.00 0.00 C
|
| 336 |
+
ATOM 335 N SER A 43 -46.432 -19.407 -4.045 1.00 0.00 N
|
| 337 |
+
ATOM 336 CA SER A 43 -47.784 -19.369 -3.497 1.00 0.00 C
|
| 338 |
+
ATOM 337 C SER A 43 -48.220 -20.748 -3.011 1.00 0.00 C
|
| 339 |
+
ATOM 338 CB SER A 43 -48.773 -18.850 -4.540 1.00 0.00 C
|
| 340 |
+
ATOM 339 O SER A 43 -47.509 -21.735 -3.206 1.00 0.00 O
|
| 341 |
+
ATOM 340 OG SER A 43 -48.970 -19.808 -5.567 1.00 0.00 O
|
| 342 |
+
ATOM 341 N ALA A 44 -49.394 -20.783 -2.347 1.00 0.00 N
|
| 343 |
+
ATOM 342 CA ALA A 44 -49.974 -22.046 -1.900 1.00 0.00 C
|
| 344 |
+
ATOM 343 C ALA A 44 -50.237 -22.977 -3.081 1.00 0.00 C
|
| 345 |
+
ATOM 344 CB ALA A 44 -51.268 -21.794 -1.128 1.00 0.00 C
|
| 346 |
+
ATOM 345 O ALA A 44 -50.145 -24.200 -2.948 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 45 -50.517 -22.417 -4.264 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 45 -50.757 -23.194 -5.470 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 45 -49.484 -23.538 -6.220 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 45 -49.535 -23.972 -7.374 1.00 0.00 O
|
| 351 |
+
ATOM 350 N GLU A 46 -48.267 -23.241 -5.681 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA GLU A 46 -46.941 -23.580 -6.188 1.00 0.00 C
|
| 353 |
+
ATOM 352 C GLU A 46 -46.570 -22.715 -7.389 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB GLU A 46 -46.873 -25.063 -6.565 1.00 0.00 C
|
| 355 |
+
ATOM 354 O GLU A 46 -45.727 -23.100 -8.200 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG GLU A 46 -47.018 -26.006 -5.380 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD GLU A 46 -46.870 -27.471 -5.759 1.00 0.00 C
|
| 358 |
+
ATOM 357 OE1 GLU A 46 -47.101 -27.820 -6.938 1.00 0.00 O
|
| 359 |
+
ATOM 358 OE2 GLU A 46 -46.519 -28.277 -4.868 1.00 0.00 O
|
| 360 |
+
ATOM 359 N ASN A 47 -47.272 -21.577 -7.564 1.00 0.00 N
|
| 361 |
+
ATOM 360 CA ASN A 47 -46.760 -20.547 -8.460 1.00 0.00 C
|
| 362 |
+
ATOM 361 C ASN A 47 -45.481 -19.917 -7.917 1.00 0.00 C
|
| 363 |
+
ATOM 362 CB ASN A 47 -47.820 -19.470 -8.703 1.00 0.00 C
|
| 364 |
+
ATOM 363 O ASN A 47 -45.343 -19.724 -6.708 1.00 0.00 O
|
| 365 |
+
ATOM 364 CG ASN A 47 -49.101 -20.034 -9.286 1.00 0.00 C
|
| 366 |
+
ATOM 365 ND2 ASN A 47 -50.238 -19.564 -8.784 1.00 0.00 N
|
| 367 |
+
ATOM 366 OD1 ASN A 47 -49.071 -20.886 -10.178 1.00 0.00 O
|
| 368 |
+
ATOM 367 N ILE A 48 -44.564 -19.698 -8.783 1.00 0.00 N
|
| 369 |
+
ATOM 368 CA ILE A 48 -43.376 -18.946 -8.396 1.00 0.00 C
|
| 370 |
+
ATOM 369 C ILE A 48 -43.642 -17.449 -8.546 1.00 0.00 C
|
| 371 |
+
ATOM 370 CB ILE A 48 -42.146 -19.358 -9.236 1.00 0.00 C
|
| 372 |
+
ATOM 371 O ILE A 48 -43.695 -16.931 -9.663 1.00 0.00 O
|
| 373 |
+
ATOM 372 CG1 ILE A 48 -41.858 -20.854 -9.061 1.00 0.00 C
|
| 374 |
+
ATOM 373 CG2 ILE A 48 -40.924 -18.518 -8.854 1.00 0.00 C
|
| 375 |
+
ATOM 374 CD1 ILE A 48 -40.777 -21.388 -9.990 1.00 0.00 C
|
| 376 |
+
ATOM 375 N LEU A 49 -43.809 -16.760 -7.417 1.00 0.00 N
|
| 377 |
+
ATOM 376 CA LEU A 49 -44.153 -15.343 -7.411 1.00 0.00 C
|
| 378 |
+
ATOM 377 C LEU A 49 -42.914 -14.481 -7.629 1.00 0.00 C
|
| 379 |
+
ATOM 378 CB LEU A 49 -44.829 -14.960 -6.091 1.00 0.00 C
|
| 380 |
+
ATOM 379 O LEU A 49 -42.982 -13.446 -8.296 1.00 0.00 O
|
| 381 |
+
ATOM 380 CG LEU A 49 -46.034 -15.808 -5.676 1.00 0.00 C
|
| 382 |
+
ATOM 381 CD1 LEU A 49 -46.602 -15.307 -4.352 1.00 0.00 C
|
| 383 |
+
ATOM 382 CD2 LEU A 49 -47.101 -15.789 -6.765 1.00 0.00 C
|
| 384 |
+
ATOM 383 N LEU A 50 -41.847 -14.848 -6.991 1.00 0.00 N
|
| 385 |
+
ATOM 384 CA LEU A 50 -40.539 -14.215 -7.120 1.00 0.00 C
|
| 386 |
+
ATOM 385 C LEU A 50 -39.437 -15.261 -7.237 1.00 0.00 C
|
| 387 |
+
ATOM 386 CB LEU A 50 -40.265 -13.300 -5.923 1.00 0.00 C
|
| 388 |
+
ATOM 387 O LEU A 50 -39.256 -16.082 -6.335 1.00 0.00 O
|
| 389 |
+
ATOM 388 CG LEU A 50 -38.884 -12.645 -5.872 1.00 0.00 C
|
| 390 |
+
ATOM 389 CD1 LEU A 50 -38.720 -11.662 -7.026 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD2 LEU A 50 -38.673 -11.946 -4.534 1.00 0.00 C
|
| 392 |
+
ATOM 391 N HIS A 51 -38.821 -15.239 -8.401 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA HIS A 51 -37.631 -16.033 -8.687 1.00 0.00 C
|
| 394 |
+
ATOM 393 C HIS A 51 -36.369 -15.181 -8.611 1.00 0.00 C
|
| 395 |
+
ATOM 394 CB HIS A 51 -37.742 -16.685 -10.066 1.00 0.00 C
|
| 396 |
+
ATOM 395 O HIS A 51 -36.265 -14.156 -9.289 1.00 0.00 O
|
| 397 |
+
ATOM 396 CG HIS A 51 -36.506 -17.416 -10.485 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD2 HIS A 51 -35.470 -17.035 -11.267 1.00 0.00 C
|
| 399 |
+
ATOM 398 ND1 HIS A 51 -36.237 -18.709 -10.091 1.00 0.00 N
|
| 400 |
+
ATOM 399 CE1 HIS A 51 -35.084 -19.091 -10.614 1.00 0.00 C
|
| 401 |
+
ATOM 400 NE2 HIS A 51 -34.598 -18.093 -11.331 1.00 0.00 N
|
| 402 |
+
ATOM 401 N ILE A 52 -35.479 -15.572 -7.725 1.00 0.00 N
|
| 403 |
+
ATOM 402 CA ILE A 52 -34.153 -14.971 -7.632 1.00 0.00 C
|
| 404 |
+
ATOM 403 C ILE A 52 -33.091 -16.007 -7.992 1.00 0.00 C
|
| 405 |
+
ATOM 404 CB ILE A 52 -33.889 -14.401 -6.221 1.00 0.00 C
|
| 406 |
+
ATOM 405 O ILE A 52 -32.827 -16.930 -7.218 1.00 0.00 O
|
| 407 |
+
ATOM 406 CG1 ILE A 52 -35.039 -13.483 -5.792 1.00 0.00 C
|
| 408 |
+
ATOM 407 CG2 ILE A 52 -32.550 -13.657 -6.180 1.00 0.00 C
|
| 409 |
+
ATOM 408 CD1 ILE A 52 -34.954 -13.018 -4.344 1.00 0.00 C
|
| 410 |
+
ATOM 409 N SER A 53 -32.488 -15.858 -9.162 1.00 0.00 N
|
| 411 |
+
ATOM 410 CA SER A 53 -31.459 -16.773 -9.649 1.00 0.00 C
|
| 412 |
+
ATOM 411 C SER A 53 -30.108 -16.077 -9.762 1.00 0.00 C
|
| 413 |
+
ATOM 412 CB SER A 53 -31.859 -17.354 -11.006 1.00 0.00 C
|
| 414 |
+
ATOM 413 O SER A 53 -29.922 -15.205 -10.614 1.00 0.00 O
|
| 415 |
+
ATOM 414 OG SER A 53 -30.863 -18.243 -11.484 1.00 0.00 O
|
| 416 |
+
ATOM 415 N ILE A 54 -29.226 -16.409 -8.844 1.00 0.00 N
|
| 417 |
+
ATOM 416 CA ILE A 54 -27.863 -15.890 -8.867 1.00 0.00 C
|
| 418 |
+
ATOM 417 C ILE A 54 -26.984 -16.785 -9.738 1.00 0.00 C
|
| 419 |
+
ATOM 418 CB ILE A 54 -27.276 -15.784 -7.442 1.00 0.00 C
|
| 420 |
+
ATOM 419 O ILE A 54 -26.791 -17.964 -9.430 1.00 0.00 O
|
| 421 |
+
ATOM 420 CG1 ILE A 54 -28.249 -15.047 -6.516 1.00 0.00 C
|
| 422 |
+
ATOM 421 CG2 ILE A 54 -25.913 -15.085 -7.471 1.00 0.00 C
|
| 423 |
+
ATOM 422 CD1 ILE A 54 -28.070 -15.377 -5.040 1.00 0.00 C
|
| 424 |
+
ATOM 423 N ARG A 55 -26.493 -16.222 -10.782 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA ARG A 55 -25.750 -16.988 -11.778 1.00 0.00 C
|
| 426 |
+
ATOM 425 C ARG A 55 -24.346 -16.424 -11.966 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB ARG A 55 -26.494 -16.997 -13.114 1.00 0.00 C
|
| 428 |
+
ATOM 427 O ARG A 55 -24.086 -15.701 -12.931 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG ARG A 55 -27.911 -17.544 -13.027 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD ARG A 55 -28.615 -17.504 -14.375 1.00 0.00 C
|
| 431 |
+
ATOM 430 NE ARG A 55 -30.033 -17.830 -14.253 1.00 0.00 N
|
| 432 |
+
ATOM 431 NH1 ARG A 55 -30.511 -17.514 -16.491 1.00 0.00 N
|
| 433 |
+
ATOM 432 NH2 ARG A 55 -32.170 -18.140 -15.038 1.00 0.00 N
|
| 434 |
+
ATOM 433 CZ ARG A 55 -30.901 -17.827 -15.261 1.00 0.00 C
|
| 435 |
+
ATOM 434 N PRO A 56 -23.397 -16.858 -11.121 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA PRO A 56 -22.048 -16.293 -11.189 1.00 0.00 C
|
| 437 |
+
ATOM 436 C PRO A 56 -21.381 -16.521 -12.544 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB PRO A 56 -21.297 -17.035 -10.080 1.00 0.00 C
|
| 439 |
+
ATOM 438 O PRO A 56 -20.671 -15.642 -13.043 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG PRO A 56 -22.357 -17.434 -9.104 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD PRO A 56 -23.612 -17.752 -9.866 1.00 0.00 C
|
| 442 |
+
ATOM 441 N GLY A 57 -21.565 -17.627 -13.183 1.00 0.00 N
|
| 443 |
+
ATOM 442 CA GLY A 57 -20.960 -17.929 -14.469 1.00 0.00 C
|
| 444 |
+
ATOM 443 C GLY A 57 -21.366 -16.960 -15.563 1.00 0.00 C
|
| 445 |
+
ATOM 444 O GLY A 57 -20.602 -16.720 -16.501 1.00 0.00 O
|
| 446 |
+
ATOM 445 N GLU A 58 -22.496 -16.353 -15.393 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA GLU A 58 -23.015 -15.384 -16.355 1.00 0.00 C
|
| 448 |
+
ATOM 447 C GLU A 58 -22.907 -13.960 -15.816 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB GLU A 58 -24.470 -15.703 -16.707 1.00 0.00 C
|
| 450 |
+
ATOM 449 O GLU A 58 -23.283 -13.003 -16.496 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG GLU A 58 -24.652 -17.033 -17.424 1.00 0.00 C
|
| 452 |
+
ATOM 451 CD GLU A 58 -26.110 -17.387 -17.671 1.00 0.00 C
|
| 453 |
+
ATOM 452 OE1 GLU A 58 -26.796 -16.650 -18.415 1.00 0.00 O
|
| 454 |
+
ATOM 453 OE2 GLU A 58 -26.570 -18.411 -17.117 1.00 0.00 O
|
| 455 |
+
ATOM 454 N ASN A 59 -22.462 -13.835 -14.617 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA ASN A 59 -22.349 -12.563 -13.909 1.00 0.00 C
|
| 457 |
+
ATOM 456 C ASN A 59 -23.682 -11.823 -13.871 1.00 0.00 C
|
| 458 |
+
ATOM 457 CB ASN A 59 -21.272 -11.687 -14.551 1.00 0.00 C
|
| 459 |
+
ATOM 458 O ASN A 59 -23.736 -10.620 -14.132 1.00 0.00 O
|
| 460 |
+
ATOM 459 CG ASN A 59 -20.833 -10.548 -13.649 1.00 0.00 C
|
| 461 |
+
ATOM 460 ND2 ASN A 59 -20.352 -9.467 -14.253 1.00 0.00 N
|
| 462 |
+
ATOM 461 OD1 ASN A 59 -20.926 -10.640 -12.423 1.00 0.00 O
|
| 463 |
+
ATOM 462 N VAL A 60 -24.753 -12.546 -13.543 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA VAL A 60 -26.064 -11.905 -13.528 1.00 0.00 C
|
| 465 |
+
ATOM 464 C VAL A 60 -26.911 -12.484 -12.397 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB VAL A 60 -26.793 -12.073 -14.880 1.00 0.00 C
|
| 467 |
+
ATOM 466 O VAL A 60 -26.667 -13.605 -11.943 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG1 VAL A 60 -26.037 -11.350 -15.994 1.00 0.00 C
|
| 469 |
+
ATOM 468 CG2 VAL A 60 -26.958 -13.554 -15.216 1.00 0.00 C
|
| 470 |
+
ATOM 469 N ILE A 61 -27.763 -11.739 -11.916 1.00 0.00 N
|
| 471 |
+
ATOM 470 CA ILE A 61 -28.909 -12.181 -11.130 1.00 0.00 C
|
| 472 |
+
ATOM 471 C ILE A 61 -30.190 -12.003 -11.941 1.00 0.00 C
|
| 473 |
+
ATOM 472 CB ILE A 61 -29.008 -11.411 -9.793 1.00 0.00 C
|
| 474 |
+
ATOM 473 O ILE A 61 -30.451 -10.922 -12.473 1.00 0.00 O
|
| 475 |
+
ATOM 474 CG1 ILE A 61 -27.701 -11.539 -9.004 1.00 0.00 C
|
| 476 |
+
ATOM 475 CG2 ILE A 61 -30.198 -11.914 -8.969 1.00 0.00 C
|
| 477 |
+
ATOM 476 CD1 ILE A 61 -27.645 -10.671 -7.755 1.00 0.00 C
|
| 478 |
+
ATOM 477 N VAL A 62 -30.986 -13.046 -12.031 1.00 0.00 N
|
| 479 |
+
ATOM 478 CA VAL A 62 -32.193 -13.060 -12.850 1.00 0.00 C
|
| 480 |
+
ATOM 479 C VAL A 62 -33.426 -13.142 -11.953 1.00 0.00 C
|
| 481 |
+
ATOM 480 CB VAL A 62 -32.185 -14.236 -13.853 1.00 0.00 C
|
| 482 |
+
ATOM 481 O VAL A 62 -33.489 -13.980 -11.050 1.00 0.00 O
|
| 483 |
+
ATOM 482 CG1 VAL A 62 -33.475 -14.258 -14.671 1.00 0.00 C
|
| 484 |
+
ATOM 483 CG2 VAL A 62 -30.967 -14.145 -14.771 1.00 0.00 C
|
| 485 |
+
ATOM 484 N PHE A 63 -34.384 -12.279 -12.199 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA PHE A 63 -35.689 -12.295 -11.549 1.00 0.00 C
|
| 487 |
+
ATOM 486 C PHE A 63 -36.782 -12.680 -12.538 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB PHE A 63 -35.999 -10.928 -10.929 1.00 0.00 C
|
| 489 |
+
ATOM 488 O PHE A 63 -36.750 -12.265 -13.699 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG PHE A 63 -34.922 -10.421 -10.009 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD1 PHE A 63 -34.869 -10.836 -8.684 1.00 0.00 C
|
| 492 |
+
ATOM 491 CD2 PHE A 63 -33.962 -9.529 -10.468 1.00 0.00 C
|
| 493 |
+
ATOM 492 CE1 PHE A 63 -33.874 -10.370 -7.828 1.00 0.00 C
|
| 494 |
+
ATOM 493 CE2 PHE A 63 -32.964 -9.058 -9.619 1.00 0.00 C
|
| 495 |
+
ATOM 494 CZ PHE A 63 -32.921 -9.478 -8.300 1.00 0.00 C
|
| 496 |
+
ATOM 495 N ASN A 64 -37.658 -13.440 -12.064 1.00 0.00 N
|
| 497 |
+
ATOM 496 CA ASN A 64 -38.771 -13.890 -12.894 1.00 0.00 C
|
| 498 |
+
ATOM 497 C ASN A 64 -39.931 -14.405 -12.047 1.00 0.00 C
|
| 499 |
+
ATOM 498 CB ASN A 64 -38.307 -14.970 -13.873 1.00 0.00 C
|
| 500 |
+
ATOM 499 O ASN A 64 -39.853 -14.408 -10.817 1.00 0.00 O
|
| 501 |
+
ATOM 500 CG ASN A 64 -39.088 -14.955 -15.172 1.00 0.00 C
|
| 502 |
+
ATOM 501 ND2 ASN A 64 -38.457 -15.411 -16.249 1.00 0.00 N
|
| 503 |
+
ATOM 502 OD1 ASN A 64 -40.248 -14.538 -15.209 1.00 0.00 O
|
| 504 |
+
ATOM 503 N SER A 65 -41.021 -14.696 -12.726 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA SER A 65 -42.183 -15.366 -12.153 1.00 0.00 C
|
| 506 |
+
ATOM 505 C SER A 65 -42.751 -16.406 -13.113 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB SER A 65 -43.265 -14.349 -11.791 1.00 0.00 C
|
| 508 |
+
ATOM 507 O SER A 65 -42.536 -16.323 -14.324 1.00 0.00 O
|
| 509 |
+
ATOM 508 OG SER A 65 -42.756 -13.367 -10.904 1.00 0.00 O
|
| 510 |
+
ATOM 509 N ARG A 66 -43.531 -17.313 -12.596 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA ARG A 66 -44.063 -18.412 -13.396 1.00 0.00 C
|
| 512 |
+
ATOM 511 C ARG A 66 -45.272 -19.046 -12.718 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB ARG A 66 -42.985 -19.469 -13.641 1.00 0.00 C
|
| 514 |
+
ATOM 513 O ARG A 66 -45.232 -19.352 -11.524 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG ARG A 66 -43.452 -20.639 -14.492 1.00 0.00 C
|
| 516 |
+
ATOM 515 CD ARG A 66 -42.350 -21.671 -14.686 1.00 0.00 C
|
| 517 |
+
ATOM 516 NE ARG A 66 -42.164 -22.493 -13.494 1.00 0.00 N
|
| 518 |
+
ATOM 517 NH1 ARG A 66 -40.533 -23.839 -14.423 1.00 0.00 N
|
| 519 |
+
ATOM 518 NH2 ARG A 66 -41.217 -24.185 -12.263 1.00 0.00 N
|
| 520 |
+
ATOM 519 CZ ARG A 66 -41.305 -23.504 -13.396 1.00 0.00 C
|
| 521 |
+
ATOM 520 N LEU A 67 -46.339 -19.225 -13.512 1.00 0.00 N
|
| 522 |
+
ATOM 521 CA LEU A 67 -47.439 -20.041 -13.008 1.00 0.00 C
|
| 523 |
+
ATOM 522 C LEU A 67 -47.037 -21.511 -12.935 1.00 0.00 C
|
| 524 |
+
ATOM 523 CB LEU A 67 -48.675 -19.883 -13.898 1.00 0.00 C
|
| 525 |
+
ATOM 524 O LEU A 67 -46.189 -21.966 -13.706 1.00 0.00 O
|
| 526 |
+
ATOM 525 CG LEU A 67 -49.307 -18.491 -13.939 1.00 0.00 C
|
| 527 |
+
ATOM 526 CD1 LEU A 67 -50.386 -18.429 -15.015 1.00 0.00 C
|
| 528 |
+
ATOM 527 CD2 LEU A 67 -49.884 -18.125 -12.575 1.00 0.00 C
|
| 529 |
+
ATOM 528 N LYS A 68 -47.722 -22.160 -12.063 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA LYS A 68 -47.480 -23.598 -11.988 1.00 0.00 C
|
| 531 |
+
ATOM 530 C LYS A 68 -47.638 -24.254 -13.357 1.00 0.00 C
|
| 532 |
+
ATOM 531 CB LYS A 68 -48.430 -24.250 -10.982 1.00 0.00 C
|
| 533 |
+
ATOM 532 O LYS A 68 -48.645 -24.048 -14.037 1.00 0.00 O
|
| 534 |
+
ATOM 533 CG LYS A 68 -48.148 -25.725 -10.731 1.00 0.00 C
|
| 535 |
+
ATOM 534 CD LYS A 68 -49.122 -26.315 -9.719 1.00 0.00 C
|
| 536 |
+
ATOM 535 CE LYS A 68 -48.815 -27.779 -9.436 1.00 0.00 C
|
| 537 |
+
ATOM 536 NZ LYS A 68 -49.727 -28.346 -8.397 1.00 0.00 N
|
| 538 |
+
ATOM 537 N ASN A 69 -46.690 -24.948 -13.808 1.00 0.00 N
|
| 539 |
+
ATOM 538 CA ASN A 69 -46.705 -25.678 -15.071 1.00 0.00 C
|
| 540 |
+
ATOM 539 C ASN A 69 -46.779 -24.730 -16.265 1.00 0.00 C
|
| 541 |
+
ATOM 540 CB ASN A 69 -47.874 -26.666 -15.105 1.00 0.00 C
|
| 542 |
+
ATOM 541 O ASN A 69 -47.053 -25.160 -17.388 1.00 0.00 O
|
| 543 |
+
ATOM 542 CG ASN A 69 -47.798 -27.698 -13.998 1.00 0.00 C
|
| 544 |
+
ATOM 543 ND2 ASN A 69 -48.943 -28.015 -13.403 1.00 0.00 N
|
| 545 |
+
ATOM 544 OD1 ASN A 69 -46.721 -28.205 -13.678 1.00 0.00 O
|
| 546 |
+
ATOM 545 N GLY A 70 -46.770 -23.398 -16.033 1.00 0.00 N
