Add batch 124
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 16pk/16pk_ligand.mol2 +132 -0
- 16pk/16pk_ligand.sdf +130 -0
- 16pk/16pk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 16pk/16pk_protein_processed_fix.pdb +0 -0
- 1akt/1akt_ligand.mol2 +118 -0
- 1akt/1akt_ligand.sdf +112 -0
- 1akt/1akt_protein_esmfold_aligned_tr_fix.pdb +1111 -0
- 1akt/1akt_protein_processed_fix.pdb +0 -0
- 1alw/1alw_ligand.mol2 +58 -0
- 1alw/1alw_ligand.sdf +50 -0
- 1alw/1alw_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1alw/1alw_protein_processed_fix.pdb +0 -0
- 1atl/1atl_ligand.mol2 +110 -0
- 1atl/1atl_ligand.sdf +102 -0
- 1atl/1atl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1atl/1atl_protein_processed_fix.pdb +0 -0
- 1bm7/1bm7_ligand.mol2 +75 -0
- 1bm7/1bm7_ligand.sdf +67 -0
- 1bm7/1bm7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1bm7/1bm7_protein_processed_fix.pdb +0 -0
- 1dkd/1dkd_ligand.mol2 +397 -0
- 1dkd/1dkd_ligand.sdf +383 -0
- 1dkd/1dkd_protein_esmfold_aligned_tr_fix.pdb +1104 -0
- 1dkd/1dkd_protein_processed_fix.pdb +0 -0
- 1kds/1kds_ligand.mol2 +52 -0
- 1kds/1kds_ligand.sdf +42 -0
- 1kds/1kds_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1kds/1kds_protein_processed_fix.pdb +0 -0
- 1l2z/1l2z_ligand.mol2 +371 -0
- 1l2z/1l2z_ligand.sdf +355 -0
- 1l2z/1l2z_protein_esmfold_aligned_tr_fix.pdb +521 -0
- 1l2z/1l2z_protein_processed_fix.pdb +985 -0
- 1los/1los_ligand.mol2 +79 -0
- 1los/1los_ligand.sdf +73 -0
- 1los/1los_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1los/1los_protein_processed_fix.pdb +0 -0
- 1ndy/1ndy_ligand.mol2 +102 -0
- 1ndy/1ndy_ligand.sdf +92 -0
- 1ndy/1ndy_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ndy/1ndy_protein_processed_fix.pdb +0 -0
- 1qw7/1qw7_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qw7/1qw7_protein_processed_fix.pdb +0 -0
- 1rhq/1rhq_ligand.mol2 +85 -0
- 1rhq/1rhq_ligand.sdf +77 -0
- 1rhq/1rhq_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1rhq/1rhq_protein_processed_fix.pdb +0 -0
- 1ta6/1ta6_ligand.mol2 +156 -0
- 1ta6/1ta6_ligand.sdf +146 -0
- 1ta6/1ta6_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ta6/1ta6_protein_processed_fix.pdb +0 -0
16pk/16pk_ligand.mol2
ADDED
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@@ -0,0 +1,132 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
16pk_ligand
|
| 7 |
+
57 59 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 PB -10.9500 43.3720 1.3240 P.3 1 BIS 0.2335
|
| 14 |
+
2 O2B -10.7050 44.1560 2.7080 O.co2 1 BIS -0.6114
|
| 15 |
+
3 O3B -12.3570 42.9850 1.0240 O.co2 1 BIS -0.6114
|
| 16 |
+
4 PA -10.5430 44.7100 -1.2360 P.3 1 BIS 0.2954
|
| 17 |
+
5 O1A -9.2280 44.3240 -1.7890 O.co2 1 BIS -0.6125
|
| 18 |
+
6 O2A -11.6620 44.1010 -1.9750 O.co2 1 BIS -0.6125
|
| 19 |
+
7 O3A -10.5050 44.4330 0.3040 O.3 1 BIS -0.1537
|
| 20 |
+
8 O5' -10.6830 46.2930 -1.1960 O.3 1 BIS -0.2475
|
| 21 |
+
9 C5' -9.7680 47.0560 -0.3860 C.3 1 BIS 0.1128
|
| 22 |
+
10 C4' -9.2850 48.1550 -1.2910 C.3 1 BIS 0.1189
|
| 23 |
+
11 O4' -10.3940 48.8990 -1.8350 O.3 1 BIS -0.3364
|
| 24 |
+
12 C3' -8.3010 49.1040 -0.6250 C.3 1 BIS 0.1149
|
| 25 |
+
13 O3' -7.0060 49.1130 -1.2160 O.3 1 BIS -0.3864
|
| 26 |
+
14 C2' -9.0170 50.4470 -0.6620 C.3 1 BIS 0.1385
|
| 27 |
+
15 O2' -8.1400 51.5930 -0.7490 O.3 1 BIS -0.3836
|
| 28 |
+
16 C1' -9.9620 50.2590 -1.8420 C.3 1 BIS 0.2010
|
| 29 |
+
17 N9 -11.0720 51.2710 -1.8030 N.pl3 1 BIS -0.1919
|
| 30 |
+
18 C8 -11.9620 51.4490 -0.8210 C.2 1 BIS 0.1123
|
| 31 |
+
19 N7 -12.7130 52.5090 -1.1270 N.2 1 BIS -0.2958
|
| 32 |
+
20 C5 -12.3120 53.0210 -2.2690 C.ar 1 BIS 0.1045
|
| 33 |
+
21 C6 -12.6830 54.1210 -3.0360 C.ar 1 BIS 0.1298
|
| 34 |
+
22 N6 -13.6790 54.9520 -2.6120 N.pl3 1 BIS -0.3152
|
| 35 |
+
23 N1 -12.0100 54.3360 -4.2050 N.ar 1 BIS -0.2698
|
| 36 |
+
24 C2 -11.0210 53.5330 -4.6310 C.ar 1 BIS 0.0533
|
| 37 |
+
25 N3 -10.6510 52.4780 -3.8870 N.ar 1 BIS -0.2714
|
| 38 |
+
26 C4 -11.2600 52.1990 -2.7250 C.ar 1 BIS 0.1613
|
| 39 |
+
27 C11 -9.8530 41.9250 1.2870 C.3 1 BIS 0.3372
|
| 40 |
+
28 F11 -9.8770 41.4200 0.0380 F 1 BIS -0.1828
|
| 41 |
+
29 F12 -10.3230 41.0660 2.1810 F 1 BIS -0.1828
|
| 42 |
+
30 C12 -8.4430 42.3490 1.6950 C.3 1 BIS 0.0308
|
| 43 |
+
31 C13 -7.4780 41.1570 1.6240 C.3 1 BIS -0.0391
|
| 44 |
+
32 C14 -6.5430 41.1960 2.8350 C.3 1 BIS 0.0271
|
| 45 |
+
33 C15 -5.2750 40.3280 2.6630 C.3 1 BIS 0.3142
|
| 46 |
+
34 F51 -4.9130 40.0900 1.4110 F 1 BIS -0.1865
|
| 47 |
+
35 F52 -4.2630 40.9560 3.2220 F 1 BIS -0.1865
|
| 48 |
+
36 PN -5.4520 38.7220 3.4960 P.3 1 BIS 0.1320
|
| 49 |
+
37 ON1 -6.3420 37.7990 2.6560 O.co2 1 BIS -0.5584
|
| 50 |
+
38 ON2 -4.0650 38.0680 3.6150 O.co2 1 BIS -0.5584
|
| 51 |
+
39 ON3 -5.9400 38.9810 4.9200 O.co2 1 BIS -0.5584
|
| 52 |
+
40 H1 -8.9274 46.4288 -0.0543 H 1 BIS 0.0648
|
| 53 |
+
41 H2 -10.2824 47.4740 0.4918 H 1 BIS 0.0648
|
| 54 |
+
42 H3 -8.7588 47.6750 -2.1293 H 1 BIS 0.0651
|
| 55 |
+
43 H4 -8.1692 48.8006 0.4241 H 1 BIS 0.0648
|
| 56 |
+
44 H5 -6.4540 49.7352 -0.7571 H 1 BIS 0.2100
|
| 57 |
+
45 H6 -9.6076 50.5703 0.2577 H 1 BIS 0.0676
|
| 58 |
+
46 H7 -7.5907 51.6296 0.0253 H 1 BIS 0.2101
|
| 59 |
+
47 H8 -9.4000 50.4288 -2.7722 H 1 BIS 0.0996
|
| 60 |
+
48 H9 -12.0575 50.8353 0.0735 H 1 BIS 0.1349
|
| 61 |
+
49 H10 -13.9497 55.7649 -3.1836 H 1 BIS 0.1820
|
| 62 |
+
50 H11 -14.1600 54.7663 -1.7203 H 1 BIS 0.1820
|
| 63 |
+
51 H12 -10.5232 53.7359 -5.5723 H 1 BIS 0.0996
|
| 64 |
+
52 H13 -8.4654 42.7350 2.7248 H 1 BIS 0.0341
|
| 65 |
+
53 H14 -8.0921 43.1390 1.0148 H 1 BIS 0.0341
|
| 66 |
+
54 H15 -6.8854 41.2175 0.6992 H 1 BIS 0.0270
|
| 67 |
+
55 H16 -8.0512 40.2182 1.6315 H 1 BIS 0.0270
|
| 68 |
+
56 H17 -7.0963 40.8338 3.7140 H 1 BIS 0.0338
|
| 69 |
+
57 H18 -6.2318 42.2379 3.0013 H 1 BIS 0.0338
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 1 3 ar
|
| 72 |
+
2 1 27 1
|
| 73 |
+
3 7 1 1
|
| 74 |
+
4 1 2 ar
|
| 75 |
+
5 4 6 ar
|
| 76 |
+
6 4 7 1
|
| 77 |
+
7 4 5 ar
|
| 78 |
+
8 8 4 1
|
| 79 |
+
9 9 8 1
|
| 80 |
+
10 10 9 1
|
| 81 |
+
11 11 10 1
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| 82 |
+
12 12 10 1
|
| 83 |
+
13 16 11 1
|
| 84 |
+
14 14 12 1
|
| 85 |
+
15 12 13 1
|
| 86 |
+
16 16 14 1
|
| 87 |
+
17 14 15 1
|
| 88 |
+
18 17 16 1
|
| 89 |
+
19 18 17 1
|
| 90 |
+
20 19 18 2
|
| 91 |
+
21 20 26 ar
|
| 92 |
+
22 20 21 ar
|
| 93 |
+
23 21 22 1
|
| 94 |
+
24 21 23 ar
|
| 95 |
+
25 23 24 ar
|
| 96 |
+
26 25 24 ar
|
| 97 |
+
27 26 25 ar
|
| 98 |
+
28 27 28 1
|
| 99 |
+
29 27 30 1
|
| 100 |
+
30 27 29 1
|
| 101 |
+
31 30 31 1
|
| 102 |
+
32 31 32 1
|
| 103 |
+
33 32 33 1
|
| 104 |
+
34 33 36 1
|
| 105 |
+
35 33 34 1
|
| 106 |
+
36 33 35 1
|
| 107 |
+
37 36 37 ar
|
| 108 |
+
38 36 39 ar
|
| 109 |
+
39 36 38 ar
|
| 110 |
+
40 19 20 1
|
| 111 |
+
41 17 26 1
|
| 112 |
+
42 9 40 1
|
| 113 |
+
43 9 41 1
|
| 114 |
+
44 10 42 1
|
| 115 |
+
45 12 43 1
|
| 116 |
+
46 13 44 1
|
| 117 |
+
47 14 45 1
|
| 118 |
+
48 15 46 1
|
| 119 |
+
49 16 47 1
|
| 120 |
+
50 18 48 1
|
| 121 |
+
51 22 49 1
|
| 122 |
+
52 22 50 1
|
| 123 |
+
53 24 51 1
|
| 124 |
+
54 30 52 1
|
| 125 |
+
55 30 53 1
|
| 126 |
+
56 31 54 1
|
| 127 |
+
57 31 55 1
|
| 128 |
+
58 32 56 1
|
| 129 |
+
59 32 57 1
|
| 130 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 131 |
+
1 BIS 1
|
| 132 |
+
|
16pk/16pk_ligand.sdf
ADDED
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@@ -0,0 +1,130 @@
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| 1 |
+
16pk_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
61 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-10.9500 43.3720 1.3240 P 0 0 0 0 0
|
| 6 |
+
-10.7050 44.1560 2.7080 O 0 0 0 0 0
|
| 7 |
+
-12.3570 42.9850 1.0240 O 0 0 0 0 0
|
| 8 |
+
-10.5430 44.7100 -1.2360 P 0 0 0 0 0
|
| 9 |
+
-9.2280 44.3240 -1.7890 O 0 0 0 0 0
|
| 10 |
+
-11.6620 44.1010 -1.9750 O 0 0 0 0 0
|
| 11 |
+
-10.5050 44.4330 0.3040 O 0 0 0 0 0
|
| 12 |
+
-10.6830 46.2930 -1.1960 O 0 0 0 0 0
|
| 13 |
+
-9.7680 47.0560 -0.3860 C 0 0 0 0 0
|
| 14 |
+
-9.2850 48.1550 -1.2910 C 0 0 0 0 0
|
| 15 |
+
-10.3940 48.8990 -1.8350 O 0 0 0 0 0
|
| 16 |
+
-8.3010 49.1040 -0.6250 C 0 0 0 0 0
|
| 17 |
+
-7.0060 49.1130 -1.2160 O 0 0 0 0 0
|
| 18 |
+
-9.0170 50.4470 -0.6620 C 0 0 0 0 0
|
| 19 |
+
-8.1400 51.5930 -0.7490 O 0 0 0 0 0
|
| 20 |
+
-9.9620 50.2590 -1.8420 C 0 0 0 0 0
|
| 21 |
+
-11.0720 51.2710 -1.8030 N 0 0 0 0 0
|
| 22 |
+
-11.9620 51.4490 -0.8210 C 0 0 0 0 0
|
| 23 |
+
-12.7130 52.5090 -1.1270 N 0 0 0 0 0
|
| 24 |
+
-12.3120 53.0210 -2.2690 C 0 0 0 0 0
|
| 25 |
+
-12.6830 54.1210 -3.0360 C 0 0 0 0 0
|
| 26 |
+
-13.6790 54.9520 -2.6120 N 0 0 0 0 0
|
| 27 |
+
-12.0100 54.3360 -4.2050 N 0 0 0 0 0
|
| 28 |
+
-11.0210 53.5330 -4.6310 C 0 0 0 0 0
|
| 29 |
+
-10.6510 52.4780 -3.8870 N 0 0 0 0 0
|
| 30 |
+
-11.2600 52.1990 -2.7250 C 0 0 0 0 0
|
| 31 |
+
-9.8530 41.9250 1.2870 C 0 0 0 0 0
|
| 32 |
+
-9.8770 41.4200 0.0380 F 0 0 0 0 0
|
| 33 |
+
-10.3230 41.0660 2.1810 F 0 0 0 0 0
|
| 34 |
+
-8.4430 42.3490 1.6950 C 0 0 0 0 0
|
| 35 |
+
-7.4780 41.1570 1.6240 C 0 0 0 0 0
|
| 36 |
+
-6.5430 41.1960 2.8350 C 0 0 0 0 0
|
| 37 |
+
-5.2750 40.3280 2.6630 C 0 0 0 0 0
|
| 38 |
+
-4.9130 40.0900 1.4110 F 0 0 0 0 0
|
| 39 |
+
-4.2630 40.9560 3.2220 F 0 0 0 0 0
|
| 40 |
+
-5.4520 38.7220 3.4960 P 0 0 0 0 0
|
| 41 |
+
-6.3420 37.7990 2.6560 O 0 0 0 0 0
|
| 42 |
+
-4.0650 38.0680 3.6150 O 0 0 0 0 0
|
| 43 |
+
-5.9400 38.9810 4.9200 O 0 0 0 0 0
|
| 44 |
+
-9.7705 44.3555 2.8004 H 0 0 0 0 0
|
| 45 |
+
-8.5317 44.7428 -1.2777 H 0 0 0 0 0
|
| 46 |
+
-8.9462 46.4443 -0.0138 H 0 0 0 0 0
|
| 47 |
+
-10.2477 47.4482 0.5108 H 0 0 0 0 0
|
| 48 |
+
-8.7458 47.6575 -2.0971 H 0 0 0 0 0
|
| 49 |
+
-8.0601 48.7973 0.3928 H 0 0 0 0 0
|
| 50 |
+
-6.4444 49.7322 -0.7440 H 0 0 0 0 0
|
| 51 |
+
-9.5386 50.6901 0.2637 H 0 0 0 0 0
|
| 52 |
+
-8.6656 52.3961 -0.7675 H 0 0 0 0 0
|
| 53 |
+
-9.4642 50.4436 -2.7940 H 0 0 0 0 0
|
| 54 |
+
-12.0576 50.8347 0.0743 H 0 0 0 0 0
|
| 55 |
+
-14.1553 54.7681 -1.7290 H 0 0 0 0 0
|
| 56 |
+
-13.9471 55.7570 -3.1781 H 0 0 0 0 0
|
| 57 |
+
-10.5204 53.7371 -5.5775 H 0 0 0 0 0
|
| 58 |
+
-8.4689 42.7218 2.7189 H 0 0 0 0 0
|
| 59 |
+
-8.0963 43.1250 1.0125 H 0 0 0 0 0
|
| 60 |
+
-6.8921 41.2140 0.7067 H 0 0 0 0 0
|
| 61 |
+
-8.0447 40.2259 1.6285 H 0 0 0 0 0
|
| 62 |
+
-7.0957 40.8033 3.6885 H 0 0 0 0 0
|
| 63 |
+
-6.2183 42.2283 2.9652 H 0 0 0 0 0
|
| 64 |
+
-5.9585 37.6950 1.7821 H 0 0 0 0 0
|
| 65 |
+
-3.7210 37.8879 2.7370 H 0 0 0 0 0
|
| 66 |
+
1 3 2 0 0 0
|
| 67 |
+
1 27 1 0 0 0
|
| 68 |
+
7 1 1 0 0 0
|
| 69 |
+
1 2 1 0 0 0
|
| 70 |
+
4 6 2 0 0 0
|
| 71 |
+
4 7 1 0 0 0
|
| 72 |
+
4 5 1 0 0 0
|
| 73 |
+
8 4 1 0 0 0
|
| 74 |
+
9 8 1 0 0 0
|
| 75 |
+
10 9 1 0 0 0
|
| 76 |
+
11 10 1 0 0 0
|
| 77 |
+
12 10 1 0 0 0
|
| 78 |
+
16 11 1 0 0 0
|
| 79 |
+
14 12 1 0 0 0
|
| 80 |
+
12 13 1 0 0 0
|
| 81 |
+
16 14 1 0 0 0
|
| 82 |
+
14 15 1 0 0 0
|
| 83 |
+
17 16 1 0 0 0
|
| 84 |
+
18 17 4 0 0 0
|
| 85 |
+
19 18 4 0 0 0
|
| 86 |
+
20 26 4 0 0 0
|
| 87 |
+
20 21 4 0 0 0
|
| 88 |
+
21 22 1 0 0 0
|
| 89 |
+
21 23 4 0 0 0
|
| 90 |
+
23 24 4 0 0 0
|
| 91 |
+
25 24 4 0 0 0
|
| 92 |
+
26 25 4 0 0 0
|
| 93 |
+
27 28 1 0 0 0
|
| 94 |
+
27 30 1 0 0 0
|
| 95 |
+
27 29 1 0 0 0
|
| 96 |
+
30 31 1 0 0 0
|
| 97 |
+
31 32 1 0 0 0
|
| 98 |
+
32 33 1 0 0 0
|
| 99 |
+
33 36 1 0 0 0
|
| 100 |
+
33 34 1 0 0 0
|
| 101 |
+
33 35 1 0 0 0
|
| 102 |
+
36 37 1 0 0 0
|
| 103 |
+
36 39 2 0 0 0
|
| 104 |
+
36 38 1 0 0 0
|
| 105 |
+
19 20 4 0 0 0
|
| 106 |
+
17 26 4 0 0 0
|
| 107 |
+
2 40 1 0 0 0
|
| 108 |
+
5 41 1 0 0 0
|
| 109 |
+
9 42 1 0 0 0
|
| 110 |
+
9 43 1 0 0 0
|
| 111 |
+
10 44 1 0 0 0
|
| 112 |
+
12 45 1 0 0 0
|
| 113 |
+
13 46 1 0 0 0
|
| 114 |
+
14 47 1 0 0 0
|
| 115 |
+
15 48 1 0 0 0
|
| 116 |
+
16 49 1 0 0 0
|
| 117 |
+
18 50 1 0 0 0
|
| 118 |
+
22 51 1 0 0 0
|
| 119 |
+
22 52 1 0 0 0
|
| 120 |
+
24 53 1 0 0 0
|
| 121 |
+
30 54 1 0 0 0
|
| 122 |
+
30 55 1 0 0 0
|
| 123 |
+
31 56 1 0 0 0
|
| 124 |
+
31 57 1 0 0 0
|
| 125 |
+
32 58 1 0 0 0
|
| 126 |
+
32 59 1 0 0 0
|
| 127 |
+
37 60 1 0 0 0
|
| 128 |
+
38 61 1 0 0 0
|
| 129 |
+
M END
|
| 130 |
+
$$$$
|
16pk/16pk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
16pk/16pk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1akt/1akt_ligand.mol2
ADDED
|
@@ -0,0 +1,118 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Fri Nov 18 12:17:45 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1akt_ligand
|
| 7 |
+
50 52 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 -4.0330 35.9560 18.2020 N.2 1 FMN -0.2549
|
| 14 |
+
2 C2 -3.0990 36.5730 18.8730 C.2 1 FMN 0.2439
|
| 15 |
+
3 O2 -2.3760 37.3340 18.3350 O.2 1 FMN -0.3902
|
| 16 |
+
4 N3 -3.0880 36.4810 20.2900 N.am 1 FMN -0.1938
|
| 17 |
+
5 C4 -3.9840 35.7140 21.0170 C.2 1 FMN 0.2704
|
| 18 |
+
6 O4 -3.7350 35.6470 22.2420 O.2 1 FMN -0.3655
|
| 19 |
+
7 C4A -4.9900 34.9910 20.3690 C.2 1 FMN 0.2076
|
| 20 |
+
8 N5 -5.8800 34.2390 20.8650 N.2 1 FMN -0.2387
|
| 21 |
+
9 C5A -6.7790 33.6190 20.1620 C.ar 1 FMN 0.0856
|
| 22 |
+
10 C6 -7.7110 32.8520 20.9390 C.ar 1 FMN -0.0403
|
| 23 |
+
11 C7 -8.6540 32.2260 20.2200 C.ar 1 FMN -0.0428
|
| 24 |
+
12 C7M -9.8080 31.4220 20.9260 C.3 1 FMN -0.0352
|
| 25 |
+
13 C8 -8.8110 32.2540 18.7830 C.ar 1 FMN -0.0416
|
| 26 |
+
14 C8M -9.9110 31.5450 18.0960 C.3 1 FMN -0.0312
|
| 27 |
+
15 C9 -7.8770 33.0220 18.0580 C.ar 1 FMN -0.0258
|
| 28 |
+
16 C9A -6.8780 33.6830 18.6960 C.ar 1 FMN 0.1048
|
| 29 |
+
17 N10 -5.8440 34.5250 18.1190 N.pl3 1 FMN -0.2138
|
| 30 |
+
18 C10 -4.9430 35.1710 18.8600 C.2 1 FMN 0.1894
|
| 31 |
+
19 C1 -5.9760 34.3830 16.6510 C.3 1 FMN 0.0886
|
| 32 |
+
20 C2 -5.1620 33.1640 16.1700 C.3 1 FMN 0.1102
|
| 33 |
+
21 O2 -3.8010 33.1350 16.6170 O.3 1 FMN -0.3865
|
| 34 |
+
22 C3 -5.2640 33.5120 14.7050 C.3 1 FMN 0.1118
|
| 35 |
+
23 O3 -6.5710 33.0460 14.3280 O.3 1 FMN -0.3865
|
| 36 |
+
24 C4 -4.2570 32.6540 13.7810 C.3 1 FMN 0.1111
|
| 37 |
+
25 O4 -4.6100 32.9790 12.3720 O.3 1 FMN -0.3865
|
| 38 |
+
26 C5 -4.4030 31.1850 13.9060 C.3 1 FMN 0.1068
|
| 39 |
+
27 O5 -3.3270 30.5560 13.1690 O.3 1 FMN -0.2734
|
| 40 |
+
28 P -3.2580 29.0850 12.8380 P.3 1 FMN 0.2008
|
| 41 |
+
29 O1P -3.3260 28.2850 14.0630 O.co2 1 FMN -0.5537
|
| 42 |
+
30 O2P -1.9740 28.7940 12.1290 O.co2 1 FMN -0.5537
|
| 43 |
+
31 O3P -4.3490 28.6660 11.7890 O.co2 1 FMN -0.5537
|
| 44 |
+
32 H1 -2.3947 36.9988 20.7912 H 1 FMN 0.2248
|
| 45 |
+
33 H2 -7.6569 32.7843 22.0195 H 1 FMN 0.0564
|
| 46 |
+
34 H3 -9.6466 31.4281 22.0141 H 1 FMN 0.0366
|
| 47 |
+
35 H4 -9.8082 30.3843 20.5612 H 1 FMN 0.0366
|
| 48 |
+
36 H5 -10.7758 31.8917 20.6963 H 1 FMN 0.0366
|
| 49 |
+
37 H6 -9.8302 31.7067 17.0110 H 1 FMN 0.0395
|
| 50 |
+
38 H7 -10.8765 31.9322 18.4534 H 1 FMN 0.0395
|
| 51 |
+
39 H8 -9.8449 30.4685 18.3122 H 1 FMN 0.0395
|
| 52 |
+
40 H9 -7.9577 33.0852 16.9789 H 1 FMN 0.0493
|
| 53 |
+
41 H10 -5.5974 35.2918 16.1604 H 1 FMN 0.0631
|
| 54 |
+
42 H11 -7.0354 34.2404 16.3914 H 1 FMN 0.0631
|
| 55 |
+
43 H12 -5.6464 32.2091 16.4221 H 1 FMN 0.0647
|
| 56 |
+
44 H13 -3.7810 33.1205 17.5667 H 1 FMN 0.2100
|
| 57 |
+
45 H14 -5.1287 34.5915 14.5426 H 1 FMN 0.0647
|
| 58 |
+
46 H15 -6.7178 33.2288 13.4074 H 1 FMN 0.2100
|
| 59 |
+
47 H16 -3.2193 32.9399 14.0077 H 1 FMN 0.0646
|
| 60 |
+
48 H17 -4.4990 33.9111 12.2259 H 1 FMN 0.2100
|
| 61 |
+
49 H18 -5.3717 30.8709 13.4901 H 1 FMN 0.0639
|
| 62 |
+
50 H19 -4.3473 30.8946 14.9655 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 |
+
|
1akt/1akt_ligand.sdf
ADDED
|
@@ -0,0 +1,112 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1akt_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 54 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-4.0330 35.9560 18.2020 N 0 0 0 0 0
|
| 6 |
+
-3.0990 36.5730 18.8730 C 0 0 0 0 0
|
| 7 |
+
-2.3760 37.3340 18.3350 O 0 0 0 0 0
|
| 8 |
+
-3.0880 36.4810 20.2900 N 0 0 0 0 0
|
| 9 |
+
-3.9840 35.7140 21.0170 C 0 0 0 0 0
|
| 10 |
+
-3.7350 35.6470 22.2420 O 0 0 0 0 0
|
| 11 |
+
-4.9900 34.9910 20.3690 C 0 0 0 0 0
|
| 12 |
+
-5.8800 34.2390 20.8650 N 0 0 0 0 0
|
| 13 |
+
-6.7790 33.6190 20.1620 C 0 0 0 0 0
|
| 14 |
+
-7.7110 32.8520 20.9390 C 0 0 0 0 0
|
| 15 |
+
-8.6540 32.2260 20.2200 C 0 0 0 0 0
|
| 16 |
+
-9.8080 31.4220 20.9260 C 0 0 0 0 0
|
| 17 |
+
-8.8110 32.2540 18.7830 C 0 0 0 0 0
|
| 18 |
+
-9.9110 31.5450 18.0960 C 0 0 0 0 0
|
| 19 |
+
-7.8770 33.0220 18.0580 C 0 0 0 0 0
|
| 20 |
+
-6.8780 33.6830 18.6960 C 0 0 0 0 0
|
| 21 |
+
-5.8440 34.5250 18.1190 N 0 0 0 0 0
|
| 22 |
+
-4.9430 35.1710 18.8600 C 0 0 0 0 0
|
| 23 |
+
-5.9760 34.3830 16.6510 C 0 0 0 0 0
|
| 24 |
+
-5.1620 33.1640 16.1700 C 0 0 0 0 0
|
| 25 |
+
-3.8010 33.1350 16.6170 O 0 0 0 0 0
|
| 26 |
+
-5.2640 33.5120 14.7050 C 0 0 0 0 0
|
| 27 |
+
-6.5710 33.0460 14.3280 O 0 0 0 0 0
|
| 28 |
+
-4.2570 32.6540 13.7810 C 0 0 0 0 0
|
| 29 |
+
-4.6100 32.9790 12.3720 O 0 0 0 0 0
|
| 30 |
+
-4.4030 31.1850 13.9060 C 0 0 0 0 0
|
| 31 |
+
-3.3270 30.5560 13.1690 O 0 0 0 0 0
|
| 32 |
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-3.2580 29.0850 12.8380 P 0 0 0 0 0
|
| 33 |
+
-3.3260 28.2850 14.0630 O 0 0 0 0 0
|
| 34 |
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-1.9740 28.7940 12.1290 O 0 0 0 0 0
|
| 35 |
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-4.3490 28.6660 11.7890 O 0 0 0 0 0
|
| 36 |
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-2.3809 37.0092 20.8013 H 0 0 0 0 0
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| 37 |
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-7.6566 32.7840 22.0255 H 0 0 0 0 0
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| 38 |
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-9.3762 30.6241 21.5301 H 0 0 0 0 0
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| 39 |
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-10.3794 32.0949 21.5653 H 0 0 0 0 0
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| 40 |
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-10.4648 30.9921 20.1698 H 0 0 0 0 0
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| 41 |
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-9.8444 30.4785 18.3111 H 0 0 0 0 0
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| 42 |
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-10.8671 31.9295 18.4511 H 0 0 0 0 0
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| 43 |
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-9.8298 31.7059 17.0210 H 0 0 0 0 0
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| 44 |
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-7.9582 33.0856 16.9729 H 0 0 0 0 0
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| 45 |
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-5.5985 35.2832 16.1660 H 0 0 0 0 0
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| 46 |
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-7.0258 34.2396 16.3953 H 0 0 0 0 0
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| 47 |
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-5.5081 32.1875 16.5086 H 0 0 0 0 0
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| 48 |
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-3.3696 32.3487 16.2747 H 0 0 0 0 0
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| 49 |
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-5.0518 34.5729 14.5723 H 0 0 0 0 0
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| 50 |
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-6.7193 33.2307 13.3977 H 0 0 0 0 0
|
| 51 |
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-3.2425 32.9093 14.0872 H 0 0 0 0 0
|
| 52 |
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-4.0352 32.4902 11.7784 H 0 0 0 0 0
|
| 53 |
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-5.3657 30.8697 13.5036 H 0 0 0 0 0
|
| 54 |
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-4.3577 30.8930 14.9552 H 0 0 0 0 0
|
| 55 |
+
-1.9276 29.3175 11.3257 H 0 0 0 0 0
|
| 56 |
+
-4.2661 29.2152 11.0060 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 |
+
$$$$
|
1akt/1akt_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 21.991 25.620 -0.468 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA PRO A 1 21.741 25.777 0.966 1.00 0.00 C
|
| 4 |
+
ATOM 3 C PRO A 1 20.469 25.066 1.425 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB PRO A 1 21.610 27.292 1.138 1.00 0.00 C
|
| 6 |
+
ATOM 5 O PRO A 1 19.542 24.877 0.632 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG PRO A 1 21.184 27.794 -0.205 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD PRO A 1 21.726 26.866 -1.254 1.00 0.00 C
|
| 9 |
+
ATOM 8 N LYS A 2 20.436 24.623 2.713 1.00 0.00 N
|
| 10 |
+
ATOM 9 CA LYS A 2 19.311 23.869 3.259 1.00 0.00 C
|
| 11 |
+
ATOM 10 C LYS A 2 18.556 24.688 4.301 1.00 0.00 C
|
| 12 |
+
ATOM 11 CB LYS A 2 19.794 22.554 3.874 1.00 0.00 C
|
| 13 |
+
ATOM 12 O LYS A 2 19.164 25.276 5.197 1.00 0.00 O
|
| 14 |
+
ATOM 13 CG LYS A 2 20.374 21.575 2.865 1.00 0.00 C
|
| 15 |
+
ATOM 14 CD LYS A 2 20.799 20.273 3.531 1.00 0.00 C
|
| 16 |
+
ATOM 15 CE LYS A 2 21.365 19.284 2.520 1.00 0.00 C
|
| 17 |
+
ATOM 16 NZ LYS A 2 21.754 17.994 3.163 1.00 0.00 N
|
| 18 |
+
ATOM 17 N ALA A 3 17.290 24.697 4.127 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA ALA A 3 16.439 25.381 5.097 1.00 0.00 C
|
| 20 |
+
ATOM 19 C ALA A 3 15.436 24.417 5.723 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB ALA A 3 15.711 26.549 4.438 1.00 0.00 C
|
| 22 |
+
ATOM 21 O ALA A 3 14.894 23.545 5.039 1.00 0.00 O
|
| 23 |
+
ATOM 22 N LEU A 4 15.244 24.562 6.989 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA LEU A 4 14.208 23.861 7.741 1.00 0.00 C
|
| 25 |
+
ATOM 24 C LEU A 4 13.104 24.820 8.170 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB LEU A 4 14.810 23.174 8.970 1.00 0.00 C
|
| 27 |
+
ATOM 26 O LEU A 4 13.384 25.889 8.720 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG LEU A 4 13.824 22.477 9.908 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD1 LEU A 4 13.203 21.265 9.220 1.00 0.00 C
|
| 30 |
+
ATOM 29 CD2 LEU A 4 14.516 22.067 11.203 1.00 0.00 C
|
| 31 |
+
ATOM 30 N ILE A 5 11.877 24.486 7.911 1.00 0.00 N
|
| 32 |
+
ATOM 31 CA ILE A 5 10.720 25.206 8.431 1.00 0.00 C
|
| 33 |
+
ATOM 32 C ILE A 5 9.873 24.271 9.291 1.00 0.00 C
|
| 34 |
+
ATOM 33 CB ILE A 5 9.866 25.804 7.289 1.00 0.00 C
|
| 35 |
+
ATOM 34 O ILE A 5 9.427 23.221 8.822 1.00 0.00 O
|
| 36 |
+
ATOM 35 CG1 ILE A 5 10.731 26.687 6.383 1.00 0.00 C
|
| 37 |
+
ATOM 36 CG2 ILE A 5 8.684 26.593 7.856 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD1 ILE A 5 9.985 27.266 5.188 1.00 0.00 C
|
| 39 |
+
ATOM 38 N VAL A 6 9.683 24.564 10.562 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA VAL A 6 8.794 23.829 11.457 1.00 0.00 C
|
| 41 |
+
ATOM 40 C VAL A 6 7.663 24.743 11.926 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB VAL A 6 9.557 23.259 12.672 1.00 0.00 C
|
| 43 |
+
ATOM 42 O VAL A 6 7.907 25.869 12.361 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG1 VAL A 6 8.626 22.428 13.553 1.00 0.00 C
|
| 45 |
+
ATOM 44 CG2 VAL A 6 10.748 22.422 12.210 1.00 0.00 C
|
| 46 |
+
ATOM 45 N TYR A 7 6.408 24.344 11.875 1.00 0.00 N
|
| 47 |
+
ATOM 46 CA TYR A 7 5.304 25.226 12.238 1.00 0.00 C
|
| 48 |
+
ATOM 47 C TYR A 7 4.252 24.476 13.047 1.00 0.00 C
|
| 49 |
+
ATOM 48 CB TYR A 7 4.665 25.831 10.984 1.00 0.00 C
|
| 50 |
+
ATOM 49 O TYR A 7 4.091 23.263 12.895 1.00 0.00 O
|
| 51 |
+
ATOM 50 CG TYR A 7 4.092 24.804 10.039 1.00 0.00 C
|
| 52 |
+
ATOM 51 CD1 TYR A 7 4.843 24.316 8.971 1.00 0.00 C
|
| 53 |
+
ATOM 52 CD2 TYR A 7 2.799 24.320 10.208 1.00 0.00 C
|
| 54 |
+
ATOM 53 CE1 TYR A 7 4.319 23.370 8.095 1.00 0.00 C
|
| 55 |
+
ATOM 54 CE2 TYR A 7 2.265 23.375 9.339 1.00 0.00 C
|
| 56 |
+
ATOM 55 OH TYR A 7 2.509 21.971 7.424 1.00 0.00 O
|
| 57 |
+
ATOM 56 CZ TYR A 7 3.032 22.906 8.288 1.00 0.00 C
|
| 58 |
+
ATOM 57 N GLY A 8 3.643 25.182 13.924 1.00 0.00 N
|
| 59 |
+
ATOM 58 CA GLY A 8 2.409 24.775 14.577 1.00 0.00 C
|
| 60 |
+
ATOM 59 C GLY A 8 1.200 25.566 14.116 1.00 0.00 C
|
| 61 |
+
ATOM 60 O GLY A 8 1.177 26.794 14.221 1.00 0.00 O
|
| 62 |
+
ATOM 61 N SER A 9 0.234 24.826 13.639 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA SER A 9 -0.929 25.485 13.055 1.00 0.00 C
|
| 64 |
+
ATOM 63 C SER A 9 -2.225 24.812 13.495 1.00 0.00 C
|
| 65 |
+
ATOM 64 CB SER A 9 -0.837 25.483 11.529 1.00 0.00 C
|
| 66 |
+
ATOM 65 O SER A 9 -2.289 23.585 13.601 1.00 0.00 O
|
| 67 |
+
ATOM 66 OG SER A 9 -1.900 26.229 10.960 1.00 0.00 O
|
| 68 |
+
ATOM 67 N THR A 10 -3.240 25.633 13.776 1.00 0.00 N
|
| 69 |
+
ATOM 68 CA THR A 10 -4.543 25.093 14.146 1.00 0.00 C
|
| 70 |
+
ATOM 69 C THR A 10 -5.530 25.226 12.990 1.00 0.00 C
|
| 71 |
+
ATOM 70 CB THR A 10 -5.108 25.799 15.391 1.00 0.00 C
|
| 72 |
+
ATOM 71 O THR A 10 -6.173 24.248 12.599 1.00 0.00 O
|
| 73 |
+
ATOM 72 CG2 THR A 10 -6.456 25.210 15.793 1.00 0.00 C
|
| 74 |
+
ATOM 73 OG1 THR A 10 -4.189 25.647 16.479 1.00 0.00 O
|
| 75 |
+
ATOM 74 N THR A 11 -5.582 26.387 12.411 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA THR A 11 -6.612 26.679 11.419 1.00 0.00 C
|
| 77 |
+
ATOM 76 C THR A 11 -6.014 26.718 10.015 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB THR A 11 -7.313 28.017 11.718 1.00 0.00 C
|
| 79 |
+
ATOM 78 O THR A 11 -6.705 27.051 9.050 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG2 THR A 11 -7.991 27.988 13.084 1.00 0.00 C
|
| 81 |
+
ATOM 80 OG1 THR A 11 -6.344 29.072 11.700 1.00 0.00 O
|
| 82 |
+
ATOM 81 N GLY A 12 -4.715 26.351 9.857 1.00 0.00 N
|
| 83 |
+
ATOM 82 CA GLY A 12 -4.072 26.329 8.554 1.00 0.00 C
|
| 84 |
+
ATOM 83 C GLY A 12 -3.394 27.638 8.200 1.00 0.00 C
|
| 85 |
+
ATOM 84 O GLY A 12 -2.714 27.735 7.176 1.00 0.00 O
|
| 86 |
+
ATOM 85 N ASN A 13 -3.559 28.741 8.962 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA ASN A 13 -2.987 30.048 8.653 1.00 0.00 C
|
| 88 |
+
ATOM 87 C ASN A 13 -1.464 30.029 8.737 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB ASN A 13 -3.557 31.117 9.588 1.00 0.00 C
|
| 90 |
+
ATOM 89 O ASN A 13 -0.781 30.508 7.831 1.00 0.00 O
|
| 91 |
+
ATOM 90 CG ASN A 13 -4.951 31.560 9.188 1.00 0.00 C
|
| 92 |
+
ATOM 91 ND2 ASN A 13 -5.614 32.300 10.069 1.00 0.00 N
|
| 93 |
+
ATOM 92 OD1 ASN A 13 -5.429 31.237 8.097 1.00 0.00 O
|
| 94 |
+
ATOM 93 N THR A 14 -0.930 29.471 9.847 1.00 0.00 N
|
| 95 |
+
ATOM 94 CA THR A 14 0.522 29.410 9.978 1.00 0.00 C
|
| 96 |
+
ATOM 95 C THR A 14 1.120 28.463 8.941 1.00 0.00 C
|
| 97 |
+
ATOM 96 CB THR A 14 0.937 28.956 11.390 1.00 0.00 C
|
| 98 |
+
ATOM 97 O THR A 14 2.227 28.692 8.450 1.00 0.00 O
|
| 99 |
+
ATOM 98 CG2 THR A 14 2.446 29.069 11.583 1.00 0.00 C
|
| 100 |
+
ATOM 99 OG1 THR A 14 0.279 29.779 12.362 1.00 0.00 O
|
| 101 |
+
ATOM 100 N GLU A 15 0.387 27.456 8.585 1.00 0.00 N
|
| 102 |
+
ATOM 101 CA GLU A 15 0.805 26.540 7.529 1.00 0.00 C
|
| 103 |
+
ATOM 102 C GLU A 15 0.869 27.247 6.178 1.00 0.00 C
|
| 104 |
+
ATOM 103 CB GLU A 15 -0.145 25.342 7.450 1.00 0.00 C
|
| 105 |
+
ATOM 104 O GLU A 15 1.820 27.058 5.416 1.00 0.00 O
|
| 106 |
+
ATOM 105 CG GLU A 15 0.167 24.385 6.308 1.00 0.00 C
|
| 107 |
+
ATOM 106 CD GLU A 15 -0.697 23.134 6.321 1.00 0.00 C
|
| 108 |
+
ATOM 107 OE1 GLU A 15 -1.713 23.105 7.052 1.00 0.00 O
|
| 109 |
+
ATOM 108 OE2 GLU A 15 -0.354 22.173 5.596 1.00 0.00 O
|
| 110 |
+
ATOM 109 N TYR A 16 -0.142 28.052 5.880 1.00 0.00 N
|
| 111 |
+
ATOM 110 CA TYR A 16 -0.116 28.856 4.663 1.00 0.00 C
|
| 112 |
+
ATOM 111 C TYR A 16 1.117 29.752 4.629 1.00 0.00 C
|
| 113 |
+
ATOM 112 CB TYR A 16 -1.383 29.708 4.553 1.00 0.00 C
|
| 114 |
+
ATOM 113 O TYR A 16 1.791 29.853 3.602 1.00 0.00 O
|
| 115 |
+
ATOM 114 CG TYR A 16 -1.372 30.668 3.388 1.00 0.00 C
|
| 116 |
+
ATOM 115 CD1 TYR A 16 -1.829 30.274 2.132 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD2 TYR A 16 -0.902 31.967 3.539 1.00 0.00 C
|
| 118 |
+
ATOM 117 CE1 TYR A 16 -1.818 31.153 1.054 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE2 TYR A 16 -0.886 32.856 2.469 1.00 0.00 C
|
| 120 |
+
ATOM 119 OH TYR A 16 -1.333 33.315 0.169 1.00 0.00 O
|
| 121 |
+
ATOM 120 CZ TYR A 16 -1.346 32.441 1.233 1.00 0.00 C
|
| 122 |
+
ATOM 121 N THR A 17 1.389 30.369 5.747 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA THR A 17 2.565 31.227 5.850 1.00 0.00 C
|
| 124 |
+
ATOM 123 C THR A 17 3.842 30.425 5.614 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB THR A 17 2.635 31.917 7.225 1.00 0.00 C
|
| 126 |
+
ATOM 125 O THR A 17 4.710 30.842 4.844 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG2 THR A 17 3.859 32.820 7.325 1.00 0.00 C
|
| 128 |
+
ATOM 127 OG1 THR A 17 1.455 32.706 7.418 1.00 0.00 O
|
| 129 |
+
ATOM 128 N ALA A 18 3.950 29.244 6.214 1.00 0.00 N
|
| 130 |
+
ATOM 129 CA ALA A 18 5.107 28.369 6.043 1.00 0.00 C
|
| 131 |
+
ATOM 130 C ALA A 18 5.269 27.956 4.583 1.00 0.00 C
|
| 132 |
+
ATOM 131 CB ALA A 18 4.977 27.135 6.931 1.00 0.00 C
|
| 133 |
+
ATOM 132 O ALA A 18 6.377 27.990 4.041 1.00 0.00 O
|
| 134 |
+
ATOM 133 N GLU A 19 4.183 27.632 3.931 1.00 0.00 N
|
| 135 |
+
ATOM 134 CA GLU A 19 4.230 27.186 2.542 1.00 0.00 C
|
| 136 |
+
ATOM 135 C GLU A 19 4.639 28.323 1.611 1.00 0.00 C
|
| 137 |
+
ATOM 136 CB GLU A 19 2.873 26.619 2.114 1.00 0.00 C
|
| 138 |
+
ATOM 137 O GLU A 19 5.396 28.113 0.661 1.00 0.00 O
|
| 139 |
+
ATOM 138 CG GLU A 19 2.538 25.278 2.751 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD GLU A 19 1.144 24.781 2.405 1.00 0.00 C
|
| 141 |
+
ATOM 140 OE1 GLU A 19 0.354 25.551 1.813 1.00 0.00 O
|
| 142 |
+
ATOM 141 OE2 GLU A 19 0.837 23.612 2.731 1.00 0.00 O
|
| 143 |
+
ATOM 142 N THR A 20 4.112 29.511 1.902 1.00 0.00 N
|
| 144 |
+
ATOM 143 CA THR A 20 4.481 30.681 1.114 1.00 0.00 C
|
| 145 |
+
ATOM 144 C THR A 20 5.969 30.985 1.262 1.00 0.00 C
|
| 146 |
+
ATOM 145 CB THR A 20 3.659 31.916 1.527 1.00 0.00 C
|
| 147 |
+
ATOM 146 O THR A 20 6.661 31.225 0.271 1.00 0.00 O
|
| 148 |
+
ATOM 147 CG2 THR A 20 4.048 33.137 0.700 1.00 0.00 C
|
| 149 |
+
ATOM 148 OG1 THR A 20 2.266 31.642 1.329 1.00 0.00 O
|
| 150 |
+
ATOM 149 N ILE A 21 6.506 30.889 2.456 1.00 0.00 N
|
| 151 |
+
ATOM 150 CA ILE A 21 7.926 31.114 2.705 1.00 0.00 C
|
| 152 |
+
ATOM 151 C ILE A 21 8.748 30.027 2.016 1.00 0.00 C
|
| 153 |
+
ATOM 152 CB ILE A 21 8.237 31.142 4.218 1.00 0.00 C
|
| 154 |
+
ATOM 153 O ILE A 21 9.758 30.319 1.370 1.00 0.00 O
|
| 155 |
+
ATOM 154 CG1 ILE A 21 7.599 32.374 4.871 1.00 0.00 C
|
| 156 |
+
ATOM 155 CG2 ILE A 21 9.749 31.115 4.459 1.00 0.00 C
|
| 157 |
+
ATOM 156 CD1 ILE A 21 7.502 32.291 6.387 1.00 0.00 C
|
| 158 |
+
ATOM 157 N ALA A 22 8.307 28.776 2.132 1.00 0.00 N
|
| 159 |
+
ATOM 158 CA ALA A 22 9.022 27.646 1.547 1.00 0.00 C
|
| 160 |
+
ATOM 159 C ALA A 22 9.171 27.812 0.038 1.00 0.00 C
|
| 161 |
+
ATOM 160 CB ALA A 22 8.303 26.338 1.866 1.00 0.00 C
|
| 162 |
+
ATOM 161 O ALA A 22 10.243 27.559 -0.519 1.00 0.00 O
|
| 163 |
+
ATOM 162 N ARG A 23 8.124 28.263 -0.585 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA ARG A 23 8.158 28.469 -2.029 1.00 0.00 C
|
| 165 |
+
ATOM 164 C ARG A 23 9.157 29.558 -2.403 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB ARG A 23 6.767 28.830 -2.554 1.00 0.00 C
|
| 167 |
+
ATOM 166 O ARG A 23 9.918 29.408 -3.361 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG ARG A 23 6.669 28.856 -4.071 1.00 0.00 C
|
| 169 |
+
ATOM 168 CD ARG A 23 5.254 29.166 -4.540 1.00 0.00 C
|
| 170 |
+
ATOM 169 NE ARG A 23 4.331 28.081 -4.222 1.00 0.00 N
|
| 171 |
+
ATOM 170 NH1 ARG A 23 2.502 29.453 -3.897 1.00 0.00 N
|
| 172 |
+
ATOM 171 NH2 ARG A 23 2.296 27.184 -3.649 1.00 0.00 N
|
| 173 |
+
ATOM 172 CZ ARG A 23 3.045 28.242 -3.923 1.00 0.00 C
|
| 174 |
+
ATOM 173 N GLU A 24 9.115 30.601 -1.678 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA GLU A 24 10.030 31.704 -1.957 1.00 0.00 C
|
| 176 |
+
ATOM 175 C GLU A 24 11.482 31.276 -1.773 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB GLU A 24 9.716 32.904 -1.059 1.00 0.00 C
|
| 178 |
+
ATOM 177 O GLU A 24 12.347 31.637 -2.573 1.00 0.00 O
|
| 179 |
+
ATOM 178 CG GLU A 24 8.390 33.580 -1.376 1.00 0.00 C
|
| 180 |
+
ATOM 179 CD GLU A 24 8.277 34.031 -2.823 1.00 0.00 C
|
| 181 |
+
ATOM 180 OE1 GLU A 24 9.245 34.626 -3.351 1.00 0.00 O
|
| 182 |
+
ATOM 181 OE2 GLU A 24 7.212 33.788 -3.435 1.00 0.00 O
|
| 183 |
+
ATOM 182 N LEU A 25 11.759 30.501 -0.743 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA LEU A 25 13.113 30.016 -0.506 1.00 0.00 C
|
| 185 |
+
ATOM 184 C LEU A 25 13.528 29.013 -1.577 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB LEU A 25 13.219 29.375 0.880 1.00 0.00 C
|
| 187 |
+
ATOM 186 O LEU A 25 14.658 29.054 -2.068 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG LEU A 25 13.160 30.328 2.075 1.00 0.00 C
|
| 189 |
+
ATOM 188 CD1 LEU A 25 13.198 29.543 3.382 1.00 0.00 C
|
| 190 |
+
ATOM 189 CD2 LEU A 25 14.306 31.332 2.016 1.00 0.00 C
|
| 191 |
+
ATOM 190 N ALA A 26 12.654 28.140 -1.923 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA ALA A 26 12.951 27.163 -2.967 1.00 0.00 C
|
| 193 |
+
ATOM 192 C ALA A 26 13.267 27.853 -4.290 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB ALA A 26 11.781 26.197 -3.140 1.00 0.00 C
|
| 195 |
+
ATOM 194 O ALA A 26 14.209 27.470 -4.988 1.00 0.00 O
|
| 196 |
+
ATOM 195 N ASP A 27 12.518 28.881 -4.587 1.00 0.00 N
|
| 197 |
+
ATOM 196 CA ASP A 27 12.742 29.656 -5.803 1.00 0.00 C
|
| 198 |
+
ATOM 197 C ASP A 27 14.110 30.334 -5.779 1.00 0.00 C
|
| 199 |
+
ATOM 198 CB ASP A 27 11.639 30.702 -5.984 1.00 0.00 C
|
| 200 |
+
ATOM 199 O ASP A 27 14.676 30.639 -6.831 1.00 0.00 O
|
| 201 |
+
ATOM 200 CG ASP A 27 10.316 30.099 -6.419 1.00 0.00 C
|
| 202 |
+
ATOM 201 OD1 ASP A 27 10.276 28.899 -6.766 1.00 0.00 O
|
| 203 |
+
ATOM 202 OD2 ASP A 27 9.302 30.832 -6.416 1.00 0.00 O
|
| 204 |
+
ATOM 203 N ALA A 28 14.598 30.506 -4.643 1.00 0.00 N
|
| 205 |
+
ATOM 204 CA ALA A 28 15.887 31.176 -4.489 1.00 0.00 C
|
| 206 |
+
ATOM 205 C ALA A 28 17.027 30.163 -4.420 1.00 0.00 C
|
| 207 |
+
ATOM 206 CB ALA A 28 15.885 32.056 -3.242 1.00 0.00 C
|
| 208 |
+
ATOM 207 O ALA A 28 18.182 30.533 -4.191 1.00 0.00 O
|
| 209 |
+
ATOM 208 N GLY A 29 16.723 28.811 -4.493 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA GLY A 29 17.771 27.811 -4.621 1.00 0.00 C
|
| 211 |
+
ATOM 210 C GLY A 29 17.977 26.997 -3.358 1.00 0.00 C
|
| 212 |
+
ATOM 211 O GLY A 29 18.875 26.155 -3.295 1.00 0.00 O
|
| 213 |
+
ATOM 212 N TYR A 30 17.168 27.280 -2.299 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA TYR A 30 17.260 26.468 -1.091 1.00 0.00 C
|
| 215 |
+
ATOM 214 C TYR A 30 16.619 25.102 -1.301 1.00 0.00 C
|
| 216 |
+
ATOM 215 CB TYR A 30 16.590 27.182 0.088 1.00 0.00 C
|
| 217 |
+
ATOM 216 O TYR A 30 15.637 24.976 -2.037 1.00 0.00 O
|
| 218 |
+
ATOM 217 CG TYR A 30 17.417 28.304 0.668 1.00 0.00 C
|
| 219 |
+
ATOM 218 CD1 TYR A 30 18.085 28.149 1.880 1.00 0.00 C
|
| 220 |
+
ATOM 219 CD2 TYR A 30 17.532 29.521 0.004 1.00 0.00 C
|
| 221 |
+
ATOM 220 CE1 TYR A 30 18.846 29.181 2.419 1.00 0.00 C
|
| 222 |
+
ATOM 221 CE2 TYR A 30 18.290 30.560 0.533 1.00 0.00 C
|
| 223 |
+
ATOM 222 OH TYR A 30 19.695 31.406 2.267 1.00 0.00 O
|
| 224 |
+
ATOM 223 CZ TYR A 30 18.944 30.381 1.739 1.00 0.00 C
|
| 225 |
+
ATOM 224 N GLU A 31 17.201 24.121 -0.729 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA GLU A 31 16.494 22.886 -0.407 1.00 0.00 C
|
| 227 |
+
ATOM 226 C GLU A 31 15.690 23.030 0.882 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB GLU A 31 17.477 21.719 -0.286 1.00 0.00 C
|
| 229 |
+
ATOM 228 O GLU A 31 16.264 23.137 1.968 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG GLU A 31 16.805 20.367 -0.095 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD GLU A 31 17.793 19.234 0.136 1.00 0.00 C
|
| 232 |
+
ATOM 231 OE1 GLU A 31 18.982 19.380 -0.230 1.00 0.00 O
|
| 233 |
+
ATOM 232 OE2 GLU A 31 17.375 18.191 0.686 1.00 0.00 O
|
| 234 |
+
ATOM 233 N VAL A 32 14.337 23.030 0.753 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA VAL A 32 13.500 23.366 1.900 1.00 0.00 C
|
| 236 |
+
ATOM 235 C VAL A 32 12.846 22.101 2.451 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB VAL A 32 12.421 24.407 1.530 1.00 0.00 C
|
| 238 |
+
ATOM 237 O VAL A 32 12.220 21.343 1.705 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG1 VAL A 32 11.584 24.776 2.753 1.00 0.00 C
|
| 240 |
+
ATOM 239 CG2 VAL A 32 13.066 25.653 0.926 1.00 0.00 C
|
| 241 |
+
ATOM 240 N ASP A 33 13.060 21.848 3.658 1.00 0.00 N
|
| 242 |
+
ATOM 241 CA ASP A 33 12.361 20.845 4.455 1.00 0.00 C
|
| 243 |
+
ATOM 242 C ASP A 33 11.333 21.496 5.378 1.00 0.00 C
|
| 244 |
+
ATOM 243 CB ASP A 33 13.357 20.022 5.275 1.00 0.00 C
|
| 245 |
+
ATOM 244 O ASP A 33 11.697 22.207 6.318 1.00 0.00 O
|
| 246 |
+
ATOM 245 CG ASP A 33 12.725 18.808 5.931 1.00 0.00 C
|
| 247 |
+
ATOM 246 OD1 ASP A 33 11.480 18.697 5.938 1.00 0.00 O
|
| 248 |
+
ATOM 247 OD2 ASP A 33 13.478 17.955 6.449 1.00 0.00 O
|
| 249 |
+
ATOM 248 N SER A 34 10.056 21.288 5.130 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA SER A 34 8.964 21.869 5.907 1.00 0.00 C
|
| 251 |
+
ATOM 250 C SER A 34 8.206 20.796 6.681 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB SER A 34 8.000 22.628 4.995 1.00 0.00 C
|
| 253 |
+
ATOM 252 O SER A 34 7.797 19.783 6.109 1.00 0.00 O
|
| 254 |
+
ATOM 253 OG SER A 34 6.996 23.278 5.754 1.00 0.00 O
|
| 255 |
+
ATOM 254 N ARG A 35 8.041 21.008 7.917 1.00 0.00 N
|
| 256 |
+
ATOM 255 CA ARG A 35 7.467 19.980 8.780 1.00 0.00 C
|
| 257 |
+
ATOM 256 C ARG A 35 6.457 20.583 9.750 1.00 0.00 C
|
| 258 |
+
ATOM 257 CB ARG A 35 8.566 19.250 9.554 1.00 0.00 C
|
| 259 |
+
ATOM 258 O ARG A 35 6.608 21.726 10.182 1.00 0.00 O
|
| 260 |
+
ATOM 259 CG ARG A 35 9.668 18.685 8.672 1.00 0.00 C
|
| 261 |
+
ATOM 260 CD ARG A 35 10.722 17.950 9.489 1.00 0.00 C
|
| 262 |
+
ATOM 261 NE ARG A 35 11.877 17.584 8.674 1.00 0.00 N
|
| 263 |
+
ATOM 262 NH1 ARG A 35 13.042 16.588 10.403 1.00 0.00 N
|
| 264 |
+
ATOM 263 NH2 ARG A 35 13.947 16.662 8.297 1.00 0.00 N
|
| 265 |
+
ATOM 264 CZ ARG A 35 12.953 16.945 9.126 1.00 0.00 C
|
| 266 |
+
ATOM 265 N ASP A 36 5.491 19.763 10.050 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA ASP A 36 4.583 20.039 11.159 1.00 0.00 C
|
| 268 |
+
ATOM 267 C ASP A 36 5.248 19.734 12.500 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB ASP A 36 3.295 19.229 11.014 1.00 0.00 C
|
| 270 |
+
ATOM 269 O ASP A 36 5.926 18.715 12.645 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG ASP A 36 2.185 19.708 11.934 1.00 0.00 C
|
| 272 |
+
ATOM 271 OD1 ASP A 36 2.308 19.555 13.169 1.00 0.00 O
|
| 273 |
+
ATOM 272 OD2 ASP A 36 1.179 20.240 11.420 1.00 0.00 O
|
| 274 |
+
ATOM 273 N ALA A 37 4.996 20.677 13.464 1.00 0.00 N
|
| 275 |
+
ATOM 274 CA ALA A 37 5.622 20.536 14.775 1.00 0.00 C
|
| 276 |
+
ATOM 275 C ALA A 37 5.237 19.212 15.428 1.00 0.00 C
|
| 277 |
+
ATOM 276 CB ALA A 37 5.234 21.704 15.679 1.00 0.00 C
|
| 278 |
+
ATOM 277 O ALA A 37 6.004 18.655 16.219 1.00 0.00 O
|
| 279 |
+
ATOM 278 N ALA A 38 4.077 18.662 15.118 1.00 0.00 N
|
| 280 |
+
ATOM 279 CA ALA A 38 3.615 17.406 15.704 1.00 0.00 C
|
| 281 |
+
ATOM 280 C ALA A 38 4.446 16.228 15.203 1.00 0.00 C
|
| 282 |
+
ATOM 281 CB ALA A 38 2.137 17.183 15.390 1.00 0.00 C
|
| 283 |
+
ATOM 282 O ALA A 38 4.389 15.134 15.769 1.00 0.00 O
|
| 284 |
+
ATOM 283 N SER A 39 5.241 16.445 14.141 1.00 0.00 N
|
| 285 |
+
ATOM 284 CA SER A 39 5.897 15.317 13.487 1.00 0.00 C
|
| 286 |
+
ATOM 285 C SER A 39 7.405 15.351 13.706 1.00 0.00 C
|
| 287 |
+
ATOM 286 CB SER A 39 5.590 15.312 11.989 1.00 0.00 C
|
| 288 |
+
ATOM 287 O SER A 39 8.149 14.612 13.058 1.00 0.00 O
|
| 289 |
+
ATOM 288 OG SER A 39 6.178 16.434 11.352 1.00 0.00 O
|
| 290 |
+
ATOM 289 N VAL A 40 7.873 16.229 14.591 1.00 0.00 N
|
| 291 |
+
ATOM 290 CA VAL A 40 9.319 16.366 14.730 1.00 0.00 C
|
| 292 |
+
ATOM 291 C VAL A 40 9.744 15.961 16.140 1.00 0.00 C
|
| 293 |
+
ATOM 292 CB VAL A 40 9.785 17.807 14.426 1.00 0.00 C
|
| 294 |
+
ATOM 293 O VAL A 40 8.948 16.030 17.078 1.00 0.00 O
|
| 295 |
+
ATOM 294 CG1 VAL A 40 9.437 18.196 12.990 1.00 0.00 C
|
| 296 |
+
ATOM 295 CG2 VAL A 40 9.158 18.789 15.415 1.00 0.00 C
|
| 297 |
+
ATOM 296 N GLU A 41 10.954 15.477 16.213 1.00 0.00 N
|
| 298 |
+
ATOM 297 CA GLU A 41 11.684 15.314 17.468 1.00 0.00 C
|
| 299 |
+
ATOM 298 C GLU A 41 12.784 16.362 17.605 1.00 0.00 C
|
| 300 |
+
ATOM 299 CB GLU A 41 12.282 13.908 17.562 1.00 0.00 C
|
| 301 |
+
ATOM 300 O GLU A 41 13.441 16.713 16.623 1.00 0.00 O
|
| 302 |
+
ATOM 301 CG GLU A 41 11.244 12.796 17.550 1.00 0.00 C
|
| 303 |
+
ATOM 302 CD GLU A 41 10.425 12.726 18.829 1.00 0.00 C
|
| 304 |
+
ATOM 303 OE1 GLU A 41 10.990 12.941 19.925 1.00 0.00 O
|
| 305 |
+
ATOM 304 OE2 GLU A 41 9.207 12.451 18.734 1.00 0.00 O
|
| 306 |
+
ATOM 305 N ALA A 42 12.930 16.845 18.807 1.00 0.00 N
|
| 307 |
+
ATOM 306 CA ALA A 42 13.803 17.992 19.042 1.00 0.00 C
|
| 308 |
+
ATOM 307 C ALA A 42 15.270 17.607 18.881 1.00 0.00 C
|
| 309 |
+
ATOM 308 CB ALA A 42 13.557 18.571 20.434 1.00 0.00 C
|
| 310 |
+
ATOM 309 O ALA A 42 16.089 18.424 18.451 1.00 0.00 O
|
| 311 |
+
ATOM 310 N GLY A 43 15.707 16.457 19.179 1.00 0.00 N
|
| 312 |
+
ATOM 311 CA GLY A 43 17.110 16.075 19.165 1.00 0.00 C
|
| 313 |
+
ATOM 312 C GLY A 43 17.798 16.376 17.846 1.00 0.00 C
|
| 314 |
+
ATOM 313 O GLY A 43 17.412 15.843 16.804 1.00 0.00 O
|
| 315 |
+
ATOM 314 N GLY A 44 18.718 17.236 17.908 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA GLY A 44 19.533 17.566 16.751 1.00 0.00 C
|
| 317 |
+
ATOM 316 C GLY A 44 18.721 18.072 15.573 1.00 0.00 C
|
| 318 |
+
ATOM 317 O GLY A 44 19.175 18.014 14.429 1.00 0.00 O
|
| 319 |
+
ATOM 318 N LEU A 45 17.606 18.577 15.746 1.00 0.00 N
|
| 320 |
+
ATOM 319 CA LEU A 45 16.658 18.947 14.701 1.00 0.00 C
|
| 321 |
+
ATOM 320 C LEU A 45 17.252 20.006 13.778 1.00 0.00 C
|
| 322 |
+
ATOM 321 CB LEU A 45 15.356 19.463 15.317 1.00 0.00 C
|
| 323 |
+
ATOM 322 O LEU A 45 16.990 20.002 12.573 1.00 0.00 O
|
| 324 |
+
ATOM 323 CG LEU A 45 14.261 19.884 14.335 1.00 0.00 C
|
| 325 |
+
ATOM 324 CD1 LEU A 45 13.814 18.692 13.495 1.00 0.00 C
|
| 326 |
+
ATOM 325 CD2 LEU A 45 13.079 20.494 15.080 1.00 0.00 C
|
| 327 |
+
ATOM 326 N PHE A 46 18.080 20.834 14.285 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA PHE A 46 18.597 21.952 13.504 1.00 0.00 C
|
| 329 |
+
ATOM 328 C PHE A 46 19.853 21.546 12.743 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB PHE A 46 18.898 23.149 14.412 1.00 0.00 C
|
| 331 |
+
ATOM 330 O PHE A 46 20.315 22.275 11.864 1.00 0.00 O
|
| 332 |
+
ATOM 331 CG PHE A 46 17.667 23.816 14.965 1.00 0.00 C
|
| 333 |
+
ATOM 332 CD1 PHE A 46 16.409 23.261 14.765 1.00 0.00 C
|
| 334 |
+
ATOM 333 CD2 PHE A 46 17.769 24.999 15.685 1.00 0.00 C
|
| 335 |
+
ATOM 334 CE1 PHE A 46 15.268 23.876 15.275 1.00 0.00 C
|
| 336 |
+
ATOM 335 CE2 PHE A 46 16.633 25.619 16.198 1.00 0.00 C
|
| 337 |
+
ATOM 336 CZ PHE A 46 15.384 25.057 15.991 1.00 0.00 C
|
| 338 |
+
ATOM 337 N GLU A 47 20.440 20.438 13.111 1.00 0.00 N
|
| 339 |
+
ATOM 338 CA GLU A 47 21.718 20.008 12.552 1.00 0.00 C
|
| 340 |
+
ATOM 339 C GLU A 47 21.601 19.733 11.055 1.00 0.00 C
|
| 341 |
+
ATOM 340 CB GLU A 47 22.231 18.761 13.277 1.00 0.00 C
|
| 342 |
+
ATOM 341 O GLU A 47 20.642 19.100 10.608 1.00 0.00 O
|
| 343 |
+
ATOM 342 CG GLU A 47 22.546 18.991 14.748 1.00 0.00 C
|
| 344 |
+
ATOM 343 CD GLU A 47 23.053 17.745 15.455 1.00 0.00 C
|
| 345 |
+
ATOM 344 OE1 GLU A 47 23.304 16.722 14.777 1.00 0.00 O
|
| 346 |
+
ATOM 345 OE2 GLU A 47 23.200 17.791 16.697 1.00 0.00 O
|
| 347 |
+
ATOM 346 N GLY A 48 22.589 20.315 10.311 1.00 0.00 N
|
| 348 |
+
ATOM 347 CA GLY A 48 22.654 20.071 8.879 1.00 0.00 C
|
| 349 |
+
ATOM 348 C GLY A 48 21.926 21.122 8.061 1.00 0.00 C
|
| 350 |
+
ATOM 349 O GLY A 48 21.952 21.086 6.830 1.00 0.00 O
|
| 351 |
+
ATOM 350 N PHE A 49 21.252 22.038 8.788 1.00 0.00 N
|
| 352 |
+
ATOM 351 CA PHE A 49 20.544 23.096 8.077 1.00 0.00 C
|
| 353 |
+
ATOM 352 C PHE A 49 21.290 24.419 8.191 1.00 0.00 C
|
| 354 |
+
ATOM 353 CB PHE A 49 19.119 23.248 8.618 1.00 0.00 C
|
| 355 |
+
ATOM 354 O PHE A 49 21.850 24.734 9.244 1.00 0.00 O
|
| 356 |
+
ATOM 355 CG PHE A 49 18.243 22.051 8.366 1.00 0.00 C
|
| 357 |
+
ATOM 356 CD1 PHE A 49 17.651 21.853 7.125 1.00 0.00 C
|
| 358 |
+
ATOM 357 CD2 PHE A 49 18.010 21.122 9.372 1.00 0.00 C
|
| 359 |
+
ATOM 358 CE1 PHE A 49 16.840 20.746 6.889 1.00 0.00 C
|
| 360 |
+
ATOM 359 CE2 PHE A 49 17.201 20.013 9.144 1.00 0.00 C
|
| 361 |
+
ATOM 360 CZ PHE A 49 16.616 19.827 7.903 1.00 0.00 C
|
| 362 |
+
ATOM 361 N ASP A 50 21.264 25.246 7.113 1.00 0.00 N
|
| 363 |
+
ATOM 362 CA ASP A 50 21.885 26.566 7.057 1.00 0.00 C
|
| 364 |
+
ATOM 363 C ASP A 50 20.965 27.632 7.648 1.00 0.00 C
|
| 365 |
+
ATOM 364 CB ASP A 50 22.250 26.927 5.616 1.00 0.00 C
|
| 366 |
+
ATOM 365 O ASP A 50 21.434 28.663 8.135 1.00 0.00 O
|
| 367 |
+
ATOM 366 CG ASP A 50 23.190 25.923 4.972 1.00 0.00 C
|
| 368 |
+
ATOM 367 OD1 ASP A 50 24.329 25.754 5.459 1.00 0.00 O
|
| 369 |
+
ATOM 368 OD2 ASP A 50 22.789 25.295 3.968 1.00 0.00 O
|
| 370 |
+
ATOM 369 N LEU A 51 19.707 27.408 7.585 1.00 0.00 N
|
| 371 |
+
ATOM 370 CA LEU A 51 18.654 28.314 8.030 1.00 0.00 C
|
| 372 |
+
ATOM 371 C LEU A 51 17.490 27.536 8.638 1.00 0.00 C
|
| 373 |
+
ATOM 372 CB LEU A 51 18.156 29.172 6.865 1.00 0.00 C
|
| 374 |
+
ATOM 373 O LEU A 51 17.061 26.521 8.085 1.00 0.00 O
|
| 375 |
+
ATOM 374 CG LEU A 51 16.958 30.079 7.153 1.00 0.00 C
|
| 376 |
+
ATOM 375 CD1 LEU A 51 17.317 31.108 8.221 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD2 LEU A 51 16.488 30.767 5.876 1.00 0.00 C
|
| 378 |
+
ATOM 377 N VAL A 52 17.036 28.038 9.783 1.00 0.00 N
|
| 379 |
+
ATOM 378 CA VAL A 52 15.897 27.420 10.455 1.00 0.00 C
|
| 380 |
+
ATOM 379 C VAL A 52 14.820 28.471 10.718 1.00 0.00 C
|
| 381 |
+
ATOM 380 CB VAL A 52 16.318 26.746 11.779 1.00 0.00 C
|
| 382 |
+
ATOM 381 O VAL A 52 15.104 29.534 11.277 1.00 0.00 O
|
| 383 |
+
ATOM 382 CG1 VAL A 52 15.107 26.134 12.482 1.00 0.00 C
|
| 384 |
+
ATOM 383 CG2 VAL A 52 17.384 25.682 11.520 1.00 0.00 C
|
| 385 |
+
ATOM 384 N LEU A 53 13.607 28.183 10.319 1.00 0.00 N
|
| 386 |
+
ATOM 385 CA LEU A 53 12.450 29.043 10.538 1.00 0.00 C
|
| 387 |
+
ATOM 386 C LEU A 53 11.399 28.334 11.386 1.00 0.00 C
|
| 388 |
+
ATOM 387 CB LEU A 53 11.840 29.471 9.201 1.00 0.00 C
|
| 389 |
+
ATOM 388 O LEU A 53 10.991 27.215 11.068 1.00 0.00 O
|
| 390 |
+
ATOM 389 CG LEU A 53 12.806 30.059 8.172 1.00 0.00 C
|
| 391 |
+
ATOM 390 CD1 LEU A 53 12.089 30.300 6.848 1.00 0.00 C
|
| 392 |
+
ATOM 391 CD2 LEU A 53 13.424 31.352 8.694 1.00 0.00 C
|
| 393 |
+
ATOM 392 N LEU A 54 10.988 29.003 12.406 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA LEU A 54 9.972 28.443 13.291 1.00 0.00 C
|
| 395 |
+
ATOM 394 C LEU A 54 8.707 29.295 13.272 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB LEU A 54 10.508 28.336 14.721 1.00 0.00 C
|
| 397 |
+
ATOM 396 O LEU A 54 8.766 30.507 13.489 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG LEU A 54 11.753 27.469 14.915 1.00 0.00 C
|
| 399 |
+
ATOM 398 CD1 LEU A 54 12.126 27.400 16.393 1.00 0.00 C
|
| 400 |
+
ATOM 399 CD2 LEU A 54 11.525 26.071 14.350 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLY A 55 7.606 28.651 13.025 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLY A 55 6.314 29.317 12.972 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLY A 55 5.328 28.791 13.998 1.00 0.00 C
|
| 404 |
+
ATOM 403 O GLY A 55 5.134 27.579 14.117 1.00 0.00 O
|
| 405 |
+
ATOM 404 N CYS A 56 4.682 29.670 14.681 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA CYS A 56 3.712 29.223 15.676 1.00 0.00 C
|
| 407 |
+
ATOM 406 C CYS A 56 2.604 30.254 15.857 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB CYS A 56 4.400 28.961 17.015 1.00 0.00 C
|
| 409 |
+
ATOM 408 O CYS A 56 2.876 31.423 16.131 1.00 0.00 O
|
| 410 |
+
ATOM 409 SG CYS A 56 3.316 28.228 18.259 1.00 0.00 S
|
| 411 |
+
ATOM 410 N SER A 57 1.378 29.849 15.731 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA SER A 57 0.269 30.749 16.029 1.00 0.00 C
|
| 413 |
+
ATOM 412 C SER A 57 0.133 30.981 17.530 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB SER A 57 -1.040 30.188 15.472 1.00 0.00 C
|
| 415 |
+
ATOM 414 O SER A 57 0.589 30.165 18.334 1.00 0.00 O
|
| 416 |
+
ATOM 415 OG SER A 57 -1.278 28.880 15.963 1.00 0.00 O
|
| 417 |
+
ATOM 416 N THR A 58 -0.412 32.087 17.864 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA THR A 58 -0.657 32.441 19.257 1.00 0.00 C
|
| 419 |
+
ATOM 418 C THR A 58 -2.134 32.276 19.606 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB THR A 58 -0.217 33.887 19.552 1.00 0.00 C
|
| 421 |
+
ATOM 420 O THR A 58 -3.005 32.776 18.891 1.00 0.00 O
|
| 422 |
+
ATOM 421 CG2 THR A 58 -0.417 34.234 21.024 1.00 0.00 C
|
| 423 |
+
ATOM 422 OG1 THR A 58 1.170 34.033 19.223 1.00 0.00 O
|
| 424 |
+
ATOM 423 N TRP A 59 -2.266 31.537 20.531 1.00 0.00 N
|
| 425 |
+
ATOM 424 CA TRP A 59 -3.612 31.434 21.085 1.00 0.00 C
|
| 426 |
+
ATOM 425 C TRP A 59 -3.715 32.188 22.407 1.00 0.00 C
|
| 427 |
+
ATOM 426 CB TRP A 59 -4.000 29.967 21.289 1.00 0.00 C
|
| 428 |
+
ATOM 427 O TRP A 59 -2.736 32.291 23.149 1.00 0.00 O
|
| 429 |
+
ATOM 428 CG TRP A 59 -4.109 29.184 20.016 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD1 TRP A 59 -3.115 28.479 19.394 1.00 0.00 C
|
| 431 |
+
ATOM 430 CD2 TRP A 59 -5.278 29.029 19.206 1.00 0.00 C
|
| 432 |
+
ATOM 431 CE2 TRP A 59 -4.921 28.217 18.107 1.00 0.00 C
|
| 433 |
+
ATOM 432 CE3 TRP A 59 -6.595 29.498 19.304 1.00 0.00 C
|
| 434 |
+
ATOM 433 NE1 TRP A 59 -3.598 27.896 18.245 1.00 0.00 N
|
| 435 |
+
ATOM 434 CH2 TRP A 59 -7.117 28.336 17.232 1.00 0.00 C
|
| 436 |
+
ATOM 435 CZ2 TRP A 59 -5.836 27.863 17.112 1.00 0.00 C
|
| 437 |
+
ATOM 436 CZ3 TRP A 59 -7.504 29.146 18.312 1.00 0.00 C
|
| 438 |
+
ATOM 437 N ASN A 60 -4.432 33.107 22.418 1.00 0.00 N
|
| 439 |
+
ATOM 438 CA ASN A 60 -4.600 33.937 23.607 1.00 0.00 C
|
| 440 |
+
ATOM 439 C ASN A 60 -5.672 33.376 24.537 1.00 0.00 C
|
| 441 |
+
ATOM 440 CB ASN A 60 -4.939 35.377 23.213 1.00 0.00 C
|
| 442 |
+
ATOM 441 O ASN A 60 -6.775 33.050 24.093 1.00 0.00 O
|
| 443 |
+
ATOM 442 CG ASN A 60 -4.651 36.369 24.322 1.00 0.00 C
|
| 444 |
+
ATOM 443 ND2 ASN A 60 -4.671 37.654 23.989 1.00 0.00 N
|
| 445 |
+
ATOM 444 OD1 ASN A 60 -4.410 35.984 25.469 1.00 0.00 O
|
| 446 |
+
ATOM 445 N ASP A 61 -5.184 33.080 25.796 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA ASP A 61 -6.001 33.060 27.004 1.00 0.00 C
|
| 448 |
+
ATOM 447 C ASP A 61 -5.521 34.104 28.010 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB ASP A 61 -5.982 31.669 27.641 1.00 0.00 C
|
| 450 |
+
ATOM 449 O ASP A 61 -5.145 35.214 27.629 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG ASP A 61 -7.057 31.486 28.700 1.00 0.00 C
|
| 452 |
+
ATOM 451 OD1 ASP A 61 -7.803 32.448 28.983 1.00 0.00 O
|
| 453 |
+
ATOM 452 OD2 ASP A 61 -7.155 30.372 29.258 1.00 0.00 O
|
| 454 |
+
ATOM 453 N ASP A 62 -5.465 33.810 29.186 1.00 0.00 N
|
| 455 |
+
ATOM 454 CA ASP A 62 -4.937 34.580 30.308 1.00 0.00 C
|
| 456 |
+
ATOM 455 C ASP A 62 -3.434 34.803 30.162 1.00 0.00 C
|
| 457 |
+
ATOM 456 CB ASP A 62 -5.239 33.873 31.631 1.00 0.00 C
|
| 458 |
+
ATOM 457 O ASP A 62 -2.842 35.587 30.908 1.00 0.00 O
|
| 459 |
+
ATOM 458 CG ASP A 62 -6.718 33.853 31.970 1.00 0.00 C
|
| 460 |
+
ATOM 459 OD1 ASP A 62 -7.479 34.686 31.431 1.00 0.00 O
|
| 461 |
+
ATOM 460 OD2 ASP A 62 -7.127 33.000 32.788 1.00 0.00 O
|
| 462 |
+
ATOM 461 N SER A 63 -2.805 34.186 29.096 1.00 0.00 N
|
| 463 |
+
ATOM 462 CA SER A 63 -1.357 34.249 28.928 1.00 0.00 C
|
| 464 |
+
ATOM 463 C SER A 63 -0.949 33.879 27.506 1.00 0.00 C
|
| 465 |
+
ATOM 464 CB SER A 63 -0.660 33.322 29.925 1.00 0.00 C
|
| 466 |
+
ATOM 465 O SER A 63 -1.803 33.606 26.660 1.00 0.00 O
|
| 467 |
+
ATOM 466 OG SER A 63 -0.892 31.963 29.595 1.00 0.00 O
|
| 468 |
+
ATOM 467 N ILE A 64 0.243 34.069 27.116 1.00 0.00 N
|
| 469 |
+
ATOM 468 CA ILE A 64 0.744 33.627 25.819 1.00 0.00 C
|
| 470 |
+
ATOM 469 C ILE A 64 0.651 32.106 25.721 1.00 0.00 C
|
| 471 |
+
ATOM 470 CB ILE A 64 2.199 34.090 25.586 1.00 0.00 C
|
| 472 |
+
ATOM 471 O ILE A 64 1.209 31.388 26.555 1.00 0.00 O
|
| 473 |
+
ATOM 472 CG1 ILE A 64 2.283 35.621 25.616 1.00 0.00 C
|
| 474 |
+
ATOM 473 CG2 ILE A 64 2.737 33.538 24.263 1.00 0.00 C
|
| 475 |
+
ATOM 474 CD1 ILE A 64 3.702 36.161 25.730 1.00 0.00 C
|
| 476 |
+
ATOM 475 N GLU A 65 -0.050 31.717 24.695 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA GLU A 65 -0.127 30.273 24.495 1.00 0.00 C
|
| 478 |
+
ATOM 477 C GLU A 65 0.334 29.884 23.093 1.00 0.00 C
|
| 479 |
+
ATOM 478 CB GLU A 65 -1.553 29.770 24.738 1.00 0.00 C
|
| 480 |
+
ATOM 479 O GLU A 65 -0.185 30.396 22.099 1.00 0.00 O
|
| 481 |
+
ATOM 480 CG GLU A 65 -2.006 29.881 26.186 1.00 0.00 C
|
| 482 |
+
ATOM 481 CD GLU A 65 -3.389 29.298 26.429 1.00 0.00 C
|
| 483 |
+
ATOM 482 OE1 GLU A 65 -4.022 28.813 25.463 1.00 0.00 O
|
| 484 |
+
ATOM 483 OE2 GLU A 65 -3.844 29.327 27.594 1.00 0.00 O
|
| 485 |
+
ATOM 484 N LEU A 66 1.229 29.092 23.132 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA LEU A 66 1.686 28.485 21.887 1.00 0.00 C
|
| 487 |
+
ATOM 486 C LEU A 66 0.687 27.443 21.391 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB LEU A 66 3.062 27.841 22.077 1.00 0.00 C
|
| 489 |
+
ATOM 488 O LEU A 66 -0.103 26.913 22.175 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG LEU A 66 4.249 28.799 22.183 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD1 LEU A 66 4.348 29.367 23.594 1.00 0.00 C
|
| 492 |
+
ATOM 491 CD2 LEU A 66 5.543 28.091 21.794 1.00 0.00 C
|
| 493 |
+
ATOM 492 N GLN A 67 0.621 27.282 20.057 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA GLN A 67 -0.149 26.187 19.479 1.00 0.00 C
|
| 495 |
+
ATOM 494 C GLN A 67 0.276 24.844 20.067 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB GLN A 67 0.003 26.166 17.958 1.00 0.00 C
|
| 497 |
+
ATOM 496 O GLN A 67 1.470 24.582 20.224 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG GLN A 67 -0.983 25.244 17.253 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD GLN A 67 -0.496 23.809 17.182 1.00 0.00 C
|
| 500 |
+
ATOM 499 NE2 GLN A 67 -1.432 22.867 17.126 1.00 0.00 N
|
| 501 |
+
ATOM 500 OE1 GLN A 67 0.711 23.548 17.177 1.00 0.00 O
|
| 502 |
+
ATOM 501 N ASP A 68 -0.678 23.988 20.392 1.00 0.00 N
|
| 503 |
+
ATOM 502 CA ASP A 68 -0.476 22.803 21.220 1.00 0.00 C
|
| 504 |
+
ATOM 503 C ASP A 68 0.605 21.899 20.631 1.00 0.00 C
|
| 505 |
+
ATOM 504 CB ASP A 68 -1.785 22.026 21.373 1.00 0.00 C
|
| 506 |
+
ATOM 505 O ASP A 68 1.437 21.360 21.364 1.00 0.00 O
|
| 507 |
+
ATOM 506 CG ASP A 68 -2.743 22.666 22.363 1.00 0.00 C
|
| 508 |
+
ATOM 507 OD1 ASP A 68 -2.331 23.587 23.101 1.00 0.00 O
|
| 509 |
+
ATOM 508 OD2 ASP A 68 -3.919 22.245 22.406 1.00 0.00 O
|
| 510 |
+
ATOM 509 N ASP A 69 0.631 21.734 19.429 1.00 0.00 N
|
| 511 |
+
ATOM 510 CA ASP A 69 1.561 20.797 18.805 1.00 0.00 C
|
| 512 |
+
ATOM 511 C ASP A 69 2.979 21.361 18.786 1.00 0.00 C
|
| 513 |
+
ATOM 512 CB ASP A 69 1.109 20.461 17.381 1.00 0.00 C
|
| 514 |
+
ATOM 513 O ASP A 69 3.936 20.640 18.494 1.00 0.00 O
|
| 515 |
+
ATOM 514 CG ASP A 69 -0.156 19.622 17.343 1.00 0.00 C
|
| 516 |
+
ATOM 515 OD1 ASP A 69 -0.429 18.886 18.315 1.00 0.00 O
|
| 517 |
+
ATOM 516 OD2 ASP A 69 -0.884 19.695 16.330 1.00 0.00 O
|
| 518 |
+
ATOM 517 N PHE A 70 3.083 22.641 19.026 1.00 0.00 N
|
| 519 |
+
ATOM 518 CA PHE A 70 4.407 23.252 19.015 1.00 0.00 C
|
| 520 |
+
ATOM 519 C PHE A 70 5.048 23.181 20.396 1.00 0.00 C
|
| 521 |
+
ATOM 520 CB PHE A 70 4.324 24.709 18.548 1.00 0.00 C
|
| 522 |
+
ATOM 521 O PHE A 70 6.273 23.240 20.520 1.00 0.00 O
|
| 523 |
+
ATOM 522 CG PHE A 70 5.622 25.250 18.011 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD1 PHE A 70 6.588 25.759 18.870 1.00 0.00 C
|
| 525 |
+
ATOM 524 CD2 PHE A 70 5.875 25.248 16.645 1.00 0.00 C
|
| 526 |
+
ATOM 525 CE1 PHE A 70 7.789 26.260 18.375 1.00 0.00 C
|
| 527 |
+
ATOM 526 CE2 PHE A 70 7.075 25.747 16.144 1.00 0.00 C
|
| 528 |
+
ATOM 527 CZ PHE A 70 8.029 26.253 17.010 1.00 0.00 C
|
| 529 |
+
ATOM 528 N ILE A 71 4.294 22.946 21.478 1.00 0.00 N
|
| 530 |
+
ATOM 529 CA ILE A 71 4.729 23.053 22.866 1.00 0.00 C
|
| 531 |
+
ATOM 530 C ILE A 71 5.838 22.039 23.139 1.00 0.00 C
|
| 532 |
+
ATOM 531 CB ILE A 71 3.553 22.839 23.846 1.00 0.00 C
|
| 533 |
+
ATOM 532 O ILE A 71 6.860 22.375 23.741 1.00 0.00 O
|
| 534 |
+
ATOM 533 CG1 ILE A 71 2.578 24.020 23.778 1.00 0.00 C
|
| 535 |
+
ATOM 534 CG2 ILE A 71 4.071 22.636 25.273 1.00 0.00 C
|
| 536 |
+
ATOM 535 CD1 ILE A 71 1.299 23.814 24.577 1.00 0.00 C
|
| 537 |
+
ATOM 536 N PRO A 72 5.695 20.806 22.662 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA PRO A 72 6.789 19.873 22.938 1.00 0.00 C
|
| 539 |
+
ATOM 538 C PRO A 72 8.121 20.335 22.349 1.00 0.00 C
|
| 540 |
+
ATOM 539 CB PRO A 72 6.321 18.574 22.276 1.00 0.00 C
|
| 541 |
+
ATOM 540 O PRO A 72 9.165 20.199 22.993 1.00 0.00 O
|
| 542 |
+
ATOM 541 CG PRO A 72 4.829 18.637 22.326 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD PRO A 72 4.402 20.054 22.072 1.00 0.00 C
|
| 544 |
+
ATOM 543 N LEU A 73 8.139 20.807 21.108 1.00 0.00 N
|
| 545 |
+
ATOM 544 CA LEU A 73 9.359 21.358 20.526 1.00 0.00 C
|
| 546 |
+
ATOM 545 C LEU A 73 9.855 22.554 21.332 1.00 0.00 C
|
| 547 |
+
ATOM 546 CB LEU A 73 9.118 21.773 19.072 1.00 0.00 C
|
| 548 |
+
ATOM 547 O LEU A 73 11.041 22.642 21.653 1.00 0.00 O
|
| 549 |
+
ATOM 548 CG LEU A 73 10.288 22.451 18.358 1.00 0.00 C
|
| 550 |
+
ATOM 549 CD1 LEU A 73 11.490 21.513 18.302 1.00 0.00 C
|
| 551 |
+
ATOM 550 CD2 LEU A 73 9.878 22.887 16.955 1.00 0.00 C
|
| 552 |
+
ATOM 551 N PHE A 74 8.971 23.468 21.714 1.00 0.00 N
|
| 553 |
+
ATOM 552 CA PHE A 74 9.350 24.639 22.496 1.00 0.00 C
|
| 554 |
+
ATOM 553 C PHE A 74 10.028 24.226 23.797 1.00 0.00 C
|
| 555 |
+
ATOM 554 CB PHE A 74 8.125 25.508 22.796 1.00 0.00 C
|
| 556 |
+
ATOM 555 O PHE A 74 11.076 24.766 24.156 1.00 0.00 O
|
| 557 |
+
ATOM 556 CG PHE A 74 8.426 26.707 23.654 1.00 0.00 C
|
| 558 |
+
ATOM 557 CD1 PHE A 74 8.967 27.859 23.098 1.00 0.00 C
|
| 559 |
+
ATOM 558 CD2 PHE A 74 8.166 26.682 25.018 1.00 0.00 C
|
| 560 |
+
ATOM 559 CE1 PHE A 74 9.246 28.970 23.890 1.00 0.00 C
|
| 561 |
+
ATOM 560 CE2 PHE A 74 8.442 27.787 25.816 1.00 0.00 C
|
| 562 |
+
ATOM 561 CZ PHE A 74 8.983 28.931 25.250 1.00 0.00 C
|
| 563 |
+
ATOM 562 N ASP A 75 9.484 23.210 24.444 1.00 0.00 N
|
| 564 |
+
ATOM 563 CA ASP A 75 9.973 22.754 25.741 1.00 0.00 C
|
| 565 |
+
ATOM 564 C ASP A 75 11.338 22.084 25.608 1.00 0.00 C
|
| 566 |
+
ATOM 565 CB ASP A 75 8.974 21.788 26.382 1.00 0.00 C
|
| 567 |
+
ATOM 566 O ASP A 75 12.070 21.955 26.591 1.00 0.00 O
|
| 568 |
+
ATOM 567 CG ASP A 75 7.722 22.481 26.891 1.00 0.00 C
|
| 569 |
+
ATOM 568 OD1 ASP A 75 7.720 23.725 27.012 1.00 0.00 O
|
| 570 |
+
ATOM 569 OD2 ASP A 75 6.729 21.777 27.176 1.00 0.00 O
|
| 571 |
+
ATOM 570 N SER A 76 11.664 21.725 24.417 1.00 0.00 N
|
| 572 |
+
ATOM 571 CA SER A 76 12.887 20.951 24.232 1.00 0.00 C
|
| 573 |
+
ATOM 572 C SER A 76 13.829 21.630 23.244 1.00 0.00 C
|
| 574 |
+
ATOM 573 CB SER A 76 12.560 19.538 23.749 1.00 0.00 C
|
| 575 |
+
ATOM 574 O SER A 76 14.671 20.973 22.628 1.00 0.00 O
|
| 576 |
+
ATOM 575 OG SER A 76 11.782 18.843 24.708 1.00 0.00 O
|
| 577 |
+
ATOM 576 N LEU A 77 13.665 22.891 23.029 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA LEU A 77 14.482 23.596 22.047 1.00 0.00 C
|
| 579 |
+
ATOM 578 C LEU A 77 15.966 23.445 22.366 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB LEU A 77 14.107 25.079 22.002 1.00 0.00 C
|
| 581 |
+
ATOM 580 O LEU A 77 16.806 23.478 21.464 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG LEU A 77 12.898 25.446 21.138 1.00 0.00 C
|
| 583 |
+
ATOM 582 CD1 LEU A 77 12.553 26.921 21.309 1.00 0.00 C
|
| 584 |
+
ATOM 583 CD2 LEU A 77 13.170 25.121 19.673 1.00 0.00 C
|
| 585 |
+
ATOM 584 N GLU A 78 16.342 23.264 23.610 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA GLU A 78 17.736 23.113 24.017 1.00 0.00 C
|
| 587 |
+
ATOM 586 C GLU A 78 18.350 21.847 23.424 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB GLU A 78 17.853 23.089 25.543 1.00 0.00 C
|
| 589 |
+
ATOM 588 O GLU A 78 19.574 21.712 23.368 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG GLU A 78 17.151 21.906 26.194 1.00 0.00 C
|
| 591 |
+
ATOM 590 CD GLU A 78 15.691 22.181 26.521 1.00 0.00 C
|
| 592 |
+
ATOM 591 OE1 GLU A 78 15.113 23.137 25.958 1.00 0.00 O
|
| 593 |
+
ATOM 592 OE2 GLU A 78 15.122 21.433 27.347 1.00 0.00 O
|
| 594 |
+
ATOM 593 N GLU A 79 17.542 20.926 22.922 1.00 0.00 N
|
| 595 |
+
ATOM 594 CA GLU A 79 18.012 19.658 22.372 1.00 0.00 C
|
| 596 |
+
ATOM 595 C GLU A 79 18.215 19.755 20.862 1.00 0.00 C
|
| 597 |
+
ATOM 596 CB GLU A 79 17.028 18.532 22.698 1.00 0.00 C
|
| 598 |
+
ATOM 597 O GLU A 79 18.703 18.813 20.234 1.00 0.00 O
|
| 599 |
+
ATOM 598 CG GLU A 79 16.841 18.291 24.189 1.00 0.00 C
|
| 600 |
+
ATOM 599 CD GLU A 79 15.756 17.274 24.501 1.00 0.00 C
|
| 601 |
+
ATOM 600 OE1 GLU A 79 15.294 16.574 23.571 1.00 0.00 O
|
| 602 |
+
ATOM 601 OE2 GLU A 79 15.364 17.175 25.686 1.00 0.00 O
|
| 603 |
+
ATOM 602 N THR A 80 17.901 20.863 20.216 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA THR A 80 17.769 20.934 18.765 1.00 0.00 C
|
| 605 |
+
ATOM 604 C THR A 80 19.127 21.170 18.110 1.00 0.00 C
|
| 606 |
+
ATOM 605 CB THR A 80 16.794 22.049 18.346 1.00 0.00 C
|
| 607 |
+
ATOM 606 O THR A 80 19.279 20.988 16.900 1.00 0.00 O
|
| 608 |
+
ATOM 607 CG2 THR A 80 15.386 21.770 18.863 1.00 0.00 C
|
| 609 |
+
ATOM 608 OG1 THR A 80 17.248 23.299 18.879 1.00 0.00 O
|
| 610 |
+
ATOM 609 N GLY A 81 20.151 21.653 18.910 1.00 0.00 N
|
| 611 |
+
ATOM 610 CA GLY A 81 21.393 22.145 18.334 1.00 0.00 C
|
| 612 |
+
ATOM 611 C GLY A 81 21.304 23.584 17.863 1.00 0.00 C
|
| 613 |
+
ATOM 612 O GLY A 81 21.887 23.944 16.839 1.00 0.00 O
|
| 614 |
+
ATOM 613 N ALA A 82 20.591 24.397 18.556 1.00 0.00 N
|
| 615 |
+
ATOM 614 CA ALA A 82 20.281 25.769 18.160 1.00 0.00 C
|
| 616 |
+
ATOM 615 C ALA A 82 21.519 26.657 18.247 1.00 0.00 C
|
| 617 |
+
ATOM 616 CB ALA A 82 19.162 26.334 19.030 1.00 0.00 C
|
| 618 |
+
ATOM 617 O ALA A 82 21.604 27.681 17.565 1.00 0.00 O
|
| 619 |
+
ATOM 618 N GLN A 83 22.450 26.417 19.047 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA GLN A 83 23.600 27.290 19.259 1.00 0.00 C
|
| 621 |
+
ATOM 620 C GLN A 83 24.292 27.619 17.939 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB GLN A 83 24.593 26.646 20.226 1.00 0.00 C
|
| 623 |
+
ATOM 622 O GLN A 83 24.662 26.716 17.184 1.00 0.00 O
|
| 624 |
+
ATOM 623 CG GLN A 83 25.765 27.546 20.595 1.00 0.00 C
|
| 625 |
+
ATOM 624 CD GLN A 83 26.605 26.983 21.726 1.00 0.00 C
|
| 626 |
+
ATOM 625 NE2 GLN A 83 27.528 27.789 22.237 1.00 0.00 N
|
| 627 |
+
ATOM 626 OE1 GLN A 83 26.425 25.831 22.137 1.00 0.00 O
|
| 628 |
+
ATOM 627 N GLY A 84 24.443 28.931 17.683 1.00 0.00 N
|
| 629 |
+
ATOM 628 CA GLY A 84 25.174 29.394 16.515 1.00 0.00 C
|
| 630 |
+
ATOM 629 C GLY A 84 24.384 29.262 15.227 1.00 0.00 C
|
| 631 |
+
ATOM 630 O GLY A 84 24.859 29.655 14.158 1.00 0.00 O
|
| 632 |
+
ATOM 631 N ARG A 85 23.195 28.703 15.322 1.00 0.00 N
|
| 633 |
+
ATOM 632 CA ARG A 85 22.388 28.527 14.118 1.00 0.00 C
|
| 634 |
+
ATOM 633 C ARG A 85 21.674 29.821 13.743 1.00 0.00 C
|
| 635 |
+
ATOM 634 CB ARG A 85 21.366 27.404 14.315 1.00 0.00 C
|
| 636 |
+
ATOM 635 O ARG A 85 21.306 30.608 14.618 1.00 0.00 O
|
| 637 |
+
ATOM 636 CG ARG A 85 21.991 26.035 14.534 1.00 0.00 C
|
| 638 |
+
ATOM 637 CD ARG A 85 22.784 25.576 13.318 1.00 0.00 C
|
| 639 |
+
ATOM 638 NE ARG A 85 23.329 24.234 13.505 1.00 0.00 N
|
| 640 |
+
ATOM 639 NH1 ARG A 85 24.386 24.153 11.452 1.00 0.00 N
|
| 641 |
+
ATOM 640 NH2 ARG A 85 24.519 22.370 12.887 1.00 0.00 N
|
| 642 |
+
ATOM 641 CZ ARG A 85 24.077 23.589 12.614 1.00 0.00 C
|
| 643 |
+
ATOM 642 N LYS A 86 21.494 30.028 12.485 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA LYS A 86 20.710 31.141 11.957 1.00 0.00 C
|
| 645 |
+
ATOM 644 C LYS A 86 19.220 30.809 11.953 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB LYS A 86 21.170 31.499 10.543 1.00 0.00 C
|
| 647 |
+
ATOM 646 O LYS A 86 18.791 29.860 11.293 1.00 0.00 O
|
| 648 |
+
ATOM 647 CG LYS A 86 22.591 32.038 10.474 1.00 0.00 C
|
| 649 |
+
ATOM 648 CD LYS A 86 22.992 32.372 9.042 1.00 0.00 C
|
| 650 |
+
ATOM 649 CE LYS A 86 24.413 32.916 8.971 1.00 0.00 C
|
| 651 |
+
ATOM 650 NZ LYS A 86 24.827 33.201 7.565 1.00 0.00 N
|
| 652 |
+
ATOM 651 N VAL A 87 18.484 31.648 12.660 1.00 0.00 N
|
| 653 |
+
ATOM 652 CA VAL A 87 17.076 31.316 12.854 1.00 0.00 C
|
| 654 |
+
ATOM 653 C VAL A 87 16.219 32.563 12.649 1.00 0.00 C
|
| 655 |
+
ATOM 654 CB VAL A 87 16.822 30.719 14.257 1.00 0.00 C
|
| 656 |
+
ATOM 655 O VAL A 87 16.688 33.686 12.843 1.00 0.00 O
|
| 657 |
+
ATOM 656 CG1 VAL A 87 17.702 29.492 14.488 1.00 0.00 C
|
| 658 |
+
ATOM 657 CG2 VAL A 87 17.070 31.770 15.336 1.00 0.00 C
|
| 659 |
+
ATOM 658 N ALA A 88 15.024 32.421 12.255 1.00 0.00 N
|
| 660 |
+
ATOM 659 CA ALA A 88 13.970 33.433 12.239 1.00 0.00 C
|
| 661 |
+
ATOM 660 C ALA A 88 12.620 32.824 12.606 1.00 0.00 C
|
| 662 |
+
ATOM 661 CB ALA A 88 13.894 34.100 10.868 1.00 0.00 C
|
| 663 |
+
ATOM 662 O ALA A 88 12.422 31.614 12.475 1.00 0.00 O
|
| 664 |
+
ATOM 663 N CYS A 89 11.719 33.628 13.067 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA CYS A 89 10.435 33.134 13.552 1.00 0.00 C
|
| 666 |
+
ATOM 665 C CYS A 89 9.280 33.860 12.874 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB CYS A 89 10.335 33.301 15.068 1.00 0.00 C
|
| 668 |
+
ATOM 667 O CYS A 89 9.434 34.996 12.422 1.00 0.00 O
|
| 669 |
+
ATOM 668 SG CYS A 89 11.624 32.427 15.983 1.00 0.00 S
|
| 670 |
+
ATOM 669 N PHE A 90 8.169 33.230 12.787 1.00 0.00 N
|
| 671 |
+
ATOM 670 CA PHE A 90 6.949 33.839 12.271 1.00 0.00 C
|
| 672 |
+
ATOM 671 C PHE A 90 5.721 33.274 12.974 1.00 0.00 C
|
| 673 |
+
ATOM 672 CB PHE A 90 6.835 33.621 10.759 1.00 0.00 C
|
| 674 |
+
ATOM 673 O PHE A 90 5.780 32.192 13.563 1.00 0.00 O
|
| 675 |
+
ATOM 674 CG PHE A 90 6.734 32.173 10.361 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD1 PHE A 90 7.879 31.416 10.141 1.00 0.00 C
|
| 677 |
+
ATOM 676 CD2 PHE A 90 5.493 31.567 10.208 1.00 0.00 C
|
| 678 |
+
ATOM 677 CE1 PHE A 90 7.788 30.076 9.773 1.00 0.00 C
|
| 679 |
+
ATOM 678 CE2 PHE A 90 5.396 30.228 9.840 1.00 0.00 C
|
| 680 |
+
ATOM 679 CZ PHE A 90 6.544 29.485 9.622 1.00 0.00 C
|
| 681 |
+
ATOM 680 N GLY A 91 4.620 34.025 12.960 1.00 0.00 N
|
| 682 |
+
ATOM 681 CA GLY A 91 3.391 33.579 13.600 1.00 0.00 C
|
| 683 |
+
ATOM 682 C GLY A 91 2.165 34.339 13.131 1.00 0.00 C
|
| 684 |
+
ATOM 683 O GLY A 91 2.283 35.411 12.534 1.00 0.00 O
|
| 685 |
+
ATOM 684 N CYS A 92 1.097 33.769 13.367 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA CYS A 92 -0.216 34.352 13.117 1.00 0.00 C
|
| 687 |
+
ATOM 686 C CYS A 92 -0.962 34.596 14.424 1.00 0.00 C
|
| 688 |
+
ATOM 687 CB CYS A 92 -1.043 33.442 12.211 1.00 0.00 C
|
| 689 |
+
ATOM 688 O CYS A 92 -0.836 33.817 15.370 1.00 0.00 O
|
| 690 |
+
ATOM 689 SG CYS A 92 -0.296 33.151 10.592 1.00 0.00 S
|
| 691 |
+
ATOM 690 N GLY A 93 -1.609 35.648 14.462 1.00 0.00 N
|
| 692 |
+
ATOM 691 CA GLY A 93 -2.383 35.996 15.642 1.00 0.00 C
|
| 693 |
+
ATOM 692 C GLY A 93 -3.513 36.965 15.350 1.00 0.00 C
|
| 694 |
+
ATOM 693 O GLY A 93 -3.838 37.215 14.187 1.00 0.00 O
|
| 695 |
+
ATOM 694 N ASP A 94 -4.213 37.341 16.297 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA ASP A 94 -5.308 38.305 16.277 1.00 0.00 C
|
| 697 |
+
ATOM 696 C ASP A 94 -5.002 39.503 17.173 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB ASP A 94 -6.616 37.641 16.713 1.00 0.00 C
|
| 699 |
+
ATOM 698 O ASP A 94 -4.854 39.353 18.388 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG ASP A 94 -7.821 38.553 16.564 1.00 0.00 C
|
| 701 |
+
ATOM 700 OD1 ASP A 94 -7.649 39.790 16.516 1.00 0.00 O
|
| 702 |
+
ATOM 701 OD2 ASP A 94 -8.954 38.029 16.499 1.00 0.00 O
|
| 703 |
+
ATOM 702 N SER A 95 -4.962 40.686 16.614 1.00 0.00 N
|
| 704 |
+
ATOM 703 CA SER A 95 -4.485 41.879 17.307 1.00 0.00 C
|
| 705 |
+
ATOM 704 C SER A 95 -5.496 42.357 18.344 1.00 0.00 C
|
| 706 |
+
ATOM 705 CB SER A 95 -4.199 43.001 16.308 1.00 0.00 C
|
| 707 |
+
ATOM 706 O SER A 95 -5.190 43.225 19.164 1.00 0.00 O
|
| 708 |
+
ATOM 707 OG SER A 95 -5.368 43.337 15.581 1.00 0.00 O
|
| 709 |
+
ATOM 708 N SER A 96 -6.624 41.886 18.276 1.00 0.00 N
|
| 710 |
+
ATOM 709 CA SER A 96 -7.596 42.230 19.307 1.00 0.00 C
|
| 711 |
+
ATOM 710 C SER A 96 -7.220 41.612 20.649 1.00 0.00 C
|
| 712 |
+
ATOM 711 CB SER A 96 -8.996 41.771 18.900 1.00 0.00 C
|
| 713 |
+
ATOM 712 O SER A 96 -7.756 41.999 21.690 1.00 0.00 O
|
| 714 |
+
ATOM 713 OG SER A 96 -9.064 40.356 18.842 1.00 0.00 O
|
| 715 |
+
ATOM 714 N TYR A 97 -6.346 40.694 20.644 1.00 0.00 N
|
| 716 |
+
ATOM 715 CA TYR A 97 -5.881 40.069 21.877 1.00 0.00 C
|
| 717 |
+
ATOM 716 C TYR A 97 -4.630 40.764 22.402 1.00 0.00 C
|
| 718 |
+
ATOM 717 CB TYR A 97 -5.597 38.581 21.652 1.00 0.00 C
|
| 719 |
+
ATOM 718 O TYR A 97 -3.855 41.330 21.626 1.00 0.00 O
|
| 720 |
+
ATOM 719 CG TYR A 97 -6.832 37.767 21.351 1.00 0.00 C
|
| 721 |
+
ATOM 720 CD1 TYR A 97 -7.720 37.411 22.364 1.00 0.00 C
|
| 722 |
+
ATOM 721 CD2 TYR A 97 -7.112 37.351 20.054 1.00 0.00 C
|
| 723 |
+
ATOM 722 CE1 TYR A 97 -8.858 36.659 22.091 1.00 0.00 C
|
| 724 |
+
ATOM 723 CE2 TYR A 97 -8.247 36.599 19.770 1.00 0.00 C
|
| 725 |
+
ATOM 724 OH TYR A 97 -10.237 35.513 20.518 1.00 0.00 O
|
| 726 |
+
ATOM 725 CZ TYR A 97 -9.112 36.258 20.793 1.00 0.00 C
|
| 727 |
+
ATOM 726 N GLU A 98 -4.483 40.690 23.677 1.00 0.00 N
|
| 728 |
+
ATOM 727 CA GLU A 98 -3.430 41.421 24.375 1.00 0.00 C
|
| 729 |
+
ATOM 728 C GLU A 98 -2.046 40.965 23.919 1.00 0.00 C
|
| 730 |
+
ATOM 729 CB GLU A 98 -3.568 41.248 25.889 1.00 0.00 C
|
| 731 |
+
ATOM 730 O GLU A 98 -1.149 41.788 23.724 1.00 0.00 O
|
| 732 |
+
ATOM 731 CG GLU A 98 -2.520 42.005 26.693 1.00 0.00 C
|
| 733 |
+
ATOM 732 CD GLU A 98 -2.729 41.904 28.196 1.00 0.00 C
|
| 734 |
+
ATOM 733 OE1 GLU A 98 -3.669 41.202 28.633 1.00 0.00 O
|
| 735 |
+
ATOM 734 OE2 GLU A 98 -1.946 42.534 28.942 1.00 0.00 O
|
| 736 |
+
ATOM 735 N TYR A 99 -1.815 39.710 23.740 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA TYR A 99 -0.492 39.209 23.384 1.00 0.00 C
|
| 738 |
+
ATOM 737 C TYR A 99 -0.437 38.807 21.915 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB TYR A 99 -0.114 38.015 24.267 1.00 0.00 C
|
| 740 |
+
ATOM 739 O TYR A 99 -0.152 37.651 21.592 1.00 0.00 O
|
| 741 |
+
ATOM 740 CG TYR A 99 -0.138 38.321 25.744 1.00 0.00 C
|
| 742 |
+
ATOM 741 CD1 TYR A 99 0.863 39.092 26.332 1.00 0.00 C
|
| 743 |
+
ATOM 742 CD2 TYR A 99 -1.159 37.840 26.556 1.00 0.00 C
|
| 744 |
+
ATOM 743 CE1 TYR A 99 0.846 39.375 27.694 1.00 0.00 C
|
| 745 |
+
ATOM 744 CE2 TYR A 99 -1.187 38.116 27.919 1.00 0.00 C
|
| 746 |
+
ATOM 745 OH TYR A 99 -0.204 39.161 29.826 1.00 0.00 O
|
| 747 |
+
ATOM 746 CZ TYR A 99 -0.182 38.885 28.478 1.00 0.00 C
|
| 748 |
+
ATOM 747 N PHE A 100 -0.623 39.754 21.061 1.00 0.00 N
|
| 749 |
+
ATOM 748 CA PHE A 100 -0.604 39.535 19.619 1.00 0.00 C
|
| 750 |
+
ATOM 749 C PHE A 100 0.708 38.889 19.187 1.00 0.00 C
|
| 751 |
+
ATOM 750 CB PHE A 100 -0.811 40.855 18.870 1.00 0.00 C
|
| 752 |
+
ATOM 751 O PHE A 100 1.778 39.480 19.346 1.00 0.00 O
|
| 753 |
+
ATOM 752 CG PHE A 100 -0.685 40.731 17.375 1.00 0.00 C
|
| 754 |
+
ATOM 753 CD1 PHE A 100 -1.563 39.931 16.655 1.00 0.00 C
|
| 755 |
+
ATOM 754 CD2 PHE A 100 0.312 41.414 16.691 1.00 0.00 C
|
| 756 |
+
ATOM 755 CE1 PHE A 100 -1.450 39.814 15.272 1.00 0.00 C
|
| 757 |
+
ATOM 756 CE2 PHE A 100 0.431 41.303 15.309 1.00 0.00 C
|
| 758 |
+
ATOM 757 CZ PHE A 100 -0.450 40.500 14.601 1.00 0.00 C
|
| 759 |
+
ATOM 758 N CYS A 101 0.663 37.675 18.737 1.00 0.00 N
|
| 760 |
+
ATOM 759 CA CYS A 101 1.788 36.874 18.264 1.00 0.00 C
|
| 761 |
+
ATOM 760 C CYS A 101 2.866 36.763 19.334 1.00 0.00 C
|
| 762 |
+
ATOM 761 CB CYS A 101 2.379 37.480 16.991 1.00 0.00 C
|
| 763 |
+
ATOM 762 O CYS A 101 4.058 36.752 19.021 1.00 0.00 O
|
| 764 |
+
ATOM 763 SG CYS A 101 1.312 37.316 15.543 1.00 0.00 S
|
| 765 |
+
ATOM 764 N GLY A 102 2.420 36.635 20.593 1.00 0.00 N
|
| 766 |
+
ATOM 765 CA GLY A 102 3.310 36.451 21.727 1.00 0.00 C
|
| 767 |
+
ATOM 766 C GLY A 102 4.147 35.188 21.630 1.00 0.00 C
|
| 768 |
+
ATOM 767 O GLY A 102 5.215 35.099 22.238 1.00 0.00 O
|
| 769 |
+
ATOM 768 N ALA A 103 3.664 34.200 20.865 1.00 0.00 N
|
| 770 |
+
ATOM 769 CA ALA A 103 4.438 32.984 20.633 1.00 0.00 C
|
| 771 |
+
ATOM 770 C ALA A 103 5.758 33.299 19.935 1.00 0.00 C
|
| 772 |
+
ATOM 771 CB ALA A 103 3.627 31.986 19.808 1.00 0.00 C
|
| 773 |
+
ATOM 772 O ALA A 103 6.792 32.709 20.255 1.00 0.00 O
|
| 774 |
+
ATOM 773 N VAL A 104 5.736 34.246 18.975 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA VAL A 104 6.949 34.640 18.264 1.00 0.00 C
|
| 776 |
+
ATOM 775 C VAL A 104 7.981 35.170 19.256 1.00 0.00 C
|
| 777 |
+
ATOM 776 CB VAL A 104 6.652 35.705 17.183 1.00 0.00 C
|
| 778 |
+
ATOM 777 O VAL A 104 9.141 34.752 19.237 1.00 0.00 O
|
| 779 |
+
ATOM 778 CG1 VAL A 104 7.950 36.223 16.567 1.00 0.00 C
|
| 780 |
+
ATOM 779 CG2 VAL A 104 5.738 35.128 16.104 1.00 0.00 C
|
| 781 |
+
ATOM 780 N ASP A 105 7.573 36.030 20.172 1.00 0.00 N
|
| 782 |
+
ATOM 781 CA ASP A 105 8.478 36.597 21.168 1.00 0.00 C
|
| 783 |
+
ATOM 782 C ASP A 105 9.045 35.510 22.076 1.00 0.00 C
|
| 784 |
+
ATOM 783 CB ASP A 105 7.757 37.658 22.003 1.00 0.00 C
|
| 785 |
+
ATOM 784 O ASP A 105 10.244 35.497 22.363 1.00 0.00 O
|
| 786 |
+
ATOM 785 CG ASP A 105 7.338 38.870 21.191 1.00 0.00 C
|
| 787 |
+
ATOM 786 OD1 ASP A 105 8.030 39.215 20.208 1.00 0.00 O
|
| 788 |
+
ATOM 787 OD2 ASP A 105 6.308 39.488 21.538 1.00 0.00 O
|
| 789 |
+
ATOM 788 N ALA A 106 8.191 34.636 22.523 1.00 0.00 N
|
| 790 |
+
ATOM 789 CA ALA A 106 8.614 33.576 23.436 1.00 0.00 C
|
| 791 |
+
ATOM 790 C ALA A 106 9.650 32.668 22.780 1.00 0.00 C
|
| 792 |
+
ATOM 791 CB ALA A 106 7.410 32.758 23.895 1.00 0.00 C
|
| 793 |
+
ATOM 792 O ALA A 106 10.653 32.310 23.402 1.00 0.00 O
|
| 794 |
+
ATOM 793 N ILE A 107 9.419 32.302 21.528 1.00 0.00 N
|
| 795 |
+
ATOM 794 CA ILE A 107 10.329 31.422 20.803 1.00 0.00 C
|
| 796 |
+
ATOM 795 C ILE A 107 11.652 32.140 20.551 1.00 0.00 C
|
| 797 |
+
ATOM 796 CB ILE A 107 9.713 30.948 19.467 1.00 0.00 C
|
| 798 |
+
ATOM 797 O ILE A 107 12.726 31.577 20.778 1.00 0.00 O
|
| 799 |
+
ATOM 798 CG1 ILE A 107 8.458 30.106 19.727 1.00 0.00 C
|
| 800 |
+
ATOM 799 CG2 ILE A 107 10.739 30.162 18.647 1.00 0.00 C
|
| 801 |
+
ATOM 800 CD1 ILE A 107 7.564 29.935 18.506 1.00 0.00 C
|
| 802 |
+
ATOM 801 N GLU A 108 11.608 33.359 20.108 1.00 0.00 N
|
| 803 |
+
ATOM 802 CA GLU A 108 12.831 34.117 19.855 1.00 0.00 C
|
| 804 |
+
ATOM 803 C GLU A 108 13.662 34.265 21.126 1.00 0.00 C
|
| 805 |
+
ATOM 804 CB GLU A 108 12.498 35.497 19.280 1.00 0.00 C
|
| 806 |
+
ATOM 805 O GLU A 108 14.885 34.118 21.095 1.00 0.00 O
|
| 807 |
+
ATOM 806 CG GLU A 108 12.043 35.465 17.828 1.00 0.00 C
|
| 808 |
+
ATOM 807 CD GLU A 108 11.851 36.849 17.229 1.00 0.00 C
|
| 809 |
+
ATOM 808 OE1 GLU A 108 11.792 37.838 17.993 1.00 0.00 O
|
| 810 |
+
ATOM 809 OE2 GLU A 108 11.758 36.944 15.984 1.00 0.00 O
|
| 811 |
+
ATOM 810 N GLU A 109 12.975 34.624 22.239 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA GLU A 109 13.688 34.769 23.505 1.00 0.00 C
|
| 813 |
+
ATOM 812 C GLU A 109 14.409 33.479 23.885 1.00 0.00 C
|
| 814 |
+
ATOM 813 CB GLU A 109 12.724 35.181 24.622 1.00 0.00 C
|
| 815 |
+
ATOM 814 O GLU A 109 15.579 33.506 24.271 1.00 0.00 O
|
| 816 |
+
ATOM 815 CG GLU A 109 13.403 35.427 25.960 1.00 0.00 C
|
| 817 |
+
ATOM 816 CD GLU A 109 12.432 35.826 27.060 1.00 0.00 C
|
| 818 |
+
ATOM 817 OE1 GLU A 109 11.227 36.003 26.772 1.00 0.00 O
|
| 819 |
+
ATOM 818 OE2 GLU A 109 12.881 35.964 28.220 1.00 0.00 O
|
| 820 |
+
ATOM 819 N LYS A 110 13.724 32.363 23.800 1.00 0.00 N
|
| 821 |
+
ATOM 820 CA LYS A 110 14.347 31.090 24.147 1.00 0.00 C
|
| 822 |
+
ATOM 821 C LYS A 110 15.509 30.773 23.210 1.00 0.00 C
|
| 823 |
+
ATOM 822 CB LYS A 110 13.318 29.959 24.106 1.00 0.00 C
|
| 824 |
+
ATOM 823 O LYS A 110 16.566 30.322 23.655 1.00 0.00 O
|
| 825 |
+
ATOM 824 CG LYS A 110 13.843 28.625 24.612 1.00 0.00 C
|
| 826 |
+
ATOM 825 CD LYS A 110 12.710 27.642 24.882 1.00 0.00 C
|
| 827 |
+
ATOM 826 CE LYS A 110 13.230 26.334 25.461 1.00 0.00 C
|
| 828 |
+
ATOM 827 NZ LYS A 110 12.114 25.410 25.829 1.00 0.00 N
|
| 829 |
+
ATOM 828 N LEU A 111 15.386 31.027 21.927 1.00 0.00 N
|
| 830 |
+
ATOM 829 CA LEU A 111 16.444 30.760 20.959 1.00 0.00 C
|
| 831 |
+
ATOM 830 C LEU A 111 17.660 31.642 21.226 1.00 0.00 C
|
| 832 |
+
ATOM 831 CB LEU A 111 15.937 30.987 19.533 1.00 0.00 C
|
| 833 |
+
ATOM 832 O LEU A 111 18.798 31.178 21.146 1.00 0.00 O
|
| 834 |
+
ATOM 833 CG LEU A 111 15.025 29.902 18.957 1.00 0.00 C
|
| 835 |
+
ATOM 834 CD1 LEU A 111 14.350 30.399 17.683 1.00 0.00 C
|
| 836 |
+
ATOM 835 CD2 LEU A 111 15.815 28.626 18.688 1.00 0.00 C
|
| 837 |
+
ATOM 836 N LYS A 112 17.462 32.899 21.539 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA LYS A 112 18.564 33.794 21.879 1.00 0.00 C
|
| 839 |
+
ATOM 838 C LYS A 112 19.324 33.293 23.102 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB LYS A 112 18.045 35.212 22.130 1.00 0.00 C
|
| 841 |
+
ATOM 840 O LYS A 112 20.557 33.298 23.119 1.00 0.00 O
|
| 842 |
+
ATOM 841 CG LYS A 112 17.663 35.964 20.863 1.00 0.00 C
|
| 843 |
+
ATOM 842 CD LYS A 112 17.094 37.340 21.180 1.00 0.00 C
|
| 844 |
+
ATOM 843 CE LYS A 112 16.591 38.042 19.926 1.00 0.00 C
|
| 845 |
+
ATOM 844 NZ LYS A 112 15.944 39.350 20.244 1.00 0.00 N
|
| 846 |
+
ATOM 845 N ASN A 113 18.570 32.838 24.070 1.00 0.00 N
|
| 847 |
+
ATOM 846 CA ASN A 113 19.176 32.321 25.293 1.00 0.00 C
|
| 848 |
+
ATOM 847 C ASN A 113 19.977 31.049 25.027 1.00 0.00 C
|
| 849 |
+
ATOM 848 CB ASN A 113 18.105 32.062 26.355 1.00 0.00 C
|
| 850 |
+
ATOM 849 O ASN A 113 20.912 30.734 25.766 1.00 0.00 O
|
| 851 |
+
ATOM 850 CG ASN A 113 17.525 33.342 26.923 1.00 0.00 C
|
| 852 |
+
ATOM 851 ND2 ASN A 113 16.332 33.248 27.500 1.00 0.00 N
|
| 853 |
+
ATOM 852 OD1 ASN A 113 18.142 34.407 26.844 1.00 0.00 O
|
| 854 |
+
ATOM 853 N LEU A 114 19.655 30.386 23.932 1.00 0.00 N
|
| 855 |
+
ATOM 854 CA LEU A 114 20.345 29.152 23.568 1.00 0.00 C
|
| 856 |
+
ATOM 855 C LEU A 114 21.519 29.442 22.640 1.00 0.00 C
|
| 857 |
+
ATOM 856 CB LEU A 114 19.376 28.176 22.897 1.00 0.00 C
|
| 858 |
+
ATOM 857 O LEU A 114 22.233 28.522 22.230 1.00 0.00 O
|
| 859 |
+
ATOM 858 CG LEU A 114 18.286 27.580 23.788 1.00 0.00 C
|
| 860 |
+
ATOM 859 CD1 LEU A 114 17.289 26.787 22.949 1.00 0.00 C
|
| 861 |
+
ATOM 860 CD2 LEU A 114 18.902 26.699 24.871 1.00 0.00 C
|
| 862 |
+
ATOM 861 N GLY A 115 21.677 30.747 22.265 1.00 0.00 N
|
| 863 |
+
ATOM 862 CA GLY A 115 22.837 31.141 21.481 1.00 0.00 C
|
| 864 |
+
ATOM 863 C GLY A 115 22.578 31.132 19.986 1.00 0.00 C
|
| 865 |
+
ATOM 864 O GLY A 115 23.515 31.205 19.188 1.00 0.00 O
|
| 866 |
+
ATOM 865 N ALA A 116 21.329 30.999 19.601 1.00 0.00 N
|
| 867 |
+
ATOM 866 CA ALA A 116 21.005 31.099 18.180 1.00 0.00 C
|
| 868 |
+
ATOM 867 C ALA A 116 21.168 32.532 17.681 1.00 0.00 C
|
| 869 |
+
ATOM 868 CB ALA A 116 19.584 30.607 17.922 1.00 0.00 C
|
| 870 |
+
ATOM 869 O ALA A 116 21.115 33.480 18.469 1.00 0.00 O
|
| 871 |
+
ATOM 870 N GLU A 117 21.374 32.656 16.424 1.00 0.00 N
|
| 872 |
+
ATOM 871 CA GLU A 117 21.429 33.960 15.769 1.00 0.00 C
|
| 873 |
+
ATOM 872 C GLU A 117 20.105 34.289 15.085 1.00 0.00 C
|
| 874 |
+
ATOM 873 CB GLU A 117 22.571 34.002 14.752 1.00 0.00 C
|
| 875 |
+
ATOM 874 O GLU A 117 19.768 33.701 14.055 1.00 0.00 O
|
| 876 |
+
ATOM 875 CG GLU A 117 22.771 35.367 14.108 1.00 0.00 C
|
| 877 |
+
ATOM 876 CD GLU A 117 23.884 35.386 13.074 1.00 0.00 C
|
| 878 |
+
ATOM 877 OE1 GLU A 117 24.641 34.393 12.978 1.00 0.00 O
|
| 879 |
+
ATOM 878 OE2 GLU A 117 24.002 36.402 12.352 1.00 0.00 O
|
| 880 |
+
ATOM 879 N ILE A 118 19.375 35.213 15.666 1.00 0.00 N
|
| 881 |
+
ATOM 880 CA ILE A 118 18.145 35.686 15.040 1.00 0.00 C
|
| 882 |
+
ATOM 881 C ILE A 118 18.483 36.589 13.856 1.00 0.00 C
|
| 883 |
+
ATOM 882 CB ILE A 118 17.250 36.438 16.050 1.00 0.00 C
|
| 884 |
+
ATOM 883 O ILE A 118 18.972 37.707 14.040 1.00 0.00 O
|
| 885 |
+
ATOM 884 CG1 ILE A 118 17.050 35.596 17.316 1.00 0.00 C
|
| 886 |
+
ATOM 885 CG2 ILE A 118 15.904 36.799 15.414 1.00 0.00 C
|
| 887 |
+
ATOM 886 CD1 ILE A 118 16.326 34.279 17.075 1.00 0.00 C
|
| 888 |
+
ATOM 887 N VAL A 119 18.122 36.199 12.585 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA VAL A 119 18.651 36.871 11.403 1.00 0.00 C
|
| 890 |
+
ATOM 889 C VAL A 119 17.639 37.897 10.896 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB VAL A 119 18.996 35.865 10.284 1.00 0.00 C
|
| 892 |
+
ATOM 891 O VAL A 119 17.949 38.698 10.011 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG1 VAL A 119 20.136 34.944 10.717 1.00 0.00 C
|
| 894 |
+
ATOM 893 CG2 VAL A 119 17.762 35.049 9.902 1.00 0.00 C
|
| 895 |
+
ATOM 894 N GLN A 120 16.459 37.907 11.402 1.00 0.00 N
|
| 896 |
+
ATOM 895 CA GLN A 120 15.390 38.826 11.027 1.00 0.00 C
|
| 897 |
+
ATOM 896 C GLN A 120 14.341 38.929 12.130 1.00 0.00 C
|
| 898 |
+
ATOM 897 CB GLN A 120 14.733 38.380 9.719 1.00 0.00 C
|
| 899 |
+
ATOM 898 O GLN A 120 14.042 37.941 12.805 1.00 0.00 O
|
| 900 |
+
ATOM 899 CG GLN A 120 13.671 39.344 9.205 1.00 0.00 C
|
| 901 |
+
ATOM 900 CD GLN A 120 14.243 40.694 8.815 1.00 0.00 C
|
| 902 |
+
ATOM 901 NE2 GLN A 120 13.443 41.500 8.125 1.00 0.00 N
|
| 903 |
+
ATOM 902 OE1 GLN A 120 15.394 41.011 9.133 1.00 0.00 O
|
| 904 |
+
ATOM 903 N ASP A 121 13.849 40.158 12.337 1.00 0.00 N
|
| 905 |
+
ATOM 904 CA ASP A 121 12.723 40.341 13.248 1.00 0.00 C
|
| 906 |
+
ATOM 905 C ASP A 121 11.547 39.448 12.855 1.00 0.00 C
|
| 907 |
+
ATOM 906 CB ASP A 121 12.285 41.807 13.273 1.00 0.00 C
|
| 908 |
+
ATOM 907 O ASP A 121 11.244 39.301 11.669 1.00 0.00 O
|
| 909 |
+
ATOM 908 CG ASP A 121 13.274 42.709 13.990 1.00 0.00 C
|
| 910 |
+
ATOM 909 OD1 ASP A 121 14.180 42.195 14.679 1.00 0.00 O
|
| 911 |
+
ATOM 910 OD2 ASP A 121 13.145 43.946 13.865 1.00 0.00 O
|
| 912 |
+
ATOM 911 N GLY A 122 10.956 38.818 13.852 1.00 0.00 N
|
| 913 |
+
ATOM 912 CA GLY A 122 9.895 37.852 13.622 1.00 0.00 C
|
| 914 |
+
ATOM 913 C GLY A 122 8.724 38.426 12.848 1.00 0.00 C
|
| 915 |
+
ATOM 914 O GLY A 122 8.312 39.563 13.087 1.00 0.00 O
|
| 916 |
+
ATOM 915 N LEU A 123 8.225 37.773 11.884 1.00 0.00 N
|
| 917 |
+
ATOM 916 CA LEU A 123 7.036 38.139 11.121 1.00 0.00 C
|
| 918 |
+
ATOM 917 C LEU A 123 5.770 37.895 11.936 1.00 0.00 C
|
| 919 |
+
ATOM 918 CB LEU A 123 6.975 37.348 9.812 1.00 0.00 C
|
| 920 |
+
ATOM 919 O LEU A 123 5.570 36.799 12.466 1.00 0.00 O
|
| 921 |
+
ATOM 920 CG LEU A 123 5.739 37.574 8.940 1.00 0.00 C
|
| 922 |
+
ATOM 921 CD1 LEU A 123 5.721 39.003 8.408 1.00 0.00 C
|
| 923 |
+
ATOM 922 CD2 LEU A 123 5.703 36.571 7.793 1.00 0.00 C
|
| 924 |
+
ATOM 923 N ARG A 124 4.943 38.837 12.052 1.00 0.00 N
|
| 925 |
+
ATOM 924 CA ARG A 124 3.680 38.765 12.779 1.00 0.00 C
|
| 926 |
+
ATOM 925 C ARG A 124 2.504 39.095 11.866 1.00 0.00 C
|
| 927 |
+
ATOM 926 CB ARG A 124 3.694 39.715 13.977 1.00 0.00 C
|
| 928 |
+
ATOM 927 O ARG A 124 2.345 40.239 11.437 1.00 0.00 O
|
| 929 |
+
ATOM 928 CG ARG A 124 4.730 39.361 15.032 1.00 0.00 C
|
| 930 |
+
ATOM 929 CD ARG A 124 4.845 40.443 16.097 1.00 0.00 C
|
| 931 |
+
ATOM 930 NE ARG A 124 5.770 40.059 17.158 1.00 0.00 N
|
| 932 |
+
ATOM 931 NH1 ARG A 124 7.681 40.475 15.929 1.00 0.00 N
|
| 933 |
+
ATOM 932 NH2 ARG A 124 7.844 39.711 18.083 1.00 0.00 N
|
| 934 |
+
ATOM 933 CZ ARG A 124 7.097 40.083 17.054 1.00 0.00 C
|
| 935 |
+
ATOM 934 N ILE A 125 1.712 38.134 11.661 1.00 0.00 N
|
| 936 |
+
ATOM 935 CA ILE A 125 0.596 38.282 10.734 1.00 0.00 C
|
| 937 |
+
ATOM 936 C ILE A 125 -0.708 38.431 11.516 1.00 0.00 C
|
| 938 |
+
ATOM 937 CB ILE A 125 0.505 37.084 9.762 1.00 0.00 C
|
| 939 |
+
ATOM 938 O ILE A 125 -1.019 37.606 12.377 1.00 0.00 O
|
| 940 |
+
ATOM 939 CG1 ILE A 125 1.799 36.956 8.950 1.00 0.00 C
|
| 941 |
+
ATOM 940 CG2 ILE A 125 -0.709 37.228 8.840 1.00 0.00 C
|
| 942 |
+
ATOM 941 CD1 ILE A 125 1.914 35.654 8.170 1.00 0.00 C
|
| 943 |
+
ATOM 942 N ASP A 126 -1.445 39.489 11.209 1.00 0.00 N
|
| 944 |
+
ATOM 943 CA ASP A 126 -2.758 39.743 11.793 1.00 0.00 C
|
| 945 |
+
ATOM 944 C ASP A 126 -3.872 39.255 10.869 1.00 0.00 C
|
| 946 |
+
ATOM 945 CB ASP A 126 -2.936 41.233 12.088 1.00 0.00 C
|
| 947 |
+
ATOM 946 O ASP A 126 -4.026 39.757 9.754 1.00 0.00 O
|
| 948 |
+
ATOM 947 CG ASP A 126 -4.118 41.522 12.997 1.00 0.00 C
|
| 949 |
+
ATOM 948 OD1 ASP A 126 -4.757 40.566 13.488 1.00 0.00 O
|
| 950 |
+
ATOM 949 OD2 ASP A 126 -4.415 42.715 13.223 1.00 0.00 O
|
| 951 |
+
ATOM 950 N GLY A 127 -4.620 38.360 11.403 1.00 0.00 N
|
| 952 |
+
ATOM 951 CA GLY A 127 -5.768 37.869 10.655 1.00 0.00 C
|
| 953 |
+
ATOM 952 C GLY A 127 -5.395 36.858 9.588 1.00 0.00 C
|
| 954 |
+
ATOM 953 O GLY A 127 -4.544 35.995 9.812 1.00 0.00 O
|
| 955 |
+
ATOM 954 N ASP A 128 -6.051 36.949 8.404 1.00 0.00 N
|
| 956 |
+
ATOM 955 CA ASP A 128 -5.906 35.994 7.310 1.00 0.00 C
|
| 957 |
+
ATOM 956 C ASP A 128 -4.602 36.226 6.549 1.00 0.00 C
|
| 958 |
+
ATOM 957 CB ASP A 128 -7.096 36.088 6.354 1.00 0.00 C
|
| 959 |
+
ATOM 958 O ASP A 128 -4.418 37.274 5.927 1.00 0.00 O
|
| 960 |
+
ATOM 959 CG ASP A 128 -7.084 35.011 5.283 1.00 0.00 C
|
| 961 |
+
ATOM 960 OD1 ASP A 128 -6.065 34.299 5.146 1.00 0.00 O
|
| 962 |
+
ATOM 961 OD2 ASP A 128 -8.098 34.877 4.566 1.00 0.00 O
|
| 963 |
+
ATOM 962 N PRO A 129 -3.639 35.300 6.571 1.00 0.00 N
|
| 964 |
+
ATOM 963 CA PRO A 129 -2.344 35.496 5.916 1.00 0.00 C
|
| 965 |
+
ATOM 964 C PRO A 129 -2.464 35.611 4.397 1.00 0.00 C
|
| 966 |
+
ATOM 965 CB PRO A 129 -1.557 34.243 6.308 1.00 0.00 C
|
| 967 |
+
ATOM 966 O PRO A 129 -1.558 36.132 3.741 1.00 0.00 O
|
| 968 |
+
ATOM 967 CG PRO A 129 -2.600 33.220 6.623 1.00 0.00 C
|
| 969 |
+
ATOM 968 CD PRO A 129 -3.778 33.914 7.244 1.00 0.00 C
|
| 970 |
+
ATOM 969 N ARG A 130 -3.474 35.137 3.760 1.00 0.00 N
|
| 971 |
+
ATOM 970 CA ARG A 130 -3.665 35.283 2.320 1.00 0.00 C
|
| 972 |
+
ATOM 971 C ARG A 130 -3.750 36.755 1.926 1.00 0.00 C
|
| 973 |
+
ATOM 972 CB ARG A 130 -4.927 34.546 1.868 1.00 0.00 C
|
| 974 |
+
ATOM 973 O ARG A 130 -3.294 37.140 0.847 1.00 0.00 O
|
| 975 |
+
ATOM 974 CG ARG A 130 -4.839 33.034 2.002 1.00 0.00 C
|
| 976 |
+
ATOM 975 CD ARG A 130 -6.205 32.375 1.866 1.00 0.00 C
|
| 977 |
+
ATOM 976 NE ARG A 130 -6.139 30.941 2.129 1.00 0.00 N
|
| 978 |
+
ATOM 977 NH1 ARG A 130 -5.854 31.162 4.411 1.00 0.00 N
|
| 979 |
+
ATOM 978 NH2 ARG A 130 -5.929 29.079 3.457 1.00 0.00 N
|
| 980 |
+
ATOM 979 CZ ARG A 130 -5.975 30.397 3.331 1.00 0.00 C
|
| 981 |
+
ATOM 980 N ALA A 131 -4.314 37.484 2.815 1.00 0.00 N
|
| 982 |
+
ATOM 981 CA ALA A 131 -4.414 38.923 2.591 1.00 0.00 C
|
| 983 |
+
ATOM 982 C ALA A 131 -3.069 39.608 2.812 1.00 0.00 C
|
| 984 |
+
ATOM 983 CB ALA A 131 -5.473 39.531 3.506 1.00 0.00 C
|
| 985 |
+
ATOM 984 O ALA A 131 -2.903 40.785 2.485 1.00 0.00 O
|
| 986 |
+
ATOM 985 N ALA A 132 -2.148 38.995 3.440 1.00 0.00 N
|
| 987 |
+
ATOM 986 CA ALA A 132 -0.841 39.559 3.769 1.00 0.00 C
|
| 988 |
+
ATOM 987 C ALA A 132 0.268 38.869 2.982 1.00 0.00 C
|
| 989 |
+
ATOM 988 CB ALA A 132 -0.575 39.448 5.268 1.00 0.00 C
|
| 990 |
+
ATOM 989 O ALA A 132 1.419 38.830 3.424 1.00 0.00 O
|
| 991 |
+
ATOM 990 N ARG A 133 -0.094 38.264 1.834 1.00 0.00 N
|
| 992 |
+
ATOM 991 CA ARG A 133 0.860 37.469 1.069 1.00 0.00 C
|
| 993 |
+
ATOM 992 C ARG A 133 2.100 38.286 0.723 1.00 0.00 C
|
| 994 |
+
ATOM 993 CB ARG A 133 0.211 36.933 -0.209 1.00 0.00 C
|
| 995 |
+
ATOM 994 O ARG A 133 3.226 37.801 0.849 1.00 0.00 O
|
| 996 |
+
ATOM 995 CG ARG A 133 1.107 36.003 -1.011 1.00 0.00 C
|
| 997 |
+
ATOM 996 CD ARG A 133 0.409 35.486 -2.261 1.00 0.00 C
|
| 998 |
+
ATOM 997 NE ARG A 133 1.243 34.535 -2.990 1.00 0.00 N
|
| 999 |
+
ATOM 998 NH1 ARG A 133 2.411 36.144 -4.165 1.00 0.00 N
|
| 1000 |
+
ATOM 999 NH2 ARG A 133 2.875 33.921 -4.483 1.00 0.00 N
|
| 1001 |
+
ATOