Add batch 37
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1a8i/1a8i_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1a8i/1a8i_protein_processed_fix.pdb +0 -0
- 1akw/1akw_ligand.mol2 +118 -0
- 1akw/1akw_ligand.sdf +112 -0
- 1akw/1akw_protein_esmfold_aligned_tr_fix.pdb +1111 -0
- 1akw/1akw_protein_processed_fix.pdb +0 -0
- 1czk/1czk_ligand.mol2 +118 -0
- 1czk/1czk_ligand.sdf +112 -0
- 1czk/1czk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1czk/1czk_protein_processed_fix.pdb +0 -0
- 1efi/1efi_ligand.mol2 +89 -0
- 1efi/1efi_ligand.sdf +79 -0
- 1efi/1efi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1efi/1efi_protein_processed_fix.pdb +0 -0
- 1ftl/1ftl_ligand.mol2 +61 -0
- 1ftl/1ftl_ligand.sdf +51 -0
- 1ftl/1ftl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ftl/1ftl_protein_processed_fix.pdb +0 -0
- 1kat/1kat_ligand.mol2 +629 -0
- 1kat/1kat_ligand.sdf +623 -0
- 1kat/1kat_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1kat/1kat_protein_processed_fix.pdb +0 -0
- 1nhx/1nhx_ligand.mol2 +139 -0
- 1nhx/1nhx_ligand.sdf +127 -0
- 1nhx/1nhx_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nhx/1nhx_protein_processed_fix.pdb +0 -0
- 1oay/1oay_ligand.mol2 +59 -0
- 1oay/1oay_ligand.sdf +49 -0
- 1oay/1oay_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oay/1oay_protein_processed_fix.pdb +0 -0
- 1oth/1oth_ligand.mol2 +73 -0
- 1oth/1oth_ligand.sdf +69 -0
- 1oth/1oth_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1oth/1oth_protein_processed_fix.pdb +0 -0
- 1t4j/1t4j_ligand.mol2 +140 -0
- 1t4j/1t4j_ligand.sdf +130 -0
- 1t4j/1t4j_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1t4j/1t4j_protein_processed_fix.pdb +0 -0
- 2aie/2aie_ligand.mol2 +78 -0
- 2aie/2aie_ligand.sdf +68 -0
- 2aie/2aie_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2aie/2aie_protein_processed_fix.pdb +0 -0
- 2ath/2ath_ligand.mol2 +131 -0
- 2ath/2ath_ligand.sdf +123 -0
- 2ath/2ath_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ath/2ath_protein_processed_fix.pdb +0 -0
- 2b1g/2b1g_ligand.mol2 +84 -0
- 2b1g/2b1g_ligand.sdf +74 -0
- 2b1g/2b1g_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2b1g/2b1g_protein_processed_fix.pdb +0 -0
1a8i/1a8i_protein_esmfold_aligned_tr_fix.pdb
ADDED
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The diff for this file is too large to render.
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1a8i/1a8i_protein_processed_fix.pdb
ADDED
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The diff for this file is too large to render.
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1akw/1akw_ligand.mol2
ADDED
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| 1 |
+
###
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| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:17:30 2016
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| 3 |
+
###
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| 4 |
+
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| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1akw_ligand
|
| 7 |
+
50 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -4.2130 36.2990 18.2440 N.2 1 FMN -0.2549
|
| 14 |
+
2 C2 -3.2510 36.9960 18.9590 C.2 1 FMN 0.2439
|
| 15 |
+
3 O2 -2.3890 37.8000 18.2920 O.2 1 FMN -0.3902
|
| 16 |
+
4 N3 -3.1770 36.9490 20.3410 N.am 1 FMN -0.1938
|
| 17 |
+
5 C4 -4.0500 36.1500 21.0580 C.2 1 FMN 0.2704
|
| 18 |
+
6 O4 -3.8830 36.1220 22.4230 O.2 1 FMN -0.3655
|
| 19 |
+
7 C4A -5.0310 35.4060 20.3250 C.2 1 FMN 0.2076
|
| 20 |
+
8 N5 -5.8900 34.5820 21.0130 N.2 1 FMN -0.2387
|
| 21 |
+
9 C5A -6.9130 33.9520 20.3070 C.ar 1 FMN 0.0856
|
| 22 |
+
10 C6 -7.8550 33.2420 21.1040 C.ar 1 FMN -0.0403
|
| 23 |
+
11 C7 -8.9200 32.6470 20.4080 C.ar 1 FMN -0.0428
|
| 24 |
+
12 C7M -9.9110 31.9230 21.1630 C.3 1 FMN -0.0352
|
| 25 |
+
13 C8 -9.0110 32.7570 19.0140 C.ar 1 FMN -0.0416
|
| 26 |
+
14 C8M -10.0810 32.1400 18.2820 C.3 1 FMN -0.0312
|
| 27 |
+
15 C9 -8.0570 33.4550 18.2480 C.ar 1 FMN -0.0258
|
| 28 |
+
16 C9A -6.9690 34.0750 18.9150 C.ar 1 FMN 0.1048
|
| 29 |
+
17 N10 -6.0340 34.7810 18.1620 N.pl3 1 FMN -0.2138
|
| 30 |
+
18 C10 -5.1070 35.4870 18.9180 C.2 1 FMN 0.1894
|
| 31 |
+
19 C1 -5.9800 34.9500 16.7580 C.3 1 FMN 0.0886
|
| 32 |
+
20 C2 -5.3210 33.6920 16.1540 C.3 1 FMN 0.1102
|
| 33 |
+
21 O2 -3.9360 33.6090 16.5550 O.3 1 FMN -0.3865
|
| 34 |
+
22 C3 -5.4010 33.8000 14.6100 C.3 1 FMN 0.1118
|
| 35 |
+
23 O3 -6.7470 33.4530 14.2750 O.3 1 FMN -0.3865
|
| 36 |
+
24 C4 -4.4430 33.0190 13.8050 C.3 1 FMN 0.1111
|
| 37 |
+
25 O4 -4.5980 33.3770 12.4100 O.3 1 FMN -0.3865
|
| 38 |
+
26 C5 -4.5060 31.5910 13.9900 C.3 1 FMN 0.1068
|
| 39 |
+
27 O5 -3.4330 31.0060 13.2410 O.3 1 FMN -0.2734
|
| 40 |
+
28 P -3.3280 29.3950 12.8670 P.3 1 FMN 0.2008
|
| 41 |
+
29 O1P -3.4330 28.5040 14.2550 O.co2 1 FMN -0.5537
|
| 42 |
+
30 O2P -1.8710 29.1220 12.0910 O.co2 1 FMN -0.5537
|
| 43 |
+
31 O3P -4.5160 28.9790 11.7880 O.co2 1 FMN -0.5537
|
| 44 |
+
32 H1 -2.4906 37.4941 20.8223 H 1 FMN 0.2248
|
| 45 |
+
33 H2 -7.7565 33.1654 22.1808 H 1 FMN 0.0564
|
| 46 |
+
34 H3 -9.6548 31.9577 22.2322 H 1 FMN 0.0366
|
| 47 |
+
35 H4 -9.9364 30.8763 20.8258 H 1 FMN 0.0366
|
| 48 |
+
36 H5 -10.8983 32.3824 21.0075 H 1 FMN 0.0366
|
| 49 |
+
37 H6 -9.9604 32.3505 17.2091 H 1 FMN 0.0395
|
| 50 |
+
38 H7 -11.0434 32.5441 18.6290 H 1 FMN 0.0395
|
| 51 |
+
39 H8 -10.0589 31.0527 18.4470 H 1 FMN 0.0395
|
| 52 |
+
40 H9 -8.1522 33.5173 17.1700 H 1 FMN 0.0493
|
| 53 |
+
41 H10 -5.3824 35.8399 16.5113 H 1 FMN 0.0631
|
| 54 |
+
42 H11 -6.9972 35.0685 16.3564 H 1 FMN 0.0631
|
| 55 |
+
43 H12 -5.8559 32.7933 16.4949 H 1 FMN 0.0647
|
| 56 |
+
44 H13 -3.8841 33.5621 17.5024 H 1 FMN 0.2100
|
| 57 |
+
45 H14 -5.2326 34.8551 14.3485 H 1 FMN 0.0647
|
| 58 |
+
46 H15 -6.9283 32.5691 14.5722 H 1 FMN 0.2100
|
| 59 |
+
47 H16 -3.4353 33.3288 14.1188 H 1 FMN 0.0646
|
| 60 |
+
48 H17 -4.4268 34.3051 12.3015 H 1 FMN 0.2100
|
| 61 |
+
49 H18 -5.4702 31.2082 13.6243 H 1 FMN 0.0639
|
| 62 |
+
50 H19 -4.3950 31.3463 15.0567 H 1 FMN 0.0639
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 2 1
|
| 65 |
+
2 1 18 2
|
| 66 |
+
3 2 3 2
|
| 67 |
+
4 2 4 am
|
| 68 |
+
5 4 5 am
|
| 69 |
+
6 5 6 2
|
| 70 |
+
7 5 7 1
|
| 71 |
+
8 7 8 2
|
| 72 |
+
9 7 18 1
|
| 73 |
+
10 8 9 1
|
| 74 |
+
11 9 10 ar
|
| 75 |
+
12 9 16 ar
|
| 76 |
+
13 10 11 ar
|
| 77 |
+
14 11 12 1
|
| 78 |
+
15 11 13 ar
|
| 79 |
+
16 13 14 1
|
| 80 |
+
17 13 15 ar
|
| 81 |
+
18 15 16 ar
|
| 82 |
+
19 16 17 1
|
| 83 |
+
20 17 18 1
|
| 84 |
+
21 17 19 1
|
| 85 |
+
22 19 20 1
|
| 86 |
+
23 20 21 1
|
| 87 |
+
24 20 22 1
|
| 88 |
+
25 22 23 1
|
| 89 |
+
26 22 24 1
|
| 90 |
+
27 24 25 1
|
| 91 |
+
28 24 26 1
|
| 92 |
+
29 26 27 1
|
| 93 |
+
30 27 28 1
|
| 94 |
+
31 28 29 ar
|
| 95 |
+
32 28 30 ar
|
| 96 |
+
33 28 31 ar
|
| 97 |
+
34 4 32 1
|
| 98 |
+
35 10 33 1
|
| 99 |
+
36 12 34 1
|
| 100 |
+
37 12 35 1
|
| 101 |
+
38 12 36 1
|
| 102 |
+
39 14 37 1
|
| 103 |
+
40 14 38 1
|
| 104 |
+
41 14 39 1
|
| 105 |
+
42 15 40 1
|
| 106 |
+
43 19 41 1
|
| 107 |
+
44 19 42 1
|
| 108 |
+
45 20 43 1
|
| 109 |
+
46 21 44 1
|
| 110 |
+
47 22 45 1
|
| 111 |
+
48 23 46 1
|
| 112 |
+
49 24 47 1
|
| 113 |
+
50 25 48 1
|
| 114 |
+
51 26 49 1
|
| 115 |
+
52 26 50 1
|
| 116 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 117 |
+
1 FMN 1
|
| 118 |
+
|
1akw/1akw_ligand.sdf
ADDED
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@@ -0,0 +1,112 @@
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| 1 |
+
1akw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.2130 36.2990 18.2440 N 0 0 0 0 0
|
| 6 |
+
-3.2510 36.9960 18.9590 C 0 0 0 0 0
|
| 7 |
+
-2.3890 37.8000 18.2920 O 0 0 0 0 0
|
| 8 |
+
-3.1770 36.9490 20.3410 N 0 0 0 0 0
|
| 9 |
+
-4.0500 36.1500 21.0580 C 0 0 0 0 0
|
| 10 |
+
-3.8830 36.1220 22.4230 O 0 0 0 0 0
|
| 11 |
+
-5.0310 35.4060 20.3250 C 0 0 0 0 0
|
| 12 |
+
-5.8900 34.5820 21.0130 N 0 0 0 0 0
|
| 13 |
+
-6.9130 33.9520 20.3070 C 0 0 0 0 0
|
| 14 |
+
-7.8550 33.2420 21.1040 C 0 0 0 0 0
|
| 15 |
+
-8.9200 32.6470 20.4080 C 0 0 0 0 0
|
| 16 |
+
-9.9110 31.9230 21.1630 C 0 0 0 0 0
|
| 17 |
+
-9.0110 32.7570 19.0140 C 0 0 0 0 0
|
| 18 |
+
-10.0810 32.1400 18.2820 C 0 0 0 0 0
|
| 19 |
+
-8.0570 33.4550 18.2480 C 0 0 0 0 0
|
| 20 |
+
-6.9690 34.0750 18.9150 C 0 0 0 0 0
|
| 21 |
+
-6.0340 34.7810 18.1620 N 0 0 0 0 0
|
| 22 |
+
-5.1070 35.4870 18.9180 C 0 0 0 0 0
|
| 23 |
+
-5.9800 34.9500 16.7580 C 0 0 0 0 0
|
| 24 |
+
-5.3210 33.6920 16.1540 C 0 0 0 0 0
|
| 25 |
+
-3.9360 33.6090 16.5550 O 0 0 0 0 0
|
| 26 |
+
-5.4010 33.8000 14.6100 C 0 0 0 0 0
|
| 27 |
+
-6.7470 33.4530 14.2750 O 0 0 0 0 0
|
| 28 |
+
-4.4430 33.0190 13.8050 C 0 0 0 0 0
|
| 29 |
+
-4.5980 33.3770 12.4100 O 0 0 0 0 0
|
| 30 |
+
-4.5060 31.5910 13.9900 C 0 0 0 0 0
|
| 31 |
+
-3.4330 31.0060 13.2410 O 0 0 0 0 0
|
| 32 |
+
-3.3280 29.3950 12.8670 P 0 0 0 0 0
|
| 33 |
+
-3.4330 28.5040 14.2550 O 0 0 0 0 0
|
| 34 |
+
-1.8710 29.1220 12.0910 O 0 0 0 0 0
|
| 35 |
+
-4.5160 28.9790 11.7880 O 0 0 0 0 0
|
| 36 |
+
-2.4768 37.5051 20.8319 H 0 0 0 0 0
|
| 37 |
+
-7.7559 33.1650 22.1868 H 0 0 0 0 0
|
| 38 |
+
-9.4314 31.1025 21.6967 H 0 0 0 0 0
|
| 39 |
+
-10.3842 32.5959 21.8781 H 0 0 0 0 0
|
| 40 |
+
-10.6644 31.5248 20.4833 H 0 0 0 0 0
|
| 41 |
+
-10.0581 31.0627 18.4464 H 0 0 0 0 0
|
| 42 |
+
-11.0340 32.5412 18.6268 H 0 0 0 0 0
|
| 43 |
+
-9.9604 32.3493 17.2191 H 0 0 0 0 0
|
| 44 |
+
-8.1527 33.5176 17.1640 H 0 0 0 0 0
|
| 45 |
+
-5.3998 35.8378 16.5066 H 0 0 0 0 0
|
| 46 |
+
-6.9841 35.0809 16.3546 H 0 0 0 0 0
|
| 47 |
+
-5.8388 32.8001 16.5067 H 0 0 0 0 0
|
| 48 |
+
-3.5398 32.8227 16.1723 H 0 0 0 0 0
|
| 49 |
+
-5.1105 34.8176 14.3487 H 0 0 0 0 0
|
| 50 |
+
-6.8613 33.5015 13.3231 H 0 0 0 0 0
|
| 51 |
+
-3.4488 33.2851 14.1640 H 0 0 0 0 0
|
| 52 |
+
-3.9769 32.8718 11.8802 H 0 0 0 0 0
|
| 53 |
+
-5.4647 31.2058 13.6428 H 0 0 0 0 0
|
| 54 |
+
-4.4109 31.3412 15.0467 H 0 0 0 0 0
|
| 55 |
+
-1.8330 29.6490 11.2895 H 0 0 0 0 0
|
| 56 |
+
-4.4277 29.5128 10.9950 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
1 18 2 0 0 0
|
| 59 |
+
2 3 2 0 0 0
|
| 60 |
+
2 4 1 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
5 6 2 0 0 0
|
| 63 |
+
5 7 1 0 0 0
|
| 64 |
+
7 8 2 0 0 0
|
| 65 |
+
7 18 1 0 0 0
|
| 66 |
+
8 9 1 0 0 0
|
| 67 |
+
9 10 4 0 0 0
|
| 68 |
+
9 16 4 0 0 0
|
| 69 |
+
10 11 4 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
11 13 4 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
13 15 4 0 0 0
|
| 74 |
+
15 16 4 0 0 0
|
| 75 |
+
16 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
17 19 1 0 0 0
|
| 78 |
+
19 20 1 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
20 22 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
24 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
27 28 1 0 0 0
|
| 87 |
+
28 29 2 0 0 0
|
| 88 |
+
28 30 1 0 0 0
|
| 89 |
+
28 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
10 33 1 0 0 0
|
| 92 |
+
12 34 1 0 0 0
|
| 93 |
+
12 35 1 0 0 0
|
| 94 |
+
12 36 1 0 0 0
|
| 95 |
+
14 37 1 0 0 0
|
| 96 |
+
14 38 1 0 0 0
|
| 97 |
+
14 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
19 41 1 0 0 0
|
| 100 |
+
19 42 1 0 0 0
|
| 101 |
+
20 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
23 46 1 0 0 0
|
| 105 |
+
24 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
26 49 1 0 0 0
|
| 108 |
+
26 50 1 0 0 0
|
| 109 |
+
30 51 1 0 0 0
|
| 110 |
+
31 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1akw/1akw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1111 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N PRO A 1 21.970 26.033 -0.390 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 21.722 26.194 1.044 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 20.457 25.476 1.509 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 21.581 27.709 1.208 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 19.531 25.274 0.718 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 21.153 28.202 -0.137 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 21.695 27.267 -1.181 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LYS A 2 20.431 25.039 2.800 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LYS A 2 19.312 24.281 3.352 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LYS A 2 18.551 25.102 4.389 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LYS A 2 19.804 22.975 3.978 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LYS A 2 19.155 25.700 5.282 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LYS A 2 20.390 21.991 2.976 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD LYS A 2 20.827 20.698 3.652 1.00 0.00 C
|
| 16 |
+
ATOM 15 CE LYS A 2 21.404 19.709 2.649 1.00 0.00 C
|
| 17 |
+
ATOM 16 NZ LYS A 2 21.806 18.427 3.303 1.00 0.00 N
|
| 18 |
+
ATOM 17 N ALA A 3 17.284 25.103 4.214 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA ALA A 3 16.429 25.789 5.179 1.00 0.00 C
|
| 20 |
+
ATOM 19 C ALA A 3 15.431 24.823 5.812 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB ALA A 3 15.693 26.947 4.509 1.00 0.00 C
|
| 22 |
+
ATOM 21 O ALA A 3 14.896 23.942 5.135 1.00 0.00 O
|
| 23 |
+
ATOM 22 N LEU A 4 15.240 24.975 7.078 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA LEU A 4 14.209 24.274 7.835 1.00 0.00 C
|
| 25 |
+
ATOM 24 C LEU A 4 13.100 25.230 8.258 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB LEU A 4 14.816 23.600 9.068 1.00 0.00 C
|
| 27 |
+
ATOM 26 O LEU A 4 13.374 26.304 8.800 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG LEU A 4 13.834 22.903 10.012 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD1 LEU A 4 13.220 21.685 9.332 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD2 LEU A 4 14.530 22.504 11.309 1.00 0.00 C
|
| 31 |
+
ATOM 30 N ILE A 5 11.877 24.888 8.000 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA ILE A 5 10.715 25.605 8.513 1.00 0.00 C
|
| 33 |
+
ATOM 32 C ILE A 5 9.875 24.671 9.380 1.00 0.00 C
|
| 34 |
+
ATOM 33 CB ILE A 5 9.859 26.188 7.367 1.00 0.00 C
|
| 35 |
+
ATOM 34 O ILE A 5 9.433 23.615 8.919 1.00 0.00 O
|
| 36 |
+
ATOM 35 CG1 ILE A 5 10.720 27.069 6.453 1.00 0.00 C
|
| 37 |
+
ATOM 36 CG2 ILE A 5 8.671 26.976 7.927 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD1 ILE A 5 9.968 27.640 5.258 1.00 0.00 C
|
| 39 |
+
ATOM 38 N VAL A 6 9.678 24.969 10.650 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA VAL A 6 8.793 24.235 11.549 1.00 0.00 C
|
| 41 |
+
ATOM 40 C VAL A 6 7.656 25.144 12.012 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB VAL A 6 9.560 23.676 12.769 1.00 0.00 C
|
| 43 |
+
ATOM 42 O VAL A 6 7.894 26.276 12.441 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG1 VAL A 6 8.633 22.846 13.655 1.00 0.00 C
|
| 45 |
+
ATOM 44 CG2 VAL A 6 10.755 22.843 12.311 1.00 0.00 C
|
| 46 |
+
ATOM 45 N TYR A 7 6.406 24.740 11.965 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA TYR A 7 5.296 25.616 12.323 1.00 0.00 C
|
| 48 |
+
ATOM 47 C TYR A 7 4.251 24.867 13.140 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB TYR A 7 4.650 26.208 11.066 1.00 0.00 C
|
| 50 |
+
ATOM 49 O TYR A 7 4.098 23.651 12.998 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG TYR A 7 4.085 25.168 10.129 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 TYR A 7 4.838 24.679 9.064 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD2 TYR A 7 2.797 24.676 10.304 1.00 0.00 C
|
| 54 |
+
ATOM 53 CE1 TYR A 7 4.321 23.723 8.196 1.00 0.00 C
|
| 55 |
+
ATOM 54 CE2 TYR A 7 2.269 23.719 9.442 1.00 0.00 C
|
| 56 |
+
ATOM 55 OH TYR A 7 2.520 22.303 7.537 1.00 0.00 O
|
| 57 |
+
ATOM 56 CZ TYR A 7 3.037 23.249 8.394 1.00 0.00 C
|
| 58 |
+
ATOM 57 N GLY A 8 3.637 25.578 14.014 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA GLY A 8 2.404 25.168 14.668 1.00 0.00 C
|
| 60 |
+
ATOM 59 C GLY A 8 1.191 25.945 14.194 1.00 0.00 C
|
| 61 |
+
ATOM 60 O GLY A 8 1.162 27.175 14.282 1.00 0.00 O
|
| 62 |
+
ATOM 61 N SER A 9 0.228 25.194 13.734 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA SER A 9 -0.938 25.841 13.142 1.00 0.00 C
|
| 64 |
+
ATOM 63 C SER A 9 -2.231 25.163 13.583 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB SER A 9 -0.842 25.829 11.615 1.00 0.00 C
|
| 66 |
+
ATOM 65 O SER A 9 -2.290 23.936 13.689 1.00 0.00 O
|
| 67 |
+
ATOM 66 OG SER A 9 -1.907 26.564 11.038 1.00 0.00 O
|
| 68 |
+
ATOM 67 N THR A 10 -3.254 25.984 13.860 1.00 0.00 N
|
| 69 |
+
ATOM 68 CA THR A 10 -4.554 25.436 14.233 1.00 0.00 C
|
| 70 |
+
ATOM 69 C THR A 10 -5.545 25.563 13.079 1.00 0.00 C
|
| 71 |
+
ATOM 70 CB THR A 10 -5.121 26.142 15.479 1.00 0.00 C
|
| 72 |
+
ATOM 71 O THR A 10 -6.178 24.580 12.687 1.00 0.00 O
|
| 73 |
+
ATOM 72 CG2 THR A 10 -6.474 25.559 15.874 1.00 0.00 C
|
| 74 |
+
ATOM 73 OG1 THR A 10 -4.207 25.979 16.570 1.00 0.00 O
|
| 75 |
+
ATOM 74 N THR A 11 -5.605 26.724 12.501 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA THR A 11 -6.637 27.006 11.509 1.00 0.00 C
|
| 77 |
+
ATOM 76 C THR A 11 -6.043 27.037 10.104 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB THR A 11 -7.342 28.344 11.802 1.00 0.00 C
|
| 79 |
+
ATOM 78 O THR A 11 -6.736 27.366 9.139 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG2 THR A 11 -8.021 28.321 13.168 1.00 0.00 C
|
| 81 |
+
ATOM 80 OG1 THR A 11 -6.376 29.402 11.778 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLY A 12 -4.741 26.673 9.946 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLY A 12 -4.100 26.641 8.642 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLY A 12 -3.429 27.952 8.275 1.00 0.00 C
|
| 85 |
+
ATOM 84 O GLY A 12 -2.753 28.044 7.248 1.00 0.00 O
|
| 86 |
+
ATOM 85 N ASN A 13 -3.598 29.059 9.030 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA ASN A 13 -3.036 30.367 8.709 1.00 0.00 C
|
| 88 |
+
ATOM 87 C ASN A 13 -1.512 30.356 8.793 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB ASN A 13 -3.611 31.441 9.635 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ASN A 13 -0.833 30.831 7.881 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG ASN A 13 -5.007 31.873 9.230 1.00 0.00 C
|
| 92 |
+
ATOM 91 ND2 ASN A 13 -5.672 32.620 10.102 1.00 0.00 N
|
| 93 |
+
ATOM 92 OD1 ASN A 13 -5.483 31.537 8.142 1.00 0.00 O
|
| 94 |
+
ATOM 93 N THR A 14 -0.973 29.811 9.906 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA THR A 14 0.478 29.760 10.037 1.00 0.00 C
|
| 96 |
+
ATOM 95 C THR A 14 1.081 28.809 9.007 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB THR A 14 0.898 29.320 11.452 1.00 0.00 C
|
| 98 |
+
ATOM 97 O THR A 14 2.185 29.041 8.511 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG2 THR A 14 2.407 29.441 11.642 1.00 0.00 C
|
| 100 |
+
ATOM 99 OG1 THR A 14 0.238 30.148 12.418 1.00 0.00 O
|
| 101 |
+
ATOM 100 N GLU A 15 0.355 27.794 8.662 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA GLU A 15 0.778 26.871 7.613 1.00 0.00 C
|
| 103 |
+
ATOM 102 C GLU A 15 0.838 27.567 6.256 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB GLU A 15 -0.165 25.666 7.545 1.00 0.00 C
|
| 105 |
+
ATOM 104 O GLU A 15 1.788 27.375 5.496 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG GLU A 15 0.153 24.701 6.413 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD GLU A 15 -0.705 23.445 6.437 1.00 0.00 C
|
| 108 |
+
ATOM 107 OE1 GLU A 15 -1.726 23.421 7.161 1.00 0.00 O
|
| 109 |
+
ATOM 108 OE2 GLU A 15 -0.352 22.477 5.728 1.00 0.00 O
|
| 110 |
+
ATOM 109 N TYR A 16 -0.178 28.365 5.955 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA TYR A 16 -0.155 29.158 4.731 1.00 0.00 C
|
| 112 |
+
ATOM 111 C TYR A 16 1.072 30.061 4.687 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB TYR A 16 -1.429 30.002 4.614 1.00 0.00 C
|
| 114 |
+
ATOM 113 O TYR A 16 1.744 30.155 3.658 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG TYR A 16 -1.426 30.945 3.435 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD1 TYR A 16 -1.897 30.535 2.190 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD2 TYR A 16 -0.951 32.246 3.563 1.00 0.00 C
|
| 118 |
+
ATOM 117 CE1 TYR A 16 -1.895 31.400 1.100 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE2 TYR A 16 -0.945 33.119 2.481 1.00 0.00 C
|
| 120 |
+
ATOM 119 OH TYR A 16 -1.413 33.548 0.180 1.00 0.00 O
|
| 121 |
+
ATOM 120 CZ TYR A 16 -1.417 32.688 1.255 1.00 0.00 C
|
| 122 |
+
ATOM 121 N THR A 17 1.342 30.690 5.800 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA THR A 17 2.513 31.555 5.894 1.00 0.00 C
|
| 124 |
+
ATOM 123 C THR A 17 3.794 30.758 5.665 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB THR A 17 2.580 32.257 7.263 1.00 0.00 C
|
| 126 |
+
ATOM 125 O THR A 17 4.659 31.174 4.890 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG2 THR A 17 3.799 33.169 7.354 1.00 0.00 C
|
| 128 |
+
ATOM 127 OG1 THR A 17 1.395 33.041 7.451 1.00 0.00 O
|
| 129 |
+
ATOM 128 N ALA A 18 3.910 29.583 6.277 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA ALA A 18 5.072 28.714 6.113 1.00 0.00 C
|
| 131 |
+
ATOM 130 C ALA A 18 5.237 28.288 4.657 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB ALA A 18 4.950 27.487 7.013 1.00 0.00 C
|
| 133 |
+
ATOM 132 O ALA A 18 6.344 28.323 4.115 1.00 0.00 O
|
| 134 |
+
ATOM 133 N GLU A 19 4.153 27.952 4.009 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA GLU A 19 4.201 27.493 2.625 1.00 0.00 C
|
| 136 |
+
ATOM 135 C GLU A 19 4.604 28.625 1.682 1.00 0.00 C
|
| 137 |
+
ATOM 136 CB GLU A 19 2.849 26.914 2.202 1.00 0.00 C
|
| 138 |
+
ATOM 137 O GLU A 19 5.362 28.408 0.734 1.00 0.00 O
|
| 139 |
+
ATOM 138 CG GLU A 19 2.523 25.576 2.851 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD GLU A 19 1.132 25.066 2.511 1.00 0.00 C
|
| 141 |
+
ATOM 140 OE1 GLU A 19 0.337 25.827 1.912 1.00 0.00 O
|
| 142 |
+
ATOM 141 OE2 GLU A 19 0.835 23.898 2.844 1.00 0.00 O
|
| 143 |
+
ATOM 142 N THR A 20 4.068 29.812 1.964 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA THR A 20 4.430 30.977 1.164 1.00 0.00 C
|
| 145 |
+
ATOM 144 C THR A 20 5.917 31.292 1.308 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB THR A 20 3.601 32.210 1.566 1.00 0.00 C
|
| 147 |
+
ATOM 146 O THR A 20 6.606 31.526 0.314 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG2 THR A 20 3.981 33.426 0.728 1.00 0.00 C
|
| 149 |
+
ATOM 148 OG1 THR A 20 2.209 31.926 1.372 1.00 0.00 O
|
| 150 |
+
ATOM 149 N ILE A 21 6.454 31.210 2.502 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ILE A 21 7.873 31.445 2.748 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ILE A 21 8.702 30.358 2.068 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ILE A 21 8.185 31.490 4.261 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ILE A 21 9.709 30.651 1.420 1.00 0.00 O
|
| 155 |
+
ATOM 154 CG1 ILE A 21 7.540 32.723 4.904 1.00 0.00 C
|
| 156 |
+
ATOM 155 CG2 ILE A 21 9.697 31.473 4.502 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD1 ILE A 21 7.445 32.653 6.421 1.00 0.00 C
|
| 158 |
+
ATOM 157 N ALA A 22 8.270 29.106 2.197 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA ALA A 22 8.993 27.974 1.622 1.00 0.00 C
|
| 160 |
+
ATOM 159 C ALA A 22 9.139 28.127 0.110 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB ALA A 22 8.281 26.665 1.954 1.00 0.00 C
|
| 162 |
+
ATOM 161 O ALA A 22 10.212 27.876 -0.445 1.00 0.00 O
|
| 163 |
+
ATOM 162 N ARG A 23 8.086 28.566 -0.516 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA ARG A 23 8.118 28.758 -1.962 1.00 0.00 C
|
| 165 |
+
ATOM 164 C ARG A 23 9.109 29.852 -2.346 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB ARG A 23 6.724 29.106 -2.489 1.00 0.00 C
|
| 167 |
+
ATOM 166 O ARG A 23 9.870 29.698 -3.304 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG ARG A 23 6.625 29.114 -4.007 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD ARG A 23 5.206 29.407 -4.477 1.00 0.00 C
|
| 170 |
+
ATOM 169 NE ARG A 23 4.293 28.314 -4.150 1.00 0.00 N
|
| 171 |
+
ATOM 170 NH1 ARG A 23 2.453 29.673 -3.830 1.00 0.00 N
|
| 172 |
+
ATOM 171 NH2 ARG A 23 2.267 27.403 -3.567 1.00 0.00 N
|
| 173 |
+
ATOM 172 CZ ARG A 23 3.007 28.466 -3.850 1.00 0.00 C
|
| 174 |
+
ATOM 173 N GLU A 24 9.058 30.899 -1.632 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA GLU A 24 9.965 32.006 -1.922 1.00 0.00 C
|
| 176 |
+
ATOM 175 C GLU A 24 11.421 31.589 -1.737 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB GLU A 24 9.645 33.210 -1.034 1.00 0.00 C
|
| 178 |
+
ATOM 177 O GLU A 24 12.283 31.947 -2.543 1.00 0.00 O
|
| 179 |
+
ATOM 178 CG GLU A 24 8.315 33.877 -1.356 1.00 0.00 C
|
| 180 |
+
ATOM 179 CD GLU A 24 8.201 34.317 -2.807 1.00 0.00 C
|
| 181 |
+
ATOM 180 OE1 GLU A 24 9.167 34.909 -3.339 1.00 0.00 O
|
| 182 |
+
ATOM 181 OE2 GLU A 24 7.136 34.070 -3.416 1.00 0.00 O
|
| 183 |
+
ATOM 182 N LEU A 25 11.703 30.829 -0.698 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LEU A 25 13.062 30.357 -0.457 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LEU A 25 13.482 29.347 -1.520 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LEU A 25 13.173 29.728 0.934 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LEU A 25 14.611 29.392 -2.014 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LEU A 25 13.108 30.690 2.121 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD1 LEU A 25 13.150 29.916 3.434 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD2 LEU A 25 14.250 31.700 2.052 1.00 0.00 C
|
| 191 |
+
ATOM 190 N ALA A 26 12.614 28.463 -1.856 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ALA A 26 12.917 27.479 -2.892 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ALA A 26 13.226 28.160 -4.222 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ALA A 26 11.753 26.504 -3.055 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ALA A 26 14.171 27.778 -4.916 1.00 0.00 O
|
| 196 |
+
ATOM 195 N ASP A 27 12.471 29.179 -4.529 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASP A 27 12.687 29.945 -5.752 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASP A 27 14.051 30.632 -5.735 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASP A 27 11.578 30.981 -5.940 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASP A 27 14.614 30.932 -6.790 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASP A 27 10.257 30.365 -6.367 1.00 0.00 C
|
| 202 |
+
ATOM 201 OD1 ASP A 27 10.225 29.161 -6.702 1.00 0.00 O
|
| 203 |
+
ATOM 202 OD2 ASP A 27 9.239 31.090 -6.370 1.00 0.00 O
|
| 204 |
+
ATOM 203 N ALA A 28 14.538 30.818 -4.601 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA ALA A 28 15.821 31.499 -4.454 1.00 0.00 C
|
| 206 |
+
ATOM 205 C ALA A 28 16.969 30.496 -4.379 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB ALA A 28 15.814 32.389 -3.214 1.00 0.00 C
|
| 208 |
+
ATOM 207 O ALA A 28 18.120 30.877 -4.154 1.00 0.00 O
|
| 209 |
+
ATOM 208 N GLY A 29 16.677 29.142 -4.439 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA GLY A 29 17.732 28.150 -4.560 1.00 0.00 C
|
| 211 |
+
ATOM 210 C GLY A 29 17.946 27.349 -3.289 1.00 0.00 C
|
| 212 |
+
ATOM 211 O GLY A 29 18.850 26.515 -3.220 1.00 0.00 O
|
| 213 |
+
ATOM 212 N TYR A 30 17.136 27.636 -2.230 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA TYR A 30 17.233 26.836 -1.014 1.00 0.00 C
|
| 215 |
+
ATOM 214 C TYR A 30 16.603 25.462 -1.214 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB TYR A 30 16.558 27.553 0.158 1.00 0.00 C
|
| 217 |
+
ATOM 216 O TYR A 30 15.623 25.323 -1.949 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG TYR A 30 17.376 28.687 0.727 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 TYR A 30 18.044 28.548 1.942 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD2 TYR A 30 17.483 29.899 0.053 1.00 0.00 C
|
| 221 |
+
ATOM 220 CE1 TYR A 30 18.798 29.591 2.472 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE2 TYR A 30 18.233 30.947 0.573 1.00 0.00 C
|
| 223 |
+
ATOM 222 OH TYR A 30 19.631 31.819 2.300 1.00 0.00 O
|
| 224 |
+
ATOM 223 CZ TYR A 30 18.887 30.784 1.781 1.00 0.00 C
|
| 225 |
+
ATOM 224 N GLU A 31 17.199 24.492 -0.638 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA GLU A 31 16.500 23.254 -0.306 1.00 0.00 C
|
| 227 |
+
ATOM 226 C GLU A 31 15.694 23.402 0.982 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB GLU A 31 17.492 22.094 -0.176 1.00 0.00 C
|
| 229 |
+
ATOM 228 O GLU A 31 16.266 23.520 2.067 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG GLU A 31 16.830 20.739 0.025 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD GLU A 31 17.826 19.616 0.266 1.00 0.00 C
|
| 232 |
+
ATOM 231 OE1 GLU A 31 19.013 19.767 -0.102 1.00 0.00 O
|
| 233 |
+
ATOM 232 OE2 GLU A 31 17.416 18.575 0.828 1.00 0.00 O
|
| 234 |
+
ATOM 233 N VAL A 32 14.341 23.393 0.852 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA VAL A 32 13.502 23.732 1.996 1.00 0.00 C
|
| 236 |
+
ATOM 235 C VAL A 32 12.856 22.468 2.557 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB VAL A 32 12.415 24.763 1.616 1.00 0.00 C
|
| 238 |
+
ATOM 237 O VAL A 32 12.235 21.699 1.818 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG1 VAL A 32 11.573 25.134 2.835 1.00 0.00 C
|
| 240 |
+
ATOM 239 CG2 VAL A 32 13.052 26.008 1.003 1.00 0.00 C
|
| 241 |
+
ATOM 240 N ASP A 33 13.074 22.223 3.764 1.00 0.00 N
|
| 242 |
+
ATOM 241 CA ASP A 33 12.380 21.223 4.570 1.00 0.00 C
|
| 243 |
+
ATOM 242 C ASP A 33 11.349 21.877 5.486 1.00 0.00 C
|
| 244 |
+
ATOM 243 CB ASP A 33 13.380 20.413 5.397 1.00 0.00 C
|
| 245 |
+
ATOM 244 O ASP A 33 11.708 22.599 6.419 1.00 0.00 O
|
| 246 |
+
ATOM 245 CG ASP A 33 12.753 19.201 6.065 1.00 0.00 C
|
| 247 |
+
ATOM 246 OD1 ASP A 33 11.509 19.083 6.071 1.00 0.00 O
|
| 248 |
+
ATOM 247 OD2 ASP A 33 13.511 18.358 6.592 1.00 0.00 O
|
| 249 |
+
ATOM 248 N SER A 34 10.073 21.665 5.243 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA SER A 34 8.979 22.247 6.013 1.00 0.00 C
|
| 251 |
+
ATOM 250 C SER A 34 8.220 21.177 6.791 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB SER A 34 8.017 23.001 5.093 1.00 0.00 C
|
| 253 |
+
ATOM 252 O SER A 34 7.812 20.162 6.223 1.00 0.00 O
|
| 254 |
+
ATOM 253 OG SER A 34 7.003 23.645 5.845 1.00 0.00 O
|
| 255 |
+
ATOM 254 N ARG A 35 8.055 21.389 8.027 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ARG A 35 7.483 20.364 8.894 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ARG A 35 6.471 20.967 9.861 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ARG A 35 8.584 19.641 9.670 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ARG A 35 6.620 22.114 10.288 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ARG A 35 9.691 19.079 8.792 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD ARG A 35 10.746 18.348 9.613 1.00 0.00 C
|
| 262 |
+
ATOM 261 NE ARG A 35 11.906 17.990 8.801 1.00 0.00 N
|
| 263 |
+
ATOM 262 NH1 ARG A 35 13.060 16.977 10.529 1.00 0.00 N
|
| 264 |
+
ATOM 263 NH2 ARG A 35 13.977 17.071 8.430 1.00 0.00 N
|
| 265 |
+
ATOM 264 CZ ARG A 35 12.978 17.346 9.255 1.00 0.00 C
|
| 266 |
+
ATOM 265 N ASP A 36 5.508 20.145 10.165 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA ASP A 36 4.601 20.424 11.274 1.00 0.00 C
|
| 268 |
+
ATOM 267 C ASP A 36 5.268 20.129 12.615 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB ASP A 36 3.316 19.605 11.134 1.00 0.00 C
|
| 270 |
+
ATOM 269 O ASP A 36 5.951 19.114 12.765 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG ASP A 36 2.205 20.086 12.051 1.00 0.00 C
|
| 272 |
+
ATOM 271 OD1 ASP A 36 2.329 19.944 13.286 1.00 0.00 O
|
| 273 |
+
ATOM 272 OD2 ASP A 36 1.195 20.609 11.533 1.00 0.00 O
|
| 274 |
+
ATOM 273 N ALA A 37 5.007 21.074 13.577 1.00 0.00 N
|
| 275 |
+
ATOM 274 CA ALA A 37 5.635 20.944 14.890 1.00 0.00 C
|
| 276 |
+
ATOM 275 C ALA A 37 5.258 19.621 15.549 1.00 0.00 C
|
| 277 |
+
ATOM 276 CB ALA A 37 5.240 22.114 15.787 1.00 0.00 C
|
| 278 |
+
ATOM 277 O ALA A 37 6.028 19.072 16.340 1.00 0.00 O
|
| 279 |
+
ATOM 278 N ALA A 38 4.099 19.066 15.243 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA ALA A 38 3.644 17.812 15.836 1.00 0.00 C
|
| 281 |
+
ATOM 280 C ALA A 38 4.480 16.635 15.342 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB ALA A 38 2.168 17.580 15.522 1.00 0.00 C
|
| 283 |
+
ATOM 282 O ALA A 38 4.430 15.544 15.915 1.00 0.00 O
|
| 284 |
+
ATOM 283 N SER A 39 5.277 16.849 14.277 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA SER A 39 5.938 15.721 13.630 1.00 0.00 C
|
| 286 |
+
ATOM 285 C SER A 39 7.447 15.764 13.848 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB SER A 39 5.633 15.707 12.131 1.00 0.00 C
|
| 288 |
+
ATOM 287 O SER A 39 8.195 15.027 13.203 1.00 0.00 O
|
| 289 |
+
ATOM 288 OG SER A 39 6.217 16.828 11.488 1.00 0.00 O
|
| 290 |
+
ATOM 289 N VAL A 40 7.910 16.646 14.730 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA VAL A 40 9.356 16.790 14.868 1.00 0.00 C
|
| 292 |
+
ATOM 291 C VAL A 40 9.782 16.398 16.281 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB VAL A 40 9.814 18.232 14.553 1.00 0.00 C
|
| 294 |
+
ATOM 293 O VAL A 40 8.985 16.468 17.219 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG1 VAL A 40 9.463 18.608 13.115 1.00 0.00 C
|
| 296 |
+
ATOM 295 CG2 VAL A 40 9.184 19.218 15.536 1.00 0.00 C
|
| 297 |
+
ATOM 296 N GLU A 41 10.998 15.921 16.359 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA GLU A 41 11.727 15.773 17.614 1.00 0.00 C
|
| 299 |
+
ATOM 298 C GLU A 41 12.822 16.828 17.745 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB GLU A 41 12.333 14.371 17.722 1.00 0.00 C
|
| 301 |
+
ATOM 300 O GLU A 41 13.477 17.175 16.760 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG GLU A 41 11.300 13.254 17.718 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD GLU A 41 10.479 13.189 18.995 1.00 0.00 C
|
| 304 |
+
ATOM 303 OE1 GLU A 41 11.040 13.424 20.090 1.00 0.00 O
|
| 305 |
+
ATOM 304 OE2 GLU A 41 9.264 12.901 18.902 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ALA A 42 12.968 17.318 18.945 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ALA A 42 13.834 18.472 19.173 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ALA A 42 15.304 18.093 19.013 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ALA A 42 13.587 19.057 20.561 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ALA A 42 16.119 18.911 18.578 1.00 0.00 O
|
| 311 |
+
ATOM 310 N GLY A 43 15.750 16.949 19.319 1.00 0.00 N
|
| 312 |
+
ATOM 311 CA GLY A 43 17.155 16.576 19.307 1.00 0.00 C
|
| 313 |
+
ATOM 312 C GLY A 43 17.841 16.872 17.987 1.00 0.00 C
|
| 314 |
+
ATOM 313 O GLY A 43 17.458 16.332 16.948 1.00 0.00 O
|
| 315 |
+
ATOM 314 N GLY A 44 18.758 17.738 18.044 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA GLY A 44 19.571 18.068 16.885 1.00 0.00 C
|
| 317 |
+
ATOM 316 C GLY A 44 18.757 18.561 15.704 1.00 0.00 C
|
| 318 |
+
ATOM 317 O GLY A 44 19.211 18.498 14.560 1.00 0.00 O
|
| 319 |
+
ATOM 318 N LEU A 45 17.639 19.059 15.871 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA LEU A 45 16.689 19.415 14.824 1.00 0.00 C
|
| 321 |
+
ATOM 320 C LEU A 45 17.275 20.472 13.894 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB LEU A 45 15.382 19.925 15.436 1.00 0.00 C
|
| 323 |
+
ATOM 322 O LEU A 45 17.013 20.460 12.689 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG LEU A 45 14.284 20.332 14.451 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD1 LEU A 45 13.847 19.130 13.620 1.00 0.00 C
|
| 326 |
+
ATOM 325 CD2 LEU A 45 13.096 20.936 15.192 1.00 0.00 C
|
| 327 |
+
ATOM 326 N PHE A 46 18.096 21.313 14.397 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA PHE A 46 18.605 22.429 13.611 1.00 0.00 C
|
| 329 |
+
ATOM 328 C PHE A 46 19.865 22.027 12.852 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB PHE A 46 18.896 23.635 14.510 1.00 0.00 C
|
| 331 |
+
ATOM 330 O PHE A 46 20.323 22.754 11.968 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG PHE A 46 17.660 24.293 15.060 1.00 0.00 C
|
| 333 |
+
ATOM 332 CD1 PHE A 46 16.406 23.727 14.861 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD2 PHE A 46 17.751 25.481 15.775 1.00 0.00 C
|
| 335 |
+
ATOM 334 CE1 PHE A 46 15.261 24.335 15.368 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE2 PHE A 46 16.610 26.093 16.285 1.00 0.00 C
|
| 337 |
+
ATOM 336 CZ PHE A 46 15.365 25.520 16.080 1.00 0.00 C
|
| 338 |
+
ATOM 337 N GLU A 47 20.460 20.929 13.230 1.00 0.00 N
|
| 339 |
+
ATOM 338 CA GLU A 47 21.741 20.505 12.675 1.00 0.00 C
|
| 340 |
+
ATOM 339 C GLU A 47 21.628 20.218 11.180 1.00 0.00 C
|
| 341 |
+
ATOM 340 CB GLU A 47 22.263 19.268 13.410 1.00 0.00 C
|
| 342 |
+
ATOM 341 O GLU A 47 20.676 19.574 10.737 1.00 0.00 O
|
| 343 |
+
ATOM 342 CG GLU A 47 22.577 19.512 14.879 1.00 0.00 C
|
| 344 |
+
ATOM 343 CD GLU A 47 23.092 18.274 15.597 1.00 0.00 C
|
| 345 |
+
ATOM 344 OE1 GLU A 47 23.357 17.250 14.926 1.00 0.00 O
|
| 346 |
+
ATOM 345 OE2 GLU A 47 23.231 18.328 16.839 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 48 22.614 20.801 10.434 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 48 22.682 20.547 9.004 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 48 21.948 21.587 8.178 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 48 21.977 21.543 6.947 1.00 0.00 O
|
| 351 |
+
ATOM 350 N PHE A 49 21.264 22.504 8.897 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 49 20.549 23.551 8.178 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 49 21.286 24.881 8.282 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 49 19.123 23.698 8.717 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 49 21.841 25.209 9.333 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 49 18.254 22.494 8.472 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 49 17.662 22.288 7.232 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 49 18.029 21.567 9.482 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 49 16.857 21.174 7.002 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 49 17.227 20.452 9.260 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 49 16.640 20.258 8.019 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 50 21.252 25.696 7.193 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 50 21.865 27.019 7.126 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 50 20.938 28.084 7.710 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 50 22.227 27.371 5.683 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 50 21.400 29.122 8.189 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 50 23.172 26.367 5.046 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 50 24.311 26.207 5.536 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 50 22.775 25.733 4.045 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 51 19.684 27.852 7.651 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 51 18.624 28.754 8.090 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 51 17.467 27.974 8.704 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 51 18.120 29.600 6.918 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 51 17.043 26.951 8.159 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 51 16.917 30.500 7.199 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 51 17.270 31.540 8.258 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 51 16.442 31.175 5.918 1.00 0.00 C
|
| 378 |
+
ATOM 377 N VAL A 52 17.013 28.478 9.844 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA VAL A 52 15.879 27.858 10.522 1.00 0.00 C
|
| 380 |
+
ATOM 379 C VAL A 52 14.796 28.904 10.780 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB VAL A 52 16.305 27.194 11.851 1.00 0.00 C
|
| 382 |
+
ATOM 381 O VAL A 52 15.074 29.971 11.332 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 VAL A 52 15.099 26.581 12.560 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 VAL A 52 17.375 26.134 11.597 1.00 0.00 C
|
| 385 |
+
ATOM 384 N LEU A 53 13.585 28.609 10.382 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA LEU A 53 12.424 29.464 10.595 1.00 0.00 C
|
| 387 |
+
ATOM 386 C LEU A 53 11.376 28.755 11.446 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB LEU A 53 11.812 29.880 9.254 1.00 0.00 C
|
| 389 |
+
ATOM 388 O LEU A 53 10.977 27.629 11.139 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG LEU A 53 12.779 30.446 8.214 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD1 LEU A 53 12.051 30.708 6.900 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD2 LEU A 53 13.437 31.720 8.730 1.00 0.00 C
|
| 393 |
+
ATOM 392 N LEU A 54 10.957 29.427 12.461 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 54 9.944 28.868 13.351 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 54 8.674 29.711 13.326 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 54 10.480 28.772 14.781 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 54 8.727 30.927 13.528 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 54 11.728 27.912 14.981 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 54 12.104 27.858 16.459 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 54 11.505 26.508 14.429 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLY A 55 7.577 29.059 13.090 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLY A 55 6.283 29.719 13.028 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLY A 55 5.296 29.196 14.055 1.00 0.00 C
|
| 404 |
+
ATOM 403 O GLY A 55 5.112 27.984 14.184 1.00 0.00 O
|
| 405 |
+
ATOM 404 N CYS A 56 4.647 30.072 14.725 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA CYS A 56 3.677 29.630 15.722 1.00 0.00 C
|
| 407 |
+
ATOM 406 C CYS A 56 2.565 30.657 15.893 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB CYS A 56 4.365 29.380 17.064 1.00 0.00 C
|
| 409 |
+
ATOM 408 O CYS A 56 2.833 31.830 16.159 1.00 0.00 O
|
| 410 |
+
ATOM 409 SG CYS A 56 3.281 28.652 18.312 1.00 0.00 S
|
| 411 |
+
ATOM 410 N SER A 57 1.346 30.250 15.766 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA SER A 57 0.234 31.148 16.061 1.00 0.00 C
|
| 413 |
+
ATOM 412 C SER A 57 0.104 31.394 17.560 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB SER A 57 -1.076 30.575 15.515 1.00 0.00 C
|
| 415 |
+
ATOM 414 O SER A 57 0.568 30.588 18.370 1.00 0.00 O
|
| 416 |
+
ATOM 415 OG SER A 57 -1.293 29.262 16.003 1.00 0.00 O
|
| 417 |
+
ATOM 416 N THR A 58 -0.433 32.509 17.872 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA THR A 58 -0.675 32.875 19.263 1.00 0.00 C
|
| 419 |
+
ATOM 418 C THR A 58 -2.145 32.684 19.624 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB THR A 58 -0.261 34.332 19.539 1.00 0.00 C
|
| 421 |
+
ATOM 420 O THR A 58 -3.032 33.146 18.902 1.00 0.00 O
|
| 422 |
+
ATOM 421 CG2 THR A 58 -0.482 34.700 21.002 1.00 0.00 C
|
| 423 |
+
ATOM 422 OG1 THR A 58 1.126 34.496 19.221 1.00 0.00 O
|
| 424 |
+
ATOM 423 N TRP A 59 -2.208 31.943 20.512 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA TRP A 59 -3.543 31.820 21.088 1.00 0.00 C
|
| 426 |
+
ATOM 425 C TRP A 59 -3.614 32.502 22.449 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB TRP A 59 -3.937 30.347 21.220 1.00 0.00 C
|
| 428 |
+
ATOM 427 O TRP A 59 -2.587 32.715 23.098 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG TRP A 59 -4.087 29.635 19.909 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD1 TRP A 59 -3.121 28.951 19.227 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD2 TRP A 59 -5.277 29.544 19.118 1.00 0.00 C
|
| 432 |
+
ATOM 431 CE2 TRP A 59 -4.958 28.788 17.969 1.00 0.00 C
|
| 433 |
+
ATOM 432 CE3 TRP A 59 -6.583 30.029 19.271 1.00 0.00 C
|
| 434 |
+
ATOM 433 NE1 TRP A 59 -3.637 28.438 18.060 1.00 0.00 N
|
| 435 |
+
ATOM 434 CH2 TRP A 59 -7.170 28.990 17.150 1.00 0.00 C
|
| 436 |
+
ATOM 435 CZ2 TRP A 59 -5.899 28.505 16.977 1.00 0.00 C
|
| 437 |
+
ATOM 436 CZ3 TRP A 59 -7.519 29.745 18.282 1.00 0.00 C
|
| 438 |
+
ATOM 437 N LEU A 60 -4.594 33.024 22.657 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA LEU A 60 -4.729 33.767 23.905 1.00 0.00 C
|
| 440 |
+
ATOM 439 C LEU A 60 -5.882 33.223 24.740 1.00 0.00 C
|
| 441 |
+
ATOM 440 CB LEU A 60 -4.948 35.256 23.620 1.00 0.00 C
|
| 442 |
+
ATOM 441 O LEU A 60 -6.925 32.848 24.197 1.00 0.00 O
|
| 443 |
+
ATOM 442 CG LEU A 60 -3.800 35.988 22.923 1.00 0.00 C
|
| 444 |
+
ATOM 443 CD1 LEU A 60 -4.334 37.176 22.129 1.00 0.00 C
|
| 445 |
+
ATOM 444 CD2 LEU A 60 -2.759 36.444 23.940 1.00 0.00 C
|
| 446 |
+
ATOM 445 N ASP A 61 -5.436 33.167 26.073 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA ASP A 61 -6.309 33.376 27.224 1.00 0.00 C
|
| 448 |
+
ATOM 447 C ASP A 61 -5.844 34.571 28.056 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB ASP A 61 -6.360 32.119 28.094 1.00 0.00 C
|
| 450 |
+
ATOM 449 O ASP A 61 -5.554 35.638 27.511 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG ASP A 61 -7.561 32.090 29.023 1.00 0.00 C
|
| 452 |
+
ATOM 451 OD1 ASP A 61 -8.328 33.075 29.059 1.00 0.00 O
|
| 453 |
+
ATOM 452 OD2 ASP A 61 -7.739 31.074 29.729 1.00 0.00 O
|
| 454 |
+
ATOM 453 N ASP A 62 -5.597 34.416 29.207 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA ASP A 62 -5.079 35.290 30.255 1.00 0.00 C
|
| 456 |
+
ATOM 455 C ASP A 62 -3.574 35.496 30.105 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB ASP A 62 -5.396 34.717 31.637 1.00 0.00 C
|
| 458 |
+
ATOM 457 O ASP A 62 -2.986 36.339 30.786 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG ASP A 62 -6.879 34.733 31.961 1.00 0.00 C
|
| 460 |
+
ATOM 459 OD1 ASP A 62 -7.637 35.484 31.310 1.00 0.00 O
|
| 461 |
+
ATOM 460 OD2 ASP A 62 -7.294 33.991 32.877 1.00 0.00 O
|
| 462 |
+
ATOM 461 N SER A 63 -2.958 34.769 29.092 1.00 0.00 N
|
| 463 |
+
ATOM 462 CA SER A 63 -1.509 34.799 28.932 1.00 0.00 C
|
| 464 |
+
ATOM 463 C SER A 63 -1.098 34.360 27.531 1.00 0.00 C
|
| 465 |
+
ATOM 464 CB SER A 63 -0.835 33.904 29.974 1.00 0.00 C
|
| 466 |
+
ATOM 465 O SER A 63 -1.942 33.951 26.731 1.00 0.00 O
|
| 467 |
+
ATOM 466 OG SER A 63 -1.114 32.538 29.719 1.00 0.00 O
|
| 468 |
+
ATOM 467 N ILE A 64 0.093 34.593 27.148 1.00 0.00 N
|
| 469 |
+
ATOM 468 CA ILE A 64 0.595 34.133 25.858 1.00 0.00 C
|
| 470 |
+
ATOM 469 C ILE A 64 0.519 32.610 25.787 1.00 0.00 C
|
| 471 |
+
ATOM 470 CB ILE A 64 2.044 34.609 25.612 1.00 0.00 C
|
| 472 |
+
ATOM 471 O ILE A 64 1.037 31.915 26.666 1.00 0.00 O
|
| 473 |
+
ATOM 472 CG1 ILE A 64 2.107 36.141 25.592 1.00 0.00 C
|
| 474 |
+
ATOM 473 CG2 ILE A 64 2.594 34.021 24.309 1.00 0.00 C
|
| 475 |
+
ATOM 474 CD1 ILE A 64 3.520 36.704 25.681 1.00 0.00 C
|
| 476 |
+
ATOM 475 N GLU A 65 -0.126 32.157 24.743 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA GLU A 65 -0.154 30.710 24.561 1.00 0.00 C
|
| 478 |
+
ATOM 477 C GLU A 65 0.319 30.321 23.162 1.00 0.00 C
|
| 479 |
+
ATOM 478 CB GLU A 65 -1.561 30.162 24.811 1.00 0.00 C
|
| 480 |
+
ATOM 479 O GLU A 65 -0.189 30.837 22.164 1.00 0.00 O
|
| 481 |
+
ATOM 480 CG GLU A 65 -2.027 30.300 26.253 1.00 0.00 C
|
| 482 |
+
ATOM 481 CD GLU A 65 -3.359 29.618 26.521 1.00 0.00 C
|
| 483 |
+
ATOM 482 OE1 GLU A 65 -3.927 29.007 25.588 1.00 0.00 O
|
| 484 |
+
ATOM 483 OE2 GLU A 65 -3.837 29.693 27.676 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LEU A 66 1.232 29.512 23.188 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LEU A 66 1.692 28.893 21.949 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LEU A 66 0.694 27.849 21.461 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LEU A 66 3.066 28.247 22.152 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LEU A 66 -0.103 27.329 22.246 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LEU A 66 4.248 29.204 22.305 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD1 LEU A 66 4.462 29.553 23.774 1.00 0.00 C
|
| 492 |
+
ATOM 491 CD2 LEU A 66 5.511 28.593 21.707 1.00 0.00 C
|
| 493 |
+
ATOM 492 N GLN A 67 0.625 27.679 20.122 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA GLN A 67 -0.147 26.577 19.555 1.00 0.00 C
|
| 495 |
+
ATOM 494 C GLN A 67 0.278 25.240 20.157 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB GLN A 67 0.006 26.539 18.034 1.00 0.00 C
|
| 497 |
+
ATOM 496 O GLN A 67 1.472 24.981 20.324 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG GLN A 67 -0.987 25.618 17.338 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD GLN A 67 -0.513 24.178 17.284 1.00 0.00 C
|
| 500 |
+
ATOM 499 NE2 GLN A 67 -1.457 23.245 17.231 1.00 0.00 N
|
| 501 |
+
ATOM 500 OE1 GLN A 67 0.692 23.907 17.289 1.00 0.00 O
|
| 502 |
+
ATOM 501 N ASP A 68 -0.675 24.395 20.485 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 68 -0.468 23.218 21.323 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 68 0.616 22.312 20.741 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 68 -1.775 22.437 21.483 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 68 1.451 21.784 21.477 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 68 -2.737 23.088 22.462 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 68 -2.331 24.020 23.188 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 68 -3.911 22.661 22.509 1.00 0.00 O
|
| 510 |
+
ATOM 509 N ASP A 69 0.638 22.126 19.541 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA ASP A 69 1.573 21.190 18.925 1.00 0.00 C
|
| 512 |
+
ATOM 511 C ASP A 69 2.988 21.762 18.900 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB ASP A 69 1.123 20.839 17.505 1.00 0.00 C
|
| 514 |
+
ATOM 513 O ASP A 69 3.948 21.046 18.609 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG ASP A 69 -0.136 19.990 17.475 1.00 0.00 C
|
| 516 |
+
ATOM 515 OD1 ASP A 69 -0.406 19.265 18.456 1.00 0.00 O
|
| 517 |
+
ATOM 516 OD2 ASP A 69 -0.863 20.046 16.460 1.00 0.00 O
|
| 518 |
+
ATOM 517 N PHE A 70 3.087 23.049 19.131 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA PHE A 70 4.406 23.670 19.112 1.00 0.00 C
|
| 520 |
+
ATOM 519 C PHE A 70 5.053 23.610 20.491 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB PHE A 70 4.311 25.125 18.641 1.00 0.00 C
|
| 522 |
+
ATOM 521 O PHE A 70 6.278 23.674 20.612 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG PHE A 70 5.599 25.670 18.089 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD1 PHE A 70 6.572 26.186 18.937 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD2 PHE A 70 5.840 25.667 16.721 1.00 0.00 C
|
| 526 |
+
ATOM 525 CE1 PHE A 70 7.766 26.691 18.429 1.00 0.00 C
|
| 527 |
+
ATOM 526 CE2 PHE A 70 7.030 26.171 16.206 1.00 0.00 C
|
| 528 |
+
ATOM 527 CZ PHE A 70 7.992 26.683 17.062 1.00 0.00 C
|
| 529 |
+
ATOM 528 N ILE A 71 4.301 23.370 21.577 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA ILE A 71 4.738 23.488 22.965 1.00 0.00 C
|
| 531 |
+
ATOM 530 C ILE A 71 5.854 22.483 23.241 1.00 0.00 C
|
| 532 |
+
ATOM 531 CB ILE A 71 3.565 23.270 23.946 1.00 0.00 C
|
| 533 |
+
ATOM 532 O ILE A 71 6.875 22.829 23.838 1.00 0.00 O
|
| 534 |
+
ATOM 533 CG1 ILE A 71 2.580 24.442 23.870 1.00 0.00 C
|
| 535 |
+
ATOM 534 CG2 ILE A 71 4.085 23.083 25.375 1.00 0.00 C
|
| 536 |
+
ATOM 535 CD1 ILE A 71 1.303 24.230 24.671 1.00 0.00 C
|
| 537 |
+
ATOM 536 N PRO A 72 5.716 21.246 22.774 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA PRO A 72 6.818 20.322 23.054 1.00 0.00 C
|
| 539 |
+
ATOM 538 C PRO A 72 8.145 20.789 22.461 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB PRO A 72 6.357 19.016 22.400 1.00 0.00 C
|
| 541 |
+
ATOM 540 O PRO A 72 9.191 20.662 23.104 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG PRO A 72 4.864 19.070 22.451 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD PRO A 72 4.428 20.484 22.191 1.00 0.00 C
|
| 544 |
+
ATOM 543 N LEU A 73 8.161 21.259 21.217 1.00 0.00 N
|
| 545 |
+
ATOM 544 CA LEU A 73 9.376 21.814 20.630 1.00 0.00 C
|
| 546 |
+
ATOM 545 C LEU A 73 9.865 23.017 21.429 1.00 0.00 C
|
| 547 |
+
ATOM 546 CB LEU A 73 9.130 22.220 19.173 1.00 0.00 C
|
| 548 |
+
ATOM 547 O LEU A 73 11.052 23.114 21.749 1.00 0.00 O
|
| 549 |
+
ATOM 548 CG LEU A 73 10.294 22.905 18.455 1.00 0.00 C
|
| 550 |
+
ATOM 549 CD1 LEU A 73 11.504 21.977 18.403 1.00 0.00 C
|
| 551 |
+
ATOM 550 CD2 LEU A 73 9.880 23.332 17.052 1.00 0.00 C
|
| 552 |
+
ATOM 551 N PHE A 74 8.975 23.928 21.806 1.00 0.00 N
|
| 553 |
+
ATOM 552 CA PHE A 74 9.348 25.107 22.580 1.00 0.00 C
|
| 554 |
+
ATOM 553 C PHE A 74 10.027 24.707 23.883 1.00 0.00 C
|
| 555 |
+
ATOM 554 CB PHE A 74 8.116 25.969 22.873 1.00 0.00 C
|
| 556 |
+
ATOM 555 O PHE A 74 11.072 25.257 24.239 1.00 0.00 O
|
| 557 |
+
ATOM 556 CG PHE A 74 8.410 27.180 23.717 1.00 0.00 C
|
| 558 |
+
ATOM 557 CD1 PHE A 74 8.933 28.334 23.146 1.00 0.00 C
|
| 559 |
+
ATOM 558 CD2 PHE A 74 8.162 27.165 25.084 1.00 0.00 C
|
| 560 |
+
ATOM 559 CE1 PHE A 74 9.207 29.455 23.925 1.00 0.00 C
|
| 561 |
+
ATOM 560 CE2 PHE A 74 8.431 28.282 25.869 1.00 0.00 C
|
| 562 |
+
ATOM 561 CZ PHE A 74 8.955 29.426 25.288 1.00 0.00 C
|
| 563 |
+
ATOM 562 N ASP A 75 9.488 23.694 24.540 1.00 0.00 N
|
| 564 |
+
ATOM 563 CA ASP A 75 9.980 23.250 25.840 1.00 0.00 C
|
| 565 |
+
ATOM 564 C ASP A 75 11.349 22.588 25.712 1.00 0.00 C
|
| 566 |
+
ATOM 565 CB ASP A 75 8.986 22.283 26.488 1.00 0.00 C
|
| 567 |
+
ATOM 566 O ASP A 75 12.082 22.471 26.696 1.00 0.00 O
|
| 568 |
+
ATOM 567 CG ASP A 75 7.731 22.972 26.991 1.00 0.00 C
|
| 569 |
+
ATOM 568 OD1 ASP A 75 7.721 24.217 27.104 1.00 0.00 O
|
| 570 |
+
ATOM 569 OD2 ASP A 75 6.742 22.264 27.281 1.00 0.00 O
|
| 571 |
+
ATOM 570 N SER A 76 11.678 22.224 24.522 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA SER A 76 12.906 21.456 24.345 1.00 0.00 C
|
| 573 |
+
ATOM 572 C SER A 76 13.843 22.135 23.351 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB SER A 76 12.588 20.038 23.871 1.00 0.00 C
|
| 575 |
+
ATOM 574 O SER A 76 14.689 21.479 22.740 1.00 0.00 O
|
| 576 |
+
ATOM 575 OG SER A 76 11.813 19.347 24.835 1.00 0.00 O
|
| 577 |
+
ATOM 576 N LEU A 77 13.672 23.393 23.127 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA LEU A 77 14.483 24.097 22.139 1.00 0.00 C
|
| 579 |
+
ATOM 578 C LEU A 77 15.968 23.957 22.457 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB LEU A 77 14.097 25.577 22.083 1.00 0.00 C
|
| 581 |
+
ATOM 580 O LEU A 77 16.806 23.988 21.553 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG LEU A 77 12.890 25.931 21.213 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD1 LEU A 77 12.535 27.405 21.375 1.00 0.00 C
|
| 584 |
+
ATOM 583 CD2 LEU A 77 13.169 25.600 19.752 1.00 0.00 C
|
| 585 |
+
ATOM 584 N GLU A 78 16.345 23.790 23.703 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA GLU A 78 17.741 23.652 24.109 1.00 0.00 C
|
| 587 |
+
ATOM 586 C GLU A 78 18.362 22.386 23.526 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB GLU A 78 17.859 23.640 25.635 1.00 0.00 C
|
| 589 |
+
ATOM 588 O GLU A 78 19.588 22.259 23.469 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG GLU A 78 17.165 22.458 26.298 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD GLU A 78 15.706 22.728 26.627 1.00 0.00 C
|
| 592 |
+
ATOM 591 OE1 GLU A 78 15.119 23.676 26.058 1.00 0.00 O
|
| 593 |
+
ATOM 592 OE2 GLU A 78 15.144 21.986 27.465 1.00 0.00 O
|
| 594 |
+
ATOM 593 N GLU A 79 17.560 21.456 23.032 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA GLU A 79 18.038 20.188 22.489 1.00 0.00 C
|
| 596 |
+
ATOM 595 C GLU A 79 18.243 20.276 20.978 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB GLU A 79 17.061 19.058 22.822 1.00 0.00 C
|
| 598 |
+
ATOM 597 O GLU A 79 18.735 19.331 20.357 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG GLU A 79 16.874 18.827 24.314 1.00 0.00 C
|
| 600 |
+
ATOM 599 CD GLU A 79 15.794 17.805 24.633 1.00 0.00 C
|
| 601 |
+
ATOM 600 OE1 GLU A 79 15.342 17.092 23.709 1.00 0.00 O
|
| 602 |
+
ATOM 601 OE2 GLU A 79 15.396 17.719 25.816 1.00 0.00 O
|
| 603 |
+
ATOM 602 N THR A 80 17.924 21.378 20.326 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA THR A 80 17.791 21.438 18.875 1.00 0.00 C
|
| 605 |
+
ATOM 604 C THR A 80 19.148 21.680 18.217 1.00 0.00 C
|
| 606 |
+
ATOM 605 CB THR A 80 16.807 22.542 18.449 1.00 0.00 C
|
| 607 |
+
ATOM 606 O THR A 80 19.300 21.493 17.009 1.00 0.00 O
|
| 608 |
+
ATOM 607 CG2 THR A 80 15.402 22.257 18.969 1.00 0.00 C
|
| 609 |
+
ATOM 608 OG1 THR A 80 17.253 23.800 18.970 1.00 0.00 O
|
| 610 |
+
ATOM 609 N GLY A 81 20.164 22.181 19.013 1.00 0.00 N
|
| 611 |
+
ATOM 610 CA GLY A 81 21.401 22.679 18.435 1.00 0.00 C
|
| 612 |
+
ATOM 611 C GLY A 81 21.300 24.115 17.957 1.00 0.00 C
|
| 613 |
+
ATOM 612 O GLY A 81 21.879 24.475 16.930 1.00 0.00 O
|
| 614 |
+
ATOM 613 N ALA A 82 20.582 24.927 18.647 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA ALA A 82 20.263 26.294 18.245 1.00 0.00 C
|
| 616 |
+
ATOM 615 C ALA A 82 21.495 27.191 18.328 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB ALA A 82 19.140 26.855 19.113 1.00 0.00 C
|
| 618 |
+
ATOM 617 O ALA A 82 21.572 28.214 17.642 1.00 0.00 O
|
| 619 |
+
ATOM 618 N GLN A 83 22.423 26.963 19.131 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA GLN A 83 23.566 27.845 19.340 1.00 0.00 C
|
| 621 |
+
ATOM 620 C GLN A 83 24.258 28.171 18.020 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB GLN A 83 24.562 27.213 20.313 1.00 0.00 C
|
| 623 |
+
ATOM 622 O GLN A 83 24.637 27.267 17.272 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG GLN A 83 25.727 28.123 20.679 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD GLN A 83 26.562 27.576 21.821 1.00 0.00 C
|
| 626 |
+
ATOM 625 NE2 GLN A 83 27.481 28.392 22.328 1.00 0.00 N
|
| 627 |
+
ATOM 626 OE1 GLN A 83 26.384 26.429 22.245 1.00 0.00 O
|
| 628 |
+
ATOM 627 N GLY A 84 24.403 29.482 17.755 1.00 0.00 N
|
| 629 |
+
ATOM 628 CA GLY A 84 25.132 29.945 16.586 1.00 0.00 C
|
| 630 |
+
ATOM 629 C GLY A 84 24.347 29.798 15.297 1.00 0.00 C
|
| 631 |
+
ATOM 630 O GLY A 84 24.819 30.190 14.228 1.00 0.00 O
|
| 632 |
+
ATOM 631 N ARG A 85 23.163 29.227 15.388 1.00 0.00 N
|
| 633 |
+
ATOM 632 CA ARG A 85 22.360 29.036 14.184 1.00 0.00 C
|
| 634 |
+
ATOM 633 C ARG A 85 21.638 30.323 13.799 1.00 0.00 C
|
| 635 |
+
ATOM 634 CB ARG A 85 21.347 27.907 14.388 1.00 0.00 C
|
| 636 |
+
ATOM 635 O ARG A 85 21.263 31.115 14.666 1.00 0.00 O
|
| 637 |
+
ATOM 636 CG ARG A 85 21.981 26.544 14.610 1.00 0.00 C
|
| 638 |
+
ATOM 637 CD ARG A 85 22.771 26.083 13.393 1.00 0.00 C
|
| 639 |
+
ATOM 638 NE ARG A 85 23.324 24.746 13.584 1.00 0.00 N
|
| 640 |
+
ATOM 639 NH1 ARG A 85 24.372 24.661 11.527 1.00 0.00 N
|
| 641 |
+
ATOM 640 NH2 ARG A 85 24.524 22.886 12.970 1.00 0.00 N
|
| 642 |
+
ATOM 641 CZ ARG A 85 24.072 24.100 12.693 1.00 0.00 C
|
| 643 |
+
ATOM 642 N LYS A 86 21.457 30.519 12.538 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LYS A 86 20.667 31.622 12.000 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LYS A 86 19.179 31.281 11.998 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LYS A 86 21.125 31.972 10.585 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LYS A 86 18.756 30.327 11.344 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LYS A 86 22.544 32.518 10.511 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD LYS A 86 22.944 32.844 9.078 1.00 0.00 C
|
| 650 |
+
ATOM 649 CE LYS A 86 24.362 33.394 9.004 1.00 0.00 C
|
| 651 |
+
ATOM 650 NZ LYS A 86 24.776 33.668 7.595 1.00 0.00 N
|
| 652 |
+
ATOM 651 N VAL A 87 18.440 32.120 12.699 1.00 0.00 N
|
| 653 |
+
ATOM 652 CA VAL A 87 17.034 31.781 12.894 1.00 0.00 C
|
| 654 |
+
ATOM 653 C VAL A 87 16.169 33.021 12.680 1.00 0.00 C
|
| 655 |
+
ATOM 654 CB VAL A 87 16.782 31.191 14.299 1.00 0.00 C
|
| 656 |
+
ATOM 655 O VAL A 87 16.634 34.150 12.865 1.00 0.00 O
|
| 657 |
+
ATOM 656 CG1 VAL A 87 17.673 29.974 14.542 1.00 0.00 C
|
| 658 |
+
ATOM 657 CG2 VAL A 87 17.017 32.252 15.373 1.00 0.00 C
|
| 659 |
+
ATOM 658 N ALA A 88 14.976 32.871 12.290 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA ALA A 88 13.917 33.876 12.270 1.00 0.00 C
|
| 661 |
+
ATOM 660 C ALA A 88 12.570 33.260 12.639 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB ALA A 88 13.838 34.537 10.897 1.00 0.00 C
|
| 663 |
+
ATOM 662 O ALA A 88 12.380 32.048 12.518 1.00 0.00 O
|
| 664 |
+
ATOM 663 N CYS A 89 11.663 34.063 13.095 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA CYS A 89 10.381 33.565 13.579 1.00 0.00 C
|
| 666 |
+
ATOM 665 C CYS A 89 9.223 34.278 12.892 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB CYS A 89 10.275 33.744 15.094 1.00 0.00 C
|
| 668 |
+
ATOM 667 O CYS A 89 9.375 35.410 12.428 1.00 0.00 O
|
| 669 |
+
ATOM 668 SG CYS A 89 11.566 32.884 16.020 1.00 0.00 S
|
| 670 |
+
ATOM 669 N PHE A 90 8.118 33.643 12.810 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA PHE A 90 6.896 34.242 12.286 1.00 0.00 C
|
| 672 |
+
ATOM 671 C PHE A 90 5.670 33.678 12.993 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB PHE A 90 6.786 34.010 10.777 1.00 0.00 C
|
| 674 |
+
ATOM 673 O PHE A 90 5.733 32.602 13.592 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG PHE A 90 6.691 32.559 10.391 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD1 PHE A 90 7.840 31.807 10.174 1.00 0.00 C
|
| 677 |
+
ATOM 676 CD2 PHE A 90 5.454 31.946 10.245 1.00 0.00 C
|
| 678 |
+
ATOM 677 CE1 PHE A 90 7.757 30.464 9.818 1.00 0.00 C
|
| 679 |
+
ATOM 678 CE2 PHE A 90 5.363 30.604 9.889 1.00 0.00 C
|
| 680 |
+
ATOM 679 CZ PHE A 90 6.515 29.864 9.674 1.00 0.00 C
|
| 681 |
+
ATOM 680 N GLY A 91 4.564 34.421 12.975 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA GLY A 91 3.337 33.975 13.617 1.00 0.00 C
|
| 683 |
+
ATOM 682 C GLY A 91 2.108 34.728 13.144 1.00 0.00 C
|
| 684 |
+
ATOM 683 O GLY A 91 2.223 35.796 12.539 1.00 0.00 O
|
| 685 |
+
ATOM 684 N CYS A 92 1.044 34.156 13.383 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA CYS A 92 -0.272 34.734 13.129 1.00 0.00 C
|
| 687 |
+
ATOM 686 C CYS A 92 -1.016 34.990 14.433 1.00 0.00 C
|
| 688 |
+
ATOM 687 CB CYS A 92 -1.098 33.812 12.233 1.00 0.00 C
|
| 689 |
+
ATOM 688 O CYS A 92 -0.892 34.217 15.386 1.00 0.00 O
|
| 690 |
+
ATOM 689 SG CYS A 92 -0.350 33.506 10.617 1.00 0.00 S
|
| 691 |
+
ATOM 690 N GLY A 93 -1.662 36.050 14.459 1.00 0.00 N
|
| 692 |
+
ATOM 691 CA GLY A 93 -2.433 36.410 15.639 1.00 0.00 C
|
| 693 |
+
ATOM 692 C GLY A 93 -3.559 37.383 15.341 1.00 0.00 C
|
| 694 |
+
ATOM 693 O GLY A 93 -3.894 37.616 14.178 1.00 0.00 O
|
| 695 |
+
ATOM 694 N ASP A 94 -4.242 37.781 16.292 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA ASP A 94 -5.335 38.748 16.260 1.00 0.00 C
|
| 697 |
+
ATOM 696 C ASP A 94 -5.011 39.970 17.117 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB ASP A 94 -6.637 38.102 16.738 1.00 0.00 C
|
| 699 |
+
ATOM 698 O ASP A 94 -4.836 39.855 18.333 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG ASP A 94 -7.845 39.006 16.568 1.00 0.00 C
|
| 701 |
+
ATOM 700 OD1 ASP A 94 -7.677 40.243 16.504 1.00 0.00 O
|
| 702 |
+
ATOM 701 OD2 ASP A 94 -8.976 38.477 16.500 1.00 0.00 O
|
| 703 |
+
ATOM 702 N SER A 95 -4.984 41.148 16.526 1.00 0.00 N
|
| 704 |
+
ATOM 703 CA SER A 95 -4.492 42.359 17.176 1.00 0.00 C
|
| 705 |
+
ATOM 704 C SER A 95 -5.487 42.875 18.210 1.00 0.00 C
|
| 706 |
+
ATOM 705 CB SER A 95 -4.211 43.447 16.139 1.00 0.00 C
|
| 707 |
+
ATOM 706 O SER A 95 -5.166 43.768 18.997 1.00 0.00 O
|
| 708 |
+
ATOM 707 OG SER A 95 -5.387 43.768 15.417 1.00 0.00 O
|
| 709 |
+
ATOM 708 N SER A 96 -6.615 42.404 18.175 1.00 0.00 N
|
| 710 |
+
ATOM 709 CA SER A 96 -7.573 42.783 19.209 1.00 0.00 C
|
| 711 |
+
ATOM 710 C SER A 96 -7.177 42.211 20.566 1.00 0.00 C
|
| 712 |
+
ATOM 711 CB SER A 96 -8.979 42.309 18.838 1.00 0.00 C
|
| 713 |
+
ATOM 712 O SER A 96 -7.697 42.635 21.600 1.00 0.00 O
|
| 714 |
+
ATOM 713 OG SER A 96 -9.047 40.894 18.827 1.00 0.00 O
|
| 715 |
+
ATOM 714 N TYR A 97 -6.303 41.279 20.563 1.00 0.00 N
|
| 716 |
+
ATOM 715 CA TYR A 97 -5.814 40.706 21.811 1.00 0.00 C
|
| 717 |
+
ATOM 716 C TYR A 97 -4.550 41.418 22.280 1.00 0.00 C
|
| 718 |
+
ATOM 717 CB TYR A 97 -5.539 39.209 21.645 1.00 0.00 C
|
| 719 |
+
ATOM 718 O TYR A 97 -3.764 41.903 21.463 1.00 0.00 O
|
| 720 |
+
ATOM 719 CG TYR A 97 -6.775 38.394 21.351 1.00 0.00 C
|
| 721 |
+
ATOM 720 CD1 TYR A 97 -7.708 38.123 22.349 1.00 0.00 C
|
| 722 |
+
ATOM 721 CD2 TYR A 97 -7.011 37.892 20.076 1.00 0.00 C
|
| 723 |
+
ATOM 722 CE1 TYR A 97 -8.847 37.371 22.082 1.00 0.00 C
|
| 724 |
+
ATOM 723 CE2 TYR A 97 -8.146 37.138 19.798 1.00 0.00 C
|
| 725 |
+
ATOM 724 OH TYR A 97 -10.183 36.138 20.537 1.00 0.00 O
|
| 726 |
+
ATOM 725 CZ TYR A 97 -9.058 36.883 20.807 1.00 0.00 C
|
| 727 |
+
ATOM 726 N GLU A 98 -4.398 41.468 23.563 1.00 0.00 N
|
| 728 |
+
ATOM 727 CA GLU A 98 -3.313 42.217 24.190 1.00 0.00 C
|
| 729 |
+
ATOM 728 C GLU A 98 -1.951 41.681 23.757 1.00 0.00 C
|
| 730 |
+
ATOM 729 CB GLU A 98 -3.437 42.166 25.715 1.00 0.00 C
|
| 731 |
+
ATOM 730 O GLU A 98 -1.024 42.455 23.507 1.00 0.00 O
|
| 732 |
+
ATOM 731 CG GLU A 98 -2.355 42.948 26.446 1.00 0.00 C
|
| 733 |
+
ATOM 732 CD GLU A 98 -2.532 42.950 27.956 1.00 0.00 C
|
| 734 |
+
ATOM 733 OE1 GLU A 98 -3.488 42.314 28.455 1.00 0.00 O
|
| 735 |
+
ATOM 734 OE2 GLU A 98 -1.709 43.594 28.644 1.00 0.00 O
|
| 736 |
+
ATOM 735 N TYR A 99 -1.744 40.395 23.649 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA TYR A 99 -0.444 39.818 23.326 1.00 0.00 C
|
| 738 |
+
ATOM 737 C TYR A 99 -0.388 39.378 21.868 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB TYR A 99 -0.142 38.628 24.241 1.00 0.00 C
|
| 740 |
+
ATOM 739 O TYR A 99 -0.013 38.242 21.569 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG TYR A 99 -0.138 38.978 25.710 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD1 TYR A 99 0.881 39.754 26.259 1.00 0.00 C
|
| 743 |
+
ATOM 742 CD2 TYR A 99 -1.152 38.533 26.552 1.00 0.00 C
|
| 744 |
+
ATOM 743 CE1 TYR A 99 0.888 40.076 27.611 1.00 0.00 C
|
| 745 |
+
ATOM 744 CE2 TYR A 99 -1.154 38.849 27.905 1.00 0.00 C
|
| 746 |
+
ATOM 745 OH TYR A 99 -0.128 39.938 29.766 1.00 0.00 O
|
| 747 |
+
ATOM 746 CZ TYR A 99 -0.131 39.621 28.426 1.00 0.00 C
|
| 748 |
+
ATOM 747 N PHE A 100 -0.639 40.299 21.002 1.00 0.00 N
|
| 749 |
+
ATOM 748 CA PHE A 100 -0.631 40.045 19.567 1.00 0.00 C
|
| 750 |
+
ATOM 749 C PHE A 100 0.673 39.381 19.141 1.00 0.00 C
|
| 751 |
+
ATOM 750 CB PHE A 100 -0.835 41.349 18.788 1.00 0.00 C
|
| 752 |
+
ATOM 751 O PHE A 100 1.749 39.966 19.283 1.00 0.00 O
|
| 753 |
+
ATOM 752 CG PHE A 100 -0.721 41.190 17.297 1.00 0.00 C
|
| 754 |
+
ATOM 753 CD1 PHE A 100 -1.597 40.364 16.603 1.00 0.00 C
|
| 755 |
+
ATOM 754 CD2 PHE A 100 0.262 41.866 16.587 1.00 0.00 C
|
| 756 |
+
ATOM 755 CE1 PHE A 100 -1.495 40.214 15.222 1.00 0.00 C
|
| 757 |
+
ATOM 756 CE2 PHE A 100 0.372 41.722 15.207 1.00 0.00 C
|
| 758 |
+
ATOM 757 CZ PHE A 100 -0.508 40.895 14.526 1.00 0.00 C
|
| 759 |
+
ATOM 758 N CYS A 101 0.605 38.152 18.719 1.00 0.00 N
|
| 760 |
+
ATOM 759 CA CYS A 101 1.723 37.337 18.255 1.00 0.00 C
|
| 761 |
+
ATOM 760 C CYS A 101 2.802 37.231 19.326 1.00 0.00 C
|
| 762 |
+
ATOM 761 CB CYS A 101 2.318 37.924 16.975 1.00 0.00 C
|
| 763 |
+
ATOM 762 O CYS A 101 3.993 37.209 19.012 1.00 0.00 O
|
| 764 |
+
ATOM 763 SG CYS A 101 1.254 37.743 15.528 1.00 0.00 S
|
| 765 |
+
ATOM 764 N GLY A 102 2.358 37.113 20.584 1.00 0.00 N
|
| 766 |
+
ATOM 765 CA GLY A 102 3.246 36.938 21.723 1.00 0.00 C
|
| 767 |
+
ATOM 766 C GLY A 102 4.082 35.675 21.638 1.00 0.00 C
|
| 768 |
+
ATOM 767 O GLY A 102 5.150 35.590 22.248 1.00 0.00 O
|
| 769 |
+
ATOM 768 N ALA A 103 3.588 34.672 20.886 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA ALA A 103 4.364 33.454 20.669 1.00 0.00 C
|
| 771 |
+
ATOM 770 C ALA A 103 5.684 33.761 19.968 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB ALA A 103 3.555 32.447 19.855 1.00 0.00 C
|
| 773 |
+
ATOM 772 O ALA A 103 6.718 33.175 20.295 1.00 0.00 O
|
| 774 |
+
ATOM 773 N VAL A 104 5.667 34.701 18.995 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA VAL A 104 6.879 35.091 18.283 1.00 0.00 C
|
| 776 |
+
ATOM 775 C VAL A 104 7.908 35.633 19.271 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB VAL A 104 6.581 36.144 17.191 1.00 0.00 C
|
| 778 |
+
ATOM 777 O VAL A 104 9.071 35.221 19.255 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG1 VAL A 104 7.879 36.660 16.571 1.00 0.00 C
|
| 780 |
+
ATOM 779 CG2 VAL A 104 5.670 35.555 16.116 1.00 0.00 C
|
| 781 |
+
ATOM 780 N ASP A 105 7.496 36.503 20.181 1.00 0.00 N
|
| 782 |
+
ATOM 781 CA ASP A 105 8.397 37.080 21.173 1.00 0.00 C
|
| 783 |
+
ATOM 782 C ASP A 105 8.970 35.999 22.088 1.00 0.00 C
|
| 784 |
+
ATOM 783 CB ASP A 105 7.673 38.141 22.004 1.00 0.00 C
|
| 785 |
+
ATOM 784 O ASP A 105 10.170 35.994 22.375 1.00 0.00 O
|
| 786 |
+
ATOM 785 CG ASP A 105 7.247 39.346 21.184 1.00 0.00 C
|
| 787 |
+
ATOM 786 OD1 ASP A 105 7.937 39.688 20.198 1.00 0.00 O
|
| 788 |
+
ATOM 787 OD2 ASP A 105 6.214 39.962 21.528 1.00 0.00 O
|
| 789 |
+
ATOM 788 N ALA A 106 8.121 35.124 22.541 1.00 0.00 N
|
| 790 |
+
ATOM 789 CA ALA A 106 8.548 34.071 23.460 1.00 0.00 C
|
| 791 |
+
ATOM 790 C ALA A 106 9.589 33.164 22.810 1.00 0.00 C
|
| 792 |
+
ATOM 791 CB ALA A 106 7.346 33.251 23.923 1.00 0.00 C
|
| 793 |
+
ATOM 792 O ALA A 106 10.593 32.815 23.436 1.00 0.00 O
|
| 794 |
+
ATOM 793 N ILE A 107 9.355 32.788 21.564 1.00 0.00 N
|
| 795 |
+
ATOM 794 CA ILE A 107 10.268 31.906 20.844 1.00 0.00 C
|
| 796 |
+
ATOM 795 C ILE A 107 11.588 32.628 20.587 1.00 0.00 C
|
| 797 |
+
ATOM 796 CB ILE A 107 9.654 31.422 19.511 1.00 0.00 C
|
| 798 |
+
ATOM 797 O ILE A 107 12.663 32.070 20.819 1.00 0.00 O
|
| 799 |
+
ATOM 798 CG1 ILE A 107 8.401 30.580 19.776 1.00 0.00 C
|
| 800 |
+
ATOM 799 CG2 ILE A 107 10.684 30.631 18.698 1.00 0.00 C
|
| 801 |
+
ATOM 800 CD1 ILE A 107 7.508 30.399 18.556 1.00 0.00 C
|
| 802 |
+
ATOM 801 N GLU A 108 11.534 33.845 20.137 1.00 0.00 N
|
| 803 |
+
ATOM 802 CA GLU A 108 12.751 34.607 19.879 1.00 0.00 C
|
| 804 |
+
ATOM 803 C GLU A 108 13.581 34.769 21.150 1.00 0.00 C
|
| 805 |
+
ATOM 804 CB GLU A 108 12.412 35.981 19.294 1.00 0.00 C
|
| 806 |
+
ATOM 805 O GLU A 108 14.806 34.629 21.120 1.00 0.00 O
|
| 807 |
+
ATOM 806 CG GLU A 108 11.958 35.936 17.843 1.00 0.00 C
|
| 808 |
+
ATOM 807 CD GLU A 108 11.756 37.315 17.234 1.00 0.00 C
|
| 809 |
+
ATOM 808 OE1 GLU A 108 11.686 38.309 17.993 1.00 0.00 O
|
| 810 |
+
ATOM 809 OE2 GLU A 108 11.665 37.401 15.990 1.00 0.00 O
|
| 811 |
+
ATOM 810 N GLU A 109 12.893 35.132 22.258 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA GLU A 109 13.604 35.290 23.523 1.00 0.00 C
|
| 813 |
+
ATOM 812 C GLU A 109 14.335 34.006 23.909 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB GLU A 109 12.638 35.700 24.636 1.00 0.00 C
|
| 815 |
+
ATOM 814 O GLU A 109 15.504 34.044 24.295 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG GLU A 109 13.314 35.958 25.975 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD GLU A 109 12.341 36.356 27.073 1.00 0.00 C
|
| 818 |
+
ATOM 817 OE1 GLU A 109 11.132 36.508 26.786 1.00 0.00 O
|
| 819 |
+
ATOM 818 OE2 GLU A 109 12.791 36.517 28.229 1.00 0.00 O
|
| 820 |
+
ATOM 819 N LYS A 110 13.656 32.884 23.835 1.00 0.00 N
|
| 821 |
+
ATOM 820 CA LYS A 110 14.287 31.617 24.189 1.00 0.00 C
|
| 822 |
+
ATOM 821 C LYS A 110 15.452 31.302 23.254 1.00 0.00 C
|
| 823 |
+
ATOM 822 CB LYS A 110 13.266 30.479 24.155 1.00 0.00 C
|
| 824 |
+
ATOM 823 O LYS A 110 16.513 30.861 23.701 1.00 0.00 O
|
| 825 |
+
ATOM 824 CG LYS A 110 13.801 29.151 24.667 1.00 0.00 C
|
| 826 |
+
ATOM 825 CD LYS A 110 12.675 28.163 24.944 1.00 0.00 C
|
| 827 |
+
ATOM 826 CE LYS A 110 13.203 26.861 25.531 1.00 0.00 C
|
| 828 |
+
ATOM 827 NZ LYS A 110 12.094 25.932 25.905 1.00 0.00 N
|
| 829 |
+
ATOM 828 N LEU A 111 15.329 31.550 21.968 1.00 0.00 N
|
| 830 |
+
ATOM 829 CA LEU A 111 16.390 31.285 21.002 1.00 0.00 C
|
| 831 |
+
ATOM 830 C LEU A 111 17.600 32.175 21.266 1.00 0.00 C
|
| 832 |
+
ATOM 831 CB LEU A 111 15.882 31.504 19.574 1.00 0.00 C
|
| 833 |
+
ATOM 832 O LEU A 111 18.742 31.716 21.190 1.00 0.00 O
|
| 834 |
+
ATOM 833 CG LEU A 111 14.978 30.411 19.002 1.00 0.00 C
|
| 835 |
+
ATOM 834 CD1 LEU A 111 14.301 30.898 17.725 1.00 0.00 C
|
| 836 |
+
ATOM 835 CD2 LEU A 111 15.777 29.139 18.737 1.00 0.00 C
|
| 837 |
+
ATOM 836 N LYS A 112 17.390 33.433 21.572 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA LYS A 112 18.485 34.338 21.907 1.00 0.00 C
|
| 839 |
+
ATOM 838 C LYS A 112 19.248 33.847 23.134 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB LYS A 112 17.957 35.753 22.150 1.00 0.00 C
|
| 841 |
+
ATOM 840 O LYS A 112 20.481 33.861 23.151 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG LYS A 112 17.572 36.496 20.879 1.00 0.00 C
|
| 843 |
+
ATOM 842 CD LYS A 112 16.992 37.871 21.189 1.00 0.00 C
|
| 844 |
+
ATOM 843 CE LYS A 112 16.483 38.560 19.931 1.00 0.00 C
|
| 845 |
+
ATOM 844 NZ LYS A 112 15.825 39.864 20.243 1.00 0.00 N
|
| 846 |
+
ATOM 845 N ASN A 113 18.497 33.392 24.102 1.00 0.00 N
|
| 847 |
+
ATOM 846 CA ASN A 113 19.105 32.886 25.329 1.00 0.00 C
|
| 848 |
+
ATOM 847 C ASN A 113 19.914 31.619 25.072 1.00 0.00 C
|
| 849 |
+
ATOM 848 CB ASN A 113 18.035 32.627 26.390 1.00 0.00 C
|
| 850 |
+
ATOM 849 O ASN A 113 20.851 31.314 25.813 1.00 0.00 O
|
| 851 |
+
ATOM 850 CG ASN A 113 17.447 33.906 26.952 1.00 0.00 C
|
| 852 |
+
ATOM 851 ND2 ASN A 113 16.255 33.807 27.530 1.00 0.00 N
|
| 853 |
+
ATOM 852 OD1 ASN A 113 18.057 34.975 26.867 1.00 0.00 O
|
| 854 |
+
ATOM 853 N LEU A 114 19.597 30.944 23.984 1.00 0.00 N
|
| 855 |
+
ATOM 854 CA LEU A 114 20.294 29.714 23.626 1.00 0.00 C
|
| 856 |
+
ATOM 855 C LEU A 114 21.469 30.004 22.699 1.00 0.00 C
|
| 857 |
+
ATOM 856 CB LEU A 114 19.333 28.727 22.958 1.00 0.00 C
|
| 858 |
+
ATOM 857 O LEU A 114 22.188 29.088 22.295 1.00 0.00 O
|
| 859 |
+
ATOM 858 CG LEU A 114 18.245 28.130 23.852 1.00 0.00 C
|
| 860 |
+
ATOM 859 CD1 LEU A 114 17.255 27.326 23.015 1.00 0.00 C
|
| 861 |
+
ATOM 860 CD2 LEU A 114 18.864 27.260 24.941 1.00 0.00 C
|
| 862 |
+
ATOM 861 N GLY A 115 21.620 31.312 22.316 1.00 0.00 N
|
| 863 |
+
ATOM 862 CA GLY A 115 22.777 31.708 21.530 1.00 0.00 C
|
| 864 |
+
ATOM 863 C GLY A 115 22.520 31.685 20.034 1.00 0.00 C
|
| 865 |
+
ATOM 864 O GLY A 115 23.457 31.759 19.237 1.00 0.00 O
|
| 866 |
+
ATOM 865 N ALA A 116 21.272 31.540 19.651 1.00 0.00 N
|
| 867 |
+
ATOM 866 CA ALA A 116 20.950 31.627 18.230 1.00 0.00 C
|
| 868 |
+
ATOM 867 C ALA A 116 21.106 33.057 17.720 1.00 0.00 C
|
| 869 |
+
ATOM 868 CB ALA A 116 19.531 31.127 17.974 1.00 0.00 C
|
| 870 |
+
ATOM 869 O ALA A 116 21.047 34.011 18.499 1.00 0.00 O
|
| 871 |
+
ATOM 870 N GLU A 117 21.315 33.170 16.459 1.00 0.00 N
|
| 872 |
+
ATOM 871 CA GLU A 117 21.364 34.469 15.794 1.00 0.00 C
|
| 873 |
+
ATOM 872 C GLU A 117 20.040 34.788 15.105 1.00 0.00 C
|
| 874 |
+
ATOM 873 CB GLU A 117 22.509 34.510 14.778 1.00 0.00 C
|
| 875 |
+
ATOM 874 O GLU A 117 19.710 34.191 14.078 1.00 0.00 O
|
| 876 |
+
ATOM 875 CG GLU A 117 22.704 35.872 14.126 1.00 0.00 C
|
| 877 |
+
ATOM 876 CD GLU A 117 23.820 35.888 13.093 1.00 0.00 C
|
| 878 |
+
ATOM 877 OE1 GLU A 117 24.580 34.897 13.007 1.00 0.00 O
|
| 879 |
+
ATOM 878 OE2 GLU A 117 23.934 36.900 12.366 1.00 0.00 O
|
| 880 |
+
ATOM 879 N ILE A 118 19.302 35.712 15.680 1.00 0.00 N
|
| 881 |
+
ATOM 880 CA ILE A 118 18.071 36.173 15.049 1.00 0.00 C
|
| 882 |
+
ATOM 881 C ILE A 118 18.405 37.068 13.859 1.00 0.00 C
|
| 883 |
+
ATOM 882 CB ILE A 118 17.171 36.928 16.053 1.00 0.00 C
|
| 884 |
+
ATOM 883 O ILE A 118 18.889 38.189 14.034 1.00 0.00 O
|
| 885 |
+
ATOM 884 CG1 ILE A 118 16.970 36.094 17.323 1.00 0.00 C
|
| 886 |
+
ATOM 885 CG2 ILE A 118 15.826 37.281 15.411 1.00 0.00 C
|
| 887 |
+
ATOM 886 CD1 ILE A 118 16.248 34.775 17.090 1.00 0.00 C
|
| 888 |
+
ATOM 887 N VAL A 119 18.046 36.666 12.586 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA VAL A 119 18.572 37.332 11.399 1.00 0.00 C
|
| 890 |
+
ATOM 889 C VAL A 119 17.555 38.347 10.883 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB VAL A 119 18.925 36.318 10.288 1.00 0.00 C
|
| 892 |
+
ATOM 891 O VAL A 119 17.860 39.142 9.991 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG1 VAL A 119 20.070 35.408 10.731 1.00 0.00 C
|
| 894 |
+
ATOM 893 CG2 VAL A 119 17.696 35.491 9.911 1.00 0.00 C
|
| 895 |
+
ATOM 894 N GLN A 120 16.378 38.355 11.388 1.00 0.00 N
|
| 896 |
+
ATOM 895 CA GLN A 120 15.303 39.264 11.005 1.00 0.00 C
|
| 897 |
+
ATOM 896 C GLN A 120 14.254 39.371 12.109 1.00 0.00 C
|
| 898 |
+
ATOM 897 CB GLN A 120 14.648 38.804 9.702 1.00 0.00 C
|
| 899 |
+
ATOM 898 O GLN A 120 13.962 38.388 12.792 1.00 0.00 O
|
| 900 |
+
ATOM 899 CG GLN A 120 13.582 39.757 9.179 1.00 0.00 C
|
| 901 |
+
ATOM 900 CD GLN A 120 14.147 41.107 8.777 1.00 0.00 C
|
| 902 |
+
ATOM 901 NE2 GLN A 120 13.345 41.898 8.072 1.00 0.00 N
|
| 903 |
+
ATOM 902 OE1 GLN A 120 15.292 41.436 9.100 1.00 0.00 O
|
| 904 |
+
ATOM 903 N ASP A 121 13.756 40.600 12.303 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ASP A 121 12.628 40.783 13.212 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ASP A 121 11.459 39.879 12.824 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ASP A 121 12.179 42.246 13.224 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ASP A 121 11.157 39.719 11.640 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ASP A 121 13.162 43.161 13.933 1.00 0.00 C
|
| 910 |
+
ATOM 909 OD1 ASP A 121 14.072 42.659 14.627 1.00 0.00 O
|
| 911 |
+
ATOM 910 OD2 ASP A 121 13.023 44.396 13.799 1.00 0.00 O
|
| 912 |
+
ATOM 911 N GLY A 122 10.868 39.252 13.831 1.00 0.00 N
|
| 913 |
+
ATOM 912 CA GLY A 122 9.813 38.277 13.606 1.00 0.00 C
|
| 914 |
+
ATOM 913 C GLY A 122 8.640 38.838 12.824 1.00 0.00 C
|
| 915 |
+
ATOM 914 O GLY A 122 8.224 39.976 13.048 1.00 0.00 O
|
| 916 |
+
ATOM 915 N LEU A 123 8.153 38.176 11.860 1.00 0.00 N
|
| 917 |
+
ATOM 916 CA LEU A 123 6.964 38.528 11.093 1.00 0.00 C
|
| 918 |
+
ATOM 917 C LEU A 123 5.698 38.287 11.910 1.00 0.00 C
|
| 919 |
+
ATOM 918 CB LEU A 123 6.906 37.722 9.793 1.00 0.00 C
|
| 920 |
+
ATOM 919 O LEU A 123 5.502 37.196 12.451 1.00 0.00 O
|
| 921 |
+
ATOM 920 CG LEU A 123 5.671 37.936 8.916 1.00 0.00 C
|
| 922 |
+
ATOM 921 CD1 LEU A 123 5.646 39.361 8.373 1.00 0.00 C
|
| 923 |
+
ATOM 922 CD2 LEU A 123 5.642 36.923 7.776 1.00 0.00 C
|
| 924 |
+
ATOM 923 N ARG A 124 4.869 39.226 12.019 1.00 0.00 N
|
| 925 |
+
ATOM 924 CA ARG A 124 3.607 39.156 12.748 1.00 0.00 C
|
| 926 |
+
ATOM 925 C ARG A 124 2.428 39.472 11.834 1.00 0.00 C
|
| 927 |
+
ATOM 926 CB ARG A 124 3.620 40.119 13.938 1.00 0.00 C
|
| 928 |
+
ATOM 927 O ARG A 124 2.258 40.614 11.402 1.00 0.00 O
|
| 929 |
+
ATOM 928 CG ARG A 124 4.661 39.782 14.992 1.00 0.00 C
|
| 930 |
+
ATOM 929 CD ARG A 124 4.772 40.874 16.046 1.00 0.00 C
|
| 931 |
+
ATOM 930 NE ARG A 124 5.702 40.506 17.109 1.00 0.00 N
|
| 932 |
+
ATOM 931 NH1 ARG A 124 7.608 40.933 15.873 1.00 0.00 N
|
| 933 |
+
ATOM 932 NH2 ARG A 124 7.781 40.185 18.033 1.00 0.00 N
|
| 934 |
+
ATOM 933 CZ ARG A 124 7.028 40.542 17.003 1.00 0.00 C
|
| 935 |
+
ATOM 934 N ILE A 125 1.647 38.504 11.632 1.00 0.00 N
|
| 936 |
+
ATOM 935 CA ILE A 125 0.531 38.637 10.704 1.00 0.00 C
|
| 937 |
+
ATOM 936 C ILE A 125 -0.773 38.793 11.482 1.00 0.00 C
|
| 938 |
+
ATOM 937 CB ILE A 125 0.443 37.426 9.748 1.00 0.00 C
|
| 939 |
+
ATOM 938 O ILE A 125 -1.083 37.979 12.356 1.00 0.00 O
|
| 940 |
+
ATOM 939 CG1 ILE A 125 1.736 37.291 8.936 1.00 0.00 C
|
| 941 |
+
ATOM 940 CG2 ILE A 125 -0.772 37.553 8.825 1.00 0.00 C
|
| 942 |
+
ATOM 941 CD1 ILE A 125 1.846 35.987 8.158 1.00 0.00 C
|
| 943 |
+
ATOM 942 N ASP A 126 -1.513 39.849 11.164 1.00 0.00 N
|
| 944 |
+
ATOM 943 CA ASP A 126 -2.828 40.107 11.743 1.00 0.00 C
|
| 945 |
+
ATOM 944 C ASP A 126 -3.942 39.602 10.828 1.00 0.00 C
|
| 946 |
+
ATOM 945 CB ASP A 126 -3.011 41.602 12.016 1.00 0.00 C
|
| 947 |
+
ATOM 946 O ASP A 126 -4.095 40.085 9.704 1.00 0.00 O
|
| 948 |
+
ATOM 947 CG ASP A 126 -4.198 41.901 12.914 1.00 0.00 C
|
| 949 |
+
ATOM 948 OD1 ASP A 126 -4.831 40.952 13.425 1.00 0.00 O
|
| 950 |
+
ATOM 949 OD2 ASP A 126 -4.507 43.096 13.110 1.00 0.00 O
|
| 951 |
+
ATOM 950 N GLY A 127 -4.691 38.713 11.380 1.00 0.00 N
|
| 952 |
+
ATOM 951 CA GLY A 127 -5.837 38.207 10.642 1.00 0.00 C
|
| 953 |
+
ATOM 952 C GLY A 127 -5.463 37.184 9.585 1.00 0.00 C
|
| 954 |
+
ATOM 953 O GLY A 127 -4.614 36.323 9.822 1.00 0.00 O
|
| 955 |
+
ATOM 954 N ASP A 128 -6.120 37.260 8.399 1.00 0.00 N
|
| 956 |
+
ATOM 955 CA ASP A 128 -5.972 36.293 7.315 1.00 0.00 C
|
| 957 |
+
ATOM 956 C ASP A 128 -4.672 36.523 6.548 1.00 0.00 C
|
| 958 |
+
ATOM 957 CB ASP A 128 -7.167 36.368 6.362 1.00 0.00 C
|
| 959 |
+
ATOM 958 O ASP A 128 -4.496 37.565 5.913 1.00 0.00 O
|
| 960 |
+
ATOM 959 CG ASP A 128 -7.149 35.280 5.304 1.00 0.00 C
|
| 961 |
+
ATOM 960 OD1 ASP A 128 -6.127 34.572 5.172 1.00 0.00 O
|
| 962 |
+
ATOM 961 OD2 ASP A 128 -8.165 35.130 4.592 1.00 0.00 O
|
| 963 |
+
ATOM 962 N PRO A 129 -3.704 35.602 6.583 1.00 0.00 N
|
| 964 |
+
ATOM 963 CA PRO A 129 -2.412 35.799 5.921 1.00 0.00 C
|
| 965 |
+
ATOM 964 C PRO A 129 -2.536 35.897 4.401 1.00 0.00 C
|
| 966 |
+
ATOM 965 CB PRO A 129 -1.617 34.553 6.323 1.00 0.00 C
|
| 967 |
+
ATOM 966 O PRO A 129 -1.636 36.417 3.738 1.00 0.00 O
|
| 968 |
+
ATOM 967 CG PRO A 129 -2.654 33.530 6.657 1.00 0.00 C
|
| 969 |
+
ATOM 968 CD PRO A 129 -3.832 34.228 7.272 1.00 0.00 C
|
| 970 |
+
ATOM 969 N ARG A 130 -3.545 35.408 3.773 1.00 0.00 N
|
| 971 |
+
ATOM 970 CA ARG A 130 -3.741 35.538 2.332 1.00 0.00 C
|
| 972 |
+
ATOM 971 C ARG A 130 -3.835 37.003 1.922 1.00 0.00 C
|
| 973 |
+
ATOM 972 CB ARG A 130 -5.000 34.788 1.891 1.00 0.00 C
|
| 974 |
+
ATOM 973 O ARG A 130 -3.388 37.381 0.838 1.00 0.00 O
|
| 975 |
+
ATOM 974 CG ARG A 130 -4.904 33.279 2.046 1.00 0.00 C
|
| 976 |
+
ATOM 975 CD ARG A 130 -6.265 32.610 1.918 1.00 0.00 C
|
| 977 |
+
ATOM 976 NE ARG A 130 -6.194 31.181 2.207 1.00 0.00 N
|
| 978 |
+
ATOM 977 NH1 ARG A 130 -5.939 31.445 4.488 1.00 0.00 N
|
| 979 |
+
ATOM 978 NH2 ARG A 130 -5.988 29.344 3.570 1.00 0.00 N
|
| 980 |
+
ATOM 979 CZ ARG A 130 -6.041 30.660 3.421 1.00 0.00 C
|
| 981 |
+
ATOM 980 N ALA A 131 -4.400 37.740 2.806 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA ALA A 131 -4.511 39.178 2.568 1.00 0.00 C
|
| 983 |
+
ATOM 982 C ALA A 131 -3.170 39.873 2.779 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB ALA A 131 -5.574 39.787 3.479 1.00 0.00 C
|
| 985 |
+
ATOM 984 O ALA A 131 -3.015 41.051 2.446 1.00 0.00 O
|
| 986 |
+
ATOM 985 N ALA A 132 -2.244 39.275 3.413 1.00 0.00 N
|
| 987 |
+
ATOM 986 CA ALA A 132 -0.942 39.852 3.734 1.00 0.00 C
|
| 988 |
+
ATOM 987 C ALA A 132 0.172 39.159 2.954 1.00 0.00 C
|
| 989 |
+
ATOM 988 CB ALA A 132 -0.674 39.760 5.234 1.00 0.00 C
|
| 990 |
+
ATOM 989 O ALA A 132 1.322 39.128 3.397 1.00 0.00 O
|
| 991 |
+
ATOM 990 N ARG A 133 -0.189 38.540 1.812 1.00 0.00 N
|
| 992 |
+
ATOM 991 CA ARG A 133 0.771 37.743 1.054 1.00 0.00 C
|
| 993 |
+
ATOM 992 C ARG A 133 2.006 38.563 0.700 1.00 0.00 C
|
| 994 |
+
ATOM 993 CB ARG A 133 0.124 37.191 -0.219 1.00 0.00 C
|
| 995 |
+
ATOM 994 O ARG A 133 3.135 38.084 0.830 1.00 0.00 O
|
| 996 |
+
ATOM 995 CG ARG A 133 1.023 36.256 -1.010 1.00 0.00 C
|
| 997 |
+
ATOM 996 CD ARG A 133 0.327 35.722 -2.254 1.00 0.00 C
|
| 998 |
+
ATOM 997 NE ARG A 133 1.164 34.765 -2.972 1.00 0.00 N
|
| 999 |
+
ATOM 998 NH1 ARG A 133 2.325 36.364 -4.168 1.00 0.00 N
|
| 1000 |
+
ATOM 999 NH2 ARG A 133 2.799 34.140 -4.460 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CZ ARG A 133 2.094 35.091 -3.864 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 N ASP A 134 1.876 39.800 0.255 1.00 0.00 N
|
| 1003 |
+
ATOM 1002 CA ASP A 134 3.010 40.627 -0.147 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 C ASP A 134 3.945 40.887 1.033 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CB ASP A 134 2.526 41.953 -0.736 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 O ASP A 134 5.166 40.919 0.868 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CG ASP A 134 1.922 41.801 -2.121 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 OD1 ASP A 134 2.084 40.728 -2.743 1.00 0.00 O
|
| 1009 |
+
ATOM 1008 OD2 ASP A 134 1.281 42.763 -2.597 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N ASP A 135 3.394 41.024 2.239 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA ASP A 135 4.203 41.195 3.441 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C ASP A 135 4.999 39.929 3.752 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB ASP A 135 3.319 41.567 4.634 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O ASP A 135 6.164 40.004 4.145 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG ASP A 135 2.691 42.943 4.501 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 OD1 ASP A 135 3.227 43.787 3.752 1.00 0.00 O
|
| 1017 |
+
ATOM 1016 OD2 ASP A 135 1.652 43.185 5.153 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ILE A 136 4.371 38.783 3.564 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ILE A 136 5.029 37.506 3.819 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ILE A 136 6.183 37.317 2.836 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ILE A 136 4.036 36.327 3.714 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ILE A 136 7.296 36.968 3.235 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG1 ILE A 136 2.906 36.489 4.737 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CG2 ILE A 136 4.762 34.992 3.904 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 CD1 ILE A 136 1.722 35.561 4.502 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 N VAL A 137 5.959 37.602 1.585 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA VAL A 137 6.969 37.486 0.538 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C VAL A 137 8.112 38.460 0.812 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB VAL A 137 6.368 37.748 -0.862 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O VAL A 137 9.286 38.089 0.726 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 VAL A 137 7.476 37.917 -1.901 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 VAL A 137 5.427 36.612 -1.260 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 N GLY A 138 7.762 39.725 1.106 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLY A 138 8.774 40.715 1.438 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLY A 138 9.644 40.307 2.612 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 O GLY A 138 10.865 40.480 2.576 1.00 0.00 O
|
| 1037 |
+
ATOM 1036 N TRP A 139 9.013 39.794 3.641 1.00 0.00 N
|
| 1038 |
+
ATOM 1037 CA TRP A 139 9.753 39.338 4.814 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 C TRP A 139 10.702 38.201 4.451 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 CB TRP A 139 8.790 38.884 5.915 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 O TRP A 139 11.845 38.165 4.914 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 CG TRP A 139 9.468 38.500 7.196 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CD1 TRP A 139 9.909 39.340 8.180 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 CD2 TRP A 139 9.786 37.173 7.628 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CE2 TRP A 139 10.419 37.285 8.886 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 CE3 TRP A 139 9.595 35.900 7.075 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 NE1 TRP A 139 10.482 38.615 9.199 1.00 0.00 N
|
| 1048 |
+
ATOM 1047 CH2 TRP A 139 10.665 34.935 9.035 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CZ2 TRP A 139 10.864 36.169 9.600 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 CZ3 TRP A 139 10.038 34.791 7.787 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 N ALA A 140 10.248 37.209 3.630 1.00 0.00 N
|
| 1052 |
+
ATOM 1051 CA ALA A 140 11.110 36.118 3.184 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 C ALA A 140 12.338 36.652 2.452 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 CB ALA A 140 10.333 35.160 2.283 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 O ALA A 140 13.451 36.162 2.656 1.00 0.00 O
|
| 1056 |
+
ATOM 1055 N HIS A 141 12.151 37.725 1.693 1.00 0.00 N
|
| 1057 |
+
ATOM 1056 CA HIS A 141 13.270 38.345 0.990 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 C HIS A 141 14.232 39.013 1.968 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CB HIS A 141 12.762 39.367 -0.028 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 O HIS A 141 15.450 38.928 1.802 1.00 0.00 O
|
| 1061 |
+
ATOM 1060 CG HIS A 141 12.099 38.749 -1.219 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CD2 HIS A 141 11.835 37.456 -1.517 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 ND1 HIS A 141 11.626 39.494 -2.276 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CE1 HIS A 141 11.096 38.684 -3.176 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 NE2 HIS A 141 11.210 37.440 -2.740 1.00 0.00 N
|
| 1066 |
+
ATOM 1065 N ASP A 142 13.706 39.620 2.952 1.00 0.00 N
|
| 1067 |
+
ATOM 1066 CA ASP A 142 14.549 40.257 3.959 1.00 0.00 C
|
| 1068 |
+
ATOM 1067 C ASP A 142 15.372 39.221 4.722 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 CB ASP A 142 13.698 41.073 4.935 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 O ASP A 142 16.557 39.434 4.989 1.00 0.00 O
|
| 1071 |
+
ATOM 1070 CG ASP A 142 13.094 42.314 4.300 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 OD1 ASP A 142 13.578 42.749 3.233 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OD2 ASP A 142 12.128 42.862 4.873 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N VAL A 143 14.754 38.134 5.058 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA VAL A 143 15.451 37.059 5.757 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C VAL A 143 16.608 36.551 4.901 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB VAL A 143 14.495 35.896 6.105 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O VAL A 143 17.732 36.404 5.389 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG1 VAL A 143 15.282 34.671 6.567 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CG2 VAL A 143 13.497 36.329 7.178 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 N ARG A 144 16.372 36.354 3.656 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 CA ARG A 144 17.421 35.894 2.753 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 C ARG A 144 18.545 36.919 2.650 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 CB ARG A 144 16.846 35.604 1.365 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 O ARG A 144 19.723 36.555 2.623 1.00 0.00 O
|
| 1086 |
+
ATOM 1085 CG ARG A 144 15.937 34.387 1.315 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 CD ARG A 144 15.464 34.093 -0.101 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 NE ARG A 144 15.569 35.270 -0.959 1.00 0.00 N
|
| 1089 |
+
ATOM 1088 NH1 ARG A 144 16.168 34.091 -2.854 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 NH2 ARG A 144 15.967 36.373 -2.934 1.00 0.00 N
|
| 1091 |
+
ATOM 1090 CZ ARG A 144 15.901 35.241 -2.247 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 N GLY A 145 18.178 38.137 2.603 1.00 0.00 N
|
| 1093 |
+
ATOM 1092 CA GLY A 145 19.156 39.207 2.478 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 C GLY A 145 20.052 39.342 3.695 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 O GLY A 145 21.173 39.844 3.593 1.00 0.00 O
|
| 1096 |
+
ATOM 1095 N ALA A 146 19.544 38.831 4.827 1.00 0.00 N
|
| 1097 |
+
ATOM 1096 CA ALA A 146 20.271 38.977 6.085 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 C ALA A 146 21.319 37.880 6.244 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 CB ALA A 146 19.302 38.959 7.265 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 O ALA A 146 22.102 37.894 7.196 1.00 0.00 O
|
| 1101 |
+
ATOM 1100 N ILE A 147 21.296 36.987 5.313 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 147 22.224 35.871 5.454 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 147 23.303 35.958 4.377 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 147 21.493 34.513 5.371 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 147 24.482 35.715 4.649 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 147 20.454 34.397 6.494 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 147 22.494 33.355 5.431 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 147 19.468 33.251 6.307 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 147 22.445 36.269 3.601 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 147
|
| 1111 |
+
END
|
1akw/1akw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1czk/1czk_ligand.mol2
ADDED
|
@@ -0,0 +1,118 @@
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|
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|
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|
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|
|
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|
|
|
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|
|
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|
|
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|
|
|
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|
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|
|
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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 Fri Nov 18 12:32:49 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1czk_ligand
|
| 7 |
+
50 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 1.3290 44.5480 53.4950 N.2 1 FMN -0.2549
|
| 14 |
+
2 C2 0.4150 45.3550 54.1150 C.2 1 FMN 0.2439
|
| 15 |
+
3 O2 -0.6930 44.9540 54.3960 O.2 1 FMN -0.3902
|
| 16 |
+
4 N3 0.7370 46.6630 54.4400 N.am 1 FMN -0.1938
|
| 17 |
+
5 C4 1.9340 47.2600 54.1570 C.2 1 FMN 0.2704
|
| 18 |
+
6 O4 2.1430 48.4030 54.4840 O.2 1 FMN -0.3655
|
| 19 |
+
7 C4A 2.9270 46.4200 53.4630 C.2 1 FMN 0.2076
|
| 20 |
+
8 N5 4.1470 46.8700 53.2680 N.2 1 FMN -0.2387
|
| 21 |
+
9 C5A 5.0550 46.0220 52.6670 C.ar 1 FMN 0.0856
|
| 22 |
+
10 C6 6.3610 46.4760 52.4000 C.ar 1 FMN -0.0403
|
| 23 |
+
11 C7 7.3580 45.6630 51.8930 C.ar 1 FMN -0.0428
|
| 24 |
+
12 C7M 8.7560 46.2420 51.6180 C.3 1 FMN -0.0352
|
| 25 |
+
13 C8 7.0560 44.2850 51.6160 C.ar 1 FMN -0.0416
|
| 26 |
+
14 C8M 8.1250 43.3440 51.1120 C.3 1 FMN -0.0312
|
| 27 |
+
15 C9 5.7720 43.8020 51.8270 C.ar 1 FMN -0.0258
|
| 28 |
+
16 C9A 4.7570 44.6550 52.3610 C.ar 1 FMN 0.1048
|
| 29 |
+
17 N10 3.4550 44.2300 52.5950 N.pl3 1 FMN -0.2138
|
| 30 |
+
18 C10 2.5020 45.0590 53.1670 C.2 1 FMN 0.1894
|
| 31 |
+
19 C1 3.0950 42.8500 52.1970 C.3 1 FMN 0.0886
|
| 32 |
+
20 C2 2.7490 42.7990 50.7060 C.3 1 FMN 0.1102
|
| 33 |
+
21 O2 1.6070 43.5830 50.3410 O.3 1 FMN -0.3865
|
| 34 |
+
22 C3 2.5330 41.3520 50.2790 C.3 1 FMN 0.1118
|
| 35 |
+
23 O3 3.7740 40.6410 50.3550 O.3 1 FMN -0.3865
|
| 36 |
+
24 C4 1.8520 41.0430 48.9450 C.3 1 FMN 0.1111
|
| 37 |
+
25 O4 1.7290 39.6230 48.8020 O.3 1 FMN -0.3865
|
| 38 |
+
26 C5 2.6230 41.6500 47.7770 C.3 1 FMN 0.1068
|
| 39 |
+
27 O5 1.8830 41.4200 46.5690 O.3 1 FMN -0.2734
|
| 40 |
+
28 P 2.5640 41.6960 45.1610 P.3 1 FMN 0.2008
|
| 41 |
+
29 O1P 3.3180 40.4910 44.8490 O.co2 1 FMN -0.5537
|
| 42 |
+
30 O2P 3.1420 43.0430 44.9880 O.co2 1 FMN -0.5537
|
| 43 |
+
31 O3P 1.2870 41.6450 44.2900 O.co2 1 FMN -0.5537
|
| 44 |
+
32 H1 0.0459 47.2081 54.9145 H 1 FMN 0.2248
|
| 45 |
+
33 H2 6.5965 47.5147 52.6020 H 1 FMN 0.0564
|
| 46 |
+
34 H3 8.7739 47.3056 51.8981 H 1 FMN 0.0366
|
| 47 |
+
35 H4 8.9910 46.1406 50.5482 H 1 FMN 0.0366
|
| 48 |
+
36 H5 9.5030 45.6941 52.2111 H 1 FMN 0.0366
|
| 49 |
+
37 H6 7.6925 42.3436 50.9635 H 1 FMN 0.0395
|
| 50 |
+
38 H7 8.9394 43.2856 51.8491 H 1 FMN 0.0395
|
| 51 |
+
39 H8 8.5214 43.7175 50.1563 H 1 FMN 0.0395
|
| 52 |
+
40 H9 5.5376 42.7716 51.5853 H 1 FMN 0.0493
|
| 53 |
+
41 H10 2.2248 42.5189 52.7828 H 1 FMN 0.0631
|
| 54 |
+
42 H11 3.9460 42.1817 52.3949 H 1 FMN 0.0631
|
| 55 |
+
43 H12 3.6127 43.1976 50.1536 H 1 FMN 0.0647
|
| 56 |
+
44 H13 1.7664 44.4936 50.5597 H 1 FMN 0.2100
|
| 57 |
+
45 H14 1.8679 40.9254 51.0443 H 1 FMN 0.0647
|
| 58 |
+
46 H15 3.6379 39.7393 50.0886 H 1 FMN 0.2100
|
| 59 |
+
47 H16 0.8439 41.4831 48.9558 H 1 FMN 0.0646
|
| 60 |
+
48 H17 2.5927 39.2280 48.8204 H 1 FMN 0.2100
|
| 61 |
+
49 H18 3.6129 41.1764 47.7007 H 1 FMN 0.0639
|
| 62 |
+
50 H19 2.7452 42.7315 47.9361 H 1 FMN 0.0639
|
| 63 |
+
@<TRIPOS>BOND
|
| 64 |
+
1 1 2 1
|
| 65 |
+
2 1 18 2
|
| 66 |
+
3 2 3 2
|
| 67 |
+
4 2 4 am
|
| 68 |
+
5 4 5 am
|
| 69 |
+
6 5 6 2
|
| 70 |
+
7 5 7 1
|
| 71 |
+
8 7 8 2
|
| 72 |
+
9 7 18 1
|
| 73 |
+
10 8 9 1
|
| 74 |
+
11 9 10 ar
|
| 75 |
+
12 9 16 ar
|
| 76 |
+
13 10 11 ar
|
| 77 |
+
14 11 12 1
|
| 78 |
+
15 11 13 ar
|
| 79 |
+
16 13 14 1
|
| 80 |
+
17 13 15 ar
|
| 81 |
+
18 15 16 ar
|
| 82 |
+
19 16 17 1
|
| 83 |
+
20 17 18 1
|
| 84 |
+
21 17 19 1
|
| 85 |
+
22 19 20 1
|
| 86 |
+
23 20 21 1
|
| 87 |
+
24 20 22 1
|
| 88 |
+
25 22 23 1
|
| 89 |
+
26 22 24 1
|
| 90 |
+
27 24 25 1
|
| 91 |
+
28 24 26 1
|
| 92 |
+
29 26 27 1
|
| 93 |
+
30 27 28 1
|
| 94 |
+
31 28 29 ar
|
| 95 |
+
32 28 30 ar
|
| 96 |
+
33 28 31 ar
|
| 97 |
+
34 4 32 1
|
| 98 |
+
35 10 33 1
|
| 99 |
+
36 12 34 1
|
| 100 |
+
37 12 35 1
|
| 101 |
+
38 12 36 1
|
| 102 |
+
39 14 37 1
|
| 103 |
+
40 14 38 1
|
| 104 |
+
41 14 39 1
|
| 105 |
+
42 15 40 1
|
| 106 |
+
43 19 41 1
|
| 107 |
+
44 19 42 1
|
| 108 |
+
45 20 43 1
|
| 109 |
+
46 21 44 1
|
| 110 |
+
47 22 45 1
|
| 111 |
+
48 23 46 1
|
| 112 |
+
49 24 47 1
|
| 113 |
+
50 25 48 1
|
| 114 |
+
51 26 49 1
|
| 115 |
+
52 26 50 1
|
| 116 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 117 |
+
1 FMN 1
|
| 118 |
+
|
1czk/1czk_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1czk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
1.3290 44.5480 53.4950 N 0 0 0 0 0
|
| 6 |
+
0.4150 45.3550 54.1150 C 0 0 0 0 0
|
| 7 |
+
-0.6930 44.9540 54.3960 O 0 0 0 0 0
|
| 8 |
+
0.7370 46.6630 54.4400 N 0 0 0 0 0
|
| 9 |
+
1.9340 47.2600 54.1570 C 0 0 0 0 0
|
| 10 |
+
2.1430 48.4030 54.4840 O 0 0 0 0 0
|
| 11 |
+
2.9270 46.4200 53.4630 C 0 0 0 0 0
|
| 12 |
+
4.1470 46.8700 53.2680 N 0 0 0 0 0
|
| 13 |
+
5.0550 46.0220 52.6670 C 0 0 0 0 0
|
| 14 |
+
6.3610 46.4760 52.4000 C 0 0 0 0 0
|
| 15 |
+
7.3580 45.6630 51.8930 C 0 0 0 0 0
|
| 16 |
+
8.7560 46.2420 51.6180 C 0 0 0 0 0
|
| 17 |
+
7.0560 44.2850 51.6160 C 0 0 0 0 0
|
| 18 |
+
8.1250 43.3440 51.1120 C 0 0 0 0 0
|
| 19 |
+
5.7720 43.8020 51.8270 C 0 0 0 0 0
|
| 20 |
+
4.7570 44.6550 52.3610 C 0 0 0 0 0
|
| 21 |
+
3.4550 44.2300 52.5950 N 0 0 0 0 0
|
| 22 |
+
2.5020 45.0590 53.1670 C 0 0 0 0 0
|
| 23 |
+
3.0950 42.8500 52.1970 C 0 0 0 0 0
|
| 24 |
+
2.7490 42.7990 50.7060 C 0 0 0 0 0
|
| 25 |
+
1.6070 43.5830 50.3410 O 0 0 0 0 0
|
| 26 |
+
2.5330 41.3520 50.2790 C 0 0 0 0 0
|
| 27 |
+
3.7740 40.6410 50.3550 O 0 0 0 0 0
|
| 28 |
+
1.8520 41.0430 48.9450 C 0 0 0 0 0
|
| 29 |
+
1.7290 39.6230 48.8020 O 0 0 0 0 0
|
| 30 |
+
2.6230 41.6500 47.7770 C 0 0 0 0 0
|
| 31 |
+
1.8830 41.4200 46.5690 O 0 0 0 0 0
|
| 32 |
+
2.5640 41.6960 45.1610 P 0 0 0 0 0
|
| 33 |
+
3.3180 40.4910 44.8490 O 0 0 0 0 0
|
| 34 |
+
3.1420 43.0430 44.9880 O 0 0 0 0 0
|
| 35 |
+
1.2870 41.6450 44.2900 O 0 0 0 0 0
|
| 36 |
+
0.0320 47.2191 54.9240 H 0 0 0 0 0
|
| 37 |
+
6.5978 47.5204 52.6031 H 0 0 0 0 0
|
| 38 |
+
8.6768 47.0489 50.8895 H 0 0 0 0 0
|
| 39 |
+
9.1767 46.6288 52.5462 H 0 0 0 0 0
|
| 40 |
+
9.4018 45.4572 51.2241 H 0 0 0 0 0
|
| 41 |
+
8.5170 43.7152 50.1651 H 0 0 0 0 0
|
| 42 |
+
8.9313 43.2871 51.8432 H 0 0 0 0 0
|
| 43 |
+
7.6952 42.3531 50.9653 H 0 0 0 0 0
|
| 44 |
+
5.5363 42.7659 51.5840 H 0 0 0 0 0
|
| 45 |
+
2.2283 42.5281 52.7743 H 0 0 0 0 0
|
| 46 |
+
3.9430 42.1923 52.3879 H 0 0 0 0 0
|
| 47 |
+
3.5986 43.2385 50.1834 H 0 0 0 0 0
|
| 48 |
+
1.4529 43.5017 49.3969 H 0 0 0 0 0
|
| 49 |
+
1.7837 41.0179 50.9966 H 0 0 0 0 0
|
| 50 |
+
3.6365 39.7298 50.0858 H 0 0 0 0 0
|
| 51 |
+
0.8590 41.4923 48.9372 H 0 0 0 0 0
|
| 52 |
+
1.3019 39.4225 47.9659 H 0 0 0 0 0
|
| 53 |
+
3.6072 41.1875 47.7024 H 0 0 0 0 0
|
| 54 |
+
2.7517 42.7209 47.9345 H 0 0 0 0 0
|
| 55 |
+
2.4943 43.7033 45.2451 H 0 0 0 0 0
|
| 56 |
+
0.7529 42.4241 44.4612 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
1 18 2 0 0 0
|
| 59 |
+
2 3 2 0 0 0
|
| 60 |
+
2 4 1 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
5 6 2 0 0 0
|
| 63 |
+
5 7 1 0 0 0
|
| 64 |
+
7 8 2 0 0 0
|
| 65 |
+
7 18 1 0 0 0
|
| 66 |
+
8 9 1 0 0 0
|
| 67 |
+
9 10 4 0 0 0
|
| 68 |
+
9 16 4 0 0 0
|
| 69 |
+
10 11 4 0 0 0
|
| 70 |
+
11 12 1 0 0 0
|
| 71 |
+
11 13 4 0 0 0
|
| 72 |
+
13 14 1 0 0 0
|
| 73 |
+
13 15 4 0 0 0
|
| 74 |
+
15 16 4 0 0 0
|
| 75 |
+
16 17 1 0 0 0
|
| 76 |
+
17 18 1 0 0 0
|
| 77 |
+
17 19 1 0 0 0
|
| 78 |
+
19 20 1 0 0 0
|
| 79 |
+
20 21 1 0 0 0
|
| 80 |
+
20 22 1 0 0 0
|
| 81 |
+
22 23 1 0 0 0
|
| 82 |
+
22 24 1 0 0 0
|
| 83 |
+
24 25 1 0 0 0
|
| 84 |
+
24 26 1 0 0 0
|
| 85 |
+
26 27 1 0 0 0
|
| 86 |
+
27 28 1 0 0 0
|
| 87 |
+
28 29 2 0 0 0
|
| 88 |
+
28 30 1 0 0 0
|
| 89 |
+
28 31 1 0 0 0
|
| 90 |
+
4 32 1 0 0 0
|
| 91 |
+
10 33 1 0 0 0
|
| 92 |
+
12 34 1 0 0 0
|
| 93 |
+
12 35 1 0 0 0
|
| 94 |
+
12 36 1 0 0 0
|
| 95 |
+
14 37 1 0 0 0
|
| 96 |
+
14 38 1 0 0 0
|
| 97 |
+
14 39 1 0 0 0
|
| 98 |
+
15 40 1 0 0 0
|
| 99 |
+
19 41 1 0 0 0
|
| 100 |
+
19 42 1 0 0 0
|
| 101 |
+
20 43 1 0 0 0
|
| 102 |
+
21 44 1 0 0 0
|
| 103 |
+
22 45 1 0 0 0
|
| 104 |
+
23 46 1 0 0 0
|
| 105 |
+
24 47 1 0 0 0
|
| 106 |
+
25 48 1 0 0 0
|
| 107 |
+
26 49 1 0 0 0
|
| 108 |
+
26 50 1 0 0 0
|
| 109 |
+
30 51 1 0 0 0
|
| 110 |
+
31 52 1 0 0 0
|
| 111 |
+
M END
|
| 112 |
+
$$$$
|
1czk/1czk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1czk/1czk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1efi/1efi_ligand.mol2
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1efi_ligand
|
| 7 |
+
36 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -20.1020 19.8870 14.9850 C.3 1 GAT 0.2069
|
| 14 |
+
2 C2 -19.3160 21.0390 15.6030 C.3 1 GAT 0.1381
|
| 15 |
+
3 C3 -17.8880 21.1030 15.1370 C.3 1 GAT 0.1144
|
| 16 |
+
4 C4 -17.2380 19.7730 15.3920 C.3 1 GAT 0.1119
|
| 17 |
+
5 C5 -18.0800 18.6550 14.7060 C.3 1 GAT 0.1133
|
| 18 |
+
6 C6 -17.4690 17.2460 14.9760 C.3 1 GAT 0.0730
|
| 19 |
+
7 C7 -21.1930 19.3240 12.8270 C.ar 1 GAT 0.0810
|
| 20 |
+
8 C8 -20.8270 18.2720 11.9820 C.ar 1 GAT -0.0442
|
| 21 |
+
9 C9 -21.7940 17.5520 11.2680 C.ar 1 GAT -0.0528
|
| 22 |
+
10 C10 -23.1490 17.8910 11.4030 C.ar 1 GAT 0.0243
|
| 23 |
+
11 C11 -23.5220 18.9330 12.2260 C.ar 1 GAT -0.0528
|
| 24 |
+
12 C12 -22.5430 19.6430 12.9380 C.ar 1 GAT -0.0442
|
| 25 |
+
13 N1 -24.1230 17.1540 10.7630 N.pl3 1 GAT -0.3428
|
| 26 |
+
14 O1 -20.2140 20.0540 13.5620 O.3 1 GAT -0.2939
|
| 27 |
+
15 O2 -19.9630 22.1910 15.0880 O.3 1 GAT -0.3837
|
| 28 |
+
16 O3 -17.1120 22.1190 15.7530 O.3 1 GAT -0.3864
|
| 29 |
+
17 O4 -17.1430 19.6060 16.7950 O.3 1 GAT -0.3865
|
| 30 |
+
18 O5 -19.4400 18.6730 15.2300 O.3 1 GAT -0.3372
|
| 31 |
+
19 O6 -18.3910 16.2450 14.5310 O.3 1 GAT -0.3924
|
| 32 |
+
20 H1 -21.1071 19.8566 15.4308 H 1 GAT 0.0988
|
| 33 |
+
21 H2 -19.3557 20.9951 16.7014 H 1 GAT 0.0675
|
| 34 |
+
22 H3 -17.8953 21.2956 14.0540 H 1 GAT 0.0648
|
| 35 |
+
23 H4 -16.2257 19.7658 14.9617 H 1 GAT 0.0647
|
| 36 |
+
24 H5 -18.1017 18.8386 13.6217 H 1 GAT 0.0647
|
| 37 |
+
25 H6 -17.2844 17.1244 16.0535 H 1 GAT 0.0584
|
| 38 |
+
26 H7 -16.5209 17.1439 14.4277 H 1 GAT 0.0584
|
| 39 |
+
27 H8 -19.7804 18.0097 11.8778 H 1 GAT 0.0511
|
| 40 |
+
28 H9 -21.4974 16.7386 10.6157 H 1 GAT 0.0489
|
| 41 |
+
29 H10 -24.5675 19.2026 12.3225 H 1 GAT 0.0489
|
| 42 |
+
30 H11 -22.8446 20.4566 13.5878 H 1 GAT 0.0511
|
| 43 |
+
31 H12 -23.8562 16.3736 10.1460 H 1 GAT 0.1686
|
| 44 |
+
32 H13 -25.1174 17.3839 10.9019 H 1 GAT 0.1686
|
| 45 |
+
33 H14 -19.9153 22.1821 14.1392 H 1 GAT 0.2101
|
| 46 |
+
34 H15 -17.5168 22.9640 15.5962 H 1 GAT 0.2100
|
| 47 |
+
35 H16 -16.6220 20.3105 17.1621 H 1 GAT 0.2100
|
| 48 |
+
36 H17 -19.2090 16.3363 15.0053 H 1 GAT 0.2095
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 1
|
| 51 |
+
2 14 1 1
|
| 52 |
+
3 1 18 1
|
| 53 |
+
4 2 3 1
|
| 54 |
+
5 2 15 1
|
| 55 |
+
6 3 4 1
|
| 56 |
+
7 3 16 1
|
| 57 |
+
8 5 4 1
|
| 58 |
+
9 4 17 1
|
| 59 |
+
10 5 6 1
|
| 60 |
+
11 18 5 1
|
| 61 |
+
12 6 19 1
|
| 62 |
+
13 7 8 ar
|
| 63 |
+
14 7 12 ar
|
| 64 |
+
15 14 7 1
|
| 65 |
+
16 8 9 ar
|
| 66 |
+
17 9 10 ar
|
| 67 |
+
18 10 11 ar
|
| 68 |
+
19 10 13 1
|
| 69 |
+
20 11 12 ar
|
| 70 |
+
21 1 20 1
|
| 71 |
+
22 2 21 1
|
| 72 |
+
23 3 22 1
|
| 73 |
+
24 4 23 1
|
| 74 |
+
25 5 24 1
|
| 75 |
+
26 6 25 1
|
| 76 |
+
27 6 26 1
|
| 77 |
+
28 8 27 1
|
| 78 |
+
29 9 28 1
|
| 79 |
+
30 11 29 1
|
| 80 |
+
31 12 30 1
|
| 81 |
+
32 13 31 1
|
| 82 |
+
33 13 32 1
|
| 83 |
+
34 15 33 1
|
| 84 |
+
35 16 34 1
|
| 85 |
+
36 17 35 1
|
| 86 |
+
37 19 36 1
|
| 87 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 88 |
+
1 GAT 1
|
| 89 |
+
|
1efi/1efi_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1efi_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-20.1020 19.8870 14.9850 C 0 0 0 0 0
|
| 6 |
+
-19.3160 21.0390 15.6030 C 0 0 0 0 0
|
| 7 |
+
-17.8880 21.1030 15.1370 C 0 0 0 0 0
|
| 8 |
+
-17.2380 19.7730 15.3920 C 0 0 0 0 0
|
| 9 |
+
-18.0800 18.6550 14.7060 C 0 0 0 0 0
|
| 10 |
+
-17.4690 17.2460 14.9760 C 0 0 0 0 0
|
| 11 |
+
-21.1930 19.3240 12.8270 C 0 0 0 0 0
|
| 12 |
+
-20.8270 18.2720 11.9820 C 0 0 0 0 0
|
| 13 |
+
-21.7940 17.5520 11.2680 C 0 0 0 0 0
|
| 14 |
+
-23.1490 17.8910 11.4030 C 0 0 0 0 0
|
| 15 |
+
-23.5220 18.9330 12.2260 C 0 0 0 0 0
|
| 16 |
+
-22.5430 19.6430 12.9380 C 0 0 0 0 0
|
| 17 |
+
-24.1230 17.1540 10.7630 N 0 0 0 0 0
|
| 18 |
+
-20.2140 20.0540 13.5620 O 0 0 0 0 0
|
| 19 |
+
-19.9630 22.1910 15.0880 O 0 0 0 0 0
|
| 20 |
+
-17.1120 22.1190 15.7530 O 0 0 0 0 0
|
| 21 |
+
-17.1430 19.6060 16.7950 O 0 0 0 0 0
|
| 22 |
+
-19.4400 18.6730 15.2300 O 0 0 0 0 0
|
| 23 |
+
-18.3910 16.2450 14.5310 O 0 0 0 0 0
|
| 24 |
+
-21.0953 19.8794 15.4338 H 0 0 0 0 0
|
| 25 |
+
-19.2941 20.9386 16.6881 H 0 0 0 0 0
|
| 26 |
+
-17.9225 21.3493 14.0757 H 0 0 0 0 0
|
| 27 |
+
-16.2345 19.7174 14.9701 H 0 0 0 0 0
|
| 28 |
+
-18.0789 18.8469 13.6330 H 0 0 0 0 0
|
| 29 |
+
-17.2817 17.1249 16.0429 H 0 0 0 0 0
|
| 30 |
+
-16.5273 17.1442 14.4366 H 0 0 0 0 0
|
| 31 |
+
-19.7746 18.0082 11.8772 H 0 0 0 0 0
|
| 32 |
+
-21.4958 16.7341 10.6121 H 0 0 0 0 0
|
| 33 |
+
-24.5733 19.2040 12.3231 H 0 0 0 0 0
|
| 34 |
+
-22.8462 20.4611 13.5913 H 0 0 0 0 0
|
| 35 |
+
-23.8611 16.3550 10.1856 H 0 0 0 0 0
|
| 36 |
+
-25.1054 17.4079 10.8669 H 0 0 0 0 0
|
| 37 |
+
-20.8827 22.1901 15.3633 H 0 0 0 0 0
|
| 38 |
+
-17.5211 22.9729 15.5945 H 0 0 0 0 0
|
| 39 |
+
-16.6165 20.3179 17.1659 H 0 0 0 0 0
|
| 40 |
+
-18.0203 15.3747 14.6946 H 0 0 0 0 0
|
| 41 |
+
1 2 1 0 0 0
|
| 42 |
+
14 1 1 0 0 0
|
| 43 |
+
1 18 1 0 0 0
|
| 44 |
+
2 3 1 0 0 0
|
| 45 |
+
2 15 1 0 0 0
|
| 46 |
+
3 4 1 0 0 0
|
| 47 |
+
3 16 1 0 0 0
|
| 48 |
+
5 4 1 0 0 0
|
| 49 |
+
4 17 1 0 0 0
|
| 50 |
+
5 6 1 0 0 0
|
| 51 |
+
18 5 1 0 0 0
|
| 52 |
+
6 19 1 0 0 0
|
| 53 |
+
7 8 4 0 0 0
|
| 54 |
+
7 12 4 0 0 0
|
| 55 |
+
14 7 1 0 0 0
|
| 56 |
+
8 9 4 0 0 0
|
| 57 |
+
9 10 4 0 0 0
|
| 58 |
+
10 11 4 0 0 0
|
| 59 |
+
10 13 1 0 0 0
|
| 60 |
+
11 12 4 0 0 0
|
| 61 |
+
1 20 1 0 0 0
|
| 62 |
+
2 21 1 0 0 0
|
| 63 |
+
3 22 1 0 0 0
|
| 64 |
+
4 23 1 0 0 0
|
| 65 |
+
5 24 1 0 0 0
|
| 66 |
+
6 25 1 0 0 0
|
| 67 |
+
6 26 1 0 0 0
|
| 68 |
+
8 27 1 0 0 0
|
| 69 |
+
9 28 1 0 0 0
|
| 70 |
+
11 29 1 0 0 0
|
| 71 |
+
12 30 1 0 0 0
|
| 72 |
+
13 31 1 0 0 0
|
| 73 |
+
13 32 1 0 0 0
|
| 74 |
+
15 33 1 0 0 0
|
| 75 |
+
16 34 1 0 0 0
|
| 76 |
+
17 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1efi/1efi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1efi/1efi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ftl/1ftl_ligand.mol2
ADDED
|
@@ -0,0 +1,61 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:02 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ftl_ligand
|
| 7 |
+
22 23 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 28.1460 4.0820 43.2830 O.2 1 NON -0.2819
|
| 14 |
+
2 O2 30.2500 2.6800 42.2920 O.2 1 NON -0.2819
|
| 15 |
+
3 C1 28.5080 4.2700 42.1470 C.2 1 NON 0.4442
|
| 16 |
+
4 C2 29.6780 3.4740 41.5890 C.2 1 NON 0.4442
|
| 17 |
+
5 N1 27.9300 5.1800 41.3180 N.am 1 NON -0.1042
|
| 18 |
+
6 N2 30.0380 3.7340 40.3080 N.am 1 NON -0.1042
|
| 19 |
+
7 C3 28.3280 5.4140 40.0250 C.ar 1 NON 0.3155
|
| 20 |
+
8 C4 29.4080 4.6790 39.4980 C.ar 1 NON 0.3155
|
| 21 |
+
9 C5 27.7720 6.4620 39.3140 C.ar 1 NON 0.1191
|
| 22 |
+
10 C6 29.9230 4.9950 38.2390 C.ar 1 NON 0.1191
|
| 23 |
+
11 C7 28.2870 6.7720 38.0720 C.ar 1 NON 0.2405
|
| 24 |
+
12 C8 29.3550 6.0440 37.5350 C.ar 1 NON 0.2405
|
| 25 |
+
13 N3 27.7040 7.9150 37.3560 N.2 1 NON 0.0819
|
| 26 |
+
14 N4 29.8760 6.3300 36.1880 N.2 1 NON 0.0819
|
| 27 |
+
15 O3 27.1400 8.7660 38.0170 O.2 1 NON -0.1324
|
| 28 |
+
16 O4 29.8640 5.3850 35.4070 O.2 1 NON -0.1324
|
| 29 |
+
17 O5 27.7520 7.8850 36.1400 O.2 1 NON -0.1324
|
| 30 |
+
18 O6 30.2580 7.4810 35.9150 O.2 1 NON -0.1324
|
| 31 |
+
19 H1 27.1636 5.7146 41.6741 H 1 NON 0.3545
|
| 32 |
+
20 H2 30.8013 3.2171 39.9204 H 1 NON 0.3545
|
| 33 |
+
21 H3 26.9456 7.0302 39.7255 H 1 NON 0.0952
|
| 34 |
+
22 H4 30.7496 4.4314 37.8216 H 1 NON 0.0952
|
| 35 |
+
@<TRIPOS>BOND
|
| 36 |
+
1 1 3 2
|
| 37 |
+
2 3 4 1
|
| 38 |
+
3 3 5 am
|
| 39 |
+
4 4 6 am
|
| 40 |
+
5 5 7 1
|
| 41 |
+
6 6 8 1
|
| 42 |
+
7 7 8 ar
|
| 43 |
+
8 7 9 ar
|
| 44 |
+
9 8 10 ar
|
| 45 |
+
10 9 11 ar
|
| 46 |
+
11 10 12 ar
|
| 47 |
+
12 11 12 ar
|
| 48 |
+
13 11 13 1
|
| 49 |
+
14 12 14 1
|
| 50 |
+
15 13 15 2
|
| 51 |
+
16 13 17 2
|
| 52 |
+
17 14 16 2
|
| 53 |
+
18 14 18 2
|
| 54 |
+
19 4 2 2
|
| 55 |
+
20 5 19 1
|
| 56 |
+
21 6 20 1
|
| 57 |
+
22 9 21 1
|
| 58 |
+
23 10 22 1
|
| 59 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 60 |
+
1 NON 1
|
| 61 |
+
|
1ftl/1ftl_ligand.sdf
ADDED
|
@@ -0,0 +1,51 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ftl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
22 23 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
28.1460 4.0820 43.2830 O 0 0 0 0 0
|
| 6 |
+
30.2500 2.6800 42.2920 O 0 0 0 0 0
|
| 7 |
+
28.5080 4.2700 42.1470 C 0 0 0 0 0
|
| 8 |
+
29.6780 3.4740 41.5890 C 0 0 0 0 0
|
| 9 |
+
27.9300 5.1800 41.3180 N 0 0 0 0 0
|
| 10 |
+
30.0380 3.7340 40.3080 N 0 0 0 0 0
|
| 11 |
+
28.3280 5.4140 40.0250 C 0 0 0 0 0
|
| 12 |
+
29.4080 4.6790 39.4980 C 0 0 0 0 0
|
| 13 |
+
27.7720 6.4620 39.3140 C 0 0 0 0 0
|
| 14 |
+
29.9230 4.9950 38.2390 C 0 0 0 0 0
|
| 15 |
+
28.2870 6.7720 38.0720 C 0 0 0 0 0
|
| 16 |
+
29.3550 6.0440 37.5350 C 0 0 0 0 0
|
| 17 |
+
27.7040 7.9150 37.3560 N 0 0 0 0 0
|
| 18 |
+
29.8760 6.3300 36.1880 N 0 0 0 0 0
|
| 19 |
+
27.1400 8.7660 38.0170 O 0 0 0 0 0
|
| 20 |
+
29.8640 5.3850 35.4070 O 0 0 0 0 0
|
| 21 |
+
27.7520 7.8850 36.1400 O 0 0 0 0 0
|
| 22 |
+
30.2580 7.4810 35.9150 O 0 0 0 0 0
|
| 23 |
+
27.1483 5.7253 41.6812 H 0 0 0 0 0
|
| 24 |
+
30.8165 3.2068 39.9126 H 0 0 0 0 0
|
| 25 |
+
26.9411 7.0333 39.7278 H 0 0 0 0 0
|
| 26 |
+
30.7541 4.4283 37.8193 H 0 0 0 0 0
|
| 27 |
+
1 3 2 0 0 0
|
| 28 |
+
3 4 1 0 0 0
|
| 29 |
+
3 5 1 0 0 0
|
| 30 |
+
4 6 1 0 0 0
|
| 31 |
+
5 7 1 0 0 0
|
| 32 |
+
6 8 1 0 0 0
|
| 33 |
+
7 8 4 0 0 0
|
| 34 |
+
7 9 4 0 0 0
|
| 35 |
+
8 10 4 0 0 0
|
| 36 |
+
9 11 4 0 0 0
|
| 37 |
+
10 12 4 0 0 0
|
| 38 |
+
11 12 4 0 0 0
|
| 39 |
+
11 13 1 0 0 0
|
| 40 |
+
12 14 1 0 0 0
|
| 41 |
+
13 15 2 0 0 0
|
| 42 |
+
13 17 2 0 0 0
|
| 43 |
+
14 16 2 0 0 0
|
| 44 |
+
14 18 2 0 0 0
|
| 45 |
+
4 2 2 0 0 0
|
| 46 |
+
5 19 1 0 0 0
|
| 47 |
+
6 20 1 0 0 0
|
| 48 |
+
9 21 1 0 0 0
|
| 49 |
+
10 22 1 0 0 0
|
| 50 |
+
M END
|
| 51 |
+
$$$$
|
1ftl/1ftl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ftl/1ftl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kat/1kat_ligand.mol2
ADDED
|
@@ -0,0 +1,629 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
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|
|
|
|
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|
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|
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|
|
|
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|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kat_ligand
|
| 7 |
+
304 309 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -16.2950 -32.3660 15.7520 N.4 1 GLY 0.2357
|
| 14 |
+
2 CA -16.6790 -33.7040 16.2800 C.3 1 GLY 0.0545
|
| 15 |
+
3 C -17.1120 -34.6720 15.1900 C.2 1 GLY 0.2234
|
| 16 |
+
4 O -17.0330 -35.8880 15.3760 O.2 1 GLY -0.3911
|
| 17 |
+
5 N -17.5760 -34.1380 14.0560 N.am 1 GLY -0.2639
|
| 18 |
+
6 CA -18.0190 -34.9820 12.9560 C.3 1 GLY 0.1202
|
| 19 |
+
7 C -17.5300 -34.4890 11.6060 C.2 1 GLY 0.2009
|
| 20 |
+
8 O -16.4740 -34.9070 11.1290 O.2 1 GLY -0.3947
|
| 21 |
+
9 N -18.3050 -33.6040 10.9840 N.am 1 ASN -0.2618
|
| 22 |
+
10 CA -17.9500 -33.0590 9.6780 C.3 1 ASN 0.1476
|
| 23 |
+
11 C -18.6460 -31.7120 9.4490 C.2 1 ASN 0.2063
|
| 24 |
+
12 O -19.2480 -31.4690 8.3990 O.2 1 ASN -0.3942
|
| 25 |
+
13 CB -18.3280 -34.0590 8.5800 C.3 1 ASN 0.0773
|
| 26 |
+
14 CG -17.3600 -34.0340 7.4130 C.2 1 ASN 0.1780
|
| 27 |
+
15 OD1 -16.1440 -34.0950 7.6000 O.2 1 ASN -0.3970
|
| 28 |
+
16 ND2 -17.8930 -33.9430 6.1980 N.am 1 ASN -0.3007
|
| 29 |
+
17 N -18.5610 -30.8370 10.4480 N.am 1 GLU -0.2635
|
| 30 |
+
18 CA -19.1820 -29.5180 10.3730 C.3 1 GLU 0.1325
|
| 31 |
+
19 C -18.1470 -28.4440 10.0030 C.2 1 GLU 0.2040
|
| 32 |
+
20 O -18.1650 -27.3320 10.5340 O.2 1 GLU -0.3944
|
| 33 |
+
21 CB -19.8690 -29.1980 11.7160 C.3 1 GLU -0.0008
|
| 34 |
+
22 CG -21.3940 -29.3000 11.6580 C.3 1 GLU 0.0044
|
| 35 |
+
23 CD -22.0940 -27.9680 11.8740 C.2 1 GLU 0.0350
|
| 36 |
+
24 OE1 -21.9720 -27.4060 12.9810 O.co2 1 GLU -0.5690
|
| 37 |
+
25 OE2 -22.7650 -27.4910 10.9340 O.co2 1 GLU -0.5690
|
| 38 |
+
26 N -17.2500 -28.7850 9.0760 N.am 1 CYS -0.2629
|
| 39 |
+
27 CA -16.2160 -27.8500 8.6300 C.3 1 CYS 0.1406
|
| 40 |
+
28 C -16.7210 -26.9890 7.4740 C.2 1 CYS 0.2048
|
| 41 |
+
29 O -16.6170 -27.3760 6.3090 O.2 1 CYS -0.3944
|
| 42 |
+
30 CB -14.9580 -28.6080 8.1980 C.3 1 CYS 0.0443
|
| 43 |
+
31 SG -14.0320 -29.3760 9.5710 S.3 1 CYS -0.0882
|
| 44 |
+
32 N -17.2600 -25.8170 7.8000 N.am 1 ASP -0.2621
|
| 45 |
+
33 CA -17.7710 -24.8990 6.7870 C.3 1 ASP 0.1423
|
| 46 |
+
34 C -16.6180 -24.1860 6.0800 C.2 1 ASP 0.2056
|
| 47 |
+
35 O -15.6720 -23.7310 6.7230 O.2 1 ASP -0.3943
|
| 48 |
+
36 CB -18.7170 -23.8820 7.4310 C.3 1 ASP 0.0406
|
| 49 |
+
37 CG -20.1700 -24.3150 7.3600 C.2 1 ASP 0.0393
|
| 50 |
+
38 OD1 -20.5210 -25.0670 6.4260 O.co2 1 ASP -0.5688
|
| 51 |
+
39 OD2 -20.9580 -23.9040 8.2360 O.co2 1 ASP -0.5688
|
| 52 |
+
40 N -16.6970 -24.1100 4.7550 N.am 1 ILE -0.2634
|
| 53 |
+
41 CA -15.6520 -23.4740 3.9600 C.3 1 ILE 0.1335
|
| 54 |
+
42 C -15.4970 -21.9880 4.3070 C.2 1 ILE 0.2041
|
| 55 |
+
43 O -14.3830 -21.4660 4.3330 O.2 1 ILE -0.3944
|
| 56 |
+
44 CB -15.9270 -23.6460 2.4410 C.3 1 ILE -0.0037
|
| 57 |
+
45 CG1 -14.7330 -23.1540 1.6200 C.3 1 ILE -0.0491
|
| 58 |
+
46 CG2 -17.2030 -22.9230 2.0160 C.3 1 ILE -0.0582
|
| 59 |
+
47 CD1 -14.6490 -23.7810 0.2460 C.3 1 ILE -0.0648
|
| 60 |
+
48 N -16.6150 -21.3130 4.5610 N.am 1 ALA -0.2640
|
| 61 |
+
49 CA -16.5920 -19.8880 4.8910 C.3 1 ALA 0.1282
|
| 62 |
+
50 C -16.6600 -19.6520 6.3990 C.2 1 ALA 0.2036
|
| 63 |
+
51 O -17.2330 -18.6620 6.8540 O.2 1 ALA -0.3944
|
| 64 |
+
52 CB -17.7320 -19.1680 4.1820 C.3 1 ALA -0.0244
|
| 65 |
+
53 N -16.0670 -20.5610 7.1670 N.am 1 ARG -0.2637
|
| 66 |
+
54 CA -16.0470 -20.4450 8.6260 C.3 1 ARG 0.1311
|
| 67 |
+
55 C -14.6450 -20.7220 9.1590 C.2 1 ARG 0.2039
|
| 68 |
+
56 O -13.8190 -21.3150 8.4660 O.2 1 ARG -0.3944
|
| 69 |
+
57 CB -17.0550 -21.4120 9.2560 C.3 1 ARG -0.0092
|
| 70 |
+
58 CG -18.4840 -20.8700 9.2680 C.3 1 ARG -0.0156
|
| 71 |
+
59 CD -19.1820 -21.0880 10.6080 C.3 1 ARG 0.0627
|
| 72 |
+
60 NE -19.3670 -22.5090 10.9070 N.pl3 1 ARG -0.2723
|
| 73 |
+
61 CZ -19.5800 -23.0080 12.1330 C.cat 1 ARG 0.2882
|
| 74 |
+
62 NH1 -19.6700 -22.2100 13.1940 N.pl3 1 ARG -0.2849
|
| 75 |
+
63 NH2 -19.7150 -24.3180 12.2900 N.pl3 1 ARG -0.2849
|
| 76 |
+
64 N -14.3730 -20.2760 10.3870 N.am 1 MET -0.2637
|
| 77 |
+
65 CA -13.0590 -20.4650 11.0130 C.3 1 MET 0.1317
|
| 78 |
+
66 C -12.6350 -21.9360 11.0330 C.2 1 MET 0.2040
|
| 79 |
+
67 O -13.0220 -22.6980 11.9210 O.2 1 MET -0.3944
|
| 80 |
+
68 CB -13.0740 -19.9120 12.4380 C.3 1 MET -0.0034
|
| 81 |
+
69 CG -11.6970 -19.5300 12.9550 C.3 1 MET -0.0024
|
| 82 |
+
70 SD -11.7630 -18.2750 14.2470 S.3 1 MET -0.1639
|
| 83 |
+
71 CE -11.0840 -16.8620 13.3810 C.3 1 MET -0.0181
|
| 84 |
+
72 N -11.8330 -22.3230 10.0430 N.am 1 TRP -0.2627
|
| 85 |
+
73 CA -11.3530 -23.6980 9.9280 C.3 1 TRP 0.1352
|
| 86 |
+
74 C -10.3850 -24.0360 11.0640 C.2 1 TRP 0.2052
|
| 87 |
+
75 O -9.1840 -23.8080 10.9510 O.2 1 TRP -0.3942
|
| 88 |
+
76 CB -10.6540 -23.8980 8.5730 C.3 1 TRP 0.0042
|
| 89 |
+
77 CG -11.5770 -24.2840 7.4450 C.2 1 TRP -0.0418
|
| 90 |
+
78 CD1 -12.8980 -24.6450 7.5260 C.2 1 TRP 0.0167
|
| 91 |
+
79 CD2 -11.2310 -24.3540 6.0570 C.ar 1 TRP -0.0214
|
| 92 |
+
80 NE1 -13.3860 -24.9310 6.2730 N.pl3 1 TRP -0.2890
|
| 93 |
+
81 CE2 -12.3820 -24.7590 5.3560 C.ar 1 TRP 0.0603
|
| 94 |
+
82 CE3 -10.0580 -24.1100 5.3390 C.ar 1 TRP -0.0747
|
| 95 |
+
83 CZ2 -12.3910 -24.9250 3.9730 C.ar 1 TRP -0.0443
|
| 96 |
+
84 CZ3 -10.0670 -24.2760 3.9670 C.ar 1 TRP -0.0792
|
| 97 |
+
85 CH2 -11.2280 -24.6810 3.2960 C.ar 1 TRP -0.0768
|
| 98 |
+
86 N -10.9150 -24.5960 12.1520 N.am 1 GLU -0.2635
|
| 99 |
+
87 CA -10.0900 -24.9740 13.3030 C.3 1 GLU 0.1325
|
| 100 |
+
88 C -9.0240 -26.0050 12.8990 C.2 1 GLU 0.2041
|
| 101 |
+
89 O -8.8470 -26.2900 11.7150 O.2 1 GLU -0.3944
|
| 102 |
+
90 CB -10.9770 -25.5300 14.4210 C.3 1 GLU -0.0008
|
| 103 |
+
91 CG -11.7430 -26.7780 14.0190 C.3 1 GLU 0.0044
|
| 104 |
+
92 CD -12.8680 -27.1050 14.9810 C.2 1 GLU 0.0350
|
| 105 |
+
93 OE1 -12.5830 -27.3030 16.1810 O.co2 1 GLU -0.5690
|
| 106 |
+
94 OE2 -14.0320 -27.1630 14.5340 O.co2 1 GLU -0.5690
|
| 107 |
+
95 N -8.3020 -26.5460 13.8830 N.am 1 TRP -0.2627
|
| 108 |
+
96 CA -7.2380 -27.5230 13.6230 C.3 1 TRP 0.1352
|
| 109 |
+
97 C -7.7450 -28.7460 12.8440 C.2 1 TRP 0.2052
|
| 110 |
+
98 O -7.2030 -29.0850 11.7910 O.2 1 TRP -0.3942
|
| 111 |
+
99 CB -6.6090 -27.9730 14.9460 C.3 1 TRP 0.0042
|
| 112 |
+
100 CG -5.4740 -27.1020 15.3850 C.2 1 TRP -0.0418
|
| 113 |
+
101 CD1 -5.3020 -26.5340 16.6160 C.2 1 TRP 0.0167
|
| 114 |
+
102 CD2 -4.3480 -26.7010 14.5980 C.ar 1 TRP -0.0214
|
| 115 |
+
103 NE1 -4.1390 -25.8030 16.6400 N.pl3 1 TRP -0.2890
|
| 116 |
+
104 CE2 -3.5360 -25.8900 15.4120 C.ar 1 TRP 0.0603
|
| 117 |
+
105 CE3 -3.9480 -26.9490 13.2810 C.ar 1 TRP -0.0747
|
| 118 |
+
106 CZ2 -2.3490 -25.3260 14.9520 C.ar 1 TRP -0.0443
|
| 119 |
+
107 CZ3 -2.7690 -26.3870 12.8260 C.ar 1 TRP -0.0792
|
| 120 |
+
108 CH2 -1.9810 -25.5850 13.6590 C.ar 1 TRP -0.0768
|
| 121 |
+
109 N -8.7700 -29.4160 13.3780 N.am 1 GLU -0.2635
|
| 122 |
+
110 CA -9.3360 -30.6230 12.7510 C.3 1 GLU 0.1325
|
| 123 |
+
111 C -9.6790 -30.4140 11.2710 C.2 1 GLU 0.2040
|
| 124 |
+
112 O -9.4430 -31.2960 10.4420 O.2 1 GLU -0.3944
|
| 125 |
+
113 CB -10.5880 -31.0660 13.5100 C.3 1 GLU -0.0008
|
| 126 |
+
114 CG -10.2800 -31.7970 14.8060 C.3 1 GLU 0.0044
|
| 127 |
+
115 CD -10.0850 -30.8510 15.9730 C.2 1 GLU 0.0350
|
| 128 |
+
116 OE1 -8.9610 -30.3330 16.1370 O.co2 1 GLU -0.5690
|
| 129 |
+
117 OE2 -11.0570 -30.6280 16.7250 O.co2 1 GLU -0.5690
|
| 130 |
+
118 N -10.2410 -29.2530 10.9440 N.am 1 CYS -0.2629
|
| 131 |
+
119 CA -10.6100 -28.9460 9.5640 C.3 1 CYS 0.1406
|
| 132 |
+
120 C -9.3610 -28.7490 8.7070 C.2 1 CYS 0.2049
|
| 133 |
+
121 O -9.3490 -29.0990 7.5270 O.2 1 CYS -0.3943
|
| 134 |
+
122 CB -11.4900 -27.6940 9.5050 C.3 1 CYS 0.0443
|
| 135 |
+
123 SG -13.0490 -27.8240 10.4410 S.3 1 CYS -0.0882
|
| 136 |
+
124 N -8.3070 -28.1920 9.3070 N.am 1 PHE -0.2619
|
| 137 |
+
125 CA -7.0530 -27.9600 8.5880 C.3 1 PHE 0.1404
|
| 138 |
+
126 C -6.3710 -29.2860 8.2620 C.2 1 PHE 0.2060
|
| 139 |
+
127 O -5.7790 -29.4440 7.1940 O.2 1 PHE -0.3942
|
| 140 |
+
128 CB -6.0900 -27.0930 9.4110 C.3 1 PHE 0.0214
|
| 141 |
+
129 CG -6.4080 -25.6160 9.4440 C.ar 1 PHE -0.0386
|
| 142 |
+
130 CD1 -6.9130 -24.9470 8.3310 C.ar 1 PHE -0.0601
|
| 143 |
+
131 CD2 -6.1800 -24.8900 10.6020 C.ar 1 PHE -0.0601
|
| 144 |
+
132 CE1 -7.1840 -23.5910 8.3860 C.ar 1 PHE -0.0686
|
| 145 |
+
133 CE2 -6.4460 -23.5360 10.6580 C.ar 1 PHE -0.0686
|
| 146 |
+
134 CZ -6.9490 -22.8860 9.5500 C.ar 1 PHE -0.0687
|
| 147 |
+
135 N -6.4500 -30.2320 9.1930 N.am 1 GLU -0.2635
|
| 148 |
+
136 CA -5.8360 -31.5410 9.0060 C.3 1 GLU 0.1325
|
| 149 |
+
137 C -6.4870 -32.2840 7.8440 C.2 1 GLU 0.2040
|
| 150 |
+
138 O -5.8150 -32.9810 7.0840 O.2 1 GLU -0.3944
|
| 151 |
+
139 CB -5.9500 -32.3690 10.2880 C.3 1 GLU -0.0008
|
| 152 |
+
140 CG -5.1160 -31.8190 11.4330 C.3 1 GLU 0.0044
|
| 153 |
+
141 CD -4.6760 -32.8960 12.4030 C.2 1 GLU 0.0350
|
| 154 |
+
142 OE1 -5.5050 -33.7670 12.7400 O.co2 1 GLU -0.5690
|
| 155 |
+
143 OE2 -3.5010 -32.8680 12.8270 O.co2 1 GLU -0.5690
|
| 156 |
+
144 N -7.8030 -32.1250 7.7130 N.am 1 ARG -0.2637
|
| 157 |
+
145 CA -8.5580 -32.7730 6.6410 C.3 1 ARG 0.1310
|
| 158 |
+
146 C -9.1960 -31.7250 5.7250 C.2 1 ARG 0.2033
|
| 159 |
+
147 O -10.4140 -31.5280 5.7230 O.2 1 ARG -0.3944
|
| 160 |
+
148 CB -9.6280 -33.6940 7.2370 C.3 1 ARG -0.0092
|
| 161 |
+
149 CG -10.5580 -32.9890 8.2170 C.3 1 ARG -0.0156
|
| 162 |
+
150 CD -11.9750 -33.5630 8.1790 C.3 1 ARG 0.0627
|
| 163 |
+
151 NE -12.5460 -33.7000 9.5290 N.pl3 1 ARG -0.2723
|
| 164 |
+
152 CZ -13.2040 -34.7780 10.0050 C.cat 1 ARG 0.2882
|
| 165 |
+
153 NH1 -13.4480 -35.8650 9.2600 N.pl3 1 ARG -0.2849
|
| 166 |
+
154 NH2 -13.6430 -34.7510 11.2580 N.pl3 1 ARG -0.2849
|
| 167 |
+
155 N -8.3550 -31.0480 4.9470 N.am 1 LEU -0.2695
|
| 168 |
+
156 CA -8.8210 -30.0180 4.0270 C.3 1 LEU 0.0946
|
| 169 |
+
157 C -9.1730 -30.6210 2.6720 C.2 1 LEU 0.0601
|
| 170 |
+
158 O -8.4540 -31.5410 2.2310 O.co2 1 LEU -0.5666
|
| 171 |
+
159 CB -7.7520 -28.9380 3.8570 C.3 1 LEU -0.0156
|
| 172 |
+
160 CG -7.5130 -28.0770 5.0970 C.3 1 LEU -0.0431
|
| 173 |
+
161 CD1 -6.1460 -27.4160 5.0370 C.3 1 LEU -0.0625
|
| 174 |
+
162 CD2 -8.6040 -27.0280 5.2360 C.3 1 LEU -0.0625
|
| 175 |
+
163 OXT -10.1680 -30.1700 2.0650 O.co2 1 LEU -0.5666
|
| 176 |
+
164 H1 -16.0185 -31.7699 16.5164 H 1 GLY 0.2012
|
| 177 |
+
165 H2 -17.0812 -31.9554 15.2731 H 1 GLY 0.2012
|
| 178 |
+
166 H3 -15.5252 -32.4667 15.1091 H 1 GLY 0.2012
|
| 179 |
+
167 H4 -17.5126 -33.5760 16.9862 H 1 GLY 0.1061
|
| 180 |
+
168 H5 -15.8146 -34.1339 16.8072 H 1 GLY 0.1061
|
| 181 |
+
169 H6 -17.6195 -33.1434 13.9619 H 1 GLY 0.1882
|
| 182 |
+
170 H7 -19.1188 -34.9998 12.9469 H 1 GLY 0.0763
|
| 183 |
+
171 H8 -17.6371 -36.0007 13.1181 H 1 GLY 0.0763
|
| 184 |
+
172 H9 -19.1523 -33.3049 11.4229 H 1 ASN 0.1885
|
| 185 |
+
173 H10 -16.8622 -32.8985 9.6475 H 1 ASN 0.0826
|
| 186 |
+
174 H11 -19.3338 -33.8122 8.2092 H 1 ASN 0.0551
|
| 187 |
+
175 H12 -18.3342 -35.0708 9.0114 H 1 ASN 0.0551
|
| 188 |
+
176 H13 -17.3008 -33.9225 5.3925 H 1 ASN 0.1814
|
| 189 |
+
177 H14 -18.8860 -33.8950 6.0899 H 1 ASN 0.1814
|
| 190 |
+
178 H15 -18.0572 -31.0903 11.2739 H 1 GLU 0.1883
|
| 191 |
+
179 H16 -19.9502 -29.5381 9.5860 H 1 GLU 0.0801
|
| 192 |
+
180 H17 -19.5991 -28.1730 12.0101 H 1 GLU 0.0330
|
| 193 |
+
181 H18 -19.5009 -29.9058 12.4733 H 1 GLU 0.0330
|
| 194 |
+
182 H19 -21.7271 -30.0001 12.4383 H 1 GLU 0.0433
|
| 195 |
+
183 H20 -21.6807 -29.6889 10.6698 H 1 GLU 0.0433
|
| 196 |
+
184 H21 -17.2850 -29.7011 8.6765 H 1 CYS 0.1884
|
| 197 |
+
185 H22 -15.9577 -27.1903 9.4714 H 1 CYS 0.0808
|
| 198 |
+
186 H23 -14.2894 -27.9010 7.6851 H 1 CYS 0.0432
|
| 199 |
+
187 H24 -15.2580 -29.4023 7.4986 H 1 CYS 0.0432
|
| 200 |
+
188 H25 -17.3164 -25.5584 8.7643 H 1 ASP 0.1884
|
| 201 |
+
189 H26 -18.3339 -25.4781 6.0402 H 1 ASP 0.0819
|
| 202 |
+
190 H27 -18.6096 -22.9199 6.9086 H 1 ASP 0.0478
|
| 203 |
+
191 H28 -18.4367 -23.7589 8.4875 H 1 ASP 0.0478
|
| 204 |
+
192 H29 -17.4932 -24.4988 4.2914 H 1 ILE 0.1883
|
| 205 |
+
193 H30 -14.7014 -23.9760 4.1930 H 1 ILE 0.0803
|
| 206 |
+
194 H31 -16.0623 -24.7190 2.2403 H 1 ILE 0.0345
|
| 207 |
+
195 H32 -13.8102 -23.3928 2.1691 H 1 ILE 0.0267
|
| 208 |
+
196 H33 -14.8172 -22.0637 1.5010 H 1 ILE 0.0267
|
| 209 |
+
197 H34 -18.0491 -23.2892 2.6161 H 1 ILE 0.0235
|
| 210 |
+
198 H35 -17.3974 -23.1177 0.9510 H 1 ILE 0.0235
|
| 211 |
+
199 H36 -17.0818 -21.8413 2.1749 H 1 ILE 0.0235
|
| 212 |
+
200 H37 -13.7718 -23.3834 -0.2854 H 1 ILE 0.0230
|
| 213 |
+
201 H38 -15.5605 -23.5432 -0.3219 H 1 ILE 0.0230
|
| 214 |
+
202 H39 -14.5535 -24.8723 0.3461 H 1 ILE 0.0230
|
| 215 |
+
203 H40 -17.4924 -21.7914 4.5255 H 1 ALA 0.1883
|
| 216 |
+
204 H41 -15.6420 -19.4703 4.5265 H 1 ALA 0.0797
|
| 217 |
+
205 H42 -17.7050 -18.0983 4.4371 H 1 ALA 0.0277
|
| 218 |
+
206 H43 -18.6926 -19.5973 4.5028 H 1 ALA 0.0277
|
| 219 |
+
207 H44 -17.6215 -19.2884 3.0942 H 1 ALA 0.0277
|
| 220 |
+
208 H45 -15.6222 -21.3460 6.7358 H 1 ARG 0.1883
|
| 221 |
+
209 H46 -16.3297 -19.4177 8.8993 H 1 ARG 0.0800
|
| 222 |
+
210 H47 -16.7478 -21.6102 10.2935 H 1 ARG 0.0313
|
| 223 |
+
211 H48 -17.0424 -22.3515 8.6840 H 1 ARG 0.0313
|
| 224 |
+
212 H49 -19.0612 -21.3802 8.4828 H 1 ARG 0.0301
|
| 225 |
+
213 H50 -18.4535 -19.7907 9.0580 H 1 ARG 0.0301
|
| 226 |
+
214 H51 -20.1676 -20.6005 10.5782 H 1 ARG 0.0689
|
| 227 |
+
215 H52 -18.5725 -20.6345 11.4035 H 1 ARG 0.0689
|
| 228 |
+
216 H53 -19.3310 -23.1724 10.1199 H 1 ARG 0.2642
|
| 229 |
+
217 H54 -19.8339 -22.6118 14.1281 H 1 ARG 0.2615
|
| 230 |
+
218 H55 -19.5757 -21.1905 13.0811 H 1 ARG 0.2615
|
| 231 |
+
219 H56 -19.6470 -24.9441 11.4750 H 1 ARG 0.2615
|
| 232 |
+
220 H57 -19.8879 -24.7093 13.2270 H 1 ARG 0.2615
|
| 233 |
+
221 H58 -15.0876 -19.7975 10.8972 H 1 MET 0.1883
|
| 234 |
+
222 H59 -12.3173 -19.9027 10.4268 H 1 MET 0.0800
|
| 235 |
+
223 H60 -13.4956 -20.6788 13.1045 H 1 MET 0.0320
|
| 236 |
+
224 H61 -13.7136 -19.0173 12.4575 H 1 MET 0.0320
|
| 237 |
+
225 H62 -11.1016 -19.1405 12.1161 H 1 MET 0.0378
|
| 238 |
+
226 H63 -11.2120 -20.4293 13.3624 H 1 MET 0.0378
|
| 239 |
+
227 H64 -11.0593 -15.9947 14.0572 H 1 MET 0.0340
|
| 240 |
+
228 H65 -11.7130 -16.6293 12.5091 H 1 MET 0.0340
|
| 241 |
+
229 H66 -10.0627 -17.0940 13.0449 H 1 MET 0.0340
|
| 242 |
+
230 H67 -11.5507 -21.6520 9.3574 H 1 TRP 0.1884
|
| 243 |
+
231 H68 -12.2160 -24.3776 9.9868 H 1 TRP 0.0815
|
| 244 |
+
232 H69 -9.9015 -24.6920 8.6883 H 1 TRP 0.0397
|
| 245 |
+
233 H70 -10.1547 -22.9562 8.3015 H 1 TRP 0.0397
|
| 246 |
+
234 H71 -13.4755 -24.6973 8.4478 H 1 TRP 0.0795
|
| 247 |
+
235 H72 -14.3491 -25.2264 6.0583 H 1 TRP 0.2216
|
| 248 |
+
236 H73 -9.1551 -23.7955 5.8497 H 1 TRP 0.0540
|
| 249 |
+
237 H74 -13.2887 -25.2368 3.4514 H 1 TRP 0.0541
|
| 250 |
+
238 H75 -9.1613 -24.0899 3.4012 H 1 TRP 0.0510
|
| 251 |
+
239 H76 -11.2042 -24.8034 2.2192 H 1 TRP 0.0530
|
| 252 |
+
240 H77 -11.9006 -24.7623 12.1834 H 1 GLU 0.1883
|
| 253 |
+
241 H78 -9.5786 -24.0744 13.6762 H 1 GLU 0.0801
|
| 254 |
+
242 H79 -11.7014 -24.7542 14.7097 H 1 GLU 0.0330
|
| 255 |
+
243 H80 -10.3390 -25.7751 15.2829 H 1 GLU 0.0330
|
| 256 |
+
244 H81 -11.0443 -27.6272 13.9920 H 1 GLU 0.0433
|
| 257 |
+
245 H82 -12.1699 -26.6223 13.0172 H 1 GLU 0.0433
|
| 258 |
+
246 H83 -8.4921 -26.2770 14.8272 H 1 TRP 0.1884
|
| 259 |
+
247 H84 -6.4634 -27.0301 13.0172 H 1 TRP 0.0815
|
| 260 |
+
248 H85 -6.2346 -29.0000 14.8237 H 1 TRP 0.0397
|
| 261 |
+
249 H86 -7.3847 -27.9559 15.7257 H 1 TRP 0.0397
|
| 262 |
+
250 H87 -5.9869 -26.6447 17.4554 H 1 TRP 0.0795
|
| 263 |
+
251 H88 -3.7791 -25.2759 17.4484 H 1 TRP 0.2216
|
| 264 |
+
252 H89 -4.5510 -27.5703 12.6288 H 1 TRP 0.0540
|
| 265 |
+
253 H90 -1.7376 -24.7035 15.5952 H 1 TRP 0.0541
|
| 266 |
+
254 H91 -2.4499 -26.5710 11.8065 H 1 TRP 0.0510
|
| 267 |
+
255 H92 -1.0613 -25.1605 13.2730 H 1 TRP 0.0530
|
| 268 |
+
256 H93 -9.1675 -29.0863 14.2343 H 1 GLU 0.1883
|
| 269 |
+
257 H94 -8.5847 -31.4237 12.8167 H 1 GLU 0.0801
|
| 270 |
+
258 H95 -11.1702 -31.7368 12.8611 H 1 GLU 0.0330
|
| 271 |
+
259 H96 -11.1865 -30.1739 13.7465 H 1 GLU 0.0330
|
| 272 |
+
260 H97 -9.3596 -32.3838 14.6700 H 1 GLU 0.0433
|
| 273 |
+
261 H98 -11.1158 -32.4740 15.0365 H 1 GLU 0.0433
|
| 274 |
+
262 H99 -10.4147 -28.5755 11.6587 H 1 CYS 0.1884
|
| 275 |
+
263 H100 -11.1817 -29.7944 9.1598 H 1 CYS 0.0808
|
| 276 |
+
264 H101 -11.7369 -27.4964 8.4514 H 1 CYS 0.0432
|
| 277 |
+
265 H102 -10.9143 -26.8494 9.9114 H 1 CYS 0.0432
|
| 278 |
+
266 H103 -8.3753 -27.9273 10.2689 H 1 PHE 0.1885
|
| 279 |
+
267 H104 -7.2829 -27.4372 7.6479 H 1 PHE 0.0823
|
| 280 |
+
268 H105 -5.0815 -27.2127 8.9885 H 1 PHE 0.0474
|
| 281 |
+
269 H106 -6.1004 -27.4647 10.4462 H 1 PHE 0.0474
|
| 282 |
+
270 H107 -7.0954 -25.4940 7.4131 H 1 PHE 0.0557
|
| 283 |
+
271 H108 -5.7865 -25.3929 11.4780 H 1 PHE 0.0557
|
| 284 |
+
272 H109 -7.5809 -23.0820 7.5151 H 1 PHE 0.0599
|
| 285 |
+
273 H110 -6.2596 -22.9842 11.5722 H 1 PHE 0.0599
|
| 286 |
+
274 H111 -7.1595 -21.8235 9.5930 H 1 PHE 0.0559
|
| 287 |
+
275 H112 -6.9425 -30.0410 10.0421 H 1 GLU 0.1883
|
| 288 |
+
276 H113 -4.7703 -31.3963 8.7750 H 1 GLU 0.0801
|
| 289 |
+
277 H114 -5.6149 -33.3943 10.0727 H 1 GLU 0.0330
|
| 290 |
+
278 H115 -7.0045 -32.3859 10.6005 H 1 GLU 0.0330
|
| 291 |
+
279 H116 -5.7149 -31.0758 11.9798 H 1 GLU 0.0433
|
| 292 |
+
280 H117 -4.2213 -31.3338 11.0158 H 1 GLU 0.0433
|
| 293 |
+
281 H118 -8.2892 -31.5454 8.3670 H 1 ARG 0.1883
|
| 294 |
+
282 H119 -7.8649 -33.3827 6.0428 H 1 ARG 0.0800
|
| 295 |
+
283 H120 -9.1244 -34.5169 7.7653 H 1 ARG 0.0313
|
| 296 |
+
284 H121 -10.2335 -34.1024 6.4145 H 1 ARG 0.0313
|
| 297 |
+
285 H122 -10.6011 -31.9205 7.9592 H 1 ARG 0.0301
|
| 298 |
+
286 H123 -10.1555 -33.1049 9.2341 H 1 ARG 0.0301
|
| 299 |
+
287 H124 -11.9450 -34.5542 7.7029 H 1 ARG 0.0689
|
| 300 |
+
288 H125 -12.6154 -32.8916 7.5881 H 1 ARG 0.0689
|
| 301 |
+
289 H126 -12.4331 -32.9004 10.1684 H 1 ARG 0.2642
|
| 302 |
+
290 H127 -13.9543 -36.6647 9.6662 H 1 ARG 0.2615
|
| 303 |
+
291 H128 -13.1292 -35.9007 8.2812 H 1 ARG 0.2615
|
| 304 |
+
292 H129 -13.4663 -33.9254 11.8479 H 1 ARG 0.2615
|
| 305 |
+
293 H130 -14.1602 -35.5557 11.6400 H 1 ARG 0.2615
|
| 306 |
+
294 H131 -7.3771 -31.2514 4.9948 H 1 LEU 0.1875
|
| 307 |
+
295 H132 -9.7250 -29.5552 4.4497 H 1 LEU 0.0726
|
| 308 |
+
296 H133 -8.0609 -28.2762 3.0345 H 1 LEU 0.0308
|
| 309 |
+
297 H134 -6.8046 -29.4315 3.5945 H 1 LEU 0.0308
|
| 310 |
+
298 H135 -7.5439 -28.7291 5.9823 H 1 LEU 0.0297
|
| 311 |
+
299 H136 -5.9956 -26.8025 5.9375 H 1 LEU 0.0232
|
| 312 |
+
300 H137 -6.0867 -26.7768 4.1438 H 1 LEU 0.0232
|
| 313 |
+
301 H138 -5.3662 -28.1902 4.9863 H 1 LEU 0.0232
|
| 314 |
+
302 H139 -9.5854 -27.5231 5.2779 H 1 LEU 0.0232
|
| 315 |
+
303 H140 -8.5724 -26.3492 4.3710 H 1 LEU 0.0232
|
| 316 |
+
304 H141 -8.4439 -26.4526 6.1597 H 1 LEU 0.0232
|
| 317 |
+
@<TRIPOS>BOND
|
| 318 |
+
1 1 2 1
|
| 319 |
+
2 2 3 1
|
| 320 |
+
3 3 4 2
|
| 321 |
+
4 3 5 am
|
| 322 |
+
5 5 6 1
|
| 323 |
+
6 6 7 1
|
| 324 |
+
7 7 8 2
|
| 325 |
+
8 7 9 am
|
| 326 |
+
9 9 10 1
|
| 327 |
+
10 10 11 1
|
| 328 |
+
11 10 13 1
|
| 329 |
+
12 11 12 2
|
| 330 |
+
13 11 17 am
|
| 331 |
+
14 13 14 1
|
| 332 |
+
15 14 15 2
|
| 333 |
+
16 14 16 am
|
| 334 |
+
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|
| 335 |
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|
| 336 |
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|
| 337 |
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
| 368 |
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|
| 371 |
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| 372 |
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|
| 373 |
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|
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|
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|
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|
| 403 |
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|
| 411 |
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|
| 414 |
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|
| 415 |
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|
| 416 |
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|
| 417 |
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|
| 418 |
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|
| 419 |
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|
| 420 |
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|
| 421 |
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|
| 422 |
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|
| 423 |
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| 424 |
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|
| 425 |
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|
| 426 |
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|
| 427 |
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|
| 428 |
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|
| 429 |
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|
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|
| 431 |
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|
| 432 |
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|
| 433 |
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|
| 434 |
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|
| 439 |
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|
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|
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|
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|
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|
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|
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|
| 581 |
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| 596 |
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|
| 603 |
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|
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|
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298 154 293 1
|
| 616 |
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299 155 294 1
|
| 617 |
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|
| 618 |
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301 159 296 1
|
| 619 |
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|
| 620 |
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303 160 298 1
|
| 621 |
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304 161 299 1
|
| 622 |
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305 161 300 1
|
| 623 |
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306 161 301 1
|
| 624 |
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307 162 302 1
|
| 625 |
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308 162 303 1
|
| 626 |
+
309 162 304 1
|
| 627 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 628 |
+
1 GLY 1
|
| 629 |
+
|
1kat/1kat_ligand.sdf
ADDED
|
@@ -0,0 +1,623 @@
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30188 1 0 0 0
|
| 504 |
+
32189 1 0 0 0
|
| 505 |
+
33190 1 0 0 0
|
| 506 |
+
36191 1 0 0 0
|
| 507 |
+
36192 1 0 0 0
|
| 508 |
+
38193 1 0 0 0
|
| 509 |
+
40194 1 0 0 0
|
| 510 |
+
41195 1 0 0 0
|
| 511 |
+
44196 1 0 0 0
|
| 512 |
+
45197 1 0 0 0
|
| 513 |
+
45198 1 0 0 0
|
| 514 |
+
46199 1 0 0 0
|
| 515 |
+
46200 1 0 0 0
|
| 516 |
+
46201 1 0 0 0
|
| 517 |
+
47202 1 0 0 0
|
| 518 |
+
47203 1 0 0 0
|
| 519 |
+
47204 1 0 0 0
|
| 520 |
+
48205 1 0 0 0
|
| 521 |
+
49206 1 0 0 0
|
| 522 |
+
52207 1 0 0 0
|
| 523 |
+
52208 1 0 0 0
|
| 524 |
+
52209 1 0 0 0
|
| 525 |
+
53210 1 0 0 0
|
| 526 |
+
54211 1 0 0 0
|
| 527 |
+
57212 1 0 0 0
|
| 528 |
+
57213 1 0 0 0
|
| 529 |
+
58214 1 0 0 0
|
| 530 |
+
58215 1 0 0 0
|
| 531 |
+
59216 1 0 0 0
|
| 532 |
+
59217 1 0 0 0
|
| 533 |
+
60218 1 0 0 0
|
| 534 |
+
62219 1 0 0 0
|
| 535 |
+
62220 1 0 0 0
|
| 536 |
+
63221 1 0 0 0
|
| 537 |
+
64222 1 0 0 0
|
| 538 |
+
65223 1 0 0 0
|
| 539 |
+
68224 1 0 0 0
|
| 540 |
+
68225 1 0 0 0
|
| 541 |
+
69226 1 0 0 0
|
| 542 |
+
69227 1 0 0 0
|
| 543 |
+
71228 1 0 0 0
|
| 544 |
+
71229 1 0 0 0
|
| 545 |
+
71230 1 0 0 0
|
| 546 |
+
72231 1 0 0 0
|
| 547 |
+
73232 1 0 0 0
|
| 548 |
+
76233 1 0 0 0
|
| 549 |
+
76234 1 0 0 0
|
| 550 |
+
78235 1 0 0 0
|
| 551 |
+
82236 1 0 0 0
|
| 552 |
+
83237 1 0 0 0
|
| 553 |
+
84238 1 0 0 0
|
| 554 |
+
85239 1 0 0 0
|
| 555 |
+
86240 1 0 0 0
|
| 556 |
+
87241 1 0 0 0
|
| 557 |
+
90242 1 0 0 0
|
| 558 |
+
90243 1 0 0 0
|
| 559 |
+
91244 1 0 0 0
|
| 560 |
+
91245 1 0 0 0
|
| 561 |
+
93246 1 0 0 0
|
| 562 |
+
95247 1 0 0 0
|
| 563 |
+
96248 1 0 0 0
|
| 564 |
+
99249 1 0 0 0
|
| 565 |
+
99250 1 0 0 0
|
| 566 |
+
101251 1 0 0 0
|
| 567 |
+
105252 1 0 0 0
|
| 568 |
+
106253 1 0 0 0
|
| 569 |
+
107254 1 0 0 0
|
| 570 |
+
108255 1 0 0 0
|
| 571 |
+
109256 1 0 0 0
|
| 572 |
+
110257 1 0 0 0
|
| 573 |
+
113258 1 0 0 0
|
| 574 |
+
113259 1 0 0 0
|
| 575 |
+
114260 1 0 0 0
|
| 576 |
+
114261 1 0 0 0
|
| 577 |
+
117262 1 0 0 0
|
| 578 |
+
118263 1 0 0 0
|
| 579 |
+
119264 1 0 0 0
|
| 580 |
+
122265 1 0 0 0
|
| 581 |
+
122266 1 0 0 0
|
| 582 |
+
124267 1 0 0 0
|
| 583 |
+
125268 1 0 0 0
|
| 584 |
+
128269 1 0 0 0
|
| 585 |
+
128270 1 0 0 0
|
| 586 |
+
130271 1 0 0 0
|
| 587 |
+
131272 1 0 0 0
|
| 588 |
+
132273 1 0 0 0
|
| 589 |
+
133274 1 0 0 0
|
| 590 |
+
134275 1 0 0 0
|
| 591 |
+
135276 1 0 0 0
|
| 592 |
+
136277 1 0 0 0
|
| 593 |
+
139278 1 0 0 0
|
| 594 |
+
139279 1 0 0 0
|
| 595 |
+
140280 1 0 0 0
|
| 596 |
+
140281 1 0 0 0
|
| 597 |
+
143282 1 0 0 0
|
| 598 |
+
144283 1 0 0 0
|
| 599 |
+
145284 1 0 0 0
|
| 600 |
+
148285 1 0 0 0
|
| 601 |
+
148286 1 0 0 0
|
| 602 |
+
149287 1 0 0 0
|
| 603 |
+
149288 1 0 0 0
|
| 604 |
+
150289 1 0 0 0
|
| 605 |
+
150290 1 0 0 0
|
| 606 |
+
151291 1 0 0 0
|
| 607 |
+
153292 1 0 0 0
|
| 608 |
+
153293 1 0 0 0
|
| 609 |
+
154294 1 0 0 0
|
| 610 |
+
155295 1 0 0 0
|
| 611 |
+
156296 1 0 0 0
|
| 612 |
+
159297 1 0 0 0
|
| 613 |
+
159298 1 0 0 0
|
| 614 |
+
160299 1 0 0 0
|
| 615 |
+
161300 1 0 0 0
|
| 616 |
+
161301 1 0 0 0
|
| 617 |
+
161302 1 0 0 0
|
| 618 |
+
162303 1 0 0 0
|
| 619 |
+
162304 1 0 0 0
|
| 620 |
+
162305 1 0 0 0
|
| 621 |
+
163306 1 0 0 0
|
| 622 |
+
M END
|
| 623 |
+
$$$$
|
1kat/1kat_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kat/1kat_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nhx/1nhx_ligand.mol2
ADDED
|
@@ -0,0 +1,139 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Tue Oct 16 15:17:22 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nhx_ligand
|
| 7 |
+
60 63 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O33 35.8010 51.4460 34.0580 O.2 1 FTB -0.3860
|
| 14 |
+
2 C32 36.0990 51.3690 35.2450 C.2 1 FTB 0.1988
|
| 15 |
+
3 C34 35.5200 52.3910 36.1800 C.3 1 FTB 0.0313
|
| 16 |
+
4 N31 36.9390 50.3870 35.7390 N.am 1 FTB -0.2378
|
| 17 |
+
5 C28 37.6020 49.3190 35.0080 C.ar 1 FTB 0.0599
|
| 18 |
+
6 C29 38.5010 48.4660 35.6750 C.ar 1 FTB -0.0469
|
| 19 |
+
7 C30 39.1520 47.4290 34.9770 C.ar 1 FTB -0.0709
|
| 20 |
+
8 C27 37.3760 49.1210 33.6300 C.ar 1 FTB -0.0469
|
| 21 |
+
9 C26 38.0280 48.0880 32.9320 C.ar 1 FTB -0.0709
|
| 22 |
+
10 C25 38.9090 47.2310 33.6060 C.ar 1 FTB -0.0416
|
| 23 |
+
11 C24 39.6080 46.1290 32.8350 C.3 1 FTB 0.0446
|
| 24 |
+
12 C1 38.8310 44.8400 32.8870 C.2 1 FTB 0.1127
|
| 25 |
+
13 N2 39.1550 43.9000 33.8030 N.pl3 1 FTB -0.2279
|
| 26 |
+
14 C3 38.2640 42.9240 33.5450 C.2 1 FTB 0.1961
|
| 27 |
+
15 N6 38.2170 41.7490 34.2440 N.am 1 FTB -0.1723
|
| 28 |
+
16 C12 39.1590 41.4440 35.3460 C.3 1 FTB 0.0619
|
| 29 |
+
17 C13 40.2020 40.3990 34.8780 C.3 1 FTB -0.0269
|
| 30 |
+
18 C14 41.1370 39.9680 36.0180 C.3 1 FTB -0.0536
|
| 31 |
+
19 C15 41.9520 38.7370 35.6300 C.3 1 FTB -0.0652
|
| 32 |
+
20 C4 37.4460 43.2730 32.5150 C.2 1 FTB 0.0958
|
| 33 |
+
21 N5 37.7890 44.5060 32.0810 N.2 1 FTB -0.3409
|
| 34 |
+
22 C9 36.4470 42.4000 32.0870 C.2 1 FTB 0.1998
|
| 35 |
+
23 O10 35.6740 42.6810 31.1660 O.2 1 FTB -0.4092
|
| 36 |
+
24 N8 36.3800 41.1860 32.7780 N.am 1 FTB -0.1625
|
| 37 |
+
25 C7 37.2450 40.8590 33.8370 C.2 1 FTB 0.3271
|
| 38 |
+
26 O11 37.1310 39.7930 34.4150 O.2 1 FTB -0.3848
|
| 39 |
+
27 C16 35.6750 40.0310 32.1730 C.3 1 FTB 0.0930
|
| 40 |
+
28 C17 34.2810 40.0170 32.7520 C.ar 1 FTB 0.0176
|
| 41 |
+
29 C18 34.0250 40.3500 34.1000 C.ar 1 FTB -0.0597
|
| 42 |
+
30 C19 32.7130 40.3340 34.6040 C.ar 1 FTB -0.0725
|
| 43 |
+
31 C20 31.6510 39.9680 33.7640 C.ar 1 FTB -0.0706
|
| 44 |
+
32 C21 31.8990 39.6340 32.4210 C.ar 1 FTB -0.0348
|
| 45 |
+
33 C22 33.2120 39.6650 31.9230 C.ar 1 FTB 0.1354
|
| 46 |
+
34 F 33.4370 39.3320 30.6350 F 1 FTB -0.1890
|
| 47 |
+
35 H1 35.8744 52.1947 37.2027 H 1 FTB 0.0471
|
| 48 |
+
36 H2 34.4220 52.3308 36.1546 H 1 FTB 0.0471
|
| 49 |
+
37 H3 35.8395 53.3962 35.8679 H 1 FTB 0.0471
|
| 50 |
+
38 H4 37.1122 50.4152 36.7235 H 1 FTB 0.2235
|
| 51 |
+
39 H5 38.6940 48.6075 36.7323 H 1 FTB 0.0488
|
| 52 |
+
40 H6 39.8446 46.7797 35.5003 H 1 FTB 0.0524
|
| 53 |
+
41 H7 36.6906 49.7736 33.1015 H 1 FTB 0.0488
|
| 54 |
+
42 H8 37.8488 47.9546 31.8713 H 1 FTB 0.0524
|
| 55 |
+
43 H9 40.6040 45.9637 33.2717 H 1 FTB 0.0611
|
| 56 |
+
44 H10 39.7148 46.4397 31.7852 H 1 FTB 0.0611
|
| 57 |
+
45 H11 39.8962 43.9243 34.5178 H 1 FTB 0.2381
|
| 58 |
+
46 H12 38.5990 41.0411 36.2028 H 1 FTB 0.0595
|
| 59 |
+
47 H13 39.6774 42.3661 35.6476 H 1 FTB 0.0595
|
| 60 |
+
48 H14 40.8061 40.8375 34.0700 H 1 FTB 0.0290
|
| 61 |
+
49 H15 39.6715 39.5127 34.4997 H 1 FTB 0.0290
|
| 62 |
+
50 H16 40.5336 39.7328 36.9071 H 1 FTB 0.0263
|
| 63 |
+
51 H17 41.8246 40.7947 36.2497 H 1 FTB 0.0263
|
| 64 |
+
52 H18 42.6097 38.4545 36.4653 H 1 FTB 0.0230
|
| 65 |
+
53 H19 42.5624 38.9657 34.7439 H 1 FTB 0.0230
|
| 66 |
+
54 H20 41.2713 37.9037 35.4013 H 1 FTB 0.0230
|
| 67 |
+
55 H21 36.1976 39.0958 32.4222 H 1 FTB 0.0732
|
| 68 |
+
56 H22 35.6296 40.1456 31.0799 H 1 FTB 0.0732
|
| 69 |
+
57 H23 34.8477 40.6204 34.7521 H 1 FTB 0.0546
|
| 70 |
+
58 H24 32.5229 40.6032 35.6367 H 1 FTB 0.0565
|
| 71 |
+
59 H25 30.6385 39.9426 34.1505 H 1 FTB 0.0549
|
| 72 |
+
60 H26 31.0783 39.3530 31.7710 H 1 FTB 0.0585
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 2 2
|
| 75 |
+
2 2 3 1
|
| 76 |
+
3 2 4 am
|
| 77 |
+
4 4 5 1
|
| 78 |
+
5 5 6 ar
|
| 79 |
+
6 5 8 ar
|
| 80 |
+
7 6 7 ar
|
| 81 |
+
8 7 10 ar
|
| 82 |
+
9 8 9 ar
|
| 83 |
+
10 9 10 ar
|
| 84 |
+
11 10 11 1
|
| 85 |
+
12 11 12 1
|
| 86 |
+
13 12 13 1
|
| 87 |
+
14 12 21 2
|
| 88 |
+
15 13 14 1
|
| 89 |
+
16 14 15 1
|
| 90 |
+
17 14 20 2
|
| 91 |
+
18 15 16 1
|
| 92 |
+
19 15 25 am
|
| 93 |
+
20 16 17 1
|
| 94 |
+
21 17 18 1
|
| 95 |
+
22 18 19 1
|
| 96 |
+
23 20 21 1
|
| 97 |
+
24 20 22 1
|
| 98 |
+
25 22 23 2
|
| 99 |
+
26 22 24 am
|
| 100 |
+
27 24 25 am
|
| 101 |
+
28 24 27 1
|
| 102 |
+
29 25 26 2
|
| 103 |
+
30 27 28 1
|
| 104 |
+
31 28 29 ar
|
| 105 |
+
32 28 33 ar
|
| 106 |
+
33 29 30 ar
|
| 107 |
+
34 30 31 ar
|
| 108 |
+
35 31 32 ar
|
| 109 |
+
36 32 33 ar
|
| 110 |
+
37 33 34 1
|
| 111 |
+
38 3 35 1
|
| 112 |
+
39 3 36 1
|
| 113 |
+
40 3 37 1
|
| 114 |
+
41 4 38 1
|
| 115 |
+
42 6 39 1
|
| 116 |
+
43 7 40 1
|
| 117 |
+
44 8 41 1
|
| 118 |
+
45 9 42 1
|
| 119 |
+
46 11 43 1
|
| 120 |
+
47 11 44 1
|
| 121 |
+
48 13 45 1
|
| 122 |
+
49 16 46 1
|
| 123 |
+
50 16 47 1
|
| 124 |
+
51 17 48 1
|
| 125 |
+
52 17 49 1
|
| 126 |
+
53 18 50 1
|
| 127 |
+
54 18 51 1
|
| 128 |
+
55 19 52 1
|
| 129 |
+
56 19 53 1
|
| 130 |
+
57 19 54 1
|
| 131 |
+
58 27 55 1
|
| 132 |
+
59 27 56 1
|
| 133 |
+
60 29 57 1
|
| 134 |
+
61 30 58 1
|
| 135 |
+
62 31 59 1
|
| 136 |
+
63 32 60 1
|
| 137 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 138 |
+
1 FTB 1
|
| 139 |
+
|
1nhx/1nhx_ligand.sdf
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nhx_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
59 62 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
35.8010 51.4460 34.0580 O 0 0 0 0 0
|
| 6 |
+
36.0990 51.3690 35.2450 C 0 0 0 0 0
|
| 7 |
+
35.5200 52.3910 36.1800 C 0 0 0 0 0
|
| 8 |
+
36.9390 50.3870 35.7390 N 0 0 0 0 0
|
| 9 |
+
37.6020 49.3190 35.0080 C 0 0 0 0 0
|
| 10 |
+
38.5010 48.4660 35.6750 C 0 0 0 0 0
|
| 11 |
+
39.1520 47.4290 34.9770 C 0 0 0 0 0
|
| 12 |
+
37.3760 49.1210 33.6300 C 0 0 0 0 0
|
| 13 |
+
38.0280 48.0880 32.9320 C 0 0 0 0 0
|
| 14 |
+
38.9090 47.2310 33.6060 C 0 0 0 0 0
|
| 15 |
+
39.6080 46.1290 32.8350 C 0 0 0 0 0
|
| 16 |
+
38.8310 44.8400 32.8870 C 0 0 0 0 0
|
| 17 |
+
39.1550 43.9000 33.8030 N 0 0 0 0 0
|
| 18 |
+
38.2640 42.9240 33.5450 C 0 0 0 0 0
|
| 19 |
+
38.2170 41.7490 34.2440 N 0 0 0 0 0
|
| 20 |
+
39.1590 41.4440 35.3460 C 0 0 0 0 0
|
| 21 |
+
40.2020 40.3990 34.8780 C 0 0 0 0 0
|
| 22 |
+
41.1370 39.9680 36.0180 C 0 0 0 0 0
|
| 23 |
+
41.9520 38.7370 35.6300 C 0 0 0 0 0
|
| 24 |
+
37.4460 43.2730 32.5150 C 0 0 0 0 0
|
| 25 |
+
37.7890 44.5060 32.0810 N 0 0 0 0 0
|
| 26 |
+
36.4470 42.4000 32.0870 C 0 0 0 0 0
|
| 27 |
+
35.6740 42.6810 31.1660 O 0 0 0 0 0
|
| 28 |
+
36.3800 41.1860 32.7780 N 0 0 0 0 0
|
| 29 |
+
37.2450 40.8590 33.8370 C 0 0 0 0 0
|
| 30 |
+
37.1310 39.7930 34.4150 O 0 0 0 0 0
|
| 31 |
+
35.6750 40.0310 32.1730 C 0 0 0 0 0
|
| 32 |
+
34.2810 40.0170 32.7520 C 0 0 0 0 0
|
| 33 |
+
34.0250 40.3500 34.1000 C 0 0 0 0 0
|
| 34 |
+
32.7130 40.3340 34.6040 C 0 0 0 0 0
|
| 35 |
+
31.6510 39.9680 33.7640 C 0 0 0 0 0
|
| 36 |
+
31.8990 39.6340 32.4210 C 0 0 0 0 0
|
| 37 |
+
33.2120 39.6650 31.9230 C 0 0 0 0 0
|
| 38 |
+
33.4370 39.3320 30.6350 F 0 0 0 0 0
|
| 39 |
+
35.8372 53.3866 35.8696 H 0 0 0 0 0
|
| 40 |
+
34.4320 52.3304 36.1539 H 0 0 0 0 0
|
| 41 |
+
35.8719 52.1955 37.1929 H 0 0 0 0 0
|
| 42 |
+
37.1156 50.4158 36.7432 H 0 0 0 0 0
|
| 43 |
+
38.6950 48.6083 36.7381 H 0 0 0 0 0
|
| 44 |
+
39.8484 46.7762 35.5032 H 0 0 0 0 0
|
| 45 |
+
36.6868 49.7772 33.0985 H 0 0 0 0 0
|
| 46 |
+
37.8478 47.9539 31.8654 H 0 0 0 0 0
|
| 47 |
+
40.5865 45.9605 33.2846 H 0 0 0 0 0
|
| 48 |
+
39.6945 46.4380 31.7933 H 0 0 0 0 0
|
| 49 |
+
38.6024 41.0408 36.1920 H 0 0 0 0 0
|
| 50 |
+
39.6746 42.3582 35.6401 H 0 0 0 0 0
|
| 51 |
+
40.8081 40.8507 34.0927 H 0 0 0 0 0
|
| 52 |
+
39.6665 39.5177 34.5250 H 0 0 0 0 0
|
| 53 |
+
40.5311 39.7227 36.8903 H 0 0 0 0 0
|
| 54 |
+
41.8244 40.7865 36.2317 H 0 0 0 0 0
|
| 55 |
+
41.2764 37.9121 35.4036 H 0 0 0 0 0
|
| 56 |
+
42.5563 38.9649 34.7519 H 0 0 0 0 0
|
| 57 |
+
42.6032 38.4581 36.4584 H 0 0 0 0 0
|
| 58 |
+
36.1959 39.0998 32.3956 H 0 0 0 0 0
|
| 59 |
+
35.6422 40.1230 31.0874 H 0 0 0 0 0
|
| 60 |
+
34.8522 40.6219 34.7557 H 0 0 0 0 0
|
| 61 |
+
32.5218 40.6047 35.6424 H 0 0 0 0 0
|
| 62 |
+
30.6329 39.9425 34.1526 H 0 0 0 0 0
|
| 63 |
+
31.0737 39.3515 31.7674 H 0 0 0 0 0
|
| 64 |
+
1 2 2 0 0 0
|
| 65 |
+
2 3 1 0 0 0
|
| 66 |
+
2 4 1 0 0 0
|
| 67 |
+
4 5 1 0 0 0
|
| 68 |
+
5 6 4 0 0 0
|
| 69 |
+
5 8 4 0 0 0
|
| 70 |
+
6 7 4 0 0 0
|
| 71 |
+
7 10 4 0 0 0
|
| 72 |
+
8 9 4 0 0 0
|
| 73 |
+
9 10 4 0 0 0
|
| 74 |
+
10 11 1 0 0 0
|
| 75 |
+
11 12 1 0 0 0
|
| 76 |
+
12 13 4 0 0 0
|
| 77 |
+
12 21 4 0 0 0
|
| 78 |
+
13 14 4 0 0 0
|
| 79 |
+
14 15 1 0 0 0
|
| 80 |
+
14 20 4 0 0 0
|
| 81 |
+
15 16 1 0 0 0
|
| 82 |
+
15 25 1 0 0 0
|
| 83 |
+
16 17 1 0 0 0
|
| 84 |
+
17 18 1 0 0 0
|
| 85 |
+
18 19 1 0 0 0
|
| 86 |
+
20 21 4 0 0 0
|
| 87 |
+
20 22 1 0 0 0
|
| 88 |
+
22 23 2 0 0 0
|
| 89 |
+
22 24 1 0 0 0
|
| 90 |
+
24 25 1 0 0 0
|
| 91 |
+
24 27 1 0 0 0
|
| 92 |
+
25 26 2 0 0 0
|
| 93 |
+
27 28 1 0 0 0
|
| 94 |
+
28 29 4 0 0 0
|
| 95 |
+
28 33 4 0 0 0
|
| 96 |
+
29 30 4 0 0 0
|
| 97 |
+
30 31 4 0 0 0
|
| 98 |
+
31 32 4 0 0 0
|
| 99 |
+
32 33 4 0 0 0
|
| 100 |
+
33 34 1 0 0 0
|
| 101 |
+
3 35 1 0 0 0
|
| 102 |
+
3 36 1 0 0 0
|
| 103 |
+
3 37 1 0 0 0
|
| 104 |
+
4 38 1 0 0 0
|
| 105 |
+
6 39 1 0 0 0
|
| 106 |
+
7 40 1 0 0 0
|
| 107 |
+
8 41 1 0 0 0
|
| 108 |
+
9 42 1 0 0 0
|
| 109 |
+
11 43 1 0 0 0
|
| 110 |
+
11 44 1 0 0 0
|
| 111 |
+
16 45 1 0 0 0
|
| 112 |
+
16 46 1 0 0 0
|
| 113 |
+
17 47 1 0 0 0
|
| 114 |
+
17 48 1 0 0 0
|
| 115 |
+
18 49 1 0 0 0
|
| 116 |
+
18 50 1 0 0 0
|
| 117 |
+
19 51 1 0 0 0
|
| 118 |
+
19 52 1 0 0 0
|
| 119 |
+
19 53 1 0 0 0
|
| 120 |
+
27 54 1 0 0 0
|
| 121 |
+
27 55 1 0 0 0
|
| 122 |
+
29 56 1 0 0 0
|
| 123 |
+
30 57 1 0 0 0
|
| 124 |
+
31 58 1 0 0 0
|
| 125 |
+
32 59 1 0 0 0
|
| 126 |
+
M END
|
| 127 |
+
$$$$
|
1nhx/1nhx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nhx/1nhx_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oay/1oay_ligand.mol2
ADDED
|
@@ -0,0 +1,59 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1oay_ligand
|
| 7 |
+
21 22 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O3 40.5940 53.8500 81.7770 O.2 1 FUR -0.4716
|
| 14 |
+
2 N1 39.4910 54.2830 81.4830 N.2 1 FUR -0.1469
|
| 15 |
+
3 O2 38.9170 55.0460 82.2420 O.2 1 FUR -0.4716
|
| 16 |
+
4 C1 38.9110 53.9290 80.3370 C.2 1 FUR 0.2857
|
| 17 |
+
5 O1 37.8950 54.6490 79.4890 O.3 1 FUR -0.1675
|
| 18 |
+
6 C2 39.0260 52.9210 79.6500 C.2 1 FUR 0.0438
|
| 19 |
+
7 C3 38.4440 52.8150 78.7030 C.2 1 FUR 0.0264
|
| 20 |
+
8 C4 37.6690 53.6930 78.3500 C.2 1 FUR 0.2248
|
| 21 |
+
9 C5 36.9260 53.7860 77.3400 C.2 1 FUR 0.1754
|
| 22 |
+
10 N2 36.1130 53.9850 76.4430 N.2 1 FUR -0.0066
|
| 23 |
+
11 N3 35.6940 52.9440 75.5820 N.am 1 FUR 0.0558
|
| 24 |
+
12 C8 34.5700 53.0240 74.8980 C.2 1 FUR 0.5838
|
| 25 |
+
13 O5 33.7560 53.9340 74.8900 O.2 1 FUR -0.2499
|
| 26 |
+
14 C6 36.4580 51.7210 75.3730 C.2 1 FUR 0.2733
|
| 27 |
+
15 C7 35.5630 50.9720 74.3700 C.2 1 FUR 0.2573
|
| 28 |
+
16 O4 34.4330 51.8160 74.1190 O.3 1 FUR -0.0790
|
| 29 |
+
17 H1 39.6990 52.1247 79.9645 H 1 FUR 0.0700
|
| 30 |
+
18 H2 38.5672 51.9238 78.0894 H 1 FUR 0.0872
|
| 31 |
+
19 H3 37.5059 53.0725 76.7564 H 1 FUR 0.1412
|
| 32 |
+
20 H4 37.4084 51.4180 75.8099 H 1 FUR 0.1654
|
| 33 |
+
21 H5 35.7518 49.9914 73.9356 H 1 FUR 0.2030
|
| 34 |
+
@<TRIPOS>BOND
|
| 35 |
+
1 1 2 2
|
| 36 |
+
2 2 3 2
|
| 37 |
+
3 2 4 1
|
| 38 |
+
4 4 5 1
|
| 39 |
+
5 4 6 2
|
| 40 |
+
6 5 8 1
|
| 41 |
+
7 6 7 1
|
| 42 |
+
8 7 8 2
|
| 43 |
+
9 8 9 1
|
| 44 |
+
10 9 10 2
|
| 45 |
+
11 10 11 1
|
| 46 |
+
12 11 12 am
|
| 47 |
+
13 11 14 am
|
| 48 |
+
14 12 13 2
|
| 49 |
+
15 12 16 1
|
| 50 |
+
16 14 15 2
|
| 51 |
+
17 15 16 1
|
| 52 |
+
18 6 17 1
|
| 53 |
+
19 7 18 1
|
| 54 |
+
20 9 19 1
|
| 55 |
+
21 14 20 1
|
| 56 |
+
22 15 21 1
|
| 57 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 58 |
+
1 FUR 1
|
| 59 |
+
|
1oay/1oay_ligand.sdf
ADDED
|
@@ -0,0 +1,49 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1oay_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
21 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
40.5940 53.8500 81.7770 O 0 0 0 0 0
|
| 6 |
+
39.4910 54.2830 81.4830 N 0 0 0 0 0
|
| 7 |
+
38.9170 55.0460 82.2420 O 0 0 0 0 0
|
| 8 |
+
38.9110 53.9290 80.3370 C 0 0 0 0 0
|
| 9 |
+
37.8950 54.6490 79.4890 O 0 0 0 0 0
|
| 10 |
+
39.0260 52.9210 79.6500 C 0 0 0 0 0
|
| 11 |
+
38.4440 52.8150 78.7030 C 0 0 0 0 0
|
| 12 |
+
37.6690 53.6930 78.3500 C 0 0 0 0 0
|
| 13 |
+
36.9260 53.7860 77.3400 C 0 0 0 0 0
|
| 14 |
+
36.1130 53.9850 76.4430 N 0 0 0 0 0
|
| 15 |
+
35.6940 52.9440 75.5820 N 0 0 0 0 0
|
| 16 |
+
34.5700 53.0240 74.8980 C 0 0 0 0 0
|
| 17 |
+
33.7560 53.9340 74.8900 O 0 0 0 0 0
|
| 18 |
+
36.4580 51.7210 75.3730 C 0 0 0 0 0
|
| 19 |
+
35.5630 50.9720 74.3700 C 0 0 0 0 0
|
| 20 |
+
34.4330 51.8160 74.1190 O 0 0 0 0 0
|
| 21 |
+
39.6996 52.1240 79.9648 H 0 0 0 0 0
|
| 22 |
+
38.5673 51.9230 78.0889 H 0 0 0 0 0
|
| 23 |
+
37.5065 53.0719 76.7559 H 0 0 0 0 0
|
| 24 |
+
37.4093 51.4177 75.8103 H 0 0 0 0 0
|
| 25 |
+
35.7520 49.9905 73.9352 H 0 0 0 0 0
|
| 26 |
+
1 2 2 0 0 0
|
| 27 |
+
2 3 2 0 0 0
|
| 28 |
+
2 4 1 0 0 0
|
| 29 |
+
4 5 4 0 0 0
|
| 30 |
+
4 6 4 0 0 0
|
| 31 |
+
5 8 4 0 0 0
|
| 32 |
+
6 7 4 0 0 0
|
| 33 |
+
7 8 4 0 0 0
|
| 34 |
+
8 9 1 0 0 0
|
| 35 |
+
9 10 2 0 0 0
|
| 36 |
+
10 11 1 0 0 0
|
| 37 |
+
11 12 1 0 0 0
|
| 38 |
+
11 14 1 0 0 0
|
| 39 |
+
12 13 2 0 0 0
|
| 40 |
+
12 16 1 0 0 0
|
| 41 |
+
14 15 2 0 0 0
|
| 42 |
+
15 16 1 0 0 0
|
| 43 |
+
6 17 1 0 0 0
|
| 44 |
+
7 18 1 0 0 0
|
| 45 |
+
9 19 1 0 0 0
|
| 46 |
+
14 20 1 0 0 0
|
| 47 |
+
15 21 1 0 0 0
|
| 48 |
+
M END
|
| 49 |
+
$$$$
|
1oay/1oay_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oay/1oay_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oth/1oth_ligand.mol2
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1oth_ligand
|
| 7 |
+
29 28 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 5.1240 4.3770 -23.5400 N.4 1 PAO 0.2327
|
| 14 |
+
2 CA 3.9640 4.1260 -22.7050 C.3 1 PAO 0.0284
|
| 15 |
+
3 CB 3.0140 3.1880 -23.4580 C.3 1 PAO 0.0042
|
| 16 |
+
4 CG 1.6420 2.9820 -22.8120 C.3 1 PAO -0.0261
|
| 17 |
+
5 CD 0.8040 1.9740 -23.6080 C.3 1 PAO 0.0312
|
| 18 |
+
6 NE -0.6030 2.0950 -23.2570 N.am 1 PAO -0.2858
|
| 19 |
+
7 C 4.4530 3.4980 -21.4060 C.2 1 PAO 0.0844
|
| 20 |
+
8 O 4.0350 3.9450 -20.3410 O.co2 1 PAO -0.5643
|
| 21 |
+
9 OXT 5.2710 2.5840 -21.4690 O.co2 1 PAO -0.5643
|
| 22 |
+
10 C1 -1.4600 1.0690 -23.2840 C.2 1 PAO 0.1925
|
| 23 |
+
11 O1 -1.1480 -0.0840 -23.5820 O.2 1 PAO -0.3955
|
| 24 |
+
12 C1P -2.8640 1.4360 -22.8430 C.3 1 PAO 0.1083
|
| 25 |
+
13 P -3.1060 0.8570 -21.1450 P.3 1 PAO 0.0776
|
| 26 |
+
14 O1P -1.8480 1.2590 -20.2430 O.co2 1 PAO -0.5606
|
| 27 |
+
15 O2P -3.2630 -0.7220 -21.1320 O.co2 1 PAO -0.5606
|
| 28 |
+
16 O3P -4.4170 1.5340 -20.5410 O.co2 1 PAO -0.5606
|
| 29 |
+
17 H1 4.8286 4.7938 -24.4090 H 1 PAO 0.2010
|
| 30 |
+
18 H2 5.5970 3.5070 -23.7284 H 1 PAO 0.2010
|
| 31 |
+
19 H3 5.7521 5.0045 -23.0628 H 1 PAO 0.2010
|
| 32 |
+
20 H4 3.4453 5.0706 -22.4843 H 1 PAO 0.1024
|
| 33 |
+
21 H5 3.5015 2.2052 -23.5386 H 1 PAO 0.0339
|
| 34 |
+
22 H6 2.8558 3.6025 -24.4645 H 1 PAO 0.0339
|
| 35 |
+
23 H7 1.1113 3.9450 -22.7803 H 1 PAO 0.0288
|
| 36 |
+
24 H8 1.7798 2.6054 -21.7877 H 1 PAO 0.0288
|
| 37 |
+
25 H9 1.1484 0.9549 -23.3785 H 1 PAO 0.0520
|
| 38 |
+
26 H10 0.9273 2.1692 -24.6835 H 1 PAO 0.0520
|
| 39 |
+
27 H11 -0.9470 2.9925 -22.9811 H 1 PAO 0.1851
|
| 40 |
+
28 H12 -3.5983 0.9557 -23.5064 H 1 PAO 0.0692
|
| 41 |
+
29 H13 -2.9918 2.5278 -22.8839 H 1 PAO 0.0692
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 1 2 1
|
| 44 |
+
2 2 3 1
|
| 45 |
+
3 2 7 1
|
| 46 |
+
4 3 4 1
|
| 47 |
+
5 4 5 1
|
| 48 |
+
6 5 6 1
|
| 49 |
+
7 6 10 am
|
| 50 |
+
8 7 8 ar
|
| 51 |
+
9 7 9 ar
|
| 52 |
+
10 10 11 2
|
| 53 |
+
11 10 12 1
|
| 54 |
+
12 12 13 1
|
| 55 |
+
13 13 14 ar
|
| 56 |
+
14 13 15 ar
|
| 57 |
+
15 13 16 ar
|
| 58 |
+
16 1 17 1
|
| 59 |
+
17 1 18 1
|
| 60 |
+
18 1 19 1
|
| 61 |
+
19 2 20 1
|
| 62 |
+
20 3 21 1
|
| 63 |
+
21 3 22 1
|
| 64 |
+
22 4 23 1
|
| 65 |
+
23 4 24 1
|
| 66 |
+
24 5 25 1
|
| 67 |
+
25 5 26 1
|
| 68 |
+
26 6 27 1
|
| 69 |
+
27 12 28 1
|
| 70 |
+
28 12 29 1
|
| 71 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 72 |
+
1 PAO 1
|
| 73 |
+
|
1oth/1oth_ligand.sdf
ADDED
|
@@ -0,0 +1,69 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1oth_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
32 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
5.1240 4.3770 -23.5400 N 0 3 0 0 0
|
| 6 |
+
3.9640 4.1260 -22.7050 C 0 0 0 0 0
|
| 7 |
+
3.0140 3.1880 -23.4580 C 0 0 0 0 0
|
| 8 |
+
1.6420 2.9820 -22.8120 C 0 0 0 0 0
|
| 9 |
+
0.8040 1.9740 -23.6080 C 0 0 0 0 0
|
| 10 |
+
-0.6030 2.0950 -23.2570 N 0 0 0 0 0
|
| 11 |
+
4.4530 3.4980 -21.4060 C 0 0 0 0 0
|
| 12 |
+
4.0350 3.9450 -20.3410 O 0 0 0 0 0
|
| 13 |
+
5.2710 2.5840 -21.4690 O 0 0 0 0 0
|
| 14 |
+
-1.4600 1.0690 -23.2840 C 0 0 0 0 0
|
| 15 |
+
-1.1480 -0.0840 -23.5820 O 0 0 0 0 0
|
| 16 |
+
-2.8640 1.4360 -22.8430 C 0 0 0 0 0
|
| 17 |
+
-3.1060 0.8570 -21.1450 P 0 0 0 0 0
|
| 18 |
+
-1.8480 1.2590 -20.2430 O 0 0 0 0 0
|
| 19 |
+
-3.2630 -0.7220 -21.1320 O 0 0 0 0 0
|
| 20 |
+
-4.4170 1.5340 -20.5410 O 0 0 0 0 0
|
| 21 |
+
4.8239 4.7987 -24.4189 H 0 0 0 0 0
|
| 22 |
+
5.7588 5.0120 -23.0561 H 0 0 0 0 0
|
| 23 |
+
5.6018 3.4961 -23.7299 H 0 0 0 0 0
|
| 24 |
+
3.4240 5.0443 -22.4741 H 0 0 0 0 0
|
| 25 |
+
3.4962 2.2107 -23.4806 H 0 0 0 0 0
|
| 26 |
+
2.8334 3.6449 -24.4310 H 0 0 0 0 0
|
| 27 |
+
1.1168 3.9370 -22.7956 H 0 0 0 0 0
|
| 28 |
+
1.7856 2.5967 -21.8025 H 0 0 0 0 0
|
| 29 |
+
1.1433 0.9654 -23.3721 H 0 0 0 0 0
|
| 30 |
+
0.9230 2.1755 -24.6726 H 0 0 0 0 0
|
| 31 |
+
-0.9539 3.0105 -22.9756 H 0 0 0 0 0
|
| 32 |
+
3.4076 4.6504 -20.5155 H 0 0 0 0 0
|
| 33 |
+
-3.5945 0.9675 -23.5025 H 0 0 0 0 0
|
| 34 |
+
-2.9968 2.5169 -22.8890 H 0 0 0 0 0
|
| 35 |
+
-1.7459 2.2135 -20.2455 H 0 0 0 0 0
|
| 36 |
+
-4.3165 2.4887 -20.5513 H 0 0 0 0 0
|
| 37 |
+
1 2 1 0 0 0
|
| 38 |
+
2 3 1 0 0 0
|
| 39 |
+
2 7 1 0 0 0
|
| 40 |
+
3 4 1 0 0 0
|
| 41 |
+
4 5 1 0 0 0
|
| 42 |
+
5 6 1 0 0 0
|
| 43 |
+
6 10 1 0 0 0
|
| 44 |
+
7 8 1 0 0 0
|
| 45 |
+
7 9 2 0 0 0
|
| 46 |
+
10 11 2 0 0 0
|
| 47 |
+
10 12 1 0 0 0
|
| 48 |
+
12 13 1 0 0 0
|
| 49 |
+
13 14 1 0 0 0
|
| 50 |
+
13 15 2 0 0 0
|
| 51 |
+
13 16 1 0 0 0
|
| 52 |
+
1 17 1 0 0 0
|
| 53 |
+
1 18 1 0 0 0
|
| 54 |
+
1 19 1 0 0 0
|
| 55 |
+
2 20 1 0 0 0
|
| 56 |
+
3 21 1 0 0 0
|
| 57 |
+
3 22 1 0 0 0
|
| 58 |
+
4 23 1 0 0 0
|
| 59 |
+
4 24 1 0 0 0
|
| 60 |
+
5 25 1 0 0 0
|
| 61 |
+
5 26 1 0 0 0
|
| 62 |
+
6 27 1 0 0 0
|
| 63 |
+
8 28 1 0 0 0
|
| 64 |
+
12 29 1 0 0 0
|
| 65 |
+
12 30 1 0 0 0
|
| 66 |
+
14 31 1 0 0 0
|
| 67 |
+
16 32 1 0 0 0
|
| 68 |
+
M END
|
| 69 |
+
$$$$
|
1oth/1oth_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1oth/1oth_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t4j/1t4j_ligand.mol2
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1t4j_ligand
|
| 7 |
+
60 64 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O36 63.2570 34.3370 23.6600 O.2 1 FRJ -0.1451
|
| 14 |
+
2 S33 62.0380 33.5910 24.0420 S.o2 1 FRJ 0.0907
|
| 15 |
+
3 O35 62.3910 32.6040 25.0870 O.2 1 FRJ -0.1451
|
| 16 |
+
4 N34 60.8520 34.6750 24.6580 N.am 1 FRJ -0.1460
|
| 17 |
+
5 C37 59.9690 34.2110 25.6890 C.2 1 FRJ 0.2004
|
| 18 |
+
6 N38 60.0220 32.9750 26.1900 N.2 1 FRJ -0.3304
|
| 19 |
+
7 C39 59.0610 32.8340 27.1420 C.2 1 FRJ -0.0509
|
| 20 |
+
8 C40 58.3010 33.9790 27.3290 C.2 1 FRJ -0.0108
|
| 21 |
+
9 S41 58.8050 35.2310 26.3010 S.3 1 FRJ 0.0063
|
| 22 |
+
10 C30 61.4410 32.8150 22.6180 C.ar 1 FRJ 0.0984
|
| 23 |
+
11 C31 60.5580 33.4940 21.7690 C.ar 1 FRJ -0.0507
|
| 24 |
+
12 C32 60.0840 32.8750 20.6140 C.ar 1 FRJ -0.0437
|
| 25 |
+
13 C29 61.8530 31.5180 22.3010 C.ar 1 FRJ -0.0507
|
| 26 |
+
14 C28 61.3770 30.9000 21.1460 C.ar 1 FRJ -0.0437
|
| 27 |
+
15 C27 60.4890 31.5730 20.3050 C.ar 1 FRJ 0.0625
|
| 28 |
+
16 N16 60.0520 30.9390 19.1870 N.am 1 FRJ -0.1881
|
| 29 |
+
17 S15 58.5750 31.3190 18.3950 S.o2 1 FRJ 0.0837
|
| 30 |
+
18 O17 58.4170 30.3380 17.3030 O.2 1 FRJ -0.1459
|
| 31 |
+
19 O18 58.5930 32.6890 17.8380 O.2 1 FRJ -0.1459
|
| 32 |
+
20 C2 57.2850 31.1410 19.5120 C.ar 1 FRJ 0.0999
|
| 33 |
+
21 C1 56.2520 32.0960 19.6320 C.ar 1 FRJ -0.0526
|
| 34 |
+
22 C3 57.3150 29.9900 20.2930 C.ar 1 FRJ -0.0064
|
| 35 |
+
23 C6 56.2840 29.8260 21.1900 C.ar 1 FRJ 0.1286
|
| 36 |
+
24 O7 56.0860 28.7980 22.0490 O.3 1 FRJ -0.2376
|
| 37 |
+
25 C5 55.2070 30.8100 21.3240 C.ar 1 FRJ -0.0033
|
| 38 |
+
26 C4 55.1930 31.9540 20.5440 C.ar 1 FRJ -0.0722
|
| 39 |
+
27 C9 54.3580 30.3330 22.4570 C.2 1 FRJ 0.0479
|
| 40 |
+
28 C8 54.8680 29.1160 22.7810 C.2 1 FRJ 0.1324
|
| 41 |
+
29 C13 54.3410 28.1640 23.8370 C.3 1 FRJ 0.0229
|
| 42 |
+
30 C14 55.3440 27.0520 24.1310 C.3 1 FRJ -0.0481
|
| 43 |
+
31 C10 53.1240 30.6690 22.7650 C.2 1 FRJ 0.1218
|
| 44 |
+
32 O12 52.4580 30.9860 21.7920 O.2 1 FRJ -0.3985
|
| 45 |
+
33 C11 52.2670 30.4680 23.9520 C.ar 1 FRJ 0.0198
|
| 46 |
+
34 C19 52.9930 30.0740 25.0670 C.ar 1 FRJ -0.0403
|
| 47 |
+
35 C20 52.4290 29.8970 26.3060 C.ar 1 FRJ 0.0492
|
| 48 |
+
36 BR26 53.4780 29.3240 27.7420 Br 1 FRJ -0.0557
|
| 49 |
+
37 C21 51.0050 30.1780 26.4840 C.ar 1 FRJ 0.1133
|
| 50 |
+
38 O25 50.4470 30.0430 27.5920 O.3 1 FRJ -0.3255
|
| 51 |
+
39 C22 50.2750 30.6310 25.2900 C.ar 1 FRJ 0.0492
|
| 52 |
+
40 C23 50.9090 30.7880 24.0560 C.ar 1 FRJ -0.0403
|
| 53 |
+
41 BR24 48.4610 30.9660 25.5520 Br 1 FRJ -0.0557
|
| 54 |
+
42 H1 60.7799 35.6079 24.3051 H 1 FRJ 0.2341
|
| 55 |
+
43 H2 58.9038 31.9133 27.7020 H 1 FRJ 0.0489
|
| 56 |
+
44 H3 57.4846 34.0636 28.0447 H 1 FRJ 0.0553
|
| 57 |
+
45 H4 60.2428 34.5026 22.0107 H 1 FRJ 0.0591
|
| 58 |
+
46 H5 59.4024 33.4021 19.9562 H 1 FRJ 0.0482
|
| 59 |
+
47 H6 62.5421 30.9930 22.9527 H 1 FRJ 0.0591
|
| 60 |
+
48 H7 61.6972 29.8940 20.9001 H 1 FRJ 0.0482
|
| 61 |
+
49 H8 60.6205 30.2112 18.8034 H 1 FRJ 0.2162
|
| 62 |
+
50 H9 56.2771 32.9731 18.9955 H 1 FRJ 0.0540
|
| 63 |
+
51 H10 58.1102 29.2593 20.1998 H 1 FRJ 0.0575
|
| 64 |
+
52 H11 54.4094 32.6978 20.6321 H 1 FRJ 0.0521
|
| 65 |
+
53 H12 53.4030 27.7149 23.4786 H 1 FRJ 0.0520
|
| 66 |
+
54 H13 54.1482 28.7265 24.7624 H 1 FRJ 0.0520
|
| 67 |
+
55 H14 54.9324 26.3806 24.8990 H 1 FRJ 0.0261
|
| 68 |
+
56 H15 56.2839 27.4927 24.4949 H 1 FRJ 0.0261
|
| 69 |
+
57 H16 55.5387 26.4811 23.2111 H 1 FRJ 0.0261
|
| 70 |
+
58 H17 54.0566 29.8975 24.9542 H 1 FRJ 0.0693
|
| 71 |
+
59 H18 49.5281 30.2703 27.5123 H 1 FRJ 0.2529
|
| 72 |
+
60 H19 50.3595 31.1509 23.1949 H 1 FRJ 0.0693
|
| 73 |
+
@<TRIPOS>BOND
|
| 74 |
+
1 1 2 2
|
| 75 |
+
2 2 3 2
|
| 76 |
+
3 2 4 am
|
| 77 |
+
4 2 10 1
|
| 78 |
+
5 4 5 1
|
| 79 |
+
6 5 6 2
|
| 80 |
+
7 5 9 1
|
| 81 |
+
8 6 7 1
|
| 82 |
+
9 7 8 2
|
| 83 |
+
10 8 9 1
|
| 84 |
+
11 10 11 ar
|
| 85 |
+
12 10 13 ar
|
| 86 |
+
13 11 12 ar
|
| 87 |
+
14 12 15 ar
|
| 88 |
+
15 13 14 ar
|
| 89 |
+
16 14 15 ar
|
| 90 |
+
17 15 16 1
|
| 91 |
+
18 16 17 am
|
| 92 |
+
19 17 18 2
|
| 93 |
+
20 17 19 2
|
| 94 |
+
21 17 20 1
|
| 95 |
+
22 20 21 ar
|
| 96 |
+
23 20 22 ar
|
| 97 |
+
24 21 26 ar
|
| 98 |
+
25 22 23 ar
|
| 99 |
+
26 23 24 1
|
| 100 |
+
27 23 25 ar
|
| 101 |
+
28 24 28 1
|
| 102 |
+
29 25 26 ar
|
| 103 |
+
30 25 27 1
|
| 104 |
+
31 27 28 2
|
| 105 |
+
32 27 31 1
|
| 106 |
+
33 28 29 1
|
| 107 |
+
34 29 30 1
|
| 108 |
+
35 31 32 2
|
| 109 |
+
36 31 33 1
|
| 110 |
+
37 33 34 ar
|
| 111 |
+
38 33 40 ar
|
| 112 |
+
39 34 35 ar
|
| 113 |
+
40 35 36 1
|
| 114 |
+
41 35 37 ar
|
| 115 |
+
42 37 38 1
|
| 116 |
+
43 37 39 ar
|
| 117 |
+
44 39 40 ar
|
| 118 |
+
45 39 41 1
|
| 119 |
+
46 4 42 1
|
| 120 |
+
47 7 43 1
|
| 121 |
+
48 8 44 1
|
| 122 |
+
49 11 45 1
|
| 123 |
+
50 12 46 1
|
| 124 |
+
51 13 47 1
|
| 125 |
+
52 14 48 1
|
| 126 |
+
53 16 49 1
|
| 127 |
+
54 21 50 1
|
| 128 |
+
55 22 51 1
|
| 129 |
+
56 26 52 1
|
| 130 |
+
57 29 53 1
|
| 131 |
+
58 29 54 1
|
| 132 |
+
59 30 55 1
|
| 133 |
+
60 30 56 1
|
| 134 |
+
61 30 57 1
|
| 135 |
+
62 34 58 1
|
| 136 |
+
63 38 59 1
|
| 137 |
+
64 40 60 1
|
| 138 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 139 |
+
1 FRJ 1
|
| 140 |
+
|
1t4j/1t4j_ligand.sdf
ADDED
|
@@ -0,0 +1,130 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1t4j_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
60 64 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
63.2570 34.3370 23.6600 O 0 0 0 0 0
|
| 6 |
+
62.0380 33.5910 24.0420 S 0 0 0 0 0
|
| 7 |
+
62.3910 32.6040 25.0870 O 0 0 0 0 0
|
| 8 |
+
60.8520 34.6750 24.6580 N 0 0 0 0 0
|
| 9 |
+
59.9690 34.2110 25.6890 C 0 0 0 0 0
|
| 10 |
+
60.0220 32.9750 26.1900 N 0 0 0 0 0
|
| 11 |
+
59.0610 32.8340 27.1420 C 0 0 0 0 0
|
| 12 |
+
58.3010 33.9790 27.3290 C 0 0 0 0 0
|
| 13 |
+
58.8050 35.2310 26.3010 S 0 0 0 0 0
|
| 14 |
+
61.4410 32.8150 22.6180 C 0 0 0 0 0
|
| 15 |
+
60.5580 33.4940 21.7690 C 0 0 0 0 0
|
| 16 |
+
60.0840 32.8750 20.6140 C 0 0 0 0 0
|
| 17 |
+
61.8530 31.5180 22.3010 C 0 0 0 0 0
|
| 18 |
+
61.3770 30.9000 21.1460 C 0 0 0 0 0
|
| 19 |
+
60.4890 31.5730 20.3050 C 0 0 0 0 0
|
| 20 |
+
60.0520 30.9390 19.1870 N 0 0 0 0 0
|
| 21 |
+
58.5750 31.3190 18.3950 S 0 0 0 0 0
|
| 22 |
+
58.4170 30.3380 17.3030 O 0 0 0 0 0
|
| 23 |
+
58.5930 32.6890 17.8380 O 0 0 0 0 0
|
| 24 |
+
57.2850 31.1410 19.5120 C 0 0 0 0 0
|
| 25 |
+
56.2520 32.0960 19.6320 C 0 0 0 0 0
|
| 26 |
+
57.3150 29.9900 20.2930 C 0 0 0 0 0
|
| 27 |
+
56.2840 29.8260 21.1900 C 0 0 0 0 0
|
| 28 |
+
56.0860 28.7980 22.0490 O 0 0 0 0 0
|
| 29 |
+
55.2070 30.8100 21.3240 C 0 0 0 0 0
|
| 30 |
+
55.1930 31.9540 20.5440 C 0 0 0 0 0
|
| 31 |
+
54.3580 30.3330 22.4570 C 0 0 0 0 0
|
| 32 |
+
54.8680 29.1160 22.7810 C 0 0 0 0 0
|
| 33 |
+
54.3410 28.1640 23.8370 C 0 0 0 0 0
|
| 34 |
+
55.3440 27.0520 24.1310 C 0 0 0 0 0
|
| 35 |
+
53.1240 30.6690 22.7650 C 0 0 0 0 0
|
| 36 |
+
52.4580 30.9860 21.7920 O 0 0 0 0 0
|
| 37 |
+
52.2670 30.4680 23.9520 C 0 0 0 0 0
|
| 38 |
+
52.9930 30.0740 25.0670 C 0 0 0 0 0
|
| 39 |
+
52.4290 29.8970 26.3060 C 0 0 0 0 0
|
| 40 |
+
53.4780 29.3240 27.7420 Br 0 0 0 0 0
|
| 41 |
+
51.0050 30.1780 26.4840 C 0 0 0 0 0
|
| 42 |
+
50.4470 30.0430 27.5920 O 0 0 0 0 0
|
| 43 |
+
50.2750 30.6310 25.2900 C 0 0 0 0 0
|
| 44 |
+
50.9090 30.7880 24.0560 C 0 0 0 0 0
|
| 45 |
+
48.4610 30.9660 25.5520 Br 0 0 0 0 0
|
| 46 |
+
60.7784 35.6265 24.2980 H 0 0 0 0 0
|
| 47 |
+
58.9037 31.9125 27.7025 H 0 0 0 0 0
|
| 48 |
+
57.4838 34.0637 28.0453 H 0 0 0 0 0
|
| 49 |
+
60.2411 34.5082 22.0121 H 0 0 0 0 0
|
| 50 |
+
59.3986 33.4050 19.9526 H 0 0 0 0 0
|
| 51 |
+
62.5459 30.9901 22.9563 H 0 0 0 0 0
|
| 52 |
+
61.6990 29.8884 20.8987 H 0 0 0 0 0
|
| 53 |
+
60.6319 30.1967 18.7958 H 0 0 0 0 0
|
| 54 |
+
56.2772 32.9779 18.9920 H 0 0 0 0 0
|
| 55 |
+
58.1146 29.2552 20.1993 H 0 0 0 0 0
|
| 56 |
+
54.4050 32.7019 20.6326 H 0 0 0 0 0
|
| 57 |
+
53.4201 27.7122 23.4684 H 0 0 0 0 0
|
| 58 |
+
54.1667 28.7257 24.7547 H 0 0 0 0 0
|
| 59 |
+
55.5361 26.4872 23.2188 H 0 0 0 0 0
|
| 60 |
+
56.2748 27.4900 24.4915 H 0 0 0 0 0
|
| 61 |
+
54.9350 26.3874 24.8920 H 0 0 0 0 0
|
| 62 |
+
54.0625 29.8965 24.9536 H 0 0 0 0 0
|
| 63 |
+
49.5184 30.2727 27.5114 H 0 0 0 0 0
|
| 64 |
+
50.3565 31.1529 23.1902 H 0 0 0 0 0
|
| 65 |
+
1 2 2 0 0 0
|
| 66 |
+
2 3 2 0 0 0
|
| 67 |
+
2 4 1 0 0 0
|
| 68 |
+
2 10 1 0 0 0
|
| 69 |
+
4 5 1 0 0 0
|
| 70 |
+
5 6 4 0 0 0
|
| 71 |
+
5 9 4 0 0 0
|
| 72 |
+
6 7 4 0 0 0
|
| 73 |
+
7 8 4 0 0 0
|
| 74 |
+
8 9 4 0 0 0
|
| 75 |
+
10 11 4 0 0 0
|
| 76 |
+
10 13 4 0 0 0
|
| 77 |
+
11 12 4 0 0 0
|
| 78 |
+
12 15 4 0 0 0
|
| 79 |
+
13 14 4 0 0 0
|
| 80 |
+
14 15 4 0 0 0
|
| 81 |
+
15 16 1 0 0 0
|
| 82 |
+
16 17 1 0 0 0
|
| 83 |
+
17 18 2 0 0 0
|
| 84 |
+
17 19 2 0 0 0
|
| 85 |
+
17 20 1 0 0 0
|
| 86 |
+
20 21 4 0 0 0
|
| 87 |
+
20 22 4 0 0 0
|
| 88 |
+
21 26 4 0 0 0
|
| 89 |
+
22 23 4 0 0 0
|
| 90 |
+
23 24 4 0 0 0
|
| 91 |
+
23 25 4 0 0 0
|
| 92 |
+
24 28 4 0 0 0
|
| 93 |
+
25 26 4 0 0 0
|
| 94 |
+
25 27 4 0 0 0
|
| 95 |
+
27 28 4 0 0 0
|
| 96 |
+
27 31 1 0 0 0
|
| 97 |
+
28 29 1 0 0 0
|
| 98 |
+
29 30 1 0 0 0
|
| 99 |
+
31 32 2 0 0 0
|
| 100 |
+
31 33 1 0 0 0
|
| 101 |
+
33 34 4 0 0 0
|
| 102 |
+
33 40 4 0 0 0
|
| 103 |
+
34 35 4 0 0 0
|
| 104 |
+
35 36 1 0 0 0
|
| 105 |
+
35 37 4 0 0 0
|
| 106 |
+
37 38 1 0 0 0
|
| 107 |
+
37 39 4 0 0 0
|
| 108 |
+
39 40 4 0 0 0
|
| 109 |
+
39 41 1 0 0 0
|
| 110 |
+
4 42 1 0 0 0
|
| 111 |
+
7 43 1 0 0 0
|
| 112 |
+
8 44 1 0 0 0
|
| 113 |
+
11 45 1 0 0 0
|
| 114 |
+
12 46 1 0 0 0
|
| 115 |
+
13 47 1 0 0 0
|
| 116 |
+
14 48 1 0 0 0
|
| 117 |
+
16 49 1 0 0 0
|
| 118 |
+
21 50 1 0 0 0
|
| 119 |
+
22 51 1 0 0 0
|
| 120 |
+
26 52 1 0 0 0
|
| 121 |
+
29 53 1 0 0 0
|
| 122 |
+
29 54 1 0 0 0
|
| 123 |
+
30 55 1 0 0 0
|
| 124 |
+
30 56 1 0 0 0
|
| 125 |
+
30 57 1 0 0 0
|
| 126 |
+
34 58 1 0 0 0
|
| 127 |
+
38 59 1 0 0 0
|
| 128 |
+
40 60 1 0 0 0
|
| 129 |
+
M END
|
| 130 |
+
$$$$
|
1t4j/1t4j_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1t4j/1t4j_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aie/2aie_ligand.mol2
ADDED
|
@@ -0,0 +1,78 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2aie_ligand
|
| 7 |
+
31 31 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 23.8560 -5.2880 8.9670 C.ar 1 SB9 0.0165
|
| 14 |
+
2 N2 24.3230 -4.9200 7.7430 N.ar 1 SB9 -0.2998
|
| 15 |
+
3 C3 25.4540 -4.1500 7.6150 C.ar 1 SB9 0.0197
|
| 16 |
+
4 C4 26.2000 -3.6970 8.7270 C.ar 1 SB9 -0.0401
|
| 17 |
+
5 C5 25.7780 -4.0390 10.0210 C.ar 1 SB9 -0.0561
|
| 18 |
+
6 C6 24.4910 -4.9140 10.1590 C.ar 1 SB9 -0.0404
|
| 19 |
+
7 C7 22.6160 -6.1290 8.9880 C.3 1 SB9 -0.0174
|
| 20 |
+
8 C11 25.8630 -3.8130 6.2060 C.3 1 SB9 -0.0007
|
| 21 |
+
9 C12 26.8510 -4.8250 5.5960 C.3 1 SB9 0.0004
|
| 22 |
+
10 C15 27.5010 -4.3330 4.2900 C.3 1 SB9 0.0035
|
| 23 |
+
11 N18 28.8400 -3.8060 4.5590 N.4 1 SB9 0.4117
|
| 24 |
+
12 O21 29.9280 -4.6730 4.5470 O.3 1 SB9 -0.3395
|
| 25 |
+
13 C23 29.0050 -2.4850 4.8130 C.3 1 SB9 0.1024
|
| 26 |
+
14 O24 30.0810 -1.9490 5.0490 O.3 1 SB9 -0.3546
|
| 27 |
+
15 H1 27.0879 -3.0923 8.5819 H 1 SB9 0.0590
|
| 28 |
+
16 H2 26.3264 -3.7073 10.8952 H 1 SB9 0.0698
|
| 29 |
+
17 H3 24.1088 -5.2163 11.1273 H 1 SB9 0.0590
|
| 30 |
+
18 H4 22.3449 -6.3566 10.0295 H 1 SB9 0.0419
|
| 31 |
+
19 H5 22.7999 -7.0670 8.4437 H 1 SB9 0.0419
|
| 32 |
+
20 H6 21.7929 -5.5808 8.5063 H 1 SB9 0.0419
|
| 33 |
+
21 H7 26.3379 -2.8208 6.2088 H 1 SB9 0.0456
|
| 34 |
+
22 H8 24.9602 -3.7857 5.5782 H 1 SB9 0.0456
|
| 35 |
+
23 H9 26.3086 -5.7585 5.3854 H 1 SB9 0.0342
|
| 36 |
+
24 H10 27.6470 -5.0209 6.3295 H 1 SB9 0.0342
|
| 37 |
+
25 H11 26.8792 -3.5386 3.8515 H 1 SB9 0.0827
|
| 38 |
+
26 H12 27.5762 -5.1722 3.5829 H 1 SB9 0.0827
|
| 39 |
+
27 H13 28.7141 -3.9778 5.5442 H 1 SB9 0.2403
|
| 40 |
+
28 H14 30.7214 -4.1864 4.7374 H 1 SB9 0.2696
|
| 41 |
+
29 H15 28.3716 -2.2716 5.6867 H 1 SB9 0.1157
|
| 42 |
+
30 H16 28.6028 -1.9631 3.9322 H 1 SB9 0.1157
|
| 43 |
+
31 H17 29.9456 -1.0200 5.1945 H 1 SB9 0.2151
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 1 2 ar
|
| 46 |
+
2 1 6 ar
|
| 47 |
+
3 1 7 1
|
| 48 |
+
4 2 3 ar
|
| 49 |
+
5 3 4 ar
|
| 50 |
+
6 3 8 1
|
| 51 |
+
7 4 5 ar
|
| 52 |
+
8 5 6 ar
|
| 53 |
+
9 8 9 1
|
| 54 |
+
10 9 10 1
|
| 55 |
+
11 10 11 1
|
| 56 |
+
12 11 12 1
|
| 57 |
+
13 11 13 1
|
| 58 |
+
14 13 14 1
|
| 59 |
+
15 4 15 1
|
| 60 |
+
16 5 16 1
|
| 61 |
+
17 6 17 1
|
| 62 |
+
18 7 18 1
|
| 63 |
+
19 7 19 1
|
| 64 |
+
20 7 20 1
|
| 65 |
+
21 8 21 1
|
| 66 |
+
22 8 22 1
|
| 67 |
+
23 9 23 1
|
| 68 |
+
24 9 24 1
|
| 69 |
+
25 10 25 1
|
| 70 |
+
26 10 26 1
|
| 71 |
+
27 11 27 1
|
| 72 |
+
28 12 28 1
|
| 73 |
+
29 13 29 1
|
| 74 |
+
30 13 30 1
|
| 75 |
+
31 14 31 1
|
| 76 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 77 |
+
1 SB9 1
|
| 78 |
+
|
2aie/2aie_ligand.sdf
ADDED
|
@@ -0,0 +1,68 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2aie_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
31 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
23.8560 -5.2880 8.9670 C 0 0 0 0 0
|
| 6 |
+
24.3230 -4.9200 7.7430 N 0 0 0 0 0
|
| 7 |
+
25.4540 -4.1500 7.6150 C 0 0 0 0 0
|
| 8 |
+
26.2000 -3.6970 8.7270 C 0 0 0 0 0
|
| 9 |
+
25.7780 -4.0390 10.0210 C 0 0 0 0 0
|
| 10 |
+
24.4910 -4.9140 10.1590 C 0 0 0 0 0
|
| 11 |
+
22.6160 -6.1290 8.9880 C 0 0 0 0 0
|
| 12 |
+
25.8630 -3.8130 6.2060 C 0 0 0 0 0
|
| 13 |
+
26.8510 -4.8250 5.5960 C 0 0 0 0 0
|
| 14 |
+
27.5010 -4.3330 4.2900 C 0 0 0 0 0
|
| 15 |
+
28.8400 -3.8060 4.5590 N 0 3 0 0 0
|
| 16 |
+
29.9280 -4.6730 4.5470 O 0 0 0 0 0
|
| 17 |
+
29.0050 -2.4850 4.8130 C 0 0 0 0 0
|
| 18 |
+
30.0810 -1.9490 5.0490 O 0 0 0 0 0
|
| 19 |
+
27.0928 -3.0890 8.5811 H 0 0 0 0 0
|
| 20 |
+
26.3295 -3.7055 10.9001 H 0 0 0 0 0
|
| 21 |
+
24.1067 -5.2180 11.1326 H 0 0 0 0 0
|
| 22 |
+
21.8013 -5.5847 8.5104 H 0 0 0 0 0
|
| 23 |
+
22.7995 -7.0581 8.4483 H 0 0 0 0 0
|
| 24 |
+
22.3484 -6.3538 10.0205 H 0 0 0 0 0
|
| 25 |
+
26.3604 -2.8434 6.2317 H 0 0 0 0 0
|
| 26 |
+
24.9626 -3.8224 5.5918 H 0 0 0 0 0
|
| 27 |
+
26.2918 -5.7313 5.3638 H 0 0 0 0 0
|
| 28 |
+
27.6492 -4.9832 6.3212 H 0 0 0 0 0
|
| 29 |
+
26.8858 -3.5420 3.8612 H 0 0 0 0 0
|
| 30 |
+
27.5794 -5.1681 3.5939 H 0 0 0 0 0
|
| 31 |
+
29.5979 -3.2171 4.9042 H 0 0 0 0 0
|
| 32 |
+
30.7297 -4.1813 4.7394 H 0 0 0 0 0
|
| 33 |
+
28.4684 -2.3581 5.7532 H 0 0 0 0 0
|
| 34 |
+
28.7169 -2.0264 3.8671 H 0 0 0 0 0
|
| 35 |
+
29.9442 -1.0102 5.1960 H 0 0 0 0 0
|
| 36 |
+
1 2 4 0 0 0
|
| 37 |
+
1 6 4 0 0 0
|
| 38 |
+
1 7 1 0 0 0
|
| 39 |
+
2 3 4 0 0 0
|
| 40 |
+
3 4 4 0 0 0
|
| 41 |
+
3 8 1 0 0 0
|
| 42 |
+
4 5 4 0 0 0
|
| 43 |
+
5 6 4 0 0 0
|
| 44 |
+
8 9 1 0 0 0
|
| 45 |
+
9 10 1 0 0 0
|
| 46 |
+
10 11 1 0 0 0
|
| 47 |
+
11 12 1 0 0 0
|
| 48 |
+
11 13 1 0 0 0
|
| 49 |
+
13 14 1 0 0 0
|
| 50 |
+
4 15 1 0 0 0
|
| 51 |
+
5 16 1 0 0 0
|
| 52 |
+
6 17 1 0 0 0
|
| 53 |
+
7 18 1 0 0 0
|
| 54 |
+
7 19 1 0 0 0
|
| 55 |
+
7 20 1 0 0 0
|
| 56 |
+
8 21 1 0 0 0
|
| 57 |
+
8 22 1 0 0 0
|
| 58 |
+
9 23 1 0 0 0
|
| 59 |
+
9 24 1 0 0 0
|
| 60 |
+
10 25 1 0 0 0
|
| 61 |
+
10 26 1 0 0 0
|
| 62 |
+
11 27 1 0 0 0
|
| 63 |
+
12 28 1 0 0 0
|
| 64 |
+
13 29 1 0 0 0
|
| 65 |
+
13 30 1 0 0 0
|
| 66 |
+
14 31 1 0 0 0
|
| 67 |
+
M END
|
| 68 |
+
$$$$
|
2aie/2aie_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2aie/2aie_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ath/2ath_ligand.mol2
ADDED
|
@@ -0,0 +1,131 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ath_ligand
|
| 7 |
+
56 59 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C13 19.9500 4.7520 34.7340 C.3 1 3EA -0.0638
|
| 14 |
+
2 C12 19.5250 5.1610 36.1450 C.3 1 3EA -0.0482
|
| 15 |
+
3 C11 19.2060 3.9110 36.9630 C.3 1 3EA -0.0194
|
| 16 |
+
4 C10 18.8240 4.2420 38.4090 C.ar 1 3EA 0.0348
|
| 17 |
+
5 C5 19.7340 4.8190 39.2830 C.ar 1 3EA 0.1840
|
| 18 |
+
6 O4 21.0140 5.2580 39.0810 O.3 1 3EA -0.1115
|
| 19 |
+
7 N3 21.4900 5.7870 40.2970 N.2 1 3EA -0.0474
|
| 20 |
+
8 C2 20.5160 5.6660 41.1970 C.2 1 3EA 0.1566
|
| 21 |
+
9 C1 20.6280 6.2230 42.6220 C.3 1 3EA 0.3823
|
| 22 |
+
10 F34 19.8670 7.3010 42.7830 F 1 3EA -0.2293
|
| 23 |
+
11 F33 20.2740 5.3290 43.5380 F 1 3EA -0.2293
|
| 24 |
+
12 F32 21.8910 6.5720 42.8310 F 1 3EA -0.2293
|
| 25 |
+
13 C6 19.4120 5.0610 40.6150 C.ar 1 3EA 0.0296
|
| 26 |
+
14 C7 18.1500 4.7190 41.0940 C.ar 1 3EA -0.0692
|
| 27 |
+
15 C8 17.2290 4.1420 40.2290 C.ar 1 3EA -0.0426
|
| 28 |
+
16 C9 17.5610 3.9050 38.8960 C.ar 1 3EA 0.0922
|
| 29 |
+
17 O14 16.7140 3.2810 38.0320 O.3 1 3EA -0.3233
|
| 30 |
+
18 C15 15.3060 3.4540 38.2640 C.3 1 3EA 0.0709
|
| 31 |
+
19 C16 14.7290 3.9750 36.9490 C.3 1 3EA 0.0022
|
| 32 |
+
20 C17 15.5860 5.1860 36.5800 C.3 1 3EA 0.0703
|
| 33 |
+
21 O18 14.9770 5.9190 35.5100 O.3 1 3EA -0.3266
|
| 34 |
+
22 C19 15.7240 7.0070 35.1860 C.ar 1 3EA 0.0730
|
| 35 |
+
23 C20 15.4160 8.2440 35.7500 C.ar 1 3EA -0.0492
|
| 36 |
+
24 C24 16.7160 6.8900 34.2170 C.ar 1 3EA -0.0453
|
| 37 |
+
25 C23 17.4090 8.0220 33.7950 C.ar 1 3EA -0.0483
|
| 38 |
+
26 C22 17.0930 9.2610 34.3440 C.ar 1 3EA 0.0586
|
| 39 |
+
27 C21 16.1000 9.3720 35.3180 C.ar 1 3EA -0.0375
|
| 40 |
+
28 C25 15.9850 10.6670 35.6070 C.2 1 3EA -0.0677
|
| 41 |
+
29 C26 16.8470 11.3610 34.8680 C.2 1 3EA 0.0234
|
| 42 |
+
30 N27 17.5220 10.4950 34.1120 N.pl3 1 3EA -0.2579
|
| 43 |
+
31 C28 18.6800 10.8360 33.2710 C.3 1 3EA 0.1029
|
| 44 |
+
32 C29 18.2610 10.8490 31.7970 C.2 1 3EA 0.0638
|
| 45 |
+
33 O31 19.1670 10.6640 30.9570 O.co2 1 3EA -0.5663
|
| 46 |
+
34 O30 17.0520 11.0390 31.5420 O.co2 1 3EA -0.5663
|
| 47 |
+
35 H1 20.1797 5.6521 34.1449 H 1 3EA 0.0231
|
| 48 |
+
36 H2 19.1324 4.1967 34.2512 H 1 3EA 0.0231
|
| 49 |
+
37 H3 20.8436 4.1131 34.7909 H 1 3EA 0.0231
|
| 50 |
+
38 H4 18.6314 5.7999 36.0881 H 1 3EA 0.0281
|
| 51 |
+
39 H5 20.3426 5.7163 36.6278 H 1 3EA 0.0281
|
| 52 |
+
40 H6 20.0918 3.2589 36.9720 H 1 3EA 0.0396
|
| 53 |
+
41 H7 18.3664 3.3825 36.4879 H 1 3EA 0.0396
|
| 54 |
+
42 H8 17.8893 4.9010 42.1303 H 1 3EA 0.0530
|
| 55 |
+
43 H9 16.2440 3.8738 40.5935 H 1 3EA 0.0500
|
| 56 |
+
44 H10 15.1373 4.1818 39.0714 H 1 3EA 0.0611
|
| 57 |
+
45 H11 14.8411 2.4939 38.5326 H 1 3EA 0.0611
|
| 58 |
+
46 H12 13.6785 4.2732 37.0812 H 1 3EA 0.0317
|
| 59 |
+
47 H13 14.7958 3.2040 36.1673 H 1 3EA 0.0317
|
| 60 |
+
48 H14 16.5821 4.8428 36.2638 H 1 3EA 0.0610
|
| 61 |
+
49 H15 15.6855 5.8412 37.4580 H 1 3EA 0.0610
|
| 62 |
+
50 H16 14.6527 8.3240 36.5155 H 1 3EA 0.0430
|
| 63 |
+
51 H17 16.9487 5.9204 33.7918 H 1 3EA 0.0481
|
| 64 |
+
52 H18 18.1877 7.9386 33.0455 H 1 3EA 0.0528
|
| 65 |
+
53 H19 15.2940 11.0913 36.3339 H 1 3EA 0.0273
|
| 66 |
+
54 H20 16.9776 12.4421 34.8789 H 1 3EA 0.0929
|
| 67 |
+
55 H21 19.4727 10.0879 33.4193 H 1 3EA 0.0771
|
| 68 |
+
56 H22 19.0567 11.8303 33.5529 H 1 3EA 0.0771
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 1 2 1
|
| 71 |
+
2 2 3 1
|
| 72 |
+
3 3 4 1
|
| 73 |
+
4 4 5 ar
|
| 74 |
+
5 4 16 ar
|
| 75 |
+
6 5 6 1
|
| 76 |
+
7 5 13 ar
|
| 77 |
+
8 6 7 1
|
| 78 |
+
9 7 8 2
|
| 79 |
+
10 8 9 1
|
| 80 |
+
11 8 13 1
|
| 81 |
+
12 9 10 1
|
| 82 |
+
13 9 11 1
|
| 83 |
+
14 9 12 1
|
| 84 |
+
15 13 14 ar
|
| 85 |
+
16 14 15 ar
|
| 86 |
+
17 15 16 ar
|
| 87 |
+
18 16 17 1
|
| 88 |
+
19 17 18 1
|
| 89 |
+
20 18 19 1
|
| 90 |
+
21 19 20 1
|
| 91 |
+
22 20 21 1
|
| 92 |
+
23 21 22 1
|
| 93 |
+
24 22 23 ar
|
| 94 |
+
25 22 24 ar
|
| 95 |
+
26 23 27 ar
|
| 96 |
+
27 24 25 ar
|
| 97 |
+
28 25 26 ar
|
| 98 |
+
29 26 27 ar
|
| 99 |
+
30 26 30 1
|
| 100 |
+
31 27 28 1
|
| 101 |
+
32 28 29 2
|
| 102 |
+
33 29 30 1
|
| 103 |
+
34 30 31 1
|
| 104 |
+
35 31 32 1
|
| 105 |
+
36 32 33 ar
|
| 106 |
+
37 32 34 ar
|
| 107 |
+
38 1 35 1
|
| 108 |
+
39 1 36 1
|
| 109 |
+
40 1 37 1
|
| 110 |
+
41 2 38 1
|
| 111 |
+
42 2 39 1
|
| 112 |
+
43 3 40 1
|
| 113 |
+
44 3 41 1
|
| 114 |
+
45 14 42 1
|
| 115 |
+
46 15 43 1
|
| 116 |
+
47 18 44 1
|
| 117 |
+
48 18 45 1
|
| 118 |
+
49 19 46 1
|
| 119 |
+
50 19 47 1
|
| 120 |
+
51 20 48 1
|
| 121 |
+
52 20 49 1
|
| 122 |
+
53 23 50 1
|
| 123 |
+
54 24 51 1
|
| 124 |
+
55 25 52 1
|
| 125 |
+
56 28 53 1
|
| 126 |
+
57 29 54 1
|
| 127 |
+
58 31 55 1
|
| 128 |
+
59 31 56 1
|
| 129 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 130 |
+
1 3EA 1
|
| 131 |
+
|
2ath/2ath_ligand.sdf
ADDED
|
@@ -0,0 +1,123 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
2ath_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
19.9500 4.7520 34.7340 C 0 0 0 0 0
|
| 6 |
+
19.5250 5.1610 36.1450 C 0 0 0 0 0
|
| 7 |
+
19.2060 3.9110 36.9630 C 0 0 0 0 0
|
| 8 |
+
18.8240 4.2420 38.4090 C 0 0 0 0 0
|
| 9 |
+
19.7340 4.8190 39.2830 C 0 0 0 0 0
|
| 10 |
+
21.0140 5.2580 39.0810 O 0 0 0 0 0
|
| 11 |
+
21.4900 5.7870 40.2970 N 0 0 0 0 0
|
| 12 |
+
20.5160 5.6660 41.1970 C 0 0 0 0 0
|
| 13 |
+
20.6280 6.2230 42.6220 C 0 0 0 0 0
|
| 14 |
+
19.8670 7.3010 42.7830 F 0 0 0 0 0
|
| 15 |
+
20.2740 5.3290 43.5380 F 0 0 0 0 0
|
| 16 |
+
21.8910 6.5720 42.8310 F 0 0 0 0 0
|
| 17 |
+
19.4120 5.0610 40.6150 C 0 0 0 0 0
|
| 18 |
+
18.1500 4.7190 41.0940 C 0 0 0 0 0
|
| 19 |
+
17.2290 4.1420 40.2290 C 0 0 0 0 0
|
| 20 |
+
17.5610 3.9050 38.8960 C 0 0 0 0 0
|
| 21 |
+
16.7140 3.2810 38.0320 O 0 0 0 0 0
|
| 22 |
+
15.3060 3.4540 38.2640 C 0 0 0 0 0
|
| 23 |
+
14.7290 3.9750 36.9490 C 0 0 0 0 0
|
| 24 |
+
15.5860 5.1860 36.5800 C 0 0 0 0 0
|
| 25 |
+
14.9770 5.9190 35.5100 O 0 0 0 0 0
|
| 26 |
+
15.7240 7.0070 35.1860 C 0 0 0 0 0
|
| 27 |
+
15.4160 8.2440 35.7500 C 0 0 0 0 0
|
| 28 |
+
16.7160 6.8900 34.2170 C 0 0 0 0 0
|
| 29 |
+
17.4090 8.0220 33.7950 C 0 0 0 0 0
|
| 30 |
+
17.0930 9.2610 34.3440 C 0 0 0 0 0
|
| 31 |
+
16.1000 9.3720 35.3180 C 0 0 0 0 0
|
| 32 |
+
15.9850 10.6670 35.6070 C 0 0 0 0 0
|
| 33 |
+
16.8470 11.3610 34.8680 C 0 0 0 0 0
|
| 34 |
+
17.5220 10.4950 34.1120 N 0 0 0 0 0
|
| 35 |
+
18.6800 10.8360 33.2710 C 0 0 0 0 0
|
| 36 |
+
18.2610 10.8490 31.7970 C 0 0 0 0 0
|
| 37 |
+
19.1670 10.6640 30.9570 O 0 0 0 0 0
|
| 38 |
+
17.0520 11.0390 31.5420 O 0 0 0 0 0
|
| 39 |
+
20.8355 4.1190 34.7918 H 0 0 0 0 0
|
| 40 |
+
19.1390 4.2018 34.2568 H 0 0 0 0 0
|
| 41 |
+
20.1773 5.6447 34.1513 H 0 0 0 0 0
|
| 42 |
+
18.6395 5.7941 36.0886 H 0 0 0 0 0
|
| 43 |
+
20.3352 5.7113 36.6234 H 0 0 0 0 0
|
| 44 |
+
20.0980 3.2850 36.9844 H 0 0 0 0 0
|
| 45 |
+
18.3582 3.4095 36.4963 H 0 0 0 0 0
|
| 46 |
+
17.8878 4.9020 42.1360 H 0 0 0 0 0
|
| 47 |
+
16.2385 3.8723 40.5955 H 0 0 0 0 0
|
| 48 |
+
15.1213 4.1505 39.0818 H 0 0 0 0 0
|
| 49 |
+
14.8347 2.5169 38.5604 H 0 0 0 0 0
|
| 50 |
+
13.6782 4.2454 37.0526 H 0 0 0 0 0
|
| 51 |
+
14.7571 3.2129 36.1702 H 0 0 0 0 0
|
| 52 |
+
16.5697 4.8417 36.2607 H 0 0 0 0 0
|
| 53 |
+
15.6766 5.8361 37.4502 H 0 0 0 0 0
|
| 54 |
+
14.6485 8.3244 36.5198 H 0 0 0 0 0
|
| 55 |
+
16.9500 5.9150 33.7895 H 0 0 0 0 0
|
| 56 |
+
18.1920 7.9382 33.0413 H 0 0 0 0 0
|
| 57 |
+
15.2934 11.0917 36.3346 H 0 0 0 0 0
|
| 58 |
+
16.9777 12.4431 34.8789 H 0 0 0 0 0
|
| 59 |
+
19.4644 10.0934 33.4174 H 0 0 0 0 0
|
| 60 |
+
19.0516 11.8220 33.5500 H 0 0 0 0 0
|
| 61 |
+
16.5672 11.1533 32.3626 H 0 0 0 0 0
|
| 62 |
+
1 2 1 0 0 0
|
| 63 |
+
2 3 1 0 0 0
|
| 64 |
+
3 4 1 0 0 0
|
| 65 |
+
4 5 4 0 0 0
|
| 66 |
+
4 16 4 0 0 0
|
| 67 |
+
5 6 4 0 0 0
|
| 68 |
+
5 13 4 0 0 0
|
| 69 |
+
6 7 4 0 0 0
|
| 70 |
+
7 8 4 0 0 0
|
| 71 |
+
8 9 1 0 0 0
|
| 72 |
+
8 13 4 0 0 0
|
| 73 |
+
9 10 1 0 0 0
|
| 74 |
+
9 11 1 0 0 0
|
| 75 |
+
9 12 1 0 0 0
|
| 76 |
+
13 14 4 0 0 0
|
| 77 |
+
14 15 4 0 0 0
|
| 78 |
+
15 16 4 0 0 0
|
| 79 |
+
16 17 1 0 0 0
|
| 80 |
+
17 18 1 0 0 0
|
| 81 |
+
18 19 1 0 0 0
|
| 82 |
+
19 20 1 0 0 0
|
| 83 |
+
20 21 1 0 0 0
|
| 84 |
+
21 22 1 0 0 0
|
| 85 |
+
22 23 4 0 0 0
|
| 86 |
+
22 24 4 0 0 0
|
| 87 |
+
23 27 4 0 0 0
|
| 88 |
+
24 25 4 0 0 0
|
| 89 |
+
25 26 4 0 0 0
|
| 90 |
+
26 27 4 0 0 0
|
| 91 |
+
26 30 4 0 0 0
|
| 92 |
+
27 28 4 0 0 0
|
| 93 |
+
28 29 4 0 0 0
|
| 94 |
+
29 30 4 0 0 0
|
| 95 |
+
30 31 1 0 0 0
|
| 96 |
+
31 32 1 0 0 0
|
| 97 |
+
32 33 2 0 0 0
|
| 98 |
+
32 34 1 0 0 0
|
| 99 |
+
1 35 1 0 0 0
|
| 100 |
+
1 36 1 0 0 0
|
| 101 |
+
1 37 1 0 0 0
|
| 102 |
+
2 38 1 0 0 0
|
| 103 |
+
2 39 1 0 0 0
|
| 104 |
+
3 40 1 0 0 0
|
| 105 |
+
3 41 1 0 0 0
|
| 106 |
+
14 42 1 0 0 0
|
| 107 |
+
15 43 1 0 0 0
|
| 108 |
+
18 44 1 0 0 0
|
| 109 |
+
18 45 1 0 0 0
|
| 110 |
+
19 46 1 0 0 0
|
| 111 |
+
19 47 1 0 0 0
|
| 112 |
+
20 48 1 0 0 0
|
| 113 |
+
20 49 1 0 0 0
|
| 114 |
+
23 50 1 0 0 0
|
| 115 |
+
24 51 1 0 0 0
|
| 116 |
+
25 52 1 0 0 0
|
| 117 |
+
28 53 1 0 0 0
|
| 118 |
+
29 54 1 0 0 0
|
| 119 |
+
31 55 1 0 0 0
|
| 120 |
+
31 56 1 0 0 0
|
| 121 |
+
34 57 1 0 0 0
|
| 122 |
+
M END
|
| 123 |
+
$$$$
|
2ath/2ath_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ath/2ath_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b1g/2b1g_ligand.mol2
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:55 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2b1g_ligand
|
| 7 |
+
33 35 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O21 9.4190 20.9880 27.6000 O.2 1 13A -0.1242
|
| 14 |
+
2 S16 9.3490 22.4340 28.2250 S.o2 1 13A 0.1641
|
| 15 |
+
3 O20 10.9170 22.8720 28.0100 O.2 1 13A -0.1242
|
| 16 |
+
4 N17 8.8270 22.2810 29.8410 N.am 1 13A -0.1450
|
| 17 |
+
5 C18 7.6780 22.8380 30.3160 C.2 1 13A 0.1906
|
| 18 |
+
6 O19 7.3230 22.7000 31.4780 O.2 1 13A -0.4138
|
| 19 |
+
7 C13 6.7870 23.7020 29.2800 C.2 1 13A 0.0981
|
| 20 |
+
8 N12 5.5810 24.3210 29.6820 N.2 1 13A -0.3379
|
| 21 |
+
9 C11 5.3010 24.8950 28.3870 C.2 1 13A 0.0897
|
| 22 |
+
10 N15 8.3440 23.3530 27.3000 N.am 1 13A -0.1378
|
| 23 |
+
11 C14 7.1220 23.9230 27.9000 C.2 1 13A 0.1982
|
| 24 |
+
12 N10 6.1810 24.6940 27.2690 N.pl3 1 13A -0.1931
|
| 25 |
+
13 C5 6.4000 25.0260 25.8110 C.3 1 13A 0.2004
|
| 26 |
+
14 O1 7.3560 26.1030 25.6130 O.3 1 13A -0.3368
|
| 27 |
+
15 C4 5.1370 25.3590 24.9480 C.3 1 13A 0.1385
|
| 28 |
+
16 O7 4.7790 24.2340 24.1420 O.3 1 13A -0.3836
|
| 29 |
+
17 C3 5.6030 26.6010 24.1070 C.3 1 13A 0.1146
|
| 30 |
+
18 O6 6.0630 26.2300 22.9010 O.3 1 13A -0.3864
|
| 31 |
+
19 C2 6.7090 27.2620 24.9350 C.3 1 13A 0.1135
|
| 32 |
+
20 C8 6.9370 28.4440 25.9730 C.3 1 13A 0.0730
|
| 33 |
+
21 O9 6.5950 29.5090 26.8560 O.3 1 13A -0.3924
|
| 34 |
+
22 H1 9.3945 21.7543 30.4739 H 1 13A 0.2135
|
| 35 |
+
23 H2 4.4016 25.4945 28.2545 H 1 13A 0.1106
|
| 36 |
+
24 H3 8.5599 23.5238 26.3386 H 1 13A 0.2272
|
| 37 |
+
25 H4 6.8400 24.1181 25.3728 H 1 13A 0.0996
|
| 38 |
+
26 H5 4.2826 25.6277 25.5865 H 1 13A 0.0676
|
| 39 |
+
27 H6 5.5018 24.0163 23.5652 H 1 13A 0.2101
|
| 40 |
+
28 H7 4.7643 27.2994 23.9700 H 1 13A 0.0648
|
| 41 |
+
29 H8 5.3735 25.7833 22.4240 H 1 13A 0.2100
|
| 42 |
+
30 H9 7.3768 27.5917 24.1255 H 1 13A 0.0647
|
| 43 |
+
31 H10 7.6345 29.0219 25.3489 H 1 13A 0.0584
|
| 44 |
+
32 H11 7.5048 27.8539 26.7074 H 1 13A 0.0584
|
| 45 |
+
33 H12 7.3867 29.8674 27.2397 H 1 13A 0.2095
|
| 46 |
+
@<TRIPOS>BOND
|
| 47 |
+
1 1 2 2
|
| 48 |
+
2 2 3 2
|
| 49 |
+
3 2 4 am
|
| 50 |
+
4 2 10 am
|
| 51 |
+
5 4 5 am
|
| 52 |
+
6 5 6 2
|
| 53 |
+
7 5 7 1
|
| 54 |
+
8 7 8 1
|
| 55 |
+
9 7 11 2
|
| 56 |
+
10 8 9 2
|
| 57 |
+
11 9 12 1
|
| 58 |
+
12 10 11 1
|
| 59 |
+
13 11 12 1
|
| 60 |
+
14 12 13 1
|
| 61 |
+
15 13 14 1
|
| 62 |
+
16 13 15 1
|
| 63 |
+
17 14 19 1
|
| 64 |
+
18 15 16 1
|
| 65 |
+
19 15 17 1
|
| 66 |
+
20 17 18 1
|
| 67 |
+
21 17 19 1
|
| 68 |
+
22 19 20 1
|
| 69 |
+
23 20 21 1
|
| 70 |
+
24 4 22 1
|
| 71 |
+
25 9 23 1
|
| 72 |
+
26 10 24 1
|
| 73 |
+
27 13 25 1
|
| 74 |
+
28 15 26 1
|
| 75 |
+
29 16 27 1
|
| 76 |
+
30 17 28 1
|
| 77 |
+
31 18 29 1
|
| 78 |
+
32 19 30 1
|
| 79 |
+
33 20 31 1
|
| 80 |
+
34 20 32 1
|
| 81 |
+
35 21 33 1
|
| 82 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 83 |
+
1 13A 1
|
| 84 |
+
|
2b1g/2b1g_ligand.sdf
ADDED
|
@@ -0,0 +1,74 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2b1g_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
9.4190 20.9880 27.6000 O 0 0 0 0 0
|
| 6 |
+
9.3490 22.4340 28.2250 S 0 0 0 0 0
|
| 7 |
+
10.9170 22.8720 28.0100 O 0 0 0 0 0
|
| 8 |
+
8.8270 22.2810 29.8410 N 0 0 0 0 0
|
| 9 |
+
7.6780 22.8380 30.3160 C 0 0 0 0 0
|
| 10 |
+
7.3230 22.7000 31.4780 O 0 0 0 0 0
|
| 11 |
+
6.7870 23.7020 29.2800 C 0 0 0 0 0
|
| 12 |
+
5.5810 24.3210 29.6820 N 0 0 0 0 0
|
| 13 |
+
5.3010 24.8950 28.3870 C 0 0 0 0 0
|
| 14 |
+
8.3440 23.3530 27.3000 N 0 0 0 0 0
|
| 15 |
+
7.1220 23.9230 27.9000 C 0 0 0 0 0
|
| 16 |
+
6.1810 24.6940 27.2690 N 0 0 0 0 0
|
| 17 |
+
6.4000 25.0260 25.8110 C 0 0 0 0 0
|
| 18 |
+
7.3560 26.1030 25.6130 O 0 0 0 0 0
|
| 19 |
+
5.1370 25.3590 24.9480 C 0 0 0 0 0
|
| 20 |
+
4.7790 24.2340 24.1420 O 0 0 0 0 0
|
| 21 |
+
5.6030 26.6010 24.1070 C 0 0 0 0 0
|
| 22 |
+
6.0630 26.2300 22.9010 O 0 0 0 0 0
|
| 23 |
+
6.7090 27.2620 24.9350 C 0 0 0 0 0
|
| 24 |
+
6.9370 28.4440 25.9730 C 0 0 0 0 0
|
| 25 |
+
6.5950 29.5090 26.8560 O 0 0 0 0 0
|
| 26 |
+
9.4059 21.7438 30.4865 H 0 0 0 0 0
|
| 27 |
+
4.4007 25.4950 28.2544 H 0 0 0 0 0
|
| 28 |
+
8.5643 23.5272 26.3194 H 0 0 0 0 0
|
| 29 |
+
6.7825 24.0712 25.4503 H 0 0 0 0 0
|
| 30 |
+
4.2388 25.5790 25.5250 H 0 0 0 0 0
|
| 31 |
+
4.0042 24.4506 23.6182 H 0 0 0 0 0
|
| 32 |
+
4.7763 27.2850 23.9153 H 0 0 0 0 0
|
| 33 |
+
6.3394 27.0084 22.4119 H 0 0 0 0 0
|
| 34 |
+
6.9197 27.9404 24.1083 H 0 0 0 0 0
|
| 35 |
+
7.2232 29.1375 25.1823 H 0 0 0 0 0
|
| 36 |
+
7.0687 27.7465 26.8002 H 0 0 0 0 0
|
| 37 |
+
7.3951 29.8711 27.2437 H 0 0 0 0 0
|
| 38 |
+
1 2 2 0 0 0
|
| 39 |
+
2 3 2 0 0 0
|
| 40 |
+
2 4 1 0 0 0
|
| 41 |
+
2 10 1 0 0 0
|
| 42 |
+
4 5 1 0 0 0
|
| 43 |
+
5 6 2 0 0 0
|
| 44 |
+
5 7 1 0 0 0
|
| 45 |
+
7 8 4 0 0 0
|
| 46 |
+
7 11 4 0 0 0
|
| 47 |
+
8 9 4 0 0 0
|
| 48 |
+
9 12 4 0 0 0
|
| 49 |
+
10 11 1 0 0 0
|
| 50 |
+
11 12 4 0 0 0
|
| 51 |
+
12 13 1 0 0 0
|
| 52 |
+
13 14 1 0 0 0
|
| 53 |
+
13 15 1 0 0 0
|
| 54 |
+
14 19 1 0 0 0
|
| 55 |
+
15 16 1 0 0 0
|
| 56 |
+
15 17 1 0 0 0
|
| 57 |
+
17 18 1 0 0 0
|
| 58 |
+
17 19 1 0 0 0
|
| 59 |
+
19 20 1 0 0 0
|
| 60 |
+
20 21 1 0 0 0
|
| 61 |
+
4 22 1 0 0 0
|
| 62 |
+
9 23 1 0 0 0
|
| 63 |
+
10 24 1 0 0 0
|
| 64 |
+
13 25 1 0 0 0
|
| 65 |
+
15 26 1 0 0 0
|
| 66 |
+
16 27 1 0 0 0
|
| 67 |
+
17 28 1 0 0 0
|
| 68 |
+
18 29 1 0 0 0
|
| 69 |
+
19 30 1 0 0 0
|
| 70 |
+
20 31 1 0 0 0
|
| 71 |
+
20 32 1 0 0 0
|
| 72 |
+
21 33 1 0 0 0
|
| 73 |
+
M END
|
| 74 |
+
$$$$
|
2b1g/2b1g_protein_esmfold_aligned_tr_fix.pdb
ADDED
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|
|
2b1g/2b1g_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
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|
|
|