|
| 547 |
+
ATOM 546 CA GLY A 70 -46.761 -22.419 -17.108 1.00 0.00 C
|
| 548 |
+
ATOM 547 C GLY A 70 -45.365 -22.084 -17.598 1.00 0.00 C
|
| 549 |
+
ATOM 548 O GLY A 70 -44.384 -22.683 -17.154 1.00 0.00 O
|
| 550 |
+
ATOM 549 N ALA A 71 -45.364 -21.215 -18.521 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA ALA A 71 -44.082 -20.743 -19.039 1.00 0.00 C
|
| 552 |
+
ATOM 551 C ALA A 71 -43.525 -19.613 -18.177 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB ALA A 71 -44.230 -20.280 -20.486 1.00 0.00 C
|
| 554 |
+
ATOM 553 O ALA A 71 -44.280 -18.903 -17.509 1.00 0.00 O
|
| 555 |
+
ATOM 554 N TRP A 72 -42.236 -19.500 -18.193 1.00 0.00 N
|
| 556 |
+
ATOM 555 CA TRP A 72 -41.612 -18.336 -17.572 1.00 0.00 C
|
| 557 |
+
ATOM 556 C TRP A 72 -41.996 -17.055 -18.304 1.00 0.00 C
|
| 558 |
+
ATOM 557 CB TRP A 72 -40.087 -18.489 -17.552 1.00 0.00 C
|
| 559 |
+
ATOM 558 O TRP A 72 -42.225 -17.070 -19.516 1.00 0.00 O
|
| 560 |
+
ATOM 559 CG TRP A 72 -39.594 -19.546 -16.609 1.00 0.00 C
|
| 561 |
+
ATOM 560 CD1 TRP A 72 -39.160 -20.801 -16.934 1.00 0.00 C
|
| 562 |
+
ATOM 561 CD2 TRP A 72 -39.490 -19.440 -15.186 1.00 0.00 C
|
| 563 |
+
ATOM 562 CE2 TRP A 72 -38.982 -20.670 -14.712 1.00 0.00 C
|
| 564 |
+
ATOM 563 CE3 TRP A 72 -39.774 -18.422 -14.266 1.00 0.00 C
|
| 565 |
+
ATOM 564 NE1 TRP A 72 -38.791 -21.482 -15.796 1.00 0.00 N
|
| 566 |
+
ATOM 565 CH2 TRP A 72 -39.041 -19.897 -12.475 1.00 0.00 C
|
| 567 |
+
ATOM 566 CZ2 TRP A 72 -38.754 -20.909 -13.355 1.00 0.00 C
|
| 568 |
+
ATOM 567 CZ3 TRP A 72 -39.546 -18.663 -12.916 1.00 0.00 C
|
| 569 |
+
ATOM 568 N GLY A 73 -42.136 -15.951 -17.556 1.00 0.00 N
|
| 570 |
+
ATOM 569 CA GLY A 73 -42.277 -14.626 -18.138 1.00 0.00 C
|
| 571 |
+
ATOM 570 C GLY A 73 -40.961 -14.041 -18.614 1.00 0.00 C
|
| 572 |
+
ATOM 571 O GLY A 73 -39.955 -14.749 -18.699 1.00 0.00 O
|
| 573 |
+
ATOM 572 N PRO A 74 -40.987 -12.798 -18.975 1.00 0.00 N
|
| 574 |
+
ATOM 573 CA PRO A 74 -39.723 -12.157 -19.345 1.00 0.00 C
|
| 575 |
+
ATOM 574 C PRO A 74 -38.775 -11.993 -18.159 1.00 0.00 C
|
| 576 |
+
ATOM 575 CB PRO A 74 -40.163 -10.794 -19.885 1.00 0.00 C
|
| 577 |
+
ATOM 576 O PRO A 74 -39.204 -11.602 -17.071 1.00 0.00 O
|
| 578 |
+
ATOM 577 CG PRO A 74 -41.478 -10.530 -19.227 1.00 0.00 C
|
| 579 |
+
ATOM 578 CD PRO A 74 -42.164 -11.844 -18.984 1.00 0.00 C
|
| 580 |
+
ATOM 579 N GLU A 75 -37.498 -12.242 -18.378 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA GLU A 75 -36.489 -12.142 -17.328 1.00 0.00 C
|
| 582 |
+
ATOM 581 C GLU A 75 -36.133 -10.687 -17.040 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB GLU A 75 -35.230 -12.923 -17.716 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLU A 75 -36.091 -9.860 -17.954 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG GLU A 75 -35.444 -14.428 -17.802 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD GLU A 75 -34.168 -15.198 -18.108 1.00 0.00 C
|
| 587 |
+
ATOM 586 OE1 GLU A 75 -33.190 -14.583 -18.589 1.00 0.00 O
|
| 588 |
+
ATOM 587 OE2 GLU A 75 -34.150 -16.425 -17.867 1.00 0.00 O
|
| 589 |
+
ATOM 588 N GLU A 76 -35.965 -10.336 -15.837 1.00 0.00 N
|
| 590 |
+
ATOM 589 CA GLU A 76 -35.272 -9.120 -15.423 1.00 0.00 C
|
| 591 |
+
ATOM 590 C GLU A 76 -33.883 -9.435 -14.874 1.00 0.00 C
|
| 592 |
+
ATOM 591 CB GLU A 76 -36.093 -8.363 -14.375 1.00 0.00 C
|
| 593 |
+
ATOM 592 O GLU A 76 -33.746 -10.229 -13.941 1.00 0.00 O
|
| 594 |
+
ATOM 593 CG GLU A 76 -37.435 -7.861 -14.889 1.00 0.00 C
|
| 595 |
+
ATOM 594 CD GLU A 76 -38.220 -7.078 -13.849 1.00 0.00 C
|
| 596 |
+
ATOM 595 OE1 GLU A 76 -37.604 -6.538 -12.903 1.00 0.00 O
|
| 597 |
+
ATOM 596 OE2 GLU A 76 -39.462 -7.004 -13.982 1.00 0.00 O
|
| 598 |
+
ATOM 597 N ARG A 77 -32.902 -8.752 -15.438 1.00 0.00 N
|
| 599 |
+
ATOM 598 CA ARG A 77 -31.520 -9.111 -15.138 1.00 0.00 C
|
| 600 |
+
ATOM 599 C ARG A 77 -30.754 -7.919 -14.574 1.00 0.00 C
|
| 601 |
+
ATOM 600 CB ARG A 77 -30.818 -9.641 -16.390 1.00 0.00 C
|
| 602 |
+
ATOM 601 O ARG A 77 -30.905 -6.794 -15.055 1.00 0.00 O
|
| 603 |
+
ATOM 602 CG ARG A 77 -31.471 -10.877 -16.986 1.00 0.00 C
|
| 604 |
+
ATOM 603 CD ARG A 77 -30.781 -11.317 -18.269 1.00 0.00 C
|
| 605 |
+
ATOM 604 NE ARG A 77 -31.391 -12.522 -18.824 1.00 0.00 N
|
| 606 |
+
ATOM 605 NH1 ARG A 77 -29.503 -13.834 -18.590 1.00 0.00 N
|
| 607 |
+
ATOM 606 NH2 ARG A 77 -31.419 -14.724 -19.480 1.00 0.00 N
|
| 608 |
+
ATOM 607 CZ ARG A 77 -30.769 -13.691 -18.963 1.00 0.00 C
|
| 609 |
+
ATOM 608 N ILE A 78 -29.934 -8.195 -13.603 1.00 0.00 N
|
| 610 |
+
ATOM 609 CA ILE A 78 -28.997 -7.197 -13.099 1.00 0.00 C
|
| 611 |
+
ATOM 610 C ILE A 78 -27.608 -7.816 -12.961 1.00 0.00 C
|
| 612 |
+
ATOM 611 CB ILE A 78 -29.462 -6.616 -11.745 1.00 0.00 C
|
| 613 |
+
ATOM 612 O ILE A 78 -27.473 -9.038 -12.864 1.00 0.00 O
|
| 614 |
+
ATOM 613 CG1 ILE A 78 -29.469 -7.708 -10.670 1.00 0.00 C
|
| 615 |
+
ATOM 614 CG2 ILE A 78 -30.845 -5.973 -11.880 1.00 0.00 C
|
| 616 |
+
ATOM 615 CD1 ILE A 78 -29.588 -7.176 -9.248 1.00 0.00 C
|
| 617 |
+
ATOM 616 N PRO A 79 -26.645 -7.029 -12.945 1.00 0.00 N
|
| 618 |
+
ATOM 617 CA PRO A 79 -25.305 -7.585 -12.747 1.00 0.00 C
|
| 619 |
+
ATOM 618 C PRO A 79 -25.126 -8.216 -11.367 1.00 0.00 C
|
| 620 |
+
ATOM 619 CB PRO A 79 -24.390 -6.370 -12.915 1.00 0.00 C
|
| 621 |
+
ATOM 620 O PRO A 79 -25.637 -7.692 -10.374 1.00 0.00 O
|
| 622 |
+
ATOM 621 CG PRO A 79 -25.206 -5.381 -13.683 1.00 0.00 C
|
| 623 |
+
ATOM 622 CD PRO A 79 -26.649 -5.558 -13.305 1.00 0.00 C
|
| 624 |
+
ATOM 623 N TYR A 80 -24.538 -9.340 -11.362 1.00 0.00 N
|
| 625 |
+
ATOM 624 CA TYR A 80 -24.201 -10.080 -10.150 1.00 0.00 C
|
| 626 |
+
ATOM 625 C TYR A 80 -23.114 -9.364 -9.358 1.00 0.00 C
|
| 627 |
+
ATOM 626 CB TYR A 80 -23.745 -11.500 -10.497 1.00 0.00 C
|
| 628 |
+
ATOM 627 O TYR A 80 -23.126 -9.375 -8.124 1.00 0.00 O
|
| 629 |
+
ATOM 628 CG TYR A 80 -23.039 -12.204 -9.364 1.00 0.00 C
|
| 630 |
+
ATOM 629 CD1 TYR A 80 -23.737 -12.616 -8.230 1.00 0.00 C
|
| 631 |
+
ATOM 630 CD2 TYR A 80 -21.673 -12.459 -9.424 1.00 0.00 C
|
| 632 |
+
ATOM 631 CE1 TYR A 80 -23.090 -13.263 -7.183 1.00 0.00 C
|
| 633 |
+
ATOM 632 CE2 TYR A 80 -21.015 -13.106 -8.382 1.00 0.00 C
|
| 634 |
+
ATOM 633 OH TYR A 80 -21.086 -14.145 -6.235 1.00 0.00 O
|
| 635 |
+
ATOM 634 CZ TYR A 80 -21.731 -13.504 -7.269 1.00 0.00 C
|
| 636 |
+
ATOM 635 N ALA A 81 -22.085 -8.827 -10.023 1.00 0.00 N
|
| 637 |
+
ATOM 636 CA ALA A 81 -20.860 -8.306 -9.421 1.00 0.00 C
|
| 638 |
+
ATOM 637 C ALA A 81 -21.175 -7.344 -8.280 1.00 0.00 C
|
| 639 |
+
ATOM 638 CB ALA A 81 -20.003 -7.612 -10.477 1.00 0.00 C
|
| 640 |
+
ATOM 639 O ALA A 81 -22.110 -6.545 -8.373 1.00 0.00 O
|
| 641 |
+
ATOM 640 N GLU A 82 -20.534 -7.584 -7.111 1.00 0.00 N
|
| 642 |
+
ATOM 641 CA GLU A 82 -20.488 -6.713 -5.941 1.00 0.00 C
|
| 643 |
+
ATOM 642 C GLU A 82 -21.820 -6.719 -5.195 1.00 0.00 C
|
| 644 |
+
ATOM 643 CB GLU A 82 -20.121 -5.283 -6.348 1.00 0.00 C
|
| 645 |
+
ATOM 644 O GLU A 82 -22.165 -5.747 -4.521 1.00 0.00 O
|
| 646 |
+
ATOM 645 CG GLU A 82 -18.725 -5.152 -6.940 1.00 0.00 C
|
| 647 |
+
ATOM 646 CD GLU A 82 -18.353 -3.719 -7.287 1.00 0.00 C
|
| 648 |
+
ATOM 647 OE1 GLU A 82 -19.168 -2.803 -7.035 1.00 0.00 O
|
| 649 |
+
ATOM 648 OE2 GLU A 82 -17.238 -3.511 -7.815 1.00 0.00 O
|
| 650 |
+
ATOM 649 N LYS A 83 -22.673 -7.720 -5.297 1.00 0.00 N
|
| 651 |
+
ATOM 650 CA LYS A 83 -23.930 -7.665 -4.557 1.00 0.00 C
|
| 652 |
+
ATOM 651 C LYS A 83 -23.797 -8.340 -3.195 1.00 0.00 C
|
| 653 |
+
ATOM 652 CB LYS A 83 -25.055 -8.321 -5.359 1.00 0.00 C
|
| 654 |
+
ATOM 653 O LYS A 83 -24.565 -8.052 -2.275 1.00 0.00 O
|
| 655 |
+
ATOM 654 CG LYS A 83 -25.396 -7.598 -6.653 1.00 0.00 C
|
| 656 |
+
ATOM 655 CD LYS A 83 -25.975 -6.214 -6.383 1.00 0.00 C
|
| 657 |
+
ATOM 656 CE LYS A 83 -26.322 -5.490 -7.677 1.00 0.00 C
|
| 658 |
+
ATOM 657 NZ LYS A 83 -25.399 -4.346 -7.937 1.00 0.00 N
|
| 659 |
+
ATOM 658 N PHE A 84 -22.697 -9.224 -3.062 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA PHE A 84 -22.603 -9.972 -1.815 1.00 0.00 C
|
| 661 |
+
ATOM 660 C PHE A 84 -21.249 -9.753 -1.152 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB PHE A 84 -22.829 -11.467 -2.065 1.00 0.00 C
|
| 663 |
+
ATOM 662 O PHE A 84 -20.257 -9.478 -1.831 1.00 0.00 O
|
| 664 |
+
ATOM 663 CG PHE A 84 -24.182 -11.788 -2.643 1.00 0.00 C
|
| 665 |
+
ATOM 664 CD1 PHE A 84 -25.321 -11.747 -1.847 1.00 0.00 C
|
| 666 |
+
ATOM 665 CD2 PHE A 84 -24.314 -12.129 -3.982 1.00 0.00 C
|
| 667 |
+
ATOM 666 CE1 PHE A 84 -26.573 -12.044 -2.379 1.00 0.00 C
|
| 668 |
+
ATOM 667 CE2 PHE A 84 -25.563 -12.426 -4.521 1.00 0.00 C
|
| 669 |
+
ATOM 668 CZ PHE A 84 -26.691 -12.384 -3.718 1.00 0.00 C
|
| 670 |
+
ATOM 669 N ARG A 85 -21.306 -9.875 0.230 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA ARG A 85 -20.132 -9.721 1.085 1.00 0.00 C
|
| 672 |
+
ATOM 671 C ARG A 85 -19.852 -11.002 1.864 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB ARG A 85 -20.320 -8.550 2.051 1.00 0.00 C
|
| 674 |
+
ATOM 673 O ARG A 85 -20.561 -11.321 2.821 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG ARG A 85 -19.029 -8.066 2.690 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD ARG A 85 -19.255 -6.835 3.557 1.00 0.00 C
|
| 677 |
+
ATOM 676 NE ARG A 85 -18.014 -6.372 4.171 1.00 0.00 N
|
| 678 |
+
ATOM 677 NH1 ARG A 85 -18.985 -4.597 5.286 1.00 0.00 N
|
| 679 |
+
ATOM 678 NH2 ARG A 85 -16.735 -4.986 5.481 1.00 0.00 N
|
| 680 |
+
ATOM 679 CZ ARG A 85 -17.915 -5.319 4.978 1.00 0.00 C
|
| 681 |
+
ATOM 680 N PRO A 86 -18.853 -11.639 1.456 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA PRO A 86 -18.456 -12.680 2.406 1.00 0.00 C
|
| 683 |
+
ATOM 682 C PRO A 86 -18.172 -12.128 3.801 1.00 0.00 C
|
| 684 |
+
ATOM 683 CB PRO A 86 -17.187 -13.264 1.781 1.00 0.00 C
|
| 685 |
+
ATOM 684 O PRO A 86 -17.870 -10.942 3.950 1.00 0.00 O
|
| 686 |
+
ATOM 685 CG PRO A 86 -17.193 -12.769 0.371 1.00 0.00 C
|
| 687 |
+
ATOM 686 CD PRO A 86 -18.009 -11.509 0.311 1.00 0.00 C
|
| 688 |
+
ATOM 687 N PRO A 87 -18.175 -12.877 4.702 1.00 0.00 N
|
| 689 |
+
ATOM 688 CA PRO A 87 -18.441 -14.317 4.661 1.00 0.00 C
|
| 690 |
+
ATOM 689 C PRO A 87 -19.929 -14.646 4.765 1.00 0.00 C
|
| 691 |
+
ATOM 690 CB PRO A 87 -17.679 -14.851 5.877 1.00 0.00 C
|
| 692 |
+
ATOM 691 O PRO A 87 -20.328 -15.793 4.555 1.00 0.00 O
|
| 693 |
+
ATOM 692 CG PRO A 87 -17.682 -13.722 6.857 1.00 0.00 C
|
| 694 |
+
ATOM 693 CD PRO A 87 -17.582 -12.431 6.097 1.00 0.00 C
|
| 695 |
+
ATOM 694 N ASN A 88 -20.785 -13.599 5.159 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA ASN A 88 -22.180 -13.866 5.490 1.00 0.00 C
|
| 697 |
+
ATOM 696 C ASN A 88 -23.131 -13.159 4.529 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB ASN A 88 -22.479 -13.453 6.933 1.00 0.00 C
|
| 699 |
+
ATOM 698 O ASN A 88 -23.744 -12.151 4.885 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG ASN A 88 -21.592 -14.159 7.939 1.00 0.00 C
|
| 701 |
+
ATOM 700 ND2 ASN A 88 -21.932 -15.402 8.259 1.00 0.00 N
|
| 702 |
+
ATOM 701 OD1 ASN A 88 -20.609 -13.593 8.424 1.00 0.00 O
|
| 703 |
+
ATOM 702 N PRO A 89 -23.292 -13.710 3.365 1.00 0.00 N
|
| 704 |
+
ATOM 703 CA PRO A 89 -24.179 -13.055 2.402 1.00 0.00 C
|
| 705 |
+
ATOM 704 C PRO A 89 -25.643 -13.076 2.836 1.00 0.00 C
|
| 706 |
+
ATOM 705 CB PRO A 89 -23.977 -13.873 1.123 1.00 0.00 C
|
| 707 |
+
ATOM 706 O PRO A 89 -26.059 -13.976 3.569 1.00 0.00 O
|
| 708 |
+
ATOM 707 CG PRO A 89 -23.695 -15.262 1.600 1.00 0.00 C
|
| 709 |
+
ATOM 708 CD PRO A 89 -22.891 -15.178 2.865 1.00 0.00 C
|
| 710 |
+
ATOM 709 N SER A 90 -26.395 -12.083 2.427 1.00 0.00 N
|
| 711 |
+
ATOM 710 CA SER A 90 -27.801 -11.984 2.801 1.00 0.00 C
|
| 712 |
+
ATOM 711 C SER A 90 -28.632 -11.381 1.675 1.00 0.00 C
|
| 713 |
+
ATOM 712 CB SER A 90 -27.962 -11.145 4.069 1.00 0.00 C
|
| 714 |
+
ATOM 713 O SER A 90 -28.106 -10.654 0.829 1.00 0.00 O
|
| 715 |
+
ATOM 714 OG SER A 90 -27.686 -9.780 3.807 1.00 0.00 O
|
| 716 |
+
ATOM 715 N ILE A 91 -29.837 -11.747 1.658 1.00 0.00 N
|
| 717 |
+
ATOM 716 CA ILE A 91 -30.884 -11.197 0.804 1.00 0.00 C
|
| 718 |
+
ATOM 717 C ILE A 91 -32.109 -10.849 1.647 1.00 0.00 C
|
| 719 |
+
ATOM 718 CB ILE A 91 -31.271 -12.183 -0.322 1.00 0.00 C
|
| 720 |
+
ATOM 719 O ILE A 91 -32.619 -11.692 2.389 1.00 0.00 O
|
| 721 |
+
ATOM 720 CG1 ILE A 91 -30.029 -12.599 -1.118 1.00 0.00 C
|
| 722 |
+
ATOM 721 CG2 ILE A 91 -32.329 -11.565 -1.240 1.00 0.00 C
|
| 723 |
+
ATOM 722 CD1 ILE A 91 -30.277 -13.732 -2.104 1.00 0.00 C
|
| 724 |
+
ATOM 723 N THR A 92 -32.533 -9.609 1.545 1.00 0.00 N
|
| 725 |
+
ATOM 724 CA THR A 92 -33.774 -9.197 2.192 1.00 0.00 C
|
| 726 |
+
ATOM 725 C THR A 92 -34.849 -8.889 1.154 1.00 0.00 C
|
| 727 |
+
ATOM 726 CB THR A 92 -33.554 -7.965 3.089 1.00 0.00 C
|
| 728 |
+
ATOM 727 O THR A 92 -34.592 -8.179 0.179 1.00 0.00 O
|
| 729 |
+
ATOM 728 CG2 THR A 92 -34.847 -7.551 3.783 1.00 0.00 C
|
| 730 |
+
ATOM 729 OG1 THR A 92 -32.569 -8.273 4.083 1.00 0.00 O
|
| 731 |
+
ATOM 730 N VAL A 93 -35.982 -9.444 1.347 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA VAL A 93 -37.120 -9.215 0.463 1.00 0.00 C
|
| 733 |
+
ATOM 732 C VAL A 93 -38.278 -8.612 1.256 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB VAL A 93 -37.572 -10.518 -0.233 1.00 0.00 C
|
| 735 |
+
ATOM 734 O VAL A 93 -38.635 -9.115 2.324 1.00 0.00 O
|
| 736 |
+
ATOM 735 CG1 VAL A 93 -38.736 -10.247 -1.185 1.00 0.00 C
|
| 737 |
+
ATOM 736 CG2 VAL A 93 -36.403 -11.156 -0.981 1.00 0.00 C
|
| 738 |
+
ATOM 737 N ILE A 94 -38.837 -7.574 0.741 1.00 0.00 N
|
| 739 |
+
ATOM 738 CA ILE A 94 -40.012 -6.933 1.320 1.00 0.00 C
|
| 740 |
+
ATOM 739 C ILE A 94 -41.167 -6.972 0.321 1.00 0.00 C
|
| 741 |
+
ATOM 740 CB ILE A 94 -39.713 -5.475 1.737 1.00 0.00 C
|
| 742 |
+
ATOM 741 O ILE A 94 -40.998 -6.617 -0.847 1.00 0.00 O
|
| 743 |
+
ATOM 742 CG1 ILE A 94 -38.483 -5.423 2.650 1.00 0.00 C
|
| 744 |
+
ATOM 743 CG2 ILE A 94 -40.931 -4.848 2.421 1.00 0.00 C
|
| 745 |
+
ATOM 744 CD1 ILE A 94 -37.978 -4.013 2.927 1.00 0.00 C
|
| 746 |
+
ATOM 745 N ASP A 95 -42.286 -7.411 0.790 1.00 0.00 N
|
| 747 |
+
ATOM 746 CA ASP A 95 -43.490 -7.403 -0.036 1.00 0.00 C
|
| 748 |
+
ATOM 747 C ASP A 95 -44.283 -6.114 0.159 1.00 0.00 C
|
| 749 |
+
ATOM 748 CB ASP A 95 -44.368 -8.614 0.285 1.00 0.00 C
|
| 750 |
+
ATOM 749 O ASP A 95 -44.876 -5.898 1.217 1.00 0.00 O
|
| 751 |
+
ATOM 750 CG ASP A 95 -45.524 -8.783 -0.686 1.00 0.00 C
|
| 752 |
+
ATOM 751 OD1 ASP A 95 -45.831 -7.834 -1.439 1.00 0.00 O
|
| 753 |
+
ATOM 752 OD2 ASP A 95 -46.135 -9.873 -0.694 1.00 0.00 O
|
| 754 |
+
ATOM 753 N HIS A 96 -44.385 -5.314 -0.924 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA HIS A 96 -45.086 -4.037 -0.831 1.00 0.00 C
|
| 756 |
+
ATOM 755 C HIS A 96 -46.499 -4.142 -1.396 1.00 0.00 C
|
| 757 |
+
ATOM 756 CB HIS A 96 -44.308 -2.943 -1.563 1.00 0.00 C
|
| 758 |
+
ATOM 757 O HIS A 96 -47.239 -3.157 -1.416 1.00 0.00 O
|
| 759 |
+
ATOM 758 CG HIS A 96 -43.034 -2.556 -0.883 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD2 HIS A 96 -41.750 -2.902 -1.136 1.00 0.00 C
|
| 761 |
+
ATOM 760 ND1 HIS A 96 -42.998 -1.709 0.204 1.00 0.00 N
|
| 762 |
+
ATOM 761 CE1 HIS A 96 -41.743 -1.552 0.590 1.00 0.00 C
|
| 763 |
+
ATOM 762 NE2 HIS A 96 -40.966 -2.266 -0.206 1.00 0.00 N
|
| 764 |
+
ATOM 763 N GLY A 97 -46.872 -5.281 -1.780 1.00 0.00 N
|
| 765 |
+
ATOM 764 CA GLY A 97 -48.188 -5.485 -2.364 1.00 0.00 C
|
| 766 |
+
ATOM 765 C GLY A 97 -48.166 -5.539 -3.880 1.00 0.00 C
|
| 767 |
+
ATOM 766 O GLY A 97 -48.456 -6.580 -4.473 1.00 0.00 O
|
| 768 |
+
ATOM 767 N ASP A 98 -47.743 -4.493 -4.435 1.00 0.00 N
|
| 769 |
+
ATOM 768 CA ASP A 98 -47.696 -4.471 -5.894 1.00 0.00 C
|
| 770 |
+
ATOM 769 C ASP A 98 -46.301 -4.825 -6.405 1.00 0.00 C
|
| 771 |
+
ATOM 770 CB ASP A 98 -48.117 -3.098 -6.425 1.00 0.00 C
|
| 772 |
+
ATOM 771 O ASP A 98 -46.114 -5.062 -7.600 1.00 0.00 O
|
| 773 |
+
ATOM 772 CG ASP A 98 -47.218 -1.974 -5.939 1.00 0.00 C
|
| 774 |
+
ATOM 773 OD1 ASP A 98 -46.402 -2.200 -5.018 1.00 0.00 O
|
| 775 |
+
ATOM 774 OD2 ASP A 98 -47.329 -0.852 -6.478 1.00 0.00 O
|
| 776 |
+
ATOM 775 N ARG A 99 -45.304 -4.806 -5.484 1.00 0.00 N
|
| 777 |
+
ATOM 776 CA ARG A 99 -43.929 -5.115 -5.865 1.00 0.00 C
|
| 778 |
+
ATOM 777 C ARG A 99 -43.177 -5.773 -4.714 1.00 0.00 C
|
| 779 |
+
ATOM 778 CB ARG A 99 -43.198 -3.847 -6.312 1.00 0.00 C
|
| 780 |
+
ATOM 779 O ARG A 99 -43.563 -5.634 -3.551 1.00 0.00 O
|
| 781 |
+
ATOM 780 CG ARG A 99 -43.067 -2.794 -5.222 1.00 0.00 C
|
| 782 |
+
ATOM 781 CD ARG A 99 -42.679 -1.437 -5.792 1.00 0.00 C
|
| 783 |
+
ATOM 782 NE ARG A 99 -43.137 -0.344 -4.940 1.00 0.00 N
|
| 784 |
+
ATOM 783 NH1 ARG A 99 -42.558 1.330 -6.424 1.00 0.00 N
|
| 785 |
+
ATOM 784 NH2 ARG A 99 -43.517 1.859 -4.411 1.00 0.00 N
|
| 786 |
+
ATOM 785 CZ ARG A 99 -43.070 0.946 -5.260 1.00 0.00 C
|
| 787 |
+
ATOM 786 N PHE A 100 -42.144 -6.494 -5.061 1.00 0.00 N
|
| 788 |
+
ATOM 787 CA PHE A 100 -41.134 -6.953 -4.113 1.00 0.00 C
|
| 789 |
+
ATOM 788 C PHE A 100 -39.922 -6.029 -4.125 1.00 0.00 C
|
| 790 |
+
ATOM 789 CB PHE A 100 -40.704 -8.387 -4.437 1.00 0.00 C
|
| 791 |
+
ATOM 790 O PHE A 100 -39.418 -5.670 -5.192 1.00 0.00 O
|
| 792 |
+
ATOM 791 CG PHE A 100 -41.815 -9.395 -4.315 1.00 0.00 C
|
| 793 |
+
ATOM 792 CD1 PHE A 100 -42.347 -9.717 -3.072 1.00 0.00 C
|
| 794 |
+
ATOM 793 CD2 PHE A 100 -42.327 -10.023 -5.444 1.00 0.00 C
|
| 795 |
+
ATOM 794 CE1 PHE A 100 -43.375 -10.650 -2.956 1.00 0.00 C
|
| 796 |
+
ATOM 795 CE2 PHE A 100 -43.354 -10.956 -5.334 1.00 0.00 C
|
| 797 |
+
ATOM 796 CZ PHE A 100 -43.876 -11.268 -4.090 1.00 0.00 C
|
| 798 |
+
ATOM 797 N GLN A 101 -39.505 -5.604 -2.986 1.00 0.00 N
|
| 799 |
+
ATOM 798 CA GLN A 101 -38.217 -4.941 -2.815 1.00 0.00 C
|
| 800 |
+
ATOM 799 C GLN A 101 -37.140 -5.934 -2.389 1.00 0.00 C
|
| 801 |
+
ATOM 800 CB GLN A 101 -38.325 -3.812 -1.790 1.00 0.00 C
|
| 802 |
+
ATOM 801 O GLN A 101 -37.317 -6.671 -1.417 1.00 0.00 O
|
| 803 |
+
ATOM 802 CG GLN A 101 -37.011 -3.088 -1.530 1.00 0.00 C
|
| 804 |
+
ATOM 803 CD GLN A 101 -37.152 -1.954 -0.532 1.00 0.00 C
|
| 805 |
+
ATOM 804 NE2 GLN A 101 -36.024 -1.391 -0.111 1.00 0.00 N
|
| 806 |
+
ATOM 805 OE1 GLN A 101 -38.265 -1.588 -0.143 1.00 0.00 O
|
| 807 |
+
ATOM 806 N ILE A 102 -36.075 -6.013 -3.186 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA ILE A 102 -34.979 -6.935 -2.911 1.00 0.00 C
|
| 809 |
+
ATOM 808 C ILE A 102 -33.716 -6.147 -2.570 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB ILE A 102 -34.716 -7.874 -4.109 1.00 0.00 C
|
| 811 |
+
ATOM 810 O ILE A 102 -33.307 -5.260 -3.323 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG1 ILE A 102 -36.007 -8.598 -4.513 1.00 0.00 C
|
| 813 |
+
ATOM 812 CG2 ILE A 102 -33.608 -8.878 -3.776 1.00 0.00 C
|
| 814 |
+
ATOM 813 CD1 ILE A 102 -36.749 -7.940 -5.668 1.00 0.00 C
|
| 815 |
+
ATOM 814 N ARG A 103 -33.146 -6.471 -1.465 1.00 0.00 N
|
| 816 |
+
ATOM 815 CA ARG A 103 -31.896 -5.858 -1.029 1.00 0.00 C
|
| 817 |
+
ATOM 816 C ARG A 103 -30.814 -6.910 -0.819 1.00 0.00 C
|
| 818 |
+
ATOM 817 CB ARG A 103 -32.109 -5.061 0.259 1.00 0.00 C
|
| 819 |
+
ATOM 818 O ARG A 103 -31.025 -7.892 -0.102 1.00 0.00 O
|
| 820 |
+
ATOM 819 CG ARG A 103 -33.091 -3.908 0.116 1.00 0.00 C
|
| 821 |
+
ATOM 820 CD ARG A 103 -33.290 -3.170 1.433 1.00 0.00 C
|
| 822 |
+
ATOM 821 NE ARG A 103 -32.093 -2.431 1.823 1.00 0.00 N
|
| 823 |
+
ATOM 822 NH1 ARG A 103 -33.232 -0.794 2.988 1.00 0.00 N
|
| 824 |
+
ATOM 823 NH2 ARG A 103 -30.945 -0.728 2.851 1.00 0.00 N
|
| 825 |
+
ATOM 824 CZ ARG A 103 -32.093 -1.319 2.553 1.00 0.00 C
|
| 826 |
+
ATOM 825 N PHE A 104 -29.710 -6.668 -1.476 1.00 0.00 N
|
| 827 |
+
ATOM 826 CA PHE A 104 -28.524 -7.487 -1.252 1.00 0.00 C
|
| 828 |
+
ATOM 827 C PHE A 104 -27.558 -6.792 -0.299 1.00 0.00 C
|
| 829 |
+
ATOM 828 CB PHE A 104 -27.823 -7.793 -2.579 1.00 0.00 C
|
| 830 |
+
ATOM 829 O PHE A 104 -27.892 -5.762 0.289 1.00 0.00 O
|
| 831 |
+
ATOM 830 CG PHE A 104 -28.694 -8.512 -3.574 1.00 0.00 C
|
| 832 |
+
ATOM 831 CD1 PHE A 104 -28.943 -9.872 -3.446 1.00 0.00 C
|
| 833 |
+
ATOM 832 CD2 PHE A 104 -29.265 -7.824 -4.638 1.00 0.00 C
|
| 834 |
+
ATOM 833 CE1 PHE A 104 -29.748 -10.540 -4.366 1.00 0.00 C
|
| 835 |
+
ATOM 834 CE2 PHE A 104 -30.071 -8.485 -5.560 1.00 0.00 C
|
| 836 |
+
ATOM 835 CZ PHE A 104 -30.311 -9.843 -5.423 1.00 0.00 C
|
| 837 |
+
ATOM 836 N ASP A 105 -26.462 -7.361 -0.117 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA ASP A 105 -25.497 -6.778 0.810 1.00 0.00 C
|
| 839 |
+
ATOM 838 C ASP A 105 -25.062 -5.389 0.348 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB ASP A 105 -24.276 -7.688 0.958 1.00 0.00 C
|
| 841 |
+
ATOM 840 O ASP A 105 -24.873 -4.487 1.168 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG ASP A 105 -24.592 -8.993 1.668 1.00 0.00 C
|
| 843 |
+
ATOM 842 OD1 ASP A 105 -25.575 -9.046 2.438 1.00 0.00 O
|
| 844 |
+
ATOM 843 OD2 ASP A 105 -23.850 -9.977 1.457 1.00 0.00 O
|
| 845 |
+
ATOM 844 N TYR A 106 -24.866 -5.217 -1.009 1.00 0.00 N
|
| 846 |
+
ATOM 845 CA TYR A 106 -24.456 -3.954 -1.612 1.00 0.00 C
|
| 847 |
+
ATOM 846 C TYR A 106 -25.462 -3.500 -2.662 1.00 0.00 C
|
| 848 |
+
ATOM 847 CB TYR A 106 -23.067 -4.086 -2.243 1.00 0.00 C
|
| 849 |
+
ATOM 848 O TYR A 106 -26.203 -4.316 -3.216 1.00 0.00 O
|
| 850 |
+
ATOM 849 CG TYR A 106 -21.947 -4.160 -1.233 1.00 0.00 C
|
| 851 |
+
ATOM 850 CD1 TYR A 106 -21.614 -3.058 -0.449 1.00 0.00 C
|
| 852 |
+
ATOM 851 CD2 TYR A 106 -21.218 -5.333 -1.062 1.00 0.00 C
|
| 853 |
+
ATOM 852 CE1 TYR A 106 -20.582 -3.121 0.481 1.00 0.00 C
|
| 854 |
+
ATOM 853 CE2 TYR A 106 -20.183 -5.407 -0.135 1.00 0.00 C
|
| 855 |
+
ATOM 854 OH TYR A 106 -18.850 -4.366 1.550 1.00 0.00 O
|
| 856 |
+
ATOM 855 CZ TYR A 106 -19.873 -4.299 0.631 1.00 0.00 C
|
| 857 |
+
ATOM 856 N GLY A 107 -25.281 -2.245 -2.776 1.00 0.00 N
|
| 858 |
+
ATOM 857 CA GLY A 107 -26.041 -1.669 -3.874 1.00 0.00 C
|
| 859 |
+
ATOM 858 C GLY A 107 -27.409 -1.166 -3.453 1.00 0.00 C
|
| 860 |
+
ATOM 859 O GLY A 107 -27.736 -1.161 -2.265 1.00 0.00 O
|
| 861 |
+
ATOM 860 N THR A 108 -28.098 -0.745 -4.432 1.00 0.00 N
|
| 862 |
+
ATOM 861 CA THR A 108 -29.429 -0.181 -4.231 1.00 0.00 C
|
| 863 |
+
ATOM 862 C THR A 108 -30.490 -1.276 -4.258 1.00 0.00 C
|
| 864 |
+
ATOM 863 CB THR A 108 -29.752 0.880 -5.299 1.00 0.00 C
|
| 865 |
+
ATOM 864 O THR A 108 -30.254 -2.363 -4.789 1.00 0.00 O
|
| 866 |
+
ATOM 865 CG2 THR A 108 -28.771 2.045 -5.232 1.00 0.00 C
|
| 867 |
+
ATOM 866 OG1 THR A 108 -29.677 0.280 -6.599 1.00 0.00 O
|
| 868 |
+
ATOM 867 N SER A 109 -31.544 -0.987 -3.654 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA SER A 109 -32.677 -1.906 -3.694 1.00 0.00 C
|
| 870 |
+
ATOM 869 C SER A 109 -33.130 -2.162 -5.127 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB SER A 109 -33.842 -1.355 -2.872 1.00 0.00 C
|
| 872 |
+
ATOM 871 O SER A 109 -33.021 -1.283 -5.984 1.00 0.00 O
|
| 873 |
+
ATOM 872 OG SER A 109 -33.498 -1.273 -1.500 1.00 0.00 O
|
| 874 |
+
ATOM 873 N ILE A 110 -33.519 -3.308 -5.357 1.00 0.00 N
|
| 875 |
+
ATOM 874 CA ILE A 110 -34.147 -3.723 -6.608 1.00 0.00 C
|
| 876 |
+
ATOM 875 C ILE A 110 -35.652 -3.882 -6.403 1.00 0.00 C
|
| 877 |
+
ATOM 876 CB ILE A 110 -33.535 -5.039 -7.138 1.00 0.00 C
|
| 878 |
+
ATOM 877 O ILE A 110 -36.091 -4.439 -5.394 1.00 0.00 O
|
| 879 |
+
ATOM 878 CG1 ILE A 110 -32.010 -4.920 -7.229 1.00 0.00 C
|
| 880 |
+
ATOM 879 CG2 ILE A 110 -34.139 -5.405 -8.497 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD1 ILE A 110 -31.530 -3.821 -8.166 1.00 0.00 C
|
| 882 |
+
ATOM 881 N TYR A 111 -36.413 -3.387 -7.290 1.00 0.00 N
|
| 883 |
+
ATOM 882 CA TYR A 111 -37.859 -3.566 -7.227 1.00 0.00 C
|
| 884 |
+
ATOM 883 C TYR A 111 -38.349 -4.455 -8.362 1.00 0.00 C
|
| 885 |
+
ATOM 884 CB TYR A 111 -38.571 -2.211 -7.280 1.00 0.00 C
|
| 886 |
+
ATOM 885 O TYR A 111 -38.025 -4.219 -9.528 1.00 0.00 O
|
| 887 |
+
ATOM 886 CG TYR A 111 -38.312 -1.340 -6.075 1.00 0.00 C
|
| 888 |
+
ATOM 887 CD1 TYR A 111 -39.102 -1.447 -4.932 1.00 0.00 C
|
| 889 |
+
ATOM 888 CD2 TYR A 111 -37.280 -0.409 -6.076 1.00 0.00 C
|
| 890 |
+
ATOM 889 CE1 TYR A 111 -38.869 -0.646 -3.820 1.00 0.00 C
|
| 891 |
+
ATOM 890 CE2 TYR A 111 -37.038 0.398 -4.968 1.00 0.00 C
|
| 892 |
+
ATOM 891 OH TYR A 111 -37.601 1.067 -2.747 1.00 0.00 O
|
| 893 |
+
ATOM 892 CZ TYR A 111 -37.837 0.271 -3.846 1.00 0.00 C
|
| 894 |
+
ATOM 893 N TYR A 112 -39.030 -5.465 -8.034 1.00 0.00 N
|
| 895 |
+
ATOM 894 CA TYR A 112 -39.646 -6.393 -8.975 1.00 0.00 C
|
| 896 |
+
ATOM 895 C TYR A 112 -41.167 -6.315 -8.902 1.00 0.00 C
|
| 897 |
+
ATOM 896 CB TYR A 112 -39.182 -7.826 -8.700 1.00 0.00 C
|
| 898 |
+
ATOM 897 O TYR A 112 -41.762 -6.643 -7.873 1.00 0.00 O
|
| 899 |
+
ATOM 898 CG TYR A 112 -39.765 -8.846 -9.647 1.00 0.00 C
|
| 900 |
+
ATOM 899 CD1 TYR A 112 -39.265 -8.992 -10.939 1.00 0.00 C
|
| 901 |
+
ATOM 900 CD2 TYR A 112 -40.818 -9.665 -9.253 1.00 0.00 C
|
| 902 |
+
ATOM 901 CE1 TYR A 112 -39.801 -9.929 -11.816 1.00 0.00 C
|
| 903 |
+
ATOM 902 CE2 TYR A 112 -41.362 -10.605 -10.122 1.00 0.00 C
|
| 904 |
+
ATOM 903 OH TYR A 112 -41.382 -11.659 -12.264 1.00 0.00 O
|
| 905 |
+
ATOM 904 CZ TYR A 112 -40.847 -10.730 -11.400 1.00 0.00 C
|
| 906 |
+
ATOM 905 N ASN A 113 -41.798 -5.890 -9.985 1.00 0.00 N
|
| 907 |
+
ATOM 906 CA ASN A 113 -43.254 -5.788 -10.004 1.00 0.00 C
|
| 908 |
+
ATOM 907 C ASN A 113 -43.914 -7.160 -9.897 1.00 0.00 C
|
| 909 |
+
ATOM 908 CB ASN A 113 -43.725 -5.070 -11.270 1.00 0.00 C
|
| 910 |
+
ATOM 909 O ASN A 113 -43.572 -8.078 -10.644 1.00 0.00 O
|
| 911 |
+
ATOM 910 CG ASN A 113 -43.349 -3.601 -11.283 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND2 ASN A 113 -43.074 -3.070 -12.469 1.00 0.00 N
|
| 913 |
+
ATOM 912 OD1 ASN A 113 -43.302 -2.950 -10.236 1.00 0.00 O
|
| 914 |
+
ATOM 913 N LYS A 114 -44.785 -7.270 -8.957 1.00 0.00 N
|
| 915 |
+
ATOM 914 CA LYS A 114 -45.503 -8.530 -8.786 1.00 0.00 C
|
| 916 |
+
ATOM 915 C LYS A 114 -46.372 -8.837 -10.002 1.00 0.00 C
|
| 917 |
+
ATOM 916 CB LYS A 114 -46.363 -8.490 -7.522 1.00 0.00 C
|
| 918 |
+
ATOM 917 O LYS A 114 -47.304 -8.090 -10.310 1.00 0.00 O
|
| 919 |
+
ATOM 918 CG LYS A 114 -45.573 -8.641 -6.231 1.00 0.00 C
|
| 920 |
+
ATOM 919 CD LYS A 114 -46.490 -8.650 -5.014 1.00 0.00 C
|
| 921 |
+
ATOM 920 CE LYS A 114 -46.950 -10.060 -4.669 1.00 0.00 C
|
| 922 |
+
ATOM 921 NZ LYS A 114 -47.821 -10.078 -3.457 1.00 0.00 N
|
| 923 |
+
ATOM 922 N ARG A 115 -46.103 -9.972 -10.691 1.00 0.00 N
|
| 924 |
+
ATOM 923 CA ARG A 115 -46.852 -10.383 -11.874 1.00 0.00 C
|
| 925 |
+
ATOM 924 C ARG A 115 -48.015 -11.295 -11.496 1.00 0.00 C
|
| 926 |
+
ATOM 925 CB ARG A 115 -45.936 -11.089 -12.874 1.00 0.00 C
|
| 927 |
+
ATOM 926 O ARG A 115 -49.041 -11.317 -12.179 1.00 0.00 O
|
| 928 |
+
ATOM 927 CG ARG A 115 -44.809 -10.215 -13.401 1.00 0.00 C
|
| 929 |
+
ATOM 928 CD ARG A 115 -43.905 -10.977 -14.361 1.00 0.00 C
|
| 930 |
+
ATOM 929 NE ARG A 115 -42.657 -10.261 -14.608 1.00 0.00 N
|
| 931 |
+
ATOM 930 NH1 ARG A 115 -41.560 -12.073 -15.533 1.00 0.00 N
|
| 932 |
+
ATOM 931 NH2 ARG A 115 -40.489 -10.056 -15.339 1.00 0.00 N
|
| 933 |
+
ATOM 932 CZ ARG A 115 -41.572 -10.799 -15.159 1.00 0.00 C
|
| 934 |
+
ATOM 933 N ILE A 116 -47.757 -12.038 -10.524 1.00 0.00 N
|
| 935 |
+
ATOM 934 CA ILE A 116 -48.785 -12.901 -9.954 1.00 0.00 C
|
| 936 |
+
ATOM 935 C ILE A 116 -49.215 -12.362 -8.591 1.00 0.00 C
|
| 937 |
+
ATOM 936 CB ILE A 116 -48.290 -14.359 -9.822 1.00 0.00 C
|
| 938 |
+
ATOM 937 O ILE A 116 -48.436 -12.385 -7.634 1.00 0.00 O
|
| 939 |
+
ATOM 938 CG1 ILE A 116 -47.813 -14.886 -11.180 1.00 0.00 C
|
| 940 |
+
ATOM 939 CG2 ILE A 116 -49.392 -15.253 -9.245 1.00 0.00 C
|
| 941 |
+
ATOM 940 CD1 ILE A 116 -47.031 -16.189 -11.099 1.00 0.00 C
|
| 942 |
+
ATOM 941 N LYS A 117 -50.446 -11.949 -8.501 1.00 0.00 N
|
| 943 |
+
ATOM 942 CA LYS A 117 -50.944 -11.212 -7.343 1.00 0.00 C
|
| 944 |
+
ATOM 943 C LYS A 117 -51.444 -12.162 -6.259 1.00 0.00 C
|
| 945 |
+
ATOM 944 CB LYS A 117 -52.063 -10.254 -7.756 1.00 0.00 C
|
| 946 |
+
ATOM 945 O LYS A 117 -52.629 -12.160 -5.921 1.00 0.00 O
|
| 947 |
+
ATOM 946 CG LYS A 117 -51.664 -9.269 -8.844 1.00 0.00 C
|
| 948 |
+
ATOM 947 CD LYS A 117 -50.626 -8.272 -8.343 1.00 0.00 C
|
| 949 |
+
ATOM 948 CE LYS A 117 -50.260 -7.256 -9.416 1.00 0.00 C
|
| 950 |
+
ATOM 949 NZ LYS A 117 -49.161 -6.350 -8.970 1.00 0.00 N
|
| 951 |
+
ATOM 950 N GLU A 118 -50.558 -12.948 -5.775 1.00 0.00 N
|
| 952 |
+
ATOM 951 CA GLU A 118 -50.794 -13.876 -4.674 1.00 0.00 C
|
| 953 |
+
ATOM 952 C GLU A 118 -49.773 -13.677 -3.557 1.00 0.00 C
|
| 954 |
+
ATOM 953 CB GLU A 118 -50.754 -15.324 -5.172 1.00 0.00 C
|
| 955 |
+
ATOM 954 O GLU A 118 -48.778 -12.972 -3.736 1.00 0.00 O
|
| 956 |
+
ATOM 955 CG GLU A 118 -51.832 -15.652 -6.194 1.00 0.00 C
|
| 957 |
+
ATOM 956 CD GLU A 118 -51.724 -17.064 -6.748 1.00 0.00 C
|
| 958 |
+
ATOM 957 OE1 GLU A 118 -50.769 -17.787 -6.383 1.00 0.00 O
|
| 959 |
+
ATOM 958 OE2 GLU A 118 -52.600 -17.450 -7.553 1.00 0.00 O
|
| 960 |
+
ATOM 959 N ASN A 119 -50.074 -14.295 -2.437 1.00 0.00 N
|
| 961 |
+
ATOM 960 CA ASN A 119 -49.130 -14.293 -1.324 1.00 0.00 C
|
| 962 |
+
ATOM 961 C ASN A 119 -48.250 -15.540 -1.334 1.00 0.00 C
|
| 963 |
+
ATOM 962 CB ASN A 119 -49.872 -14.177 0.010 1.00 0.00 C
|
| 964 |
+
ATOM 963 O ASN A 119 -48.699 -16.617 -1.729 1.00 0.00 O
|
| 965 |
+
ATOM 964 CG ASN A 119 -50.696 -12.908 0.111 1.00 0.00 C
|
| 966 |
+
ATOM 965 ND2 ASN A 119 -51.805 -12.978 0.836 1.00 0.00 N
|
| 967 |
+
ATOM 966 OD1 ASN A 119 -50.338 -11.874 -0.459 1.00 0.00 O
|
| 968 |
+
ATOM 967 N ALA A 120 -47.073 -15.333 -0.945 1.00 0.00 N
|
| 969 |
+
ATOM 968 CA ALA A 120 -46.172 -16.480 -0.862 1.00 0.00 C
|
| 970 |
+
ATOM 969 C ALA A 120 -46.454 -17.309 0.389 1.00 0.00 C
|
| 971 |
+
ATOM 970 CB ALA A 120 -44.718 -16.016 -0.872 1.00 0.00 C
|
| 972 |
+
ATOM 971 O ALA A 120 -46.613 -16.760 1.482 1.00 0.00 O
|
| 973 |
+
ATOM 972 N ALA A 121 -46.537 -18.599 0.215 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA ALA A 121 -46.799 -19.536 1.306 1.00 0.00 C
|
| 975 |
+
ATOM 974 C ALA A 121 -45.557 -20.362 1.628 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB ALA A 121 -47.967 -20.452 0.953 1.00 0.00 C
|
| 977 |
+
ATOM 976 O ALA A 121 -45.530 -21.090 2.623 1.00 0.00 O
|
| 978 |
+
ATOM 977 N ALA A 122 -44.541 -20.294 0.789 1.00 0.00 N
|
| 979 |
+
ATOM 978 CA ALA A 122 -43.310 -21.055 0.982 1.00 0.00 C
|
| 980 |
+
ATOM 979 C ALA A 122 -42.119 -20.348 0.340 1.00 0.00 C
|
| 981 |
+
ATOM 980 CB ALA A 122 -43.459 -22.463 0.412 1.00 0.00 C
|
| 982 |
+
ATOM 981 O ALA A 122 -42.294 -19.490 -0.528 1.00 0.00 O
|
| 983 |
+
ATOM 982 N ILE A 123 -40.937 -20.647 0.779 1.00 0.00 N
|
| 984 |
+
ATOM 983 CA ILE A 123 -39.675 -20.218 0.190 1.00 0.00 C
|
| 985 |
+
ATOM 984 C ILE A 123 -38.793 -21.435 -0.084 1.00 0.00 C
|
| 986 |
+
ATOM 985 CB ILE A 123 -38.936 -19.216 1.105 1.00 0.00 C
|
| 987 |
+
ATOM 986 O ILE A 123 -38.606 -22.283 0.791 1.00 0.00 O
|
| 988 |
+
ATOM 987 CG1 ILE A 123 -39.826 -18.002 1.395 1.00 0.00 C
|
| 989 |
+
ATOM 988 CG2 ILE A 123 -37.610 -18.783 0.473 1.00 0.00 C
|
| 990 |
+
ATOM 989 CD1 ILE A 123 -39.274 -17.071 2.467 1.00 0.00 C
|
| 991 |
+
ATOM 990 N ALA A 124 -38.329 -21.531 -1.273 1.00 0.00 N
|
| 992 |
+
ATOM 991 CA ALA A 124 -37.501 -22.656 -1.700 1.00 0.00 C
|
| 993 |
+
ATOM 992 C ALA A 124 -36.066 -22.212 -1.969 1.00 0.00 C
|
| 994 |
+
ATOM 993 CB ALA A 124 -38.095 -23.310 -2.945 1.00 0.00 C
|
| 995 |
+
ATOM 994 O ALA A 124 -35.827 -21.061 -2.343 1.00 0.00 O
|
| 996 |
+
ATOM 995 N TYR A 125 -35.115 -23.066 -1.759 1.00 0.00 N
|
| 997 |
+
ATOM 996 CA TYR A 125 -33.676 -22.905 -1.938 1.00 0.00 C
|
| 998 |
+
ATOM 997 C TYR A 125 -33.104 -24.025 -2.797 1.00 0.00 C
|
| 999 |
+
ATOM 998 CB TYR A 125 -32.967 -22.874 -0.581 1.00 0.00 C
|
| 1000 |
+
ATOM 999 O TYR A 125 -33.057 -25.181 -2.371 1.00 0.00 O
|
| 1001 |
+
ATOM 1000 CG TYR A 125 -31.461 -22.829 -0.684 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CD1 TYR A 125 -30.837 -22.329 -1.823 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 CD2 TYR A 125 -30.662 -23.288 0.358 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 CE1 TYR A 125 -29.449 -22.288 -1.924 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CE2 TYR A 125 -29.273 -23.252 0.269 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 OH TYR A 125 -27.305 -22.711 -0.968 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CZ TYR A 125 -28.678 -22.750 -0.874 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 N ASN A 126 -32.696 -23.694 -3.996 1.00 0.00 N
|
| 1009 |
+
ATOM 1008 CA ASN A 126 -32.145 -24.675 -4.923 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 C ASN A 126 -30.754 -24.274 -5.406 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 CB ASN A 126 -33.083 -24.874 -6.117 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 O ASN A 126 -30.522 -23.111 -5.743 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 CG ASN A 126 -34.450 -25.386 -5.705 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 ND2 ASN A 126 -35.466 -24.541 -5.841 1.00 0.00 N
|
| 1015 |
+
ATOM 1014 OD1 ASN A 126 -34.591 -26.532 -5.269 1.00 0.00 O
|
| 1016 |
+
ATOM 1015 N ALA A 127 -29.914 -25.264 -5.427 1.00 0.00 N
|
| 1017 |
+
ATOM 1016 CA ALA A 127 -28.568 -25.037 -5.943 1.00 0.00 C
|
| 1018 |
+
ATOM 1017 C ALA A 127 -27.878 -26.357 -6.276 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CB ALA A 127 -27.736 -24.245 -4.936 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 O ALA A 127 -28.174 -27.389 -5.669 1.00 0.00 O
|
| 1021 |
+
ATOM 1020 N GLU A 128 -27.089 -26.488 -7.334 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 CA GLU A 128 -26.195 -27.624 -7.537 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 C GLU A 128 -24.919 -27.476 -6.714 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CB GLU A 128 -25.850 -27.778 -9.021 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 O GLU A 128 -24.519 -28.404 -6.007 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 CG GLU A 128 -27.012 -28.261 -9.876 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 CD GLU A 128 -26.641 -28.456 -11.338 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 OE1 GLU A 128 -25.456 -28.262 -11.695 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 OE2 GLU A 128 -27.542 -28.805 -12.133 1.00 0.00 O
|
| 1030 |
+
ATOM 1029 N ASN A 129 -24.218 -26.515 -6.689 1.00 0.00 N
|
| 1031 |
+
ATOM 1030 CA ASN A 129 -23.097 -25.958 -5.941 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 C ASN A 129 -23.381 -24.529 -5.486 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 CB ASN A 129 -21.816 -26.003 -6.778 1.00 0.00 C
|
| 1034 |
+
ATOM 1033 O ASN A 129 -23.245 -23.586 -6.267 1.00 0.00 O
|
| 1035 |
+
ATOM 1034 CG ASN A 129 -20.577 -25.683 -5.967 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 ND2 ASN A 129 -19.497 -25.326 -6.652 1.00 0.00 N
|
| 1037 |
+
ATOM 1036 OD1 ASN A 129 -20.589 -25.755 -4.735 1.00 0.00 O
|
| 1038 |
+
ATOM 1037 N SER A 130 -23.753 -24.386 -4.286 1.00 0.00 N
|
| 1039 |
+
ATOM 1038 CA SER A 130 -24.407 -23.166 -3.826 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 C SER A 130 -23.384 -22.099 -3.450 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 CB SER A 130 -25.312 -23.461 -2.629 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 O SER A 130 -22.336 -22.409 -2.880 1.00 0.00 O
|
| 1043 |
+
ATOM 1042 OG SER A 130 -25.933 -22.274 -2.164 1.00 0.00 O
|
| 1044 |
+
ATOM 1043 N LEU A 131 -23.689 -20.891 -3.665 1.00 0.00 N
|
| 1045 |
+
ATOM 1044 CA LEU A 131 -22.963 -19.722 -3.176 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 C LEU A 131 -23.165 -19.547 -1.674 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 CB LEU A 131 -23.418 -18.461 -3.914 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 O LEU A 131 -22.260 -19.087 -0.972 1.00 0.00 O
|
| 1049 |
+
ATOM 1048 CG LEU A 131 -23.012 -18.352 -5.385 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 CD1 LEU A 131 -23.806 -17.248 -6.073 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 CD2 LEU A 131 -21.514 -18.097 -5.508 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 N PHE A 132 -24.223 -19.901 -1.228 1.00 0.00 N
|
| 1053 |
+
ATOM 1052 CA PHE A 132 -24.617 -19.815 0.173 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 C PHE A 132 -24.437 -21.158 0.870 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 CB PHE A 132 -26.072 -19.350 0.296 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 O PHE A 132 -24.703 -22.208 0.284 1.00 0.00 O
|
| 1057 |
+
ATOM 1056 CG PHE A 132 -26.305 -17.946 -0.192 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 CD1 PHE A 132 -26.673 -16.940 0.692 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CD2 PHE A 132 -26.154 -17.632 -1.537 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 CE1 PHE A 132 -26.889 -15.639 0.241 1.00 0.00 C
|
| 1061 |
+
ATOM 1060 CE2 PHE A 132 -26.369 -16.336 -1.994 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CZ PHE A 132 -26.736 -15.340 -1.103 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 N SER A 133 -23.918 -21.137 2.017 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CA SER A 133 -23.861 -22.380 2.778 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 C SER A 133 -25.259 -22.880 3.126 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 CB SER A 133 -23.046 -22.189 4.058 1.00 0.00 C
|
| 1067 |
+
ATOM 1066 O SER A 133 -26.210 -22.098 3.175 1.00 0.00 O
|
| 1068 |
+
ATOM 1067 OG SER A 133 -23.711 -21.312 4.952 1.00 0.00 O
|
| 1069 |
+
ATOM 1068 N SER A 134 -25.418 -24.127 3.323 1.00 0.00 N
|
| 1070 |
+
ATOM 1069 CA SER A 134 -26.635 -24.759 3.823 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 C SER A 134 -26.452 -25.254 5.254 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 CB SER A 134 -27.046 -25.923 2.921 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 O SER A 134 -25.417 -25.835 5.589 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 OG SER A 134 -28.197 -26.573 3.431 1.00 0.00 O
|
| 1075 |
+
ATOM 1074 N PRO A 135 -27.649 -25.135 5.982 1.00 0.00 N
|
| 1076 |
+
ATOM 1075 CA PRO A 135 -28.864 -24.373 5.686 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 C PRO A 135 -28.634 -22.863 5.712 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 CB PRO A 135 -29.827 -24.798 6.797 1.00 0.00 C
|
| 1079 |
+
ATOM 1078 O PRO A 135 -27.661 -22.393 6.307 1.00 0.00 O
|
| 1080 |
+
ATOM 1079 CG PRO A 135 -28.950 -25.092 7.971 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CD PRO A 135 -27.665 -25.687 7.469 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 N VAL A 136 -29.449 -22.132 5.072 1.00 0.00 N
|
| 1083 |
+
ATOM 1082 CA VAL A 136 -29.575 -20.695 5.294 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 C VAL A 136 -30.642 -20.427 6.353 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 CB VAL A 136 -29.923 -19.947 3.987 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 O VAL A 136 -31.502 -21.275 6.605 1.00 0.00 O
|
| 1087 |
+
ATOM 1086 CG1 VAL A 136 -28.848 -20.183 2.928 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 CG2 VAL A 136 -31.292 -20.385 3.471 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 N THR A 137 -30.494 -19.386 7.036 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 CA THR A 137 -31.559 -18.947 7.931 1.00 0.00 C
|
| 1091 |
+
ATOM 1090 C THR A 137 -32.519 -18.008 7.208 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 CB THR A 137 -30.988 -18.243 9.176 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 O THR A 137 -32.090 -17.136 6.449 1.00 0.00 O
|
| 1094 |
+
ATOM 1093 CG2 THR A 137 -30.049 -19.166 9.947 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 OG1 THR A 137 -30.264 -17.075 8.768 1.00 0.00 O
|
| 1096 |
+
ATOM 1095 N VAL A 138 -33.801 -18.218 7.403 1.00 0.00 N
|
| 1097 |
+
ATOM 1096 CA VAL A 138 -34.848 -17.355 6.863 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 C VAL A 138 -35.673 -16.768 8.005 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 CB VAL A 138 -35.764 -18.121 5.882 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 O VAL A 138 -36.357 -17.499 8.725 1.00 0.00 O
|
| 1101 |
+
ATOM 1100 CG1 VAL A 138 -36.821 -17.190 5.292 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 CG2 VAL A 138 -34.936 -18.765 4.772 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 N ASP A 139 -35.455 -15.512 8.205 1.00 0.00 N
|
| 1104 |
+
ATOM 1103 CA ASP A 139 -36.245 -14.780 9.190 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 C ASP A 139 -37.401 -14.037 8.526 1.00 0.00 C
|
| 1106 |
+
ATOM 1105 CB ASP A 139 -35.363 -13.797 9.963 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 O ASP A 139 -37.182 -13.156 7.692 1.00 0.00 O
|
| 1108 |
+
ATOM 1107 CG ASP A 139 -36.080 -13.152 11.136 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OD1 ASP A 139 -37.278 -13.438 11.350 1.00 0.00 O
|
| 1110 |
+
ATOM 1109 OD2 ASP A 139 -35.442 -12.349 11.850 1.00 0.00 O
|
| 1111 |
+
ATOM 1110 N VAL A 140 -38.627 -14.413 8.883 1.00 0.00 N
|
| 1112 |
+
ATOM 1111 CA VAL A 140 -39.804 -13.780 8.293 1.00 0.00 C
|
| 1113 |
+
ATOM 1112 C VAL A 140 -40.578 -13.024 9.370 1.00 0.00 C
|
| 1114 |
+
ATOM 1113 CB VAL A 140 -40.720 -14.817 7.605 1.00 0.00 C
|
| 1115 |
+
ATOM 1114 O VAL A 140 -40.935 -13.595 10.403 1.00 0.00 O
|
| 1116 |
+
ATOM 1115 CG1 VAL A 140 -41.923 -14.130 6.961 1.00 0.00 C
|
| 1117 |
+
ATOM 1116 CG2 VAL A 140 -39.937 -15.614 6.564 1.00 0.00 C
|
| 1118 |
+
ATOM 1117 N HIS A 141 -40.752 -11.769 9.116 1.00 0.00 N
|
| 1119 |
+
ATOM 1118 CA HIS A 141 -41.459 -10.935 10.081 1.00 0.00 C
|
| 1120 |
+
ATOM 1119 C HIS A 141 -42.166 -9.774 9.390 1.00 0.00 C
|
| 1121 |
+
ATOM 1120 CB HIS A 141 -40.493 -10.405 11.141 1.00 0.00 C
|
| 1122 |
+
ATOM 1121 O HIS A 141 -42.009 -9.574 8.183 1.00 0.00 O
|
| 1123 |
+
ATOM 1122 CG HIS A 141 -39.353 -9.620 10.576 1.00 0.00 C
|
| 1124 |
+
ATOM 1123 CD2 HIS A 141 -39.178 -8.285 10.432 1.00 0.00 C
|
| 1125 |
+
ATOM 1124 ND1 HIS A 141 -38.216 -10.215 10.073 1.00 0.00 N
|
| 1126 |
+
ATOM 1125 CE1 HIS A 141 -37.389 -9.276 9.644 1.00 0.00 C
|
| 1127 |
+
ATOM 1126 NE2 HIS A 141 -37.949 -8.097 9.850 1.00 0.00 N
|
| 1128 |
+
ATOM 1127 N GLY A 142 -43.139 -9.160 10.152 1.00 0.00 N
|
| 1129 |
+
ATOM 1128 CA GLY A 142 -43.808 -7.977 9.634 1.00 0.00 C
|
| 1130 |
+
ATOM 1129 C GLY A 142 -42.901 -6.765 9.555 1.00 0.00 C
|
| 1131 |
+
ATOM 1130 O GLY A 142 -41.890 -6.692 10.256 1.00 0.00 O
|
| 1132 |
+
ATOM 1131 N LEU A 143 -43.258 -5.989 8.519 1.00 0.00 N
|
| 1133 |
+
ATOM 1132 CA LEU A 143 -42.537 -4.724 8.437 1.00 0.00 C
|
| 1134 |
+
ATOM 1133 C LEU A 143 -42.779 -3.879 9.683 1.00 0.00 C
|
| 1135 |
+
ATOM 1134 CB LEU A 143 -42.959 -3.946 7.189 1.00 0.00 C
|
| 1136 |
+
ATOM 1135 O LEU A 143 -43.914 -3.763 10.149 1.00 0.00 O
|
| 1137 |
+
ATOM 1136 CG LEU A 143 -41.899 -3.039 6.563 1.00 0.00 C
|
| 1138 |
+
ATOM 1137 CD1 LEU A 143 -41.290 -3.704 5.333 1.00 0.00 C
|
| 1139 |
+
ATOM 1138 CD2 LEU A 143 -42.499 -1.684 6.203 1.00 0.00 C
|
| 1140 |
+
ATOM 1139 N LEU A 144 -41.674 -3.726 10.526 1.00 0.00 N
|
| 1141 |
+
ATOM 1140 CA LEU A 144 -41.814 -2.903 11.721 1.00 0.00 C
|
| 1142 |
+
ATOM 1141 C LEU A 144 -42.104 -1.452 11.352 1.00 0.00 C
|
| 1143 |
+
ATOM 1142 CB LEU A 144 -40.546 -2.980 12.577 1.00 0.00 C
|
| 1144 |
+
ATOM 1143 O LEU A 144 -41.577 -0.942 10.361 1.00 0.00 O
|
| 1145 |
+
ATOM 1144 CG LEU A 144 -40.195 -4.355 13.147 1.00 0.00 C
|
| 1146 |
+
ATOM 1145 CD1 LEU A 144 -38.820 -4.323 13.803 1.00 0.00 C
|
| 1147 |
+
ATOM 1146 CD2 LEU A 144 -41.258 -4.808 14.143 1.00 0.00 C
|
| 1148 |
+
ATOM 1147 N PRO A 145 -43.219 -0.939 11.932 1.00 0.00 N
|
| 1149 |
+
ATOM 1148 CA PRO A 145 -43.464 0.486 11.694 1.00 0.00 C
|
| 1150 |
+
ATOM 1149 C PRO A 145 -42.235 1.350 11.970 1.00 0.00 C
|
| 1151 |
+
ATOM 1150 CB PRO A 145 -44.595 0.818 12.671 1.00 0.00 C
|
| 1152 |
+
ATOM 1151 O PRO A 145 -41.353 0.950 12.732 1.00 0.00 O
|
| 1153 |
+
ATOM 1152 CG PRO A 145 -44.722 -0.396 13.534 1.00 0.00 C
|
| 1154 |
+
ATOM 1153 CD PRO A 145 -43.848 -1.478 12.968 1.00 0.00 C
|
| 1155 |
+
ATOM 1154 N PRO A 146 -41.950 2.425 11.185 1.00 0.00 N
|
| 1156 |
+
ATOM 1155 CA PRO A 146 -40.893 3.351 11.599 1.00 0.00 C
|
| 1157 |
+
ATOM 1156 C PRO A 146 -40.982 3.727 13.076 1.00 0.00 C
|
| 1158 |
+
ATOM 1157 CB PRO A 146 -41.129 4.574 10.708 1.00 0.00 C
|
| 1159 |
+
ATOM 1158 O PRO A 146 -42.081 3.804 13.631 1.00 0.00 O
|
| 1160 |
+
ATOM 1159 CG PRO A 146 -42.367 4.253 9.936 1.00 0.00 C
|
| 1161 |
+
ATOM 1160 CD PRO A 146 -42.812 2.867 10.307 1.00 0.00 C
|
| 1162 |
+
ATOM 1161 N LEU A 147 -39.835 3.617 13.855 1.00 0.00 N
|
| 1163 |
+
ATOM 1162 CA LEU A 147 -39.817 4.122 15.223 1.00 0.00 C
|
| 1164 |
+
ATOM 1163 C LEU A 147 -40.389 5.535 15.288 1.00 0.00 C
|
| 1165 |
+
ATOM 1164 CB LEU A 147 -38.391 4.111 15.780 1.00 0.00 C
|
| 1166 |
+
ATOM 1165 O LEU A 147 -40.288 6.295 14.323 1.00 0.00 O
|
| 1167 |
+
ATOM 1166 CG LEU A 147 -37.779 2.736 16.050 1.00 0.00 C
|
| 1168 |
+
ATOM 1167 CD1 LEU A 147 -36.273 2.856 16.254 1.00 0.00 C
|
| 1169 |
+
ATOM 1168 CD2 LEU A 147 -38.438 2.087 17.262 1.00 0.00 C
|
| 1170 |
+
ATOM 1169 N PRO A 148 -41.397 5.815 16.238 1.00 0.00 N
|
| 1171 |
+
ATOM 1170 CA PRO A 148 -41.814 7.205 16.426 1.00 0.00 C
|
| 1172 |
+
ATOM 1171 C PRO A 148 -40.632 8.163 16.562 1.00 0.00 C
|
| 1173 |
+
ATOM 1172 CB PRO A 148 -42.628 7.158 17.721 1.00 0.00 C
|
| 1174 |
+
ATOM 1173 O PRO A 148 -39.541 7.749 16.960 1.00 0.00 O
|
| 1175 |
+
ATOM 1174 CG PRO A 148 -42.516 5.744 18.192 1.00 0.00 C
|
| 1176 |
+
ATOM 1175 CD PRO A 148 -41.691 4.976 17.200 1.00 0.00 C
|
| 1177 |
+
ATOM 1176 N PRO A 149 -40.527 9.269 15.881 1.00 0.00 N
|
| 1178 |
+
ATOM 1177 CA PRO A 149 -39.491 10.263 16.171 1.00 0.00 C
|
| 1179 |
+
ATOM 1178 C PRO A 149 -39.229 10.421 17.667 1.00 0.00 C
|
| 1180 |
+
ATOM 1179 CB PRO A 149 -40.063 11.553 15.577 1.00 0.00 C
|
| 1181 |
+
ATOM 1180 O PRO A 149 -40.145 10.266 18.478 1.00 0.00 O
|
| 1182 |
+
ATOM 1181 CG PRO A 149 -41.413 11.170 15.063 1.00 0.00 C
|
| 1183 |
+
ATOM 1182 CD PRO A 149 -41.626 9.707 15.323 1.00 0.00 C
|
| 1184 |
+
ATOM 1183 N ALA A 150 -37.904 10.185 18.098 1.00 0.00 N
|
| 1185 |
+
ATOM 1184 CA ALA A 150 -37.503 10.376 19.490 1.00 0.00 C
|
| 1186 |
+
ATOM 1185 C ALA A 150 -38.089 11.666 20.057 1.00 0.00 C
|
| 1187 |
+
ATOM 1186 CB ALA A 150 -35.981 10.390 19.608 1.00 0.00 C
|
| 1188 |
+
ATOM 1187 O ALA A 150 -38.375 12.606 19.311 1.00 0.00 O
|
| 1189 |
+
ATOM 1188 OXT ALA A 150 -38.001 11.144 21.146 1.00 0.00 O
|
| 1190 |
+
TER 1189 ALA A 150
|
| 1191 |
+
END
|
1ulg/1ulg_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aa6/2aa6_ligand.mol2
ADDED
|
@@ -0,0 +1,125 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
2aa6_ligand
|
| 7 |
+
53 56 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 17.5650 50.4360 18.3850 C.3 1 STR -0.0611
|
| 14 |
+
2 C2 16.5600 50.3360 19.5960 C.3 1 STR 0.0243
|
| 15 |
+
3 C3 15.5210 49.2270 19.3690 C.2 1 STR 0.1764
|
| 16 |
+
4 O3 14.4240 49.3330 19.9230 O.2 1 STR -0.3440
|
| 17 |
+
5 C4 15.8220 48.0460 18.5310 C.2 1 STR 0.0476
|
| 18 |
+
6 C5 16.9710 47.9160 17.8890 C.2 1 STR -0.0413
|
| 19 |
+
7 C6 17.2490 46.6230 17.0850 C.3 1 STR -0.0169
|
| 20 |
+
8 C7 17.9090 46.9360 15.7290 C.3 1 STR -0.0393
|
| 21 |
+
9 C8 19.1520 47.9250 15.8060 C.3 1 STR -0.0416
|
| 22 |
+
10 C9 18.6580 49.2660 16.4440 C.3 1 STR -0.0619
|
| 23 |
+
11 C10 18.1160 49.0410 17.8990 C.3 1 STR -0.0378
|
| 24 |
+
12 C11 19.8190 50.3550 16.4740 C.3 1 STR -0.0582
|
| 25 |
+
13 C12 20.3530 50.5540 15.0120 C.3 1 STR -0.0456
|
| 26 |
+
14 C13 20.9100 49.2090 14.4040 C.3 1 STR -0.0105
|
| 27 |
+
15 C14 19.6960 48.2120 14.3940 C.3 1 STR -0.0308
|
| 28 |
+
16 C15 20.2260 47.0120 13.5640 C.3 1 STR -0.0469
|
| 29 |
+
17 C16 21.0600 47.7320 12.4050 C.3 1 STR -0.0335
|
| 30 |
+
18 C17 21.2040 49.2340 12.8600 C.3 1 STR 0.0379
|
| 31 |
+
19 C18 22.1590 48.6790 15.2260 C.3 1 STR -0.0569
|
| 32 |
+
20 C19 19.2400 48.5020 18.9180 C.3 1 STR -0.0890
|
| 33 |
+
21 C20 22.5740 49.8490 12.5190 C.2 1 STR 0.1055
|
| 34 |
+
22 O20 23.4690 49.1410 12.1170 O.2 1 STR -0.3916
|
| 35 |
+
23 C21 22.7740 51.3250 12.6770 C.3 1 STR 0.0097
|
| 36 |
+
24 H1 18.4185 51.0578 18.6930 H 1 STR 0.0172
|
| 37 |
+
25 H2 17.0462 50.9166 17.5425 H 1 STR 0.0172
|
| 38 |
+
26 H3 16.0385 51.2978 19.7092 H 1 STR 0.0483
|
| 39 |
+
27 H4 17.1252 50.1151 20.5134 H 1 STR 0.0483
|
| 40 |
+
28 H5 15.0746 47.2593 18.4398 H 1 STR 0.1318
|
| 41 |
+
29 H6 16.2976 46.1001 16.9078 H 1 STR 0.0450
|
| 42 |
+
30 H7 17.9200 45.9757 17.6688 H 1 STR 0.0450
|
| 43 |
+
31 H8 17.1499 47.3905 15.0755 H 1 STR 0.0293
|
| 44 |
+
32 H9 18.2523 45.9884 15.2884 H 1 STR 0.0293
|
| 45 |
+
33 H10 19.9456 47.4808 16.4247 H 1 STR 0.0299
|
| 46 |
+
34 H11 17.8358 49.6537 15.8246 H 1 STR 0.0187
|
| 47 |
+
35 H12 20.6363 50.0083 17.1235 H 1 STR 0.0259
|
| 48 |
+
36 H13 19.4245 51.3074 16.8577 H 1 STR 0.0259
|
| 49 |
+
37 H14 21.1614 51.2999 15.0265 H 1 STR 0.0272
|
| 50 |
+
38 H15 19.5302 50.9172 14.3787 H 1 STR 0.0272
|
| 51 |
+
39 H16 18.8655 48.6675 13.8347 H 1 STR 0.0310
|
| 52 |
+
40 H17 19.3975 46.4199 13.1480 H 1 STR 0.0270
|
| 53 |
+
41 H18 20.8716 46.3621 14.1729 H 1 STR 0.0270
|
| 54 |
+
42 H19 20.5207 47.6703 11.4483 H 1 STR 0.0293
|
| 55 |
+
43 H20 22.0507 47.2661 12.2982 H 1 STR 0.0293
|
| 56 |
+
44 H21 20.4360 49.8383 12.3551 H 1 STR 0.0535
|
| 57 |
+
45 H22 21.9170 48.6755 16.2990 H 1 STR 0.0237
|
| 58 |
+
46 H23 23.0219 49.3373 15.0469 H 1 STR 0.0237
|
| 59 |
+
47 H24 22.4041 47.6568 14.9021 H 1 STR 0.0237
|
| 60 |
+
48 H25 18.7960 48.3662 19.9152 H 1 STR 0.0112
|
| 61 |
+
49 H26 20.0606 49.2320 18.9784 H 1 STR 0.0112
|
| 62 |
+
50 H27 19.6313 47.5395 18.5567 H 1 STR 0.0112
|
| 63 |
+
51 H28 23.8031 51.5882 12.3911 H 1 STR 0.0459
|
| 64 |
+
52 H29 22.6010 51.6083 13.7257 H 1 STR 0.0459
|
| 65 |
+
53 H30 22.0649 51.8624 12.0302 H 1 STR 0.0459
|
| 66 |
+
@<TRIPOS>BOND
|
| 67 |
+
1 1 2 1
|
| 68 |
+
2 1 11 1
|
| 69 |
+
3 2 3 1
|
| 70 |
+
4 3 4 2
|
| 71 |
+
5 3 5 1
|
| 72 |
+
6 5 6 2
|
| 73 |
+
7 6 7 1
|
| 74 |
+
8 6 11 1
|
| 75 |
+
9 7 8 1
|
| 76 |
+
10 8 9 1
|
| 77 |
+
11 9 10 1
|
| 78 |
+
12 9 15 1
|
| 79 |
+
13 10 11 1
|
| 80 |
+
14 10 12 1
|
| 81 |
+
15 11 20 1
|
| 82 |
+
16 12 13 1
|
| 83 |
+
17 13 14 1
|
| 84 |
+
18 14 15 1
|
| 85 |
+
19 14 18 1
|
| 86 |
+
20 14 19 1
|
| 87 |
+
21 15 16 1
|
| 88 |
+
22 16 17 1
|
| 89 |
+
23 17 18 1
|
| 90 |
+
24 18 21 1
|
| 91 |
+
25 21 22 2
|
| 92 |
+
26 21 23 1
|
| 93 |
+
27 1 24 1
|
| 94 |
+
28 1 25 1
|
| 95 |
+
29 2 26 1
|
| 96 |
+
30 2 27 1
|
| 97 |
+
31 5 28 1
|
| 98 |
+
32 7 29 1
|
| 99 |
+
33 7 30 1
|
| 100 |
+
34 8 31 1
|
| 101 |
+
35 8 32 1
|
| 102 |
+
36 9 33 1
|
| 103 |
+
37 10 34 1
|
| 104 |
+
38 12 35 1
|
| 105 |
+
39 12 36 1
|
| 106 |
+
40 13 37 1
|
| 107 |
+
41 13 38 1
|
| 108 |
+
42 15 39 1
|
| 109 |
+
43 16 40 1
|
| 110 |
+
44 16 41 1
|
| 111 |
+
45 17 42 1
|
| 112 |
+
46 17 43 1
|
| 113 |
+
47 18 44 1
|
| 114 |
+
48 19 45 1
|
| 115 |
+
49 19 46 1
|
| 116 |
+
50 19 47 1
|
| 117 |
+
51 20 48 1
|
| 118 |
+
52 20 49 1
|
| 119 |
+
53 20 50 1
|
| 120 |
+
54 23 51 1
|
| 121 |
+
55 23 52 1
|
| 122 |
+
56 23 53 1
|
| 123 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 124 |
+
1 STR 1
|
| 125 |
+
|
2aa6/2aa6_ligand.sdf
ADDED
|
@@ -0,0 +1,115 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2aa6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
53 56 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
17.5650 50.4360 18.3850 C 0 0 0 0 0
|
| 6 |
+
16.5600 50.3360 19.5960 C 0 0 0 0 0
|
| 7 |
+
15.5210 49.2270 19.3690 C 0 0 0 0 0
|
| 8 |
+
14.4240 49.3330 19.9230 O 0 0 0 0 0
|
| 9 |
+
15.8220 48.0460 18.5310 C 0 0 0 0 0
|
| 10 |
+
16.9710 47.9160 17.8890 C 0 0 0 0 0
|
| 11 |
+
17.2490 46.6230 17.0850 C 0 0 0 0 0
|
| 12 |
+
17.9090 46.9360 15.7290 C 0 0 0 0 0
|
| 13 |
+
19.1520 47.9250 15.8060 C 0 0 0 0 0
|
| 14 |
+
18.6580 49.2660 16.4440 C 0 0 0 0 0
|
| 15 |
+
18.1160 49.0410 17.8990 C 0 0 0 0 0
|
| 16 |
+
19.8190 50.3550 16.4740 C 0 0 0 0 0
|
| 17 |
+
20.3530 50.5540 15.0120 C 0 0 0 0 0
|
| 18 |
+
20.9100 49.2090 14.4040 C 0 0 0 0 0
|
| 19 |
+
19.6960 48.2120 14.3940 C 0 0 0 0 0
|
| 20 |
+
20.2260 47.0120 13.5640 C 0 0 0 0 0
|
| 21 |
+
21.0600 47.7320 12.4050 C 0 0 0 0 0
|
| 22 |
+
21.2040 49.2340 12.8600 C 0 0 0 0 0
|
| 23 |
+
22.1590 48.6790 15.2260 C 0 0 0 0 0
|
| 24 |
+
19.2400 48.5020 18.9180 C 0 0 0 0 0
|
| 25 |
+
22.5740 49.8490 12.5190 C 0 0 0 0 0
|
| 26 |
+
23.4690 49.1410 12.1170 O 0 0 0 0 0
|
| 27 |
+
22.7740 51.3250 12.6770 C 0 0 0 0 0
|
| 28 |
+
18.4194 51.0245 18.7192 H 0 0 0 0 0
|
| 29 |
+
17.0244 50.8810 17.5497 H 0 0 0 0 0
|
| 30 |
+
16.0367 51.2873 19.6922 H 0 0 0 0 0
|
| 31 |
+
17.1256 50.1022 20.4980 H 0 0 0 0 0
|
| 32 |
+
15.0739 47.2586 18.4397 H 0 0 0 0 0
|
| 33 |
+
16.3002 46.1193 16.9003 H 0 0 0 0 0
|
| 34 |
+
17.9265 45.9946 17.6631 H 0 0 0 0 0
|
| 35 |
+
17.1531 47.4244 15.1140 H 0 0 0 0 0
|
| 36 |
+
18.2800 45.9912 15.3316 H 0 0 0 0 0
|
| 37 |
+
19.9465 47.4751 16.4014 H 0 0 0 0 0
|
| 38 |
+
17.8450 49.6336 15.8179 H 0 0 0 0 0
|
| 39 |
+
20.6277 50.0189 17.1229 H 0 0 0 0 0
|
| 40 |
+
19.4342 51.2985 16.8612 H 0 0 0 0 0
|
| 41 |
+
21.1656 51.2800 15.0397 H 0 0 0 0 0
|
| 42 |
+
19.5265 50.8955 14.3888 H 0 0 0 0 0
|
| 43 |
+
18.7885 48.5992 13.9307 H 0 0 0 0 0
|
| 44 |
+
19.4299 46.3727 13.1824 H 0 0 0 0 0
|
| 45 |
+
20.8258 46.3180 14.1528 H 0 0 0 0 0
|
| 46 |
+
20.5553 47.6532 11.4421 H 0 0 0 0 0
|
| 47 |
+
22.0335 47.2627 12.2632 H 0 0 0 0 0
|
| 48 |
+
20.5097 49.8810 12.3238 H 0 0 0 0 0
|
| 49 |
+
22.9522 49.4262 15.2013 H 0 0 0 0 0
|
| 50 |
+
21.8618 48.4967 16.2587 H 0 0 0 0 0
|
| 51 |
+
22.5182 47.7512 14.7807 H 0 0 0 0 0
|
| 52 |
+
19.6269 47.5484 18.5589 H 0 0 0 0 0
|
| 53 |
+
20.0525 49.2262 18.9769 H 0 0 0 0 0
|
| 54 |
+
18.7989 48.3678 19.9057 H 0 0 0 0 0
|
| 55 |
+
23.5819 51.5071 13.3857 H 0 0 0 0 0
|
| 56 |
+
23.0308 51.7610 11.7115 H 0 0 0 0 0
|
| 57 |
+
21.8544 51.7773 13.0483 H 0 0 0 0 0
|
| 58 |
+
1 2 1 0 0 0
|
| 59 |
+
1 11 1 0 0 0
|
| 60 |
+
2 3 1 0 0 0
|
| 61 |
+
3 4 2 0 0 0
|
| 62 |
+
3 5 1 0 0 0
|
| 63 |
+
5 6 2 0 0 0
|
| 64 |
+
6 7 1 0 0 0
|
| 65 |
+
6 11 1 0 0 0
|
| 66 |
+
7 8 1 0 0 0
|
| 67 |
+
8 9 1 0 0 0
|
| 68 |
+
9 10 1 0 0 0
|
| 69 |
+
9 15 1 0 0 0
|
| 70 |
+
10 11 1 0 0 0
|
| 71 |
+
10 12 1 0 0 0
|
| 72 |
+
11 20 1 0 0 0
|
| 73 |
+
12 13 1 0 0 0
|
| 74 |
+
13 14 1 0 0 0
|
| 75 |
+
14 15 1 0 0 0
|
| 76 |
+
14 18 1 0 0 0
|
| 77 |
+
14 19 1 0 0 0
|
| 78 |
+
15 16 1 0 0 0
|
| 79 |
+
16 17 1 0 0 0
|
| 80 |
+
17 18 1 0 0 0
|
| 81 |
+
18 21 1 0 0 0
|
| 82 |
+
21 22 2 0 0 0
|
| 83 |
+
21 23 1 0 0 0
|
| 84 |
+
1 24 1 0 0 0
|
| 85 |
+
1 25 1 0 0 0
|
| 86 |
+
2 26 1 0 0 0
|
| 87 |
+
2 27 1 0 0 0
|
| 88 |
+
5 28 1 0 0 0
|
| 89 |
+
7 29 1 0 0 0
|
| 90 |
+
7 30 1 0 0 0
|
| 91 |
+
8 31 1 0 0 0
|
| 92 |
+
8 32 1 0 0 0
|
| 93 |
+
9 33 1 0 0 0
|
| 94 |
+
10 34 1 0 0 0
|
| 95 |
+
12 35 1 0 0 0
|
| 96 |
+
12 36 1 0 0 0
|
| 97 |
+
13 37 1 0 0 0
|
| 98 |
+
13 38 1 0 0 0
|
| 99 |
+
15 39 1 0 0 0
|
| 100 |
+
16 40 1 0 0 0
|
| 101 |
+
16 41 1 0 0 0
|
| 102 |
+
17 42 1 0 0 0
|
| 103 |
+
17 43 1 0 0 0
|
| 104 |
+
18 44 1 0 0 0
|
| 105 |
+
19 45 1 0 0 0
|
| 106 |
+
19 46 1 0 0 0
|
| 107 |
+
19 47 1 0 0 0
|
| 108 |
+
20 48 1 0 0 0
|
| 109 |
+
20 49 1 0 0 0
|
| 110 |
+
20 50 1 0 0 0
|
| 111 |
+
23 51 1 0 0 0
|
| 112 |
+
23 52 1 0 0 0
|
| 113 |
+
23 53 1 0 0 0
|
| 114 |
+
M END
|
| 115 |
+
$$$$
|
2aa6/2aa6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aa6/2aa6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ayp/2ayp_ligand.mol2
ADDED
|
@@ -0,0 +1,101 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ayp_ligand
|
| 7 |
+
41 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 11.8800 -3.4810 15.0870 C.ar 1 43A 0.1182
|
| 14 |
+
2 C2 11.1140 -2.2090 15.1650 C.ar 1 43A 0.1205
|
| 15 |
+
3 C3 9.7490 -2.2520 15.7760 C.ar 1 43A -0.0340
|
| 16 |
+
4 C4 9.1680 -3.4930 16.2880 C.ar 1 43A -0.0424
|
| 17 |
+
5 C5 9.9650 -4.7120 16.1830 C.ar 1 43A -0.0734
|
| 18 |
+
6 C6 11.2930 -4.7110 15.5960 C.ar 1 43A -0.0395
|
| 19 |
+
7 O7 13.1580 -3.5130 14.5320 O.3 1 43A -0.3355
|
| 20 |
+
8 O8 11.7880 -1.0420 14.6300 O.3 1 43A -0.3248
|
| 21 |
+
9 C9 11.7100 0.2220 15.2860 C.3 1 43A 0.0569
|
| 22 |
+
10 C10 7.7800 -3.5120 16.9090 C.ar 1 43A -0.0437
|
| 23 |
+
11 C11 7.3700 -2.4480 17.8560 C.ar 1 43A -0.0394
|
| 24 |
+
12 C12 6.0340 -2.4760 18.4390 C.ar 1 43A 0.0682
|
| 25 |
+
13 C13 5.1020 -3.5150 18.1210 C.ar 1 43A -0.0005
|
| 26 |
+
14 C14 5.4640 -4.5820 17.1950 C.ar 1 43A -0.0722
|
| 27 |
+
15 C15 6.8040 -4.5680 16.6000 C.ar 1 43A -0.0742
|
| 28 |
+
16 N16 5.4650 -1.6090 19.3160 N.am 1 43A -0.2381
|
| 29 |
+
17 C17 4.1910 -1.9840 19.6200 C.2 1 43A 0.2176
|
| 30 |
+
18 C18 3.8210 -3.2850 18.8580 C.2 1 43A 0.0435
|
| 31 |
+
19 O19 3.4730 -1.3460 20.3940 O.2 1 43A -0.3811
|
| 32 |
+
20 C20 2.7120 -4.0880 18.7820 C.2 1 43A -0.0226
|
| 33 |
+
21 C21 1.3370 -3.7400 19.2330 C.2 1 43A 0.0618
|
| 34 |
+
22 N22 1.0230 -2.7190 19.7800 N.pl3 1 43A -0.2804
|
| 35 |
+
23 C23 -0.4070 -2.6860 20.0990 C.2 1 43A 0.0266
|
| 36 |
+
24 C24 -0.8870 -3.8410 19.6560 C.2 1 43A -0.0677
|
| 37 |
+
25 C25 0.2590 -4.5280 19.0890 C.2 1 43A -0.0631
|
| 38 |
+
26 H1 9.1732 -1.3359 15.8412 H 1 43A 0.0511
|
| 39 |
+
27 H2 9.5536 -5.6439 16.5537 H 1 43A 0.0508
|
| 40 |
+
28 H3 11.8533 -5.6370 15.5363 H 1 43A 0.0516
|
| 41 |
+
29 H4 13.1640 -4.1031 13.7875 H 1 43A 0.2453
|
| 42 |
+
30 H5 12.2880 0.9660 14.7182 H 1 43A 0.0573
|
| 43 |
+
31 H6 12.1231 0.1341 16.3017 H 1 43A 0.0573
|
| 44 |
+
32 H7 10.6588 0.5408 15.3440 H 1 43A 0.0573
|
| 45 |
+
33 H8 8.0602 -1.6529 18.1139 H 1 43A 0.0480
|
| 46 |
+
34 H9 4.7581 -5.3679 16.9520 H 1 43A 0.0550
|
| 47 |
+
35 H10 7.0833 -5.3585 15.9128 H 1 43A 0.0482
|
| 48 |
+
36 H11 5.9213 -0.8014 19.6896 H 1 43A 0.2245
|
| 49 |
+
37 H12 2.8510 -5.0776 18.3491 H 1 43A 0.0706
|
| 50 |
+
38 H13 1.6802 -1.9568 19.9991 H 1 43A 0.2337
|
| 51 |
+
39 H14 -0.9569 -1.8863 20.5929 H 1 43A 0.0933
|
| 52 |
+
40 H15 -1.9154 -4.1957 19.7067 H 1 43A 0.0347
|
| 53 |
+
41 H16 0.2468 -5.5136 18.6261 H 1 43A 0.0407
|
| 54 |
+
@<TRIPOS>BOND
|
| 55 |
+
1 1 2 ar
|
| 56 |
+
2 1 6 ar
|
| 57 |
+
3 1 7 1
|
| 58 |
+
4 2 3 ar
|
| 59 |
+
5 2 8 1
|
| 60 |
+
6 3 4 ar
|
| 61 |
+
7 4 5 ar
|
| 62 |
+
8 4 10 1
|
| 63 |
+
9 5 6 ar
|
| 64 |
+
10 8 9 1
|
| 65 |
+
11 10 11 ar
|
| 66 |
+
12 10 15 ar
|
| 67 |
+
13 11 12 ar
|
| 68 |
+
14 12 13 ar
|
| 69 |
+
15 12 16 1
|
| 70 |
+
16 13 14 ar
|
| 71 |
+
17 13 18 1
|
| 72 |
+
18 14 15 ar
|
| 73 |
+
19 16 17 am
|
| 74 |
+
20 17 18 1
|
| 75 |
+
21 17 19 2
|
| 76 |
+
22 18 20 2
|
| 77 |
+
23 20 21 1
|
| 78 |
+
24 21 22 1
|
| 79 |
+
25 21 25 2
|
| 80 |
+
26 22 23 1
|
| 81 |
+
27 23 24 2
|
| 82 |
+
28 24 25 1
|
| 83 |
+
29 3 26 1
|
| 84 |
+
30 5 27 1
|
| 85 |
+
31 6 28 1
|
| 86 |
+
32 7 29 1
|
| 87 |
+
33 9 30 1
|
| 88 |
+
34 9 31 1
|
| 89 |
+
35 9 32 1
|
| 90 |
+
36 11 33 1
|
| 91 |
+
37 14 34 1
|
| 92 |
+
38 15 35 1
|
| 93 |
+
39 16 36 1
|
| 94 |
+
40 20 37 1
|
| 95 |
+
41 22 38 1
|
| 96 |
+
42 23 39 1
|
| 97 |
+
43 24 40 1
|
| 98 |
+
44 25 41 1
|
| 99 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 100 |
+
1 43A 1
|
| 101 |
+
|
2ayp/2ayp_ligand.sdf
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ayp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
40 43 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
11.8800 -3.4810 15.0870 C 0 0 0 0 0
|
| 6 |
+
11.1140 -2.2090 15.1650 C 0 0 0 0 0
|
| 7 |
+
9.7490 -2.2520 15.7760 C 0 0 0 0 0
|
| 8 |
+
9.1680 -3.4930 16.2880 C 0 0 0 0 0
|
| 9 |
+
9.9650 -4.7120 16.1830 C 0 0 0 0 0
|
| 10 |
+
11.2930 -4.7110 15.5960 C 0 0 0 0 0
|
| 11 |
+
13.1580 -3.5130 14.5320 O 0 0 0 0 0
|
| 12 |
+
11.7880 -1.0420 14.6300 O 0 0 0 0 0
|
| 13 |
+
11.7100 0.2220 15.2860 C 0 0 0 0 0
|
| 14 |
+
7.7800 -3.5120 16.9090 C 0 0 0 0 0
|
| 15 |
+
7.3700 -2.4480 17.8560 C 0 0 0 0 0
|
| 16 |
+
6.0340 -2.4760 18.4390 C 0 0 0 0 0
|
| 17 |
+
5.1020 -3.5150 18.1210 C 0 0 0 0 0
|
| 18 |
+
5.4640 -4.5820 17.1950 C 0 0 0 0 0
|
| 19 |
+
6.8040 -4.5680 16.6000 C 0 0 0 0 0
|
| 20 |
+
5.4650 -1.6090 19.3160 N 0 0 0 0 0
|
| 21 |
+
4.1910 -1.9840 19.6200 C 0 0 0 0 0
|
| 22 |
+
3.8210 -3.2850 18.8580 C 0 0 0 0 0
|
| 23 |
+
3.4730 -1.3460 20.3940 O 0 0 0 0 0
|
| 24 |
+
2.7120 -4.0880 18.7820 C 0 0 0 0 0
|
| 25 |
+
1.3370 -3.7400 19.2330 C 0 0 0 0 0
|
| 26 |
+
1.0230 -2.7190 19.7800 N 0 0 0 0 0
|
| 27 |
+
-0.4070 -2.6860 20.0990 C 0 0 0 0 0
|
| 28 |
+
-0.8870 -3.8410 19.6560 C 0 0 0 0 0
|
| 29 |
+
0.2590 -4.5280 19.0890 C 0 0 0 0 0
|
| 30 |
+
9.1700 -1.3308 15.8416 H 0 0 0 0 0
|
| 31 |
+
9.5514 -5.6490 16.5558 H 0 0 0 0 0
|
| 32 |
+
11.8564 -5.6422 15.5360 H 0 0 0 0 0
|
| 33 |
+
13.4977 -4.4103 14.5651 H 0 0 0 0 0
|
| 34 |
+
10.6680 0.5367 15.3429 H 0 0 0 0 0
|
| 35 |
+
12.1196 0.1336 16.2922 H 0 0 0 0 0
|
| 36 |
+
12.2830 0.9583 14.7225 H 0 0 0 0 0
|
| 37 |
+
8.0640 -1.6485 18.1153 H 0 0 0 0 0
|
| 38 |
+
4.7542 -5.3723 16.9507 H 0 0 0 0 0
|
| 39 |
+
7.0848 -5.3628 15.9090 H 0 0 0 0 0
|
| 40 |
+
5.9304 -0.7852 19.6970 H 0 0 0 0 0
|
| 41 |
+
2.8512 -5.0785 18.3487 H 0 0 0 0 0
|
| 42 |
+
-0.9574 -1.8855 20.5934 H 0 0 0 0 0
|
| 43 |
+
-1.9163 -4.1961 19.7068 H 0 0 0 0 0
|
| 44 |
+
0.2468 -5.5145 18.6257 H 0 0 0 0 0
|
| 45 |
+
1 2 4 0 0 0
|
| 46 |
+
1 6 4 0 0 0
|
| 47 |
+
1 7 1 0 0 0
|
| 48 |
+
2 3 4 0 0 0
|
| 49 |
+
2 8 1 0 0 0
|
| 50 |
+
3 4 4 0 0 0
|
| 51 |
+
4 5 4 0 0 0
|
| 52 |
+
4 10 1 0 0 0
|
| 53 |
+
5 6 4 0 0 0
|
| 54 |
+
8 9 1 0 0 0
|
| 55 |
+
10 11 4 0 0 0
|
| 56 |
+
10 15 4 0 0 0
|
| 57 |
+
11 12 4 0 0 0
|
| 58 |
+
12 13 4 0 0 0
|
| 59 |
+
12 16 1 0 0 0
|
| 60 |
+
13 14 4 0 0 0
|
| 61 |
+
13 18 1 0 0 0
|
| 62 |
+
14 15 4 0 0 0
|
| 63 |
+
16 17 1 0 0 0
|
| 64 |
+
17 18 1 0 0 0
|
| 65 |
+
17 19 2 0 0 0
|
| 66 |
+
18 20 2 0 0 0
|
| 67 |
+
20 21 1 0 0 0
|
| 68 |
+
21 22 4 0 0 0
|
| 69 |
+
21 25 4 0 0 0
|
| 70 |
+
22 23 4 0 0 0
|
| 71 |
+
23 24 4 0 0 0
|
| 72 |
+
24 25 4 0 0 0
|
| 73 |
+
3 26 1 0 0 0
|
| 74 |
+
5 27 1 0 0 0
|
| 75 |
+
6 28 1 0 0 0
|
| 76 |
+
7 29 1 0 0 0
|
| 77 |
+
9 30 1 0 0 0
|
| 78 |
+
9 31 1 0 0 0
|
| 79 |
+
9 32 1 0 0 0
|
| 80 |
+
11 33 1 0 0 0
|
| 81 |
+
14 34 1 0 0 0
|
| 82 |
+
15 35 1 0 0 0
|
| 83 |
+
16 36 1 0 0 0
|
| 84 |
+
20 37 1 0 0 0
|
| 85 |
+
23 38 1 0 0 0
|
| 86 |
+
24 39 1 0 0 0
|
| 87 |
+
25 40 1 0 0 0
|
| 88 |
+
M END
|
| 89 |
+
$$$$
|
2ayp/2ayp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ayp/2ayp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b1v/2b1v_ligand.mol2
ADDED
|
@@ -0,0 +1,96 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2b1v_ligand
|
| 7 |
+
39 41 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CAK 2.1150 4.0230 -4.2710 C.3 1 458 -0.0268
|
| 14 |
+
2 CAJ 3.5080 3.6610 -4.8110 C.3 1 458 0.0187
|
| 15 |
+
3 CAO 3.2480 2.6880 -5.9270 C.2 1 458 -0.0768
|
| 16 |
+
4 CAR 4.0960 1.4270 -6.1080 C.3 1 458 -0.0399
|
| 17 |
+
5 CAQ 2.2020 3.0030 -6.7840 C.2 1 458 -0.1078
|
| 18 |
+
6 CAP 1.3760 4.1240 -6.6950 C.3 1 458 -0.0371
|
| 19 |
+
7 CAL 1.4580 4.8860 -5.3520 C.3 1 458 0.0227
|
| 20 |
+
8 CAT 0.0490 5.3320 -4.9360 C.3 1 458 0.0532
|
| 21 |
+
9 OAU -0.8400 4.2120 -5.0490 O.3 1 458 -0.3943
|
| 22 |
+
10 CAM 2.3300 6.1110 -5.5310 C.3 1 458 0.0595
|
| 23 |
+
11 OAH 3.4740 5.6640 -6.2770 O.3 1 458 -0.3629
|
| 24 |
+
12 CAI 4.2680 4.8790 -5.4150 C.3 1 458 0.0985
|
| 25 |
+
13 CAD 5.5890 4.4580 -6.1500 C.ar 1 458 -0.0231
|
| 26 |
+
14 CAC 5.6220 4.2760 -7.5510 C.ar 1 458 -0.0661
|
| 27 |
+
15 CAB 6.8360 3.9030 -8.1690 C.ar 1 458 -0.0397
|
| 28 |
+
16 CAA 7.9890 3.7430 -7.3780 C.ar 1 458 0.0805
|
| 29 |
+
17 OAG 9.1530 3.3990 -7.9790 O.3 1 458 -0.3376
|
| 30 |
+
18 CAF 7.9650 3.9430 -5.9810 C.ar 1 458 -0.0397
|
| 31 |
+
19 CAE 6.7490 4.3020 -5.3680 C.ar 1 458 -0.0661
|
| 32 |
+
20 H1 2.2037 4.5882 -3.3315 H 1 458 0.0299
|
| 33 |
+
21 H2 1.5235 3.1121 -4.0965 H 1 458 0.0299
|
| 34 |
+
22 H3 4.1156 3.2042 -4.0159 H 1 458 0.0491
|
| 35 |
+
23 H4 3.7336 0.8636 -6.9805 H 1 458 0.0375
|
| 36 |
+
24 H5 4.0171 0.7997 -5.2079 H 1 458 0.0375
|
| 37 |
+
25 H6 5.1468 1.7113 -6.2659 H 1 458 0.0375
|
| 38 |
+
26 H7 2.0082 2.3106 -7.6019 H 1 458 0.0242
|
| 39 |
+
27 H8 0.3362 3.7950 -6.8386 H 1 458 0.0346
|
| 40 |
+
28 H9 1.6551 4.8194 -7.5003 H 1 458 0.0346
|
| 41 |
+
29 H10 -0.2923 6.1434 -5.5956 H 1 458 0.0565
|
| 42 |
+
30 H11 0.0655 5.6879 -3.8953 H 1 458 0.0565
|
| 43 |
+
31 H12 -1.7157 4.4772 -4.7937 H 1 458 0.2094
|
| 44 |
+
32 H13 2.6402 6.5080 -4.5532 H 1 458 0.0569
|
| 45 |
+
33 H14 1.7886 6.8899 -6.0880 H 1 458 0.0569
|
| 46 |
+
34 H15 4.5557 5.5195 -4.5683 H 1 458 0.0763
|
| 47 |
+
35 H16 4.7264 4.4209 -8.1442 H 1 458 0.0531
|
| 48 |
+
36 H17 6.8792 3.7418 -9.2401 H 1 458 0.0525
|
| 49 |
+
37 H18 9.0463 2.5636 -8.4187 H 1 458 0.2458
|
| 50 |
+
38 H19 8.8661 3.8225 -5.3907 H 1 458 0.0525
|
| 51 |
+
39 H20 6.7064 4.4579 -4.2961 H 1 458 0.0531
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 1
|
| 54 |
+
2 1 7 1
|
| 55 |
+
3 2 3 1
|
| 56 |
+
4 2 12 1
|
| 57 |
+
5 3 4 1
|
| 58 |
+
6 3 5 2
|
| 59 |
+
7 5 6 1
|
| 60 |
+
8 6 7 1
|
| 61 |
+
9 7 8 1
|
| 62 |
+
10 7 10 1
|
| 63 |
+
11 8 9 1
|
| 64 |
+
12 10 11 1
|
| 65 |
+
13 11 12 1
|
| 66 |
+
14 12 13 1
|
| 67 |
+
15 13 14 ar
|
| 68 |
+
16 13 19 ar
|
| 69 |
+
17 14 15 ar
|
| 70 |
+
18 15 16 ar
|
| 71 |
+
19 16 17 1
|
| 72 |
+
20 16 18 ar
|
| 73 |
+
21 18 19 ar
|
| 74 |
+
22 1 20 1
|
| 75 |
+
23 1 21 1
|
| 76 |
+
24 2 22 1
|
| 77 |
+
25 4 23 1
|
| 78 |
+
26 4 24 1
|
| 79 |
+
27 4 25 1
|
| 80 |
+
28 5 26 1
|
| 81 |
+
29 6 27 1
|
| 82 |
+
30 6 28 1
|
| 83 |
+
31 8 29 1
|
| 84 |
+
32 8 30 1
|
| 85 |
+
33 9 31 1
|
| 86 |
+
34 10 32 1
|
| 87 |
+
35 10 33 1
|
| 88 |
+
36 12 34 1
|
| 89 |
+
37 14 35 1
|
| 90 |
+
38 15 36 1
|
| 91 |
+
39 17 37 1
|
| 92 |
+
40 18 38 1
|
| 93 |
+
41 19 39 1
|
| 94 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 95 |
+
1 458 1
|
| 96 |
+
|
2b1v/2b1v_ligand.sdf
ADDED
|
@@ -0,0 +1,86 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2b1v_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 41 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.1150 4.0230 -4.2710 C 0 0 0 0 0
|
| 6 |
+
3.5080 3.6610 -4.8110 C 0 0 0 0 0
|
| 7 |
+
3.2480 2.6880 -5.9270 C 0 0 0 0 0
|
| 8 |
+
4.0960 1.4270 -6.1080 C 0 0 0 0 0
|
| 9 |
+
2.2020 3.0030 -6.7840 C 0 0 0 0 0
|
| 10 |
+
1.3760 4.1240 -6.6950 C 0 0 0 0 0
|
| 11 |
+
1.4580 4.8860 -5.3520 C 0 0 0 0 0
|
| 12 |
+
0.0490 5.3320 -4.9360 C 0 0 0 0 0
|
| 13 |
+
-0.8400 4.2120 -5.0490 O 0 0 0 0 0
|
| 14 |
+
2.3300 6.1110 -5.5310 C 0 0 0 0 0
|
| 15 |
+
3.4740 5.6640 -6.2770 O 0 0 0 0 0
|
| 16 |
+
4.2680 4.8790 -5.4150 C 0 0 0 0 0
|
| 17 |
+
5.5890 4.4580 -6.1500 C 0 0 0 0 0
|
| 18 |
+
5.6220 4.2760 -7.5510 C 0 0 0 0 0
|
| 19 |
+
6.8360 3.9030 -8.1690 C 0 0 0 0 0
|
| 20 |
+
7.9890 3.7430 -7.3780 C 0 0 0 0 0
|
| 21 |
+
9.1530 3.3990 -7.9790 O 0 0 0 0 0
|
| 22 |
+
7.9650 3.9430 -5.9810 C 0 0 0 0 0
|
| 23 |
+
6.7490 4.3020 -5.3680 C 0 0 0 0 0
|
| 24 |
+
2.1843 4.5589 -3.3244 H 0 0 0 0 0
|
| 25 |
+
1.5256 3.1295 -4.0653 H 0 0 0 0 0
|
| 26 |
+
4.1243 3.2750 -3.9990 H 0 0 0 0 0
|
| 27 |
+
3.4554 0.5475 -6.0432 H 0 0 0 0 0
|
| 28 |
+
4.5809 1.4538 -7.0838 H 0 0 0 0 0
|
| 29 |
+
4.8536 1.3847 -5.3254 H 0 0 0 0 0
|
| 30 |
+
2.0080 2.3100 -7.6026 H 0 0 0 0 0
|
| 31 |
+
0.3501 3.7695 -6.7952 H 0 0 0 0 0
|
| 32 |
+
1.6988 4.8170 -7.4719 H 0 0 0 0 0
|
| 33 |
+
-0.2898 6.1405 -5.5838 H 0 0 0 0 0
|
| 34 |
+
0.0631 5.6912 -3.9070 H 0 0 0 0 0
|
| 35 |
+
-1.7250 4.4800 -4.7910 H 0 0 0 0 0
|
| 36 |
+
2.6215 6.5369 -4.5709 H 0 0 0 0 0
|
| 37 |
+
1.7985 6.9060 -6.0541 H 0 0 0 0 0
|
| 38 |
+
4.5283 5.4940 -4.5535 H 0 0 0 0 0
|
| 39 |
+
4.7214 4.4217 -8.1475 H 0 0 0 0 0
|
| 40 |
+
6.8794 3.7409 -9.2460 H 0 0 0 0 0
|
| 41 |
+
9.8446 3.3275 -7.3171 H 0 0 0 0 0
|
| 42 |
+
8.8711 3.8218 -5.3874 H 0 0 0 0 0
|
| 43 |
+
6.7062 4.4587 -4.2902 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
1 7 1 0 0 0
|
| 46 |
+
2 3 1 0 0 0
|
| 47 |
+
2 12 1 0 0 0
|
| 48 |
+
3 4 1 0 0 0
|
| 49 |
+
3 5 2 0 0 0
|
| 50 |
+
5 6 1 0 0 0
|
| 51 |
+
6 7 1 0 0 0
|
| 52 |
+
7 8 1 0 0 0
|
| 53 |
+
7 10 1 0 0 0
|
| 54 |
+
8 9 1 0 0 0
|
| 55 |
+
10 11 1 0 0 0
|
| 56 |
+
11 12 1 0 0 0
|
| 57 |
+
12 13 1 0 0 0
|
| 58 |
+
13 14 4 0 0 0
|
| 59 |
+
13 19 4 0 0 0
|
| 60 |
+
14 15 4 0 0 0
|
| 61 |
+
15 16 4 0 0 0
|
| 62 |
+
16 17 1 0 0 0
|
| 63 |
+
16 18 4 0 0 0
|
| 64 |
+
18 19 4 0 0 0
|
| 65 |
+
1 20 1 0 0 0
|
| 66 |
+
1 21 1 0 0 0
|
| 67 |
+
2 22 1 0 0 0
|
| 68 |
+
4 23 1 0 0 0
|
| 69 |
+
4 24 1 0 0 0
|
| 70 |
+
4 25 1 0 0 0
|
| 71 |
+
5 26 1 0 0 0
|
| 72 |
+
6 27 1 0 0 0
|
| 73 |
+
6 28 1 0 0 0
|
| 74 |
+
8 29 1 0 0 0
|
| 75 |
+
8 30 1 0 0 0
|
| 76 |
+
9 31 1 0 0 0
|
| 77 |
+
10 32 1 0 0 0
|
| 78 |
+
10 33 1 0 0 0
|
| 79 |
+
12 34 1 0 0 0
|
| 80 |
+
14 35 1 0 0 0
|
| 81 |
+
15 36 1 0 0 0
|
| 82 |
+
17 37 1 0 0 0
|
| 83 |
+
18 38 1 0 0 0
|
| 84 |
+
19 39 1 0 0 0
|
| 85 |
+
M END
|
| 86 |
+
$$$$
|
2b1v/2b1v_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b1v/2b1v_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bq6/2bq6_ligand.mol2
ADDED
|
@@ -0,0 +1,150 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2bq6_ligand
|
| 7 |
+
65 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 1.4830 7.4450 25.1880 C.ar 1 IIB -0.0718
|
| 14 |
+
2 C2 2.6010 7.7340 24.3340 C.ar 1 IIB -0.0202
|
| 15 |
+
3 C3 3.2800 6.6720 23.6180 C.ar 1 IIB 0.0862
|
| 16 |
+
4 C4 2.7860 5.3150 23.8010 C.ar 1 IIB 0.0084
|
| 17 |
+
5 C5 1.6640 5.0540 24.6630 C.ar 1 IIB -0.0752
|
| 18 |
+
6 C6 1.0130 6.1090 25.3550 C.ar 1 IIB -0.0831
|
| 19 |
+
7 N7 4.3900 6.5600 22.7050 N.pl3 1 IIB -0.2256
|
| 20 |
+
8 C8 4.6050 5.2090 22.3300 C.2 1 IIB 0.1852
|
| 21 |
+
9 C9 3.6100 4.4520 23.0040 C.2 1 IIB 0.1178
|
| 22 |
+
10 C10 5.6200 4.7020 21.4550 C.2 1 IIB 0.2485
|
| 23 |
+
11 N11 5.2800 3.7710 20.5390 N.am 1 IIB -0.2778
|
| 24 |
+
12 C12 6.2710 3.0090 19.7730 C.3 1 IIB 0.0514
|
| 25 |
+
13 C13 6.0240 1.5000 19.8730 C.3 1 IIB 0.0107
|
| 26 |
+
14 C14 7.1010 0.7460 19.0440 C.3 1 IIB -0.0295
|
| 27 |
+
15 N15 7.1840 1.2640 17.6260 N.4 1 IIB 0.2371
|
| 28 |
+
16 C16 7.4400 2.7220 17.5370 C.3 1 IIB -0.0295
|
| 29 |
+
17 C17 6.3280 3.4770 18.2980 C.3 1 IIB 0.0107
|
| 30 |
+
18 C27 8.1520 0.5710 16.6930 C.3 1 IIB -0.0266
|
| 31 |
+
19 C28 7.3500 0.0620 15.4970 C.3 1 IIB -0.0218
|
| 32 |
+
20 C32 8.9310 -0.6000 17.3480 C.3 1 IIB -0.0218
|
| 33 |
+
21 C37 5.2150 7.7200 22.2140 C.3 1 IIB 0.0957
|
| 34 |
+
22 C38 6.5760 7.8990 22.8390 C.2 1 IIB 0.0559
|
| 35 |
+
23 N41 7.4240 8.8780 22.4140 N.2 1 IIB -0.1566
|
| 36 |
+
24 O42 8.5000 8.7620 23.1290 O.3 1 IIB -0.1786
|
| 37 |
+
25 C43 8.3700 7.7440 24.0000 C.2 1 IIB 0.1597
|
| 38 |
+
26 C44 7.1390 7.1320 23.8700 C.2 1 IIB -0.0206
|
| 39 |
+
27 C45 9.4120 7.3040 24.9570 C.2 1 IIB 0.0719
|
| 40 |
+
28 S46 11.0360 7.5270 24.6110 S.3 1 IIB -0.0237
|
| 41 |
+
29 C47 11.4480 6.7720 26.0600 C.2 1 IIB 0.0959
|
| 42 |
+
30 C48 10.3520 6.3440 26.8410 C.2 1 IIB -0.0591
|
| 43 |
+
31 C49 9.1310 6.6580 26.1870 C.2 1 IIB -0.0635
|
| 44 |
+
32 CL50 13.0880 6.5540 26.4870 Cl 1 IIB -0.0551
|
| 45 |
+
33 O56 6.7840 5.0730 21.5730 O.2 1 IIB -0.3725
|
| 46 |
+
34 C7 3.3940 3.0140 22.9480 C.1 1 IIB 0.0677
|
| 47 |
+
35 N1 3.1850 1.8890 22.8850 N.1 1 IIB -0.3591
|
| 48 |
+
36 C11 2.9490 9.1740 24.2890 C.3 1 IIB -0.0323
|
| 49 |
+
37 H1 0.9891 8.2544 25.7134 H 1 IIB 0.0480
|
| 50 |
+
38 H2 1.3104 4.0367 24.7859 H 1 IIB 0.0490
|
| 51 |
+
39 H3 0.1688 5.9015 26.0025 H 1 IIB 0.0512
|
| 52 |
+
40 H4 4.3096 3.5931 20.3756 H 1 IIB 0.1851
|
| 53 |
+
41 H5 7.2559 3.2102 20.2197 H 1 IIB 0.0559
|
| 54 |
+
42 H6 5.0249 1.2644 19.4777 H 1 IIB 0.0339
|
| 55 |
+
43 H7 6.0851 1.1868 20.9257 H 1 IIB 0.0339
|
| 56 |
+
44 H8 6.8455 -0.3236 19.0177 H 1 IIB 0.0815
|
| 57 |
+
45 H9 8.0797 0.8774 19.5287 H 1 IIB 0.0815
|
| 58 |
+
46 H10 6.2661 1.1073 17.2400 H 1 IIB 0.2036
|
| 59 |
+
47 H11 7.4403 3.0323 16.4817 H 1 IIB 0.0815
|
| 60 |
+
48 H12 8.4167 2.9528 17.9874 H 1 IIB 0.0815
|
| 61 |
+
49 H13 6.5368 4.5566 18.2679 H 1 IIB 0.0339
|
| 62 |
+
50 H14 5.3594 3.2773 17.8165 H 1 IIB 0.0339
|
| 63 |
+
51 H15 8.8873 1.3115 16.3451 H 1 IIB 0.0846
|
| 64 |
+
52 H16 8.0242 -0.4497 14.7944 H 1 IIB 0.0284
|
| 65 |
+
53 H17 6.8683 0.9112 14.9903 H 1 IIB 0.0284
|
| 66 |
+
54 H18 6.5799 -0.6422 15.8448 H 1 IIB 0.0284
|
| 67 |
+
55 H19 9.6098 -1.0484 16.6076 H 1 IIB 0.0284
|
| 68 |
+
56 H20 8.2199 -1.3611 17.7016 H 1 IIB 0.0284
|
| 69 |
+
57 H21 9.5157 -0.2208 18.1991 H 1 IIB 0.0284
|
| 70 |
+
58 H22 4.6402 8.6393 22.3993 H 1 IIB 0.0762
|
| 71 |
+
59 H23 5.3604 7.5904 21.1314 H 1 IIB 0.0762
|
| 72 |
+
60 H24 6.7210 6.2878 24.4164 H 1 IIB 0.0373
|
| 73 |
+
61 H25 10.4316 5.8451 27.8057 H 1 IIB 0.0439
|
| 74 |
+
62 H26 8.1358 6.4373 26.5701 H 1 IIB 0.0451
|
| 75 |
+
63 H27 2.2587 9.7383 24.9333 H 1 IIB 0.0377
|
| 76 |
+
64 H28 2.8663 9.5391 23.2547 H 1 IIB 0.0377
|
| 77 |
+
65 H29 3.9802 9.3134 24.6457 H 1 IIB 0.0377
|
| 78 |
+
@<TRIPOS>BOND
|
| 79 |
+
1 1 2 ar
|
| 80 |
+
2 1 6 ar
|
| 81 |
+
3 2 3 ar
|
| 82 |
+
4 2 36 1
|
| 83 |
+
5 3 4 ar
|
| 84 |
+
6 3 7 1
|
| 85 |
+
7 4 5 ar
|
| 86 |
+
8 4 9 1
|
| 87 |
+
9 5 6 ar
|
| 88 |
+
10 7 8 1
|
| 89 |
+
11 7 21 1
|
| 90 |
+
12 8 9 2
|
| 91 |
+
13 8 10 1
|
| 92 |
+
14 9 34 1
|
| 93 |
+
15 10 11 am
|
| 94 |
+
16 10 33 2
|
| 95 |
+
17 11 12 1
|
| 96 |
+
18 12 13 1
|
| 97 |
+
19 12 17 1
|
| 98 |
+
20 13 14 1
|
| 99 |
+
21 14 15 1
|
| 100 |
+
22 15 16 1
|
| 101 |
+
23 15 18 1
|
| 102 |
+
24 16 17 1
|
| 103 |
+
25 18 19 1
|
| 104 |
+
26 18 20 1
|
| 105 |
+
27 21 22 1
|
| 106 |
+
28 22 23 2
|
| 107 |
+
29 22 26 1
|
| 108 |
+
30 23 24 1
|
| 109 |
+
31 24 25 1
|
| 110 |
+
32 25 26 2
|
| 111 |
+
33 25 27 1
|
| 112 |
+
34 27 28 1
|
| 113 |
+
35 27 31 2
|
| 114 |
+
36 28 29 1
|
| 115 |
+
37 29 30 2
|
| 116 |
+
38 29 32 1
|
| 117 |
+
39 30 31 1
|
| 118 |
+
40 34 35 3
|
| 119 |
+
41 1 37 1
|
| 120 |
+
42 5 38 1
|
| 121 |
+
43 6 39 1
|
| 122 |
+
44 11 40 1
|
| 123 |
+
45 12 41 1
|
| 124 |
+
46 13 42 1
|
| 125 |
+
47 13 43 1
|
| 126 |
+
48 14 44 1
|
| 127 |
+
49 14 45 1
|
| 128 |
+
50 15 46 1
|
| 129 |
+
51 16 47 1
|
| 130 |
+
52 16 48 1
|
| 131 |
+
53 17 49 1
|
| 132 |
+
54 17 50 1
|
| 133 |
+
55 18 51 1
|
| 134 |
+
56 19 52 1
|
| 135 |
+
57 19 53 1
|
| 136 |
+
58 19 54 1
|
| 137 |
+
59 20 55 1
|
| 138 |
+
60 20 56 1
|
| 139 |
+
61 20 57 1
|
| 140 |
+
62 21 58 1
|
| 141 |
+
63 21 59 1
|
| 142 |
+
64 26 60 1
|
| 143 |
+
65 30 61 1
|
| 144 |
+
66 31 62 1
|
| 145 |
+
67 36 63 1
|
| 146 |
+
68 36 64 1
|
| 147 |
+
69 36 65 1
|
| 148 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 149 |
+
1 IIB 1
|
| 150 |
+
|
2bq6/2bq6_ligand.sdf
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2bq6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
65 69 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.4830 7.4450 25.1880 C 0 0 0 0 0
|
| 6 |
+
2.6010 7.7340 24.3340 C 0 0 0 0 0
|
| 7 |
+
3.2800 6.6720 23.6180 C 0 0 0 0 0
|
| 8 |
+
2.7860 5.3150 23.8010 C 0 0 0 0 0
|
| 9 |
+
1.6640 5.0540 24.6630 C 0 0 0 0 0
|
| 10 |
+
1.0130 6.1090 25.3550 C 0 0 0 0 0
|
| 11 |
+
4.3900 6.5600 22.7050 N 0 0 0 0 0
|
| 12 |
+
4.6050 5.2090 22.3300 C 0 0 0 0 0
|
| 13 |
+
3.6100 4.4520 23.0040 C 0 0 0 0 0
|
| 14 |
+
5.6200 4.7020 21.4550 C 0 0 0 0 0
|
| 15 |
+
5.2800 3.7710 20.5390 N 0 0 0 0 0
|
| 16 |
+
6.2710 3.0090 19.7730 C 0 0 0 0 0
|
| 17 |
+
6.0240 1.5000 19.8730 C 0 0 0 0 0
|
| 18 |
+
7.1010 0.7460 19.0440 C 0 0 0 0 0
|
| 19 |
+
7.1840 1.2640 17.6260 N 0 3 0 0 0
|
| 20 |
+
7.4400 2.7220 17.5370 C 0 0 0 0 0
|
| 21 |
+
6.3280 3.4770 18.2980 C 0 0 0 0 0
|
| 22 |
+
8.1520 0.5710 16.6930 C 0 0 0 0 0
|
| 23 |
+
7.3500 0.0620 15.4970 C 0 0 0 0 0
|
| 24 |
+
8.9310 -0.6000 17.3480 C 0 0 0 0 0
|
| 25 |
+
5.2150 7.7200 22.2140 C 0 0 0 0 0
|
| 26 |
+
6.5760 7.8990 22.8390 C 0 0 0 0 0
|
| 27 |
+
7.4240 8.8780 22.4140 N 0 0 0 0 0
|
| 28 |
+
8.5000 8.7620 23.1290 O 0 0 0 0 0
|
| 29 |
+
8.3700 7.7440 24.0000 C 0 0 0 0 0
|
| 30 |
+
7.1390 7.1320 23.8700 C 0 0 0 0 0
|
| 31 |
+
9.4120 7.3040 24.9570 C 0 0 0 0 0
|
| 32 |
+
11.0360 7.5270 24.6110 S 0 0 0 0 0
|
| 33 |
+
11.4480 6.7720 26.0600 C 0 0 0 0 0
|
| 34 |
+
10.3520 6.3440 26.8410 C 0 0 0 0 0
|
| 35 |
+
9.1310 6.6580 26.1870 C 0 0 0 0 0
|
| 36 |
+
13.0880 6.5540 26.4870 Cl 0 0 0 0 0
|
| 37 |
+
6.7840 5.0730 21.5730 O 0 0 0 0 0
|
| 38 |
+
3.3940 3.0140 22.9480 C 0 0 0 0 0
|
| 39 |
+
3.1850 1.8890 22.8850 N 0 0 0 0 0
|
| 40 |
+
2.9490 9.1740 24.2890 C 0 0 0 0 0
|
| 41 |
+
0.9864 8.2589 25.7163 H 0 0 0 0 0
|
| 42 |
+
1.3085 4.0311 24.7866 H 0 0 0 0 0
|
| 43 |
+
0.1641 5.9003 26.0061 H 0 0 0 0 0
|
| 44 |
+
4.2902 3.5896 20.3723 H 0 0 0 0 0
|
| 45 |
+
7.2463 3.2074 20.2175 H 0 0 0 0 0
|
| 46 |
+
5.0336 1.2661 19.4824 H 0 0 0 0 0
|
| 47 |
+
6.0834 1.1893 20.9161 H 0 0 0 0 0
|
| 48 |
+
6.8285 -0.3087 19.0076 H 0 0 0 0 0
|
| 49 |
+
8.0690 0.8985 19.5213 H 0 0 0 0 0
|
| 50 |
+
6.2437 1.0377 17.3021 H 0 0 0 0 0
|
| 51 |
+
7.4439 3.0307 16.4916 H 0 0 0 0 0
|
| 52 |
+
8.4090 2.9521 17.9799 H 0 0 0 0 0
|
| 53 |
+
6.5423 4.5454 18.2723 H 0 0 0 0 0
|
| 54 |
+
5.3691 3.2708 17.8225 H 0 0 0 0 0
|
| 55 |
+
8.9130 1.2940 16.3992 H 0 0 0 0 0
|
| 56 |
+
6.5873 -0.6356 15.8430 H 0 0 0 0 0
|
| 57 |
+
6.8732 0.9044 14.9958 H 0 0 0 0 0
|
| 58 |
+
8.0191 -0.4448 14.8016 H 0 0 0 0 0
|
| 59 |
+
9.5099 -0.2230 18.1911 H 0 0 0 0 0
|
| 60 |
+
8.2253 -1.3534 17.6980 H 0 0 0 0 0
|
| 61 |
+
9.6032 -1.0434 16.6134 H 0 0 0 0 0
|
| 62 |
+
4.6496 8.6173 22.4657 H 0 0 0 0 0
|
| 63 |
+
5.3940 7.5331 21.1552 H 0 0 0 0 0
|
| 64 |
+
6.7206 6.2871 24.4169 H 0 0 0 0 0
|
| 65 |
+
10.4317 5.8446 27.8066 H 0 0 0 0 0
|
| 66 |
+
8.1349 6.4371 26.5705 H 0 0 0 0 0
|
| 67 |
+
2.0959 9.7412 23.9166 H 0 0 0 0 0
|
| 68 |
+
3.2046 9.5162 25.2918 H 0 0 0 0 0
|
| 69 |
+
3.8015 9.3199 23.6256 H 0 0 0 0 0
|
| 70 |
+
1 2 4 0 0 0
|
| 71 |
+
1 6 4 0 0 0
|
| 72 |
+
2 3 4 0 0 0
|
| 73 |
+
2 36 1 0 0 0
|
| 74 |
+
3 4 4 0 0 0
|
| 75 |
+
3 7 4 0 0 0
|
| 76 |
+
4 5 4 0 0 0
|
| 77 |
+
4 9 4 0 0 0
|
| 78 |
+
5 6 4 0 0 0
|
| 79 |
+
7 8 4 0 0 0
|
| 80 |
+
7 21 1 0 0 0
|
| 81 |
+
8 9 4 0 0 0
|
| 82 |
+
8 10 1 0 0 0
|
| 83 |
+
9 34 1 0 0 0
|
| 84 |
+
10 11 1 0 0 0
|
| 85 |
+
10 33 2 0 0 0
|
| 86 |
+
11 12 1 0 0 0
|
| 87 |
+
12 13 1 0 0 0
|
| 88 |
+
12 17 1 0 0 0
|
| 89 |
+
13 14 1 0 0 0
|
| 90 |
+
14 15 1 0 0 0
|
| 91 |
+
15 16 1 0 0 0
|
| 92 |
+
15 18 1 0 0 0
|
| 93 |
+
16 17 1 0 0 0
|
| 94 |
+
18 19 1 0 0 0
|
| 95 |
+
18 20 1 0 0 0
|
| 96 |
+
21 22 1 0 0 0
|
| 97 |
+
22 23 4 0 0 0
|
| 98 |
+
22 26 4 0 0 0
|
| 99 |
+
23 24 4 0 0 0
|
| 100 |
+
24 25 4 0 0 0
|
| 101 |
+
25 26 4 0 0 0
|
| 102 |
+
25 27 1 0 0 0
|
| 103 |
+
27 28 4 0 0 0
|
| 104 |
+
27 31 4 0 0 0
|
| 105 |
+
28 29 4 0 0 0
|
| 106 |
+
29 30 4 0 0 0
|
| 107 |
+
29 32 1 0 0 0
|
| 108 |
+
30 31 4 0 0 0
|
| 109 |
+
34 35 3 0 0 0
|
| 110 |
+
1 37 1 0 0 0
|
| 111 |
+
5 38 1 0 0 0
|
| 112 |
+
6 39 1 0 0 0
|
| 113 |
+
11 40 1 0 0 0
|
| 114 |
+
12 41 1 0 0 0
|
| 115 |
+
13 42 1 0 0 0
|
| 116 |
+
13 43 1 0 0 0
|
| 117 |
+
14 44 1 0 0 0
|
| 118 |
+
14 45 1 0 0 0
|
| 119 |
+
15 46 1 0 0 0
|
| 120 |
+
16 47 1 0 0 0
|
| 121 |
+
16 48 1 0 0 0
|
| 122 |
+
17 49 1 0 0 0
|
| 123 |
+
17 50 1 0 0 0
|
| 124 |
+
18 51 1 0 0 0
|
| 125 |
+
19 52 1 0 0 0
|
| 126 |
+
19 53 1 0 0 0
|
| 127 |
+
19 54 1 0 0 0
|
| 128 |
+
20 55 1 0 0 0
|
| 129 |
+
20 56 1 0 0 0
|
| 130 |
+
20 57 1 0 0 0
|
| 131 |
+
21 58 1 0 0 0
|
| 132 |
+
21 59 1 0 0 0
|
| 133 |
+
26 60 1 0 0 0
|
| 134 |
+
30 61 1 0 0 0
|
| 135 |
+
31 62 1 0 0 0
|
| 136 |
+
36 63 1 0 0 0
|
| 137 |
+
36 64 1 0 0 0
|
| 138 |
+
36 65 1 0 0 0
|
| 139 |
+
M END
|
| 140 |
+
$$$$
|
2bq6/2bq6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2bq6/2bq6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cmo/2cmo_ligand.mol2
ADDED
|
@@ -0,0 +1,147 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
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|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
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|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2cmo_ligand
|
| 7 |
+
64 67 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 3.8380 30.6400 25.6870 C.3 1 M1L 0.0171
|
| 14 |
+
2 C2 5.6850 28.9420 22.6550 C.ar 1 M1L -0.0700
|
| 15 |
+
3 C3 6.1790 30.0820 21.9990 C.ar 1 M1L 0.0155
|
| 16 |
+
4 C4 5.9460 31.3830 22.5080 C.ar 1 M1L 0.0776
|
| 17 |
+
5 C5 5.1940 31.6010 23.6910 C.ar 1 M1L 0.0272
|
| 18 |
+
6 C6 4.6660 30.4370 24.3900 C.ar 1 M1L -0.0336
|
| 19 |
+
7 C7 4.9180 29.0890 23.8560 C.ar 1 M1L -0.0349
|
| 20 |
+
8 C8 3.5040 32.1040 26.0480 C.3 1 M1L -0.0225
|
| 21 |
+
9 N1 4.6560 33.0140 25.6950 N.4 1 M1L 0.2434
|
| 22 |
+
10 C10 4.9440 32.9920 24.2180 C.3 1 M1L -0.0041
|
| 23 |
+
11 N2 6.5350 32.3450 21.6870 N.am 1 M1L -0.2364
|
| 24 |
+
12 C11 7.1810 31.7660 20.6180 C.2 1 M1L 0.2427
|
| 25 |
+
13 O1 7.7900 32.3090 19.7210 O.2 1 M1L -0.3732
|
| 26 |
+
14 C12 6.9820 30.2470 20.7710 C.2 1 M1L 0.1525
|
| 27 |
+
15 N3 7.4860 29.4200 19.8840 N.2 1 M1L -0.1210
|
| 28 |
+
16 C13 4.4010 34.4110 26.1520 C.3 1 M1L -0.0419
|
| 29 |
+
17 C14 4.5370 26.1010 26.2450 C.ar 1 M1L -0.0380
|
| 30 |
+
18 C15 5.0480 27.2880 25.6510 C.ar 1 M1L -0.0576
|
| 31 |
+
19 C16 4.4120 27.8530 24.4930 C.ar 1 M1L -0.0320
|
| 32 |
+
20 C17 3.2580 27.1970 23.9500 C.ar 1 M1L -0.0576
|
| 33 |
+
21 C18 2.7480 26.0140 24.5390 C.ar 1 M1L -0.0380
|
| 34 |
+
22 C19 3.3860 25.4690 25.6840 C.ar 1 M1L 0.1053
|
| 35 |
+
23 S1 2.7370 23.9890 26.4220 S.o2 1 M1L 0.0688
|
| 36 |
+
24 N4 3.4860 22.7780 25.5210 N.am 1 M1L -0.2405
|
| 37 |
+
25 O2 1.3050 23.9500 26.1630 O.2 1 M1L -0.1505
|
| 38 |
+
26 O3 3.2040 23.9260 27.7970 O.2 1 M1L -0.1505
|
| 39 |
+
27 C20 2.7760 22.0550 24.4610 C.3 1 M1L 0.0178
|
| 40 |
+
28 C21 4.8800 22.3840 25.7470 C.3 1 M1L 0.0178
|
| 41 |
+
29 O4 7.2140 28.0640 20.1490 O.3 1 M1L -0.2050
|
| 42 |
+
30 C22 7.8000 27.2240 19.1280 C.3 1 M1L 0.1635
|
| 43 |
+
31 C23 7.9200 25.7860 19.6740 C.3 1 M1L 0.0171
|
| 44 |
+
32 C24 8.7750 25.6810 20.9400 C.3 1 M1L 0.0487
|
| 45 |
+
33 O5 10.0190 26.3620 20.7750 O.3 1 M1L -0.3948
|
| 46 |
+
34 C25 6.9130 27.2150 17.8580 C.2 1 M1L 0.0730
|
| 47 |
+
35 O6 7.5040 27.3820 16.7500 O.co2 1 M1L -0.5659
|
| 48 |
+
36 O7 5.6620 27.0490 17.9910 O.co2 1 M1L -0.5659
|
| 49 |
+
37 H1 4.4080 30.2079 26.5226 H 1 M1L 0.0467
|
| 50 |
+
38 H2 2.8890 30.0961 25.5704 H 1 M1L 0.0467
|
| 51 |
+
39 H3 5.8835 27.9547 22.2538 H 1 M1L 0.0515
|
| 52 |
+
40 H4 3.3057 32.1740 27.1277 H 1 M1L 0.0837
|
| 53 |
+
41 H5 2.6101 32.4192 25.4898 H 1 M1L 0.0837
|
| 54 |
+
42 H6 5.4742 32.6741 26.1756 H 1 M1L 0.2043
|
| 55 |
+
43 H7 4.0817 33.4197 23.6856 H 1 M1L 0.0932
|
| 56 |
+
44 H8 5.8357 33.6064 24.0248 H 1 M1L 0.0932
|
| 57 |
+
45 H9 6.4932 33.3301 21.8538 H 1 M1L 0.2243
|
| 58 |
+
46 H10 4.1923 34.4111 27.2320 H 1 M1L 0.0778
|
| 59 |
+
47 H11 3.5355 34.8215 25.6113 H 1 M1L 0.0778
|
| 60 |
+
48 H12 5.2872 35.0305 25.9498 H 1 M1L 0.0778
|
| 61 |
+
49 H13 5.0189 25.6783 27.1192 H 1 M1L 0.0629
|
| 62 |
+
50 H14 5.9223 27.7692 26.0743 H 1 M1L 0.0595
|
| 63 |
+
51 H15 2.7690 27.6125 23.0763 H 1 M1L 0.0595
|
| 64 |
+
52 H16 1.8756 25.5277 24.1178 H 1 M1L 0.0629
|
| 65 |
+
53 H17 3.4506 21.3140 24.0073 H 1 M1L 0.0442
|
| 66 |
+
54 H18 2.4426 22.7668 23.6915 H 1 M1L 0.0442
|
| 67 |
+
55 H19 1.9023 21.5417 24.8890 H 1 M1L 0.0442
|
| 68 |
+
56 H20 5.1518 21.5801 25.0471 H 1 M1L 0.0442
|
| 69 |
+
57 H21 4.9968 22.0256 26.7804 H 1 M1L 0.0442
|
| 70 |
+
58 H22 5.5372 23.2507 25.5830 H 1 M1L 0.0442
|
| 71 |
+
59 H23 8.7990 27.6059 18.8707 H 1 M1L 0.0869
|
| 72 |
+
60 H24 8.3728 25.1548 18.8952 H 1 M1L 0.0337
|
| 73 |
+
61 H25 6.9101 25.4160 19.9047 H 1 M1L 0.0337
|
| 74 |
+
62 H26 8.9714 24.6202 21.1546 H 1 M1L 0.0559
|
| 75 |
+
63 H27 8.2279 26.1303 21.7819 H 1 M1L 0.0559
|
| 76 |
+
64 H28 10.5303 26.2827 21.5718 H 1 M1L 0.2094
|
| 77 |
+
@<TRIPOS>BOND
|
| 78 |
+
1 6 1 1
|
| 79 |
+
2 1 8 1
|
| 80 |
+
3 2 3 ar
|
| 81 |
+
4 7 2 ar
|
| 82 |
+
5 3 4 ar
|
| 83 |
+
6 3 14 1
|
| 84 |
+
7 5 4 ar
|
| 85 |
+
8 4 11 1
|
| 86 |
+
9 6 5 ar
|
| 87 |
+
10 5 10 1
|
| 88 |
+
11 7 6 ar
|
| 89 |
+
12 19 7 1
|
| 90 |
+
13 8 9 1
|
| 91 |
+
14 10 9 1
|
| 92 |
+
15 9 16 1
|
| 93 |
+
16 11 12 am
|
| 94 |
+
17 12 13 2
|
| 95 |
+
18 14 12 1
|
| 96 |
+
19 14 15 2
|
| 97 |
+
20 15 29 1
|
| 98 |
+
21 18 17 ar
|
| 99 |
+
22 17 22 ar
|
| 100 |
+
23 18 19 ar
|
| 101 |
+
24 19 20 ar
|
| 102 |
+
25 20 21 ar
|
| 103 |
+
26 21 22 ar
|
| 104 |
+
27 22 23 1
|
| 105 |
+
28 23 24 am
|
| 106 |
+
29 23 25 2
|
| 107 |
+
30 23 26 2
|
| 108 |
+
31 24 27 1
|
| 109 |
+
32 24 28 1
|
| 110 |
+
33 29 30 1
|
| 111 |
+
34 30 31 1
|
| 112 |
+
35 30 34 1
|
| 113 |
+
36 31 32 1
|
| 114 |
+
37 32 33 1
|
| 115 |
+
38 34 35 ar
|
| 116 |
+
39 34 36 ar
|
| 117 |
+
40 1 37 1
|
| 118 |
+
41 1 38 1
|
| 119 |
+
42 2 39 1
|
| 120 |
+
43 8 40 1
|
| 121 |
+
44 8 41 1
|
| 122 |
+
45 9 42 1
|
| 123 |
+
46 10 43 1
|
| 124 |
+
47 10 44 1
|
| 125 |
+
48 11 45 1
|
| 126 |
+
49 16 46 1
|
| 127 |
+
50 16 47 1
|
| 128 |
+
51 16 48 1
|
| 129 |
+
52 17 49 1
|
| 130 |
+
53 18 50 1
|
| 131 |
+
54 20 51 1
|
| 132 |
+
55 21 52 1
|
| 133 |
+
56 27 53 1
|
| 134 |
+
57 27 54 1
|
| 135 |
+
58 27 55 1
|
| 136 |
+
59 28 56 1
|
| 137 |
+
60 28 57 1
|
| 138 |
+
61 28 58 1
|
| 139 |
+
62 30 59 1
|
| 140 |
+
63 31 60 1
|
| 141 |
+
64 31 61 1
|
| 142 |
+
65 32 62 1
|
| 143 |
+
66 32 63 1
|
| 144 |
+
67 33 64 1
|
| 145 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 146 |
+
1 M1L 1
|
| 147 |
+
|
2cmo/2cmo_ligand.sdf
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2cmo_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
65 68 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
3.8380 30.6400 25.6870 C 0 0 0 0 0
|
| 6 |
+
5.6850 28.9420 22.6550 C 0 0 0 0 0
|
| 7 |
+
6.1790 30.0820 21.9990 C 0 0 0 0 0
|
| 8 |
+
5.9460 31.3830 22.5080 C 0 0 0 0 0
|
| 9 |
+
5.1940 31.6010 23.6910 C 0 0 0 0 0
|
| 10 |
+
4.6660 30.4370 24.3900 C 0 0 0 0 0
|
| 11 |
+
4.9180 29.0890 23.8560 C 0 0 0 0 0
|
| 12 |
+
3.5040 32.1040 26.0480 C 0 0 0 0 0
|
| 13 |
+
4.6560 33.0140 25.6950 N 0 3 0 0 0
|
| 14 |
+
4.9440 32.9920 24.2180 C 0 0 0 0 0
|
| 15 |
+
6.5350 32.3450 21.6870 N 0 0 0 0 0
|
| 16 |
+
7.1810 31.7660 20.6180 C 0 0 0 0 0
|
| 17 |
+
7.7900 32.3090 19.7210 O 0 0 0 0 0
|
| 18 |
+
6.9820 30.2470 20.7710 C 0 0 0 0 0
|
| 19 |
+
7.4860 29.4200 19.8840 N 0 0 0 0 0
|
| 20 |
+
4.4010 34.4110 26.1520 C 0 0 0 0 0
|
| 21 |
+
4.5370 26.1010 26.2450 C 0 0 0 0 0
|
| 22 |
+
5.0480 27.2880 25.6510 C 0 0 0 0 0
|
| 23 |
+
4.4120 27.8530 24.4930 C 0 0 0 0 0
|
| 24 |
+
3.2580 27.1970 23.9500 C 0 0 0 0 0
|
| 25 |
+
2.7480 26.0140 24.5390 C 0 0 0 0 0
|
| 26 |
+
3.3860 25.4690 25.6840 C 0 0 0 0 0
|
| 27 |
+
2.7370 23.9890 26.4220 S 0 0 0 0 0
|
| 28 |
+
3.4860 22.7780 25.5210 N 0 0 0 0 0
|
| 29 |
+
1.3050 23.9500 26.1630 O 0 0 0 0 0
|
| 30 |
+
3.2040 23.9260 27.7970 O 0 0 0 0 0
|
| 31 |
+
2.7760 22.0550 24.4610 C 0 0 0 0 0
|
| 32 |
+
4.8800 22.3840 25.7470 C 0 0 0 0 0
|
| 33 |
+
7.2140 28.0640 20.1490 O 0 0 0 0 0
|
| 34 |
+
7.8000 27.2240 19.1280 C 0 0 0 0 0
|
| 35 |
+
7.9200 25.7860 19.6740 C 0 0 0 0 0
|
| 36 |
+
8.7750 25.6810 20.9400 C 0 0 0 0 0
|
| 37 |
+
10.0190 26.3620 20.7750 O 0 0 0 0 0
|
| 38 |
+
6.9130 27.2150 17.8580 C 0 0 0 0 0
|
| 39 |
+
7.5040 27.3820 16.7500 O 0 0 0 0 0
|
| 40 |
+
5.6620 27.0490 17.9910 O 0 0 0 0 0
|
| 41 |
+
4.4458 30.2521 26.5044 H 0 0 0 0 0
|
| 42 |
+
2.8844 30.1372 25.5256 H 0 0 0 0 0
|
| 43 |
+
5.8846 27.9493 22.2516 H 0 0 0 0 0
|
| 44 |
+
3.3173 32.1698 27.1199 H 0 0 0 0 0
|
| 45 |
+
2.6233 32.4145 25.4857 H 0 0 0 0 0
|
| 46 |
+
5.4785 32.6605 26.1838 H 0 0 0 0 0
|
| 47 |
+
4.0712 33.3922 23.7021 H 0 0 0 0 0
|
| 48 |
+
5.8447 33.5810 24.0450 H 0 0 0 0 0
|
| 49 |
+
6.4924 33.3498 21.8572 H 0 0 0 0 0
|
| 50 |
+
3.4986 34.7899 25.6721 H 0 0 0 0 0
|
| 51 |
+
4.2697 34.4197 27.2340 H 0 0 0 0 0
|
| 52 |
+
5.2490 35.0406 25.8826 H 0 0 0 0 0
|
| 53 |
+
5.0215 25.6759 27.1240 H 0 0 0 0 0
|
| 54 |
+
5.9271 27.7718 26.0766 H 0 0 0 0 0
|
| 55 |
+
2.7663 27.6147 23.0715 H 0 0 0 0 0
|
| 56 |
+
1.8707 25.5250 24.1155 H 0 0 0 0 0
|
| 57 |
+
1.9105 21.5469 24.8864 H 0 0 0 0 0
|
| 58 |
+
2.4461 22.7614 23.6993 H 0 0 0 0 0
|
| 59 |
+
3.4455 21.3211 24.0123 H 0 0 0 0 0
|
| 60 |
+
5.5301 23.2436 25.5842 H 0 0 0 0 0
|
| 61 |
+
4.9944 22.0291 26.7712 H 0 0 0 0 0
|
| 62 |
+
5.1482 21.5874 25.0530 H 0 0 0 0 0
|
| 63 |
+
8.7834 27.6141 18.8657 H 0 0 0 0 0
|
| 64 |
+
8.4006 25.1828 18.9038 H 0 0 0 0 0
|
| 65 |
+
6.9155 25.4480 19.9288 H 0 0 0 0 0
|
| 66 |
+
8.9762 24.6285 21.1399 H 0 0 0 0 0
|
| 67 |
+
8.2327 26.1388 21.7673 H 0 0 0 0 0
|
| 68 |
+
10.5356 26.2819 21.5801 H 0 0 0 0 0
|
| 69 |
+
5.4514 26.9441 18.9217 H 0 0 0 0 0
|
| 70 |
+
6 1 1 0 0 0
|
| 71 |
+
1 8 1 0 0 0
|
| 72 |
+
2 3 4 0 0 0
|
| 73 |
+
7 2 4 0 0 0
|
| 74 |
+
3 4 4 0 0 0
|
| 75 |
+
3 14 1 0 0 0
|
| 76 |
+
5 4 4 0 0 0
|
| 77 |
+
4 11 1 0 0 0
|
| 78 |
+
6 5 4 0 0 0
|
| 79 |
+
5 10 1 0 0 0
|
| 80 |
+
7 6 4 0 0 0
|
| 81 |
+
19 7 1 0 0 0
|
| 82 |
+
8 9 1 0 0 0
|
| 83 |
+
10 9 1 0 0 0
|
| 84 |
+
9 16 1 0 0 0
|
| 85 |
+
11 12 1 0 0 0
|
| 86 |
+
12 13 2 0 0 0
|
| 87 |
+
14 12 1 0 0 0
|
| 88 |
+
14 15 2 0 0 0
|
| 89 |
+
15 29 1 0 0 0
|
| 90 |
+
18 17 4 0 0 0
|
| 91 |
+
17 22 4 0 0 0
|
| 92 |
+
18 19 4 0 0 0
|
| 93 |
+
19 20 4 0 0 0
|
| 94 |
+
20 21 4 0 0 0
|
| 95 |
+
21 22 4 0 0 0
|
| 96 |
+
22 23 1 0 0 0
|
| 97 |
+
23 24 1 0 0 0
|
| 98 |
+
23 25 2 0 0 0
|
| 99 |
+
23 26 2 0 0 0
|
| 100 |
+
24 27 1 0 0 0
|
| 101 |
+
24 28 1 0 0 0
|
| 102 |
+
29 30 1 0 0 0
|
| 103 |
+
30 31 1 0 0 0
|
| 104 |
+
30 34 1 0 0 0
|
| 105 |
+
31 32 1 0 0 0
|
| 106 |
+
32 33 1 0 0 0
|
| 107 |
+
34 35 2 0 0 0
|
| 108 |
+
34 36 1 0 0 0
|
| 109 |
+
1 37 1 0 0 0
|
| 110 |
+
1 38 1 0 0 0
|
| 111 |
+
2 39 1 0 0 0
|
| 112 |
+
8 40 1 0 0 0
|
| 113 |
+
8 41 1 0 0 0
|
| 114 |
+
9 42 1 0 0 0
|
| 115 |
+
10 43 1 0 0 0
|
| 116 |
+
10 44 1 0 0 0
|
| 117 |
+
11 45 1 0 0 0
|
| 118 |
+
16 46 1 0 0 0
|
| 119 |
+
16 47 1 0 0 0
|
| 120 |
+
16 48 1 0 0 0
|
| 121 |
+
17 49 1 0 0 0
|
| 122 |
+
18 50 1 0 0 0
|
| 123 |
+
20 51 1 0 0 0
|
| 124 |
+
21 52 1 0 0 0
|
| 125 |
+
27 53 1 0 0 0
|
| 126 |
+
27 54 1 0 0 0
|
| 127 |
+
27 55 1 0 0 0
|
| 128 |
+
28 56 1 0 0 0
|
| 129 |
+
28 57 1 0 0 0
|
| 130 |
+
28 58 1 0 0 0
|
| 131 |
+
30 59 1 0 0 0
|
| 132 |
+
31 60 1 0 0 0
|
| 133 |
+
31 61 1 0 0 0
|
| 134 |
+
32 62 1 0 0 0
|
| 135 |
+
32 63 1 0 0 0
|
| 136 |
+
33 64 1 0 0 0
|
| 137 |
+
36 65 1 0 0 0
|
| 138 |
+
M END
|
| 139 |
+
$$$$
|
2cmo/2cmo_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2cmo/2cmo_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2e1w/2e1w_ligand.mol2
ADDED
|
@@ -0,0 +1,108 @@
|
|
|
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|
|
|
|
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|
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|
|
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|
|
|
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|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2e1w_ligand
|
| 7 |
+
45 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 51.5270 54.5190 20.9790 C.2 1 FR6 0.0642
|
| 14 |
+
2 N2 51.4640 55.5440 22.0340 N.pl3 1 FR6 -0.2365
|
| 15 |
+
3 C3 51.3380 54.9180 23.2050 C.2 1 FR6 0.1035
|
| 16 |
+
4 N4 51.4810 53.5840 23.0650 N.2 1 FR6 -0.3095
|
| 17 |
+
5 C5 51.5360 53.3320 21.6090 C.2 1 FR6 0.0902
|
| 18 |
+
6 C8 51.5700 51.9650 21.0070 C.2 1 FR6 0.1892
|
| 19 |
+
7 O9 52.0650 51.6940 19.9230 O.2 1 FR6 -0.3981
|
| 20 |
+
8 N10 51.1200 50.9800 21.7510 N.am 1 FR6 -0.3040
|
| 21 |
+
9 C13 51.5520 56.9910 21.8560 C.3 1 FR6 0.0995
|
| 22 |
+
10 C14 53.0510 57.5330 21.8270 C.3 1 FR6 0.0840
|
| 23 |
+
11 O15 53.9690 57.2110 22.9310 O.3 1 FR6 -0.3889
|
| 24 |
+
12 C18 50.6710 57.4600 20.6780 C.3 1 FR6 -0.0083
|
| 25 |
+
13 C19 49.1300 57.3580 20.8840 C.3 1 FR6 -0.0139
|
| 26 |
+
14 C22 48.4170 57.8360 19.6260 C.ar 1 FR6 -0.0323
|
| 27 |
+
15 C25 48.0220 59.1820 19.5170 C.ar 1 FR6 -0.0607
|
| 28 |
+
16 C26 47.5180 59.7000 18.3220 C.ar 1 FR6 -0.0707
|
| 29 |
+
17 C27 47.5040 58.9030 17.1760 C.ar 1 FR6 -0.0631
|
| 30 |
+
18 C28 47.9030 57.5590 17.2590 C.ar 1 FR6 -0.0243
|
| 31 |
+
19 C29 48.3880 57.0270 18.4650 C.ar 1 FR6 -0.0122
|
| 32 |
+
20 C2 47.7620 56.7650 16.1080 C.ar 1 FR6 -0.0569
|
| 33 |
+
21 C4 48.6780 55.6420 18.5240 C.ar 1 FR6 -0.0548
|
| 34 |
+
22 C6 48.0980 55.4130 16.1710 C.ar 1 FR6 -0.0629
|
| 35 |
+
23 C7 48.5200 54.8420 17.3770 C.ar 1 FR6 -0.0625
|
| 36 |
+
24 C9 53.8140 57.3180 20.4920 C.3 1 FR6 -0.0359
|
| 37 |
+
25 H1 51.5597 54.6887 19.9038 H 1 FR6 0.0990
|
| 38 |
+
26 H2 51.1446 55.4193 24.1522 H 1 FR6 0.1238
|
| 39 |
+
27 H3 51.1203 50.0450 21.3963 H 1 FR6 0.1799
|
| 40 |
+
28 H4 50.7772 51.1653 22.6720 H 1 FR6 0.1799
|
| 41 |
+
29 H5 51.1025 57.4339 22.7570 H 1 FR6 0.0694
|
| 42 |
+
30 H6 52.9143 58.6218 21.9028 H 1 FR6 0.0623
|
| 43 |
+
31 H7 53.6159 57.5515 23.7445 H 1 FR6 0.2099
|
| 44 |
+
32 H8 50.9327 56.8504 19.8005 H 1 FR6 0.0321
|
| 45 |
+
33 H9 50.9131 58.5141 20.4776 H 1 FR6 0.0321
|
| 46 |
+
34 H10 48.8315 57.9866 21.7359 H 1 FR6 0.0440
|
| 47 |
+
35 H11 48.8555 56.3122 21.0861 H 1 FR6 0.0440
|
| 48 |
+
36 H12 48.1109 59.8317 20.3802 H 1 FR6 0.0530
|
| 49 |
+
37 H13 47.1398 60.7152 18.2846 H 1 FR6 0.0595
|
| 50 |
+
38 H14 47.1867 59.3194 16.2268 H 1 FR6 0.0542
|
| 51 |
+
39 H15 47.3969 57.1977 15.1836 H 1 FR6 0.0609
|
| 52 |
+
40 H16 49.0213 55.1986 19.4517 H 1 FR6 0.0628
|
| 53 |
+
41 H17 48.0318 54.8000 15.2794 H 1 FR6 0.0616
|
| 54 |
+
42 H18 48.7260 53.7790 17.4279 H 1 FR6 0.0601
|
| 55 |
+
43 H19 54.8315 57.7264 20.5813 H 1 FR6 0.0255
|
| 56 |
+
44 H20 53.2822 57.8333 19.6786 H 1 FR6 0.0255
|
| 57 |
+
45 H21 53.8690 56.2420 20.2703 H 1 FR6 0.0255
|
| 58 |
+
@<TRIPOS>BOND
|
| 59 |
+
1 2 1 1
|
| 60 |
+
2 1 5 2
|
| 61 |
+
3 2 3 1
|
| 62 |
+
4 2 9 1
|
| 63 |
+
5 3 4 2
|
| 64 |
+
6 4 5 1
|
| 65 |
+
7 5 6 1
|
| 66 |
+
8 6 7 2
|
| 67 |
+
9 6 8 am
|
| 68 |
+
10 9 10 1
|
| 69 |
+
11 9 12 1
|
| 70 |
+
12 10 11 1
|
| 71 |
+
13 10 24 1
|
| 72 |
+
14 12 13 1
|
| 73 |
+
15 13 14 1
|
| 74 |
+
16 14 15 ar
|
| 75 |
+
17 14 19 ar
|
| 76 |
+
18 15 16 ar
|
| 77 |
+
19 16 17 ar
|
| 78 |
+
20 17 18 ar
|
| 79 |
+
21 19 18 ar
|
| 80 |
+
22 18 20 ar
|
| 81 |
+
23 19 21 ar
|
| 82 |
+
24 20 22 ar
|
| 83 |
+
25 21 23 ar
|
| 84 |
+
26 22 23 ar
|
| 85 |
+
27 1 25 1
|
| 86 |
+
28 3 26 1
|
| 87 |
+
29 8 27 1
|
| 88 |
+
30 8 28 1
|
| 89 |
+
31 9 29 1
|
| 90 |
+
32 10 30 1
|
| 91 |
+
33 11 31 1
|
| 92 |
+
34 12 32 1
|
| 93 |
+
35 12 33 1
|
| 94 |
+
36 13 34 1
|
| 95 |
+
37 13 35 1
|
| 96 |
+
38 15 36 1
|
| 97 |
+
39 16 37 1
|
| 98 |
+
40 17 38 1
|
| 99 |
+
41 20 39 1
|
| 100 |
+
42 21 40 1
|
| 101 |
+
43 22 41 1
|
| 102 |
+
44 23 42 1
|
| 103 |
+
45 24 43 1
|
| 104 |
+
46 24 44 1
|
| 105 |
+
47 24 45 1
|
| 106 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 107 |
+
1 FR6 1
|
| 108 |
+
|
2e1w/2e1w_ligand.sdf
ADDED
|
@@ -0,0 +1,98 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2e1w_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
45 47 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
51.5270 54.5190 20.9790 C 0 0 0 0 0
|
| 6 |
+
51.4640 55.5440 22.0340 N 0 0 0 0 0
|
| 7 |
+
51.3380 54.9180 23.2050 C 0 0 0 0 0
|
| 8 |
+
51.4810 53.5840 23.0650 N 0 0 0 0 0
|
| 9 |
+
51.5360 53.3320 21.6090 C 0 0 0 0 0
|
| 10 |
+
51.5700 51.9650 21.0070 C 0 0 0 0 0
|
| 11 |
+
52.0650 51.6940 19.9230 O 0 0 0 0 0
|
| 12 |
+
51.1200 50.9800 21.7510 N 0 0 0 0 0
|
| 13 |
+
51.5520 56.9910 21.8560 C 0 0 0 0 0
|
| 14 |
+
53.0510 57.5330 21.8270 C 0 0 0 0 0
|
| 15 |
+
53.9690 57.2110 22.9310 O 0 0 0 0 0
|
| 16 |
+
50.6710 57.4600 20.6780 C 0 0 0 0 0
|
| 17 |
+
49.1300 57.3580 20.8840 C 0 0 0 0 0
|
| 18 |
+
48.4170 57.8360 19.6260 C 0 0 0 0 0
|
| 19 |
+
48.0220 59.1820 19.5170 C 0 0 0 0 0
|
| 20 |
+
47.5180 59.7000 18.3220 C 0 0 0 0 0
|
| 21 |
+
47.5040 58.9030 17.1760 C 0 0 0 0 0
|
| 22 |
+
47.9030 57.5590 17.2590 C 0 0 0 0 0
|
| 23 |
+
48.3880 57.0270 18.4650 C 0 0 0 0 0
|
| 24 |
+
47.7620 56.7650 16.1080 C 0 0 0 0 0
|
| 25 |
+
48.6780 55.6420 18.5240 C 0 0 0 0 0
|
| 26 |
+
48.0980 55.4130 16.1710 C 0 0 0 0 0
|
| 27 |
+
48.5200 54.8420 17.3770 C 0 0 0 0 0
|
| 28 |
+
53.8140 57.3180 20.4920 C 0 0 0 0 0
|
| 29 |
+
51.5598 54.6888 19.9028 H 0 0 0 0 0
|
| 30 |
+
51.1444 55.4198 24.1531 H 0 0 0 0 0
|
| 31 |
+
51.1887 50.0179 21.4194 H 0 0 0 0 0
|
| 32 |
+
50.7020 51.1775 22.6602 H 0 0 0 0 0
|
| 33 |
+
51.1340 57.4598 22.7468 H 0 0 0 0 0
|
| 34 |
+
52.7877 58.5818 21.9644 H 0 0 0 0 0
|
| 35 |
+
54.8252 57.6103 22.7605 H 0 0 0 0 0
|
| 36 |
+
50.9092 56.8035 19.8411 H 0 0 0 0 0
|
| 37 |
+
50.8889 58.5189 20.5392 H 0 0 0 0 0
|
| 38 |
+
48.8342 57.9809 21.7282 H 0 0 0 0 0
|
| 39 |
+
48.8580 56.3217 21.0843 H 0 0 0 0 0
|
| 40 |
+
48.1114 59.8353 20.3849 H 0 0 0 0 0
|
| 41 |
+
47.1377 60.7208 18.2843 H 0 0 0 0 0
|
| 42 |
+
47.1850 59.3217 16.2215 H 0 0 0 0 0
|
| 43 |
+
47.3949 57.2001 15.1785 H 0 0 0 0 0
|
| 44 |
+
49.0232 55.1961 19.4568 H 0 0 0 0 0
|
| 45 |
+
48.0315 54.7966 15.2745 H 0 0 0 0 0
|
| 46 |
+
48.7272 53.7731 17.4281 H 0 0 0 0 0
|
| 47 |
+
53.8678 56.2515 20.2734 H 0 0 0 0 0
|
| 48 |
+
53.2860 57.8290 19.6869 H 0 0 0 0 0
|
| 49 |
+
54.8219 57.7231 20.5818 H 0 0 0 0 0
|
| 50 |
+
2 1 4 0 0 0
|
| 51 |
+
1 5 4 0 0 0
|
| 52 |
+
2 3 4 0 0 0
|
| 53 |
+
2 9 1 0 0 0
|
| 54 |
+
3 4 4 0 0 0
|
| 55 |
+
4 5 4 0 0 0
|
| 56 |
+
5 6 1 0 0 0
|
| 57 |
+
6 7 2 0 0 0
|
| 58 |
+
6 8 1 0 0 0
|
| 59 |
+
9 10 1 0 0 0
|
| 60 |
+
9 12 1 0 0 0
|
| 61 |
+
10 11 1 0 0 0
|
| 62 |
+
10 24 1 0 0 0
|
| 63 |
+
12 13 1 0 0 0
|
| 64 |
+
13 14 1 0 0 0
|
| 65 |
+
14 15 4 0 0 0
|
| 66 |
+
14 19 4 0 0 0
|
| 67 |
+
15 16 4 0 0 0
|
| 68 |
+
16 17 4 0 0 0
|
| 69 |
+
17 18 4 0 0 0
|
| 70 |
+
19 18 4 0 0 0
|
| 71 |
+
18 20 4 0 0 0
|
| 72 |
+
19 21 4 0 0 0
|
| 73 |
+
20 22 4 0 0 0
|
| 74 |
+
21 23 4 0 0 0
|
| 75 |
+
22 23 4 0 0 0
|
| 76 |
+
1 25 1 0 0 0
|
| 77 |
+
3 26 1 0 0 0
|
| 78 |
+
8 27 1 0 0 0
|
| 79 |
+
8 28 1 0 0 0
|
| 80 |
+
9 29 1 0 0 0
|
| 81 |
+
10 30 1 0 0 0
|
| 82 |
+
11 31 1 0 0 0
|
| 83 |
+
12 32 1 0 0 0
|
| 84 |
+
12 33 1 0 0 0
|
| 85 |
+
13 34 1 0 0 0
|
| 86 |
+
13 35 1 0 0 0
|
| 87 |
+
15 36 1 0 0 0
|
| 88 |
+
16 37 1 0 0 0
|
| 89 |
+
17 38 1 0 0 0
|
| 90 |
+
20 39 1 0 0 0
|
| 91 |
+
21 40 1 0 0 0
|
| 92 |
+
22 41 1 0 0 0
|
| 93 |
+
23 42 1 0 0 0
|
| 94 |
+
24 43 1 0 0 0
|
| 95 |
+
24 44 1 0 0 0
|
| 96 |
+
24 45 1 0 0 0
|
| 97 |
+
M END
|
| 98 |
+
$$$$
|
2e1w/2e1w_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2e1w/2e1w_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2hiw/2hiw_ligand.mol2
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2hiw_ligand
|
| 7 |
+
52 55 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 OAK -0.7650 8.9120 34.6580 O.2 1 7MP -0.3777
|
| 14 |
+
2 CAH -1.6310 8.0410 34.8830 C.2 1 7MP 0.3284
|
| 15 |
+
3 NAG -2.5920 8.1240 35.9480 N.am 1 7MP -0.1845
|
| 16 |
+
4 CAT -2.5750 9.2780 36.8440 C.3 1 7MP 0.0505
|
| 17 |
+
5 C4 -3.5800 7.0960 36.1450 C.ar 1 7MP 0.1500
|
| 18 |
+
6 N3 -4.5140 7.1230 37.1120 N.ar 1 7MP -0.2490
|
| 19 |
+
7 C2 -5.3970 6.1060 37.2150 C.ar 1 7MP 0.1594
|
| 20 |
+
8 NAS -6.3110 6.1660 38.2060 N.pl3 1 7MP -0.3106
|
| 21 |
+
9 N1 -5.3860 5.0410 36.3630 N.ar 1 7MP -0.2868
|
| 22 |
+
10 C6 -4.4700 4.9620 35.3810 C.ar 1 7MP -0.0010
|
| 23 |
+
11 C5 -3.5640 6.0090 35.2800 C.ar 1 7MP 0.0428
|
| 24 |
+
12 CAJ -2.6130 6.2280 34.4880 C.3 1 7MP 0.0896
|
| 25 |
+
13 NAI -1.6620 6.9720 34.0960 N.am 1 7MP -0.1960
|
| 26 |
+
14 CAL -0.7630 6.8270 33.0290 C.ar 1 7MP 0.0614
|
| 27 |
+
15 CAQ -1.0840 7.3470 31.7760 C.ar 1 7MP -0.0384
|
| 28 |
+
16 CAR -2.4090 8.0310 31.5470 C.3 1 7MP -0.0418
|
| 29 |
+
17 CAP -0.1760 7.2250 30.7230 C.ar 1 7MP -0.0861
|
| 30 |
+
18 CAO 1.0460 6.5970 30.9390 C.ar 1 7MP -0.0628
|
| 31 |
+
19 CAM 0.4590 6.2070 33.2470 C.ar 1 7MP -0.0276
|
| 32 |
+
20 CAN 1.3660 6.0800 32.1970 C.ar 1 7MP 0.0453
|
| 33 |
+
21 NAU 2.5670 5.4710 32.3770 N.am 1 7MP -0.2397
|
| 34 |
+
22 CAV 3.0230 4.9250 33.5120 C.2 1 7MP 0.2375
|
| 35 |
+
23 OAW 2.3800 4.9250 34.5490 O.2 1 7MP -0.3731
|
| 36 |
+
24 CAX 4.3950 4.2870 33.4570 C.ar 1 7MP 0.0849
|
| 37 |
+
25 CBC 4.6880 3.1220 34.1780 C.ar 1 7MP -0.0107
|
| 38 |
+
26 CAY 5.3770 4.8680 32.6520 C.ar 1 7MP -0.0141
|
| 39 |
+
27 CAZ 6.6440 4.3040 32.5710 C.ar 1 7MP -0.0272
|
| 40 |
+
28 CBA 6.9270 3.1480 33.2970 C.ar 1 7MP -0.0278
|
| 41 |
+
29 CBB 5.9630 2.5480 34.1070 C.ar 1 7MP 0.0540
|
| 42 |
+
30 CBD 6.3000 1.2910 34.8840 C.3 1 7MP 0.3783
|
| 43 |
+
31 FBE 6.1140 1.5190 36.1700 F 1 7MP -0.2197
|
| 44 |
+
32 FBF 7.5780 0.9680 34.7170 F 1 7MP -0.2197
|
| 45 |
+
33 FBG 5.5250 0.2770 34.4930 F 1 7MP -0.2197
|
| 46 |
+
34 H1 -1.7618 9.9581 36.5505 H 1 7MP 0.0561
|
| 47 |
+
35 H2 -2.4132 8.9375 37.8774 H 1 7MP 0.0561
|
| 48 |
+
36 H3 -3.5371 9.8072 36.7787 H 1 7MP 0.0561
|
| 49 |
+
37 H4 -6.3203 6.9698 38.8500 H 1 7MP 0.1803
|
| 50 |
+
38 H5 -6.9993 5.4080 38.3184 H 1 7MP 0.1803
|
| 51 |
+
39 H6 -4.4407 4.1193 34.6997 H 1 7MP 0.0758
|
| 52 |
+
40 H7 -3.1657 6.1520 33.5400 H 1 7MP 0.0716
|
| 53 |
+
41 H8 -2.0419 5.3028 34.6546 H 1 7MP 0.0716
|
| 54 |
+
42 H9 -2.4713 8.3691 30.5021 H 1 7MP 0.0336
|
| 55 |
+
43 H10 -2.4951 8.8979 32.2186 H 1 7MP 0.0336
|
| 56 |
+
44 H11 -3.2267 7.3248 31.7532 H 1 7MP 0.0336
|
| 57 |
+
45 H12 -0.4218 7.6173 29.7428 H 1 7MP 0.0479
|
| 58 |
+
46 H13 1.7560 6.5079 30.1247 H 1 7MP 0.0363
|
| 59 |
+
47 H14 0.7070 5.8231 34.2300 H 1 7MP 0.0361
|
| 60 |
+
48 H15 3.1717 5.4258 31.5818 H 1 7MP 0.2228
|
| 61 |
+
49 H16 3.9235 2.6626 34.7941 H 1 7MP 0.0912
|
| 62 |
+
50 H17 5.1493 5.7646 32.0869 H 1 7MP 0.0902
|
| 63 |
+
51 H18 7.4061 4.7589 31.9486 H 1 7MP 0.0708
|
| 64 |
+
52 H19 7.9151 2.7071 33.2307 H 1 7MP 0.0883
|
| 65 |
+
@<TRIPOS>BOND
|
| 66 |
+
1 1 2 2
|
| 67 |
+
2 2 3 am
|
| 68 |
+
3 2 13 am
|
| 69 |
+
4 3 4 1
|
| 70 |
+
5 3 5 1
|
| 71 |
+
6 5 6 ar
|
| 72 |
+
7 5 11 ar
|
| 73 |
+
8 6 7 ar
|
| 74 |
+
9 7 8 1
|
| 75 |
+
10 7 9 ar
|
| 76 |
+
11 9 10 ar
|
| 77 |
+
12 10 11 ar
|
| 78 |
+
13 11 12 1
|
| 79 |
+
14 12 13 1
|
| 80 |
+
15 13 14 1
|
| 81 |
+
16 14 15 ar
|
| 82 |
+
17 14 19 ar
|
| 83 |
+
18 15 16 1
|
| 84 |
+
19 15 17 ar
|
| 85 |
+
20 17 18 ar
|
| 86 |
+
21 18 20 ar
|
| 87 |
+
22 19 20 ar
|
| 88 |
+
23 20 21 1
|
| 89 |
+
24 21 22 am
|
| 90 |
+
25 22 23 2
|
| 91 |
+
26 22 24 1
|
| 92 |
+
27 24 25 ar
|
| 93 |
+
28 24 26 ar
|
| 94 |
+
29 25 29 ar
|
| 95 |
+
30 26 27 ar
|
| 96 |
+
31 27 28 ar
|
| 97 |
+
32 28 29 ar
|
| 98 |
+
33 29 30 1
|
| 99 |
+
34 30 31 1
|
| 100 |
+
35 30 32 1
|
| 101 |
+
36 30 33 1
|
| 102 |
+
37 4 34 1
|
| 103 |
+
38 4 35 1
|
| 104 |
+
39 4 36 1
|
| 105 |
+
40 8 37 1
|
| 106 |
+
41 8 38 1
|
| 107 |
+
42 10 39 1
|
| 108 |
+
43 12 40 1
|
| 109 |
+
44 12 41 1
|
| 110 |
+
45 16 42 1
|
| 111 |
+
46 16 43 1
|
| 112 |
+
47 16 44 1
|
| 113 |
+
48 17 45 1
|
| 114 |
+
49 18 46 1
|
| 115 |
+
50 19 47 1
|
| 116 |
+
51 21 48 1
|
| 117 |
+
52 25 49 1
|
| 118 |
+
53 26 50 1
|
| 119 |
+
54 27 51 1
|
| 120 |
+
55 28 52 1
|
| 121 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 122 |
+
1 7MP 1
|
| 123 |
+
|
2hiw/2hiw_ligand.sdf
ADDED
|
@@ -0,0 +1,113 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2hiw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 55 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-0.7650 8.9120 34.6580 O 0 0 0 0 0
|
| 6 |
+
-1.6310 8.0410 34.8830 C 0 0 0 0 0
|
| 7 |
+
-2.5920 8.1240 35.9480 N 0 0 0 0 0
|
| 8 |
+
-2.5750 9.2780 36.8440 C 0 0 0 0 0
|
| 9 |
+
-3.5800 7.0960 36.1450 C 0 0 0 0 0
|
| 10 |
+
-4.5140 7.1230 37.1120 N 0 0 0 0 0
|
| 11 |
+
-5.3970 6.1060 37.2150 C 0 0 0 0 0
|
| 12 |
+
-6.3110 6.1660 38.2060 N 0 0 0 0 0
|
| 13 |
+
-5.3860 5.0410 36.3630 N 0 0 0 0 0
|
| 14 |
+
-4.4700 4.9620 35.3810 C 0 0 0 0 0
|
| 15 |
+
-3.5640 6.0090 35.2800 C 0 0 0 0 0
|
| 16 |
+
-2.6130 6.2280 34.4880 C 0 0 0 0 0
|
| 17 |
+
-1.6620 6.9720 34.0960 N 0 0 0 0 0
|
| 18 |
+
-0.7630 6.8270 33.0290 C 0 0 0 0 0
|
| 19 |
+
-1.0840 7.3470 31.7760 C 0 0 0 0 0
|
| 20 |
+
-2.4090 8.0310 31.5470 C 0 0 0 0 0
|
| 21 |
+
-0.1760 7.2250 30.7230 C 0 0 0 0 0
|
| 22 |
+
1.0460 6.5970 30.9390 C 0 0 0 0 0
|
| 23 |
+
0.4590 6.2070 33.2470 C 0 0 0 0 0
|
| 24 |
+
1.3660 6.0800 32.1970 C 0 0 0 0 0
|
| 25 |
+
2.5670 5.4710 32.3770 N 0 0 0 0 0
|
| 26 |
+
3.0230 4.9250 33.5120 C 0 0 0 0 0
|
| 27 |
+
2.3800 4.9250 34.5490 O 0 0 0 0 0
|
| 28 |
+
4.3950 4.2870 33.4570 C 0 0 0 0 0
|
| 29 |
+
4.6880 3.1220 34.1780 C 0 0 0 0 0
|
| 30 |
+
5.3770 4.8680 32.6520 C 0 0 0 0 0
|
| 31 |
+
6.6440 4.3040 32.5710 C 0 0 0 0 0
|
| 32 |
+
6.9270 3.1480 33.2970 C 0 0 0 0 0
|
| 33 |
+
5.9630 2.5480 34.1070 C 0 0 0 0 0
|
| 34 |
+
6.3000 1.2910 34.8840 C 0 0 0 0 0
|
| 35 |
+
6.1140 1.5190 36.1700 F 0 0 0 0 0
|
| 36 |
+
7.5780 0.9680 34.7170 F 0 0 0 0 0
|
| 37 |
+
5.5250 0.2770 34.4930 F 0 0 0 0 0
|
| 38 |
+
-3.5288 9.8014 36.7784 H 0 0 0 0 0
|
| 39 |
+
-2.4146 8.9393 37.8676 H 0 0 0 0 0
|
| 40 |
+
-1.7689 9.9511 36.5522 H 0 0 0 0 0
|
| 41 |
+
-6.3186 6.9607 38.8454 H 0 0 0 0 0
|
| 42 |
+
-6.9943 5.4167 38.3156 H 0 0 0 0 0
|
| 43 |
+
-4.4405 4.1147 34.6960 H 0 0 0 0 0
|
| 44 |
+
-3.2672 6.5010 33.6600 H 0 0 0 0 0
|
| 45 |
+
-1.9506 5.5061 34.9657 H 0 0 0 0 0
|
| 46 |
+
-3.2184 7.3302 31.7517 H 0 0 0 0 0
|
| 47 |
+
-2.4931 8.8897 32.2131 H 0 0 0 0 0
|
| 48 |
+
-2.4695 8.3655 30.5114 H 0 0 0 0 0
|
| 49 |
+
-0.4231 7.6195 29.7374 H 0 0 0 0 0
|
| 50 |
+
1.7599 6.5074 30.1202 H 0 0 0 0 0
|
| 51 |
+
0.7083 5.8210 34.2354 H 0 0 0 0 0
|
| 52 |
+
3.1838 5.4249 31.5659 H 0 0 0 0 0
|
| 53 |
+
3.9193 2.6601 34.7975 H 0 0 0 0 0
|
| 54 |
+
5.1480 5.7695 32.0837 H 0 0 0 0 0
|
| 55 |
+
7.4103 4.7614 31.9452 H 0 0 0 0 0
|
| 56 |
+
7.9205 2.7046 33.2304 H 0 0 0 0 0
|
| 57 |
+
1 2 2 0 0 0
|
| 58 |
+
2 3 1 0 0 0
|
| 59 |
+
2 13 1 0 0 0
|
| 60 |
+
3 4 1 0 0 0
|
| 61 |
+
3 5 1 0 0 0
|
| 62 |
+
5 6 4 0 0 0
|
| 63 |
+
5 11 4 0 0 0
|
| 64 |
+
6 7 4 0 0 0
|
| 65 |
+
7 8 1 0 0 0
|
| 66 |
+
7 9 4 0 0 0
|
| 67 |
+
9 10 4 0 0 0
|
| 68 |
+
10 11 4 0 0 0
|
| 69 |
+
11 12 1 0 0 0
|
| 70 |
+
12 13 1 0 0 0
|
| 71 |
+
13 14 1 0 0 0
|
| 72 |
+
14 15 4 0 0 0
|
| 73 |
+
14 19 4 0 0 0
|
| 74 |
+
15 16 1 0 0 0
|
| 75 |
+
15 17 4 0 0 0
|
| 76 |
+
17 18 4 0 0 0
|
| 77 |
+
18 20 4 0 0 0
|
| 78 |
+
19 20 4 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
21 22 1 0 0 0
|
| 81 |
+
22 23 2 0 0 0
|
| 82 |
+
22 24 1 0 0 0
|
| 83 |
+
24 25 4 0 0 0
|
| 84 |
+
24 26 4 0 0 0
|
| 85 |
+
25 29 4 0 0 0
|
| 86 |
+
26 27 4 0 0 0
|
| 87 |
+
27 28 4 0 0 0
|
| 88 |
+
28 29 4 0 0 0
|
| 89 |
+
29 30 1 0 0 0
|
| 90 |
+
30 31 1 0 0 0
|
| 91 |
+
30 32 1 0 0 0
|
| 92 |
+
30 33 1 0 0 0
|
| 93 |
+
4 34 1 0 0 0
|
| 94 |
+
4 35 1 0 0 0
|
| 95 |
+
4 36 1 0 0 0
|
| 96 |
+
8 37 1 0 0 0
|
| 97 |
+
8 38 1 0 0 0
|
| 98 |
+
10 39 1 0 0 0
|
| 99 |
+
12 40 1 0 0 0
|
| 100 |
+
12 41 1 0 0 0
|
| 101 |
+
16 42 1 0 0 0
|
| 102 |
+
16 43 1 0 0 0
|
| 103 |
+
16 44 1 0 0 0
|
| 104 |
+
17 45 1 0 0 0
|
| 105 |
+
18 46 1 0 0 0
|
| 106 |
+
19 47 1 0 0 0
|
| 107 |
+
21 48 1 0 0 0
|
| 108 |
+
25 49 1 0 0 0
|
| 109 |
+
26 50 1 0 0 0
|
| 110 |
+
27 51 1 0 0 0
|
| 111 |
+
28 52 1 0 0 0
|
| 112 |
+
M END
|
| 113 |
+
$$$$
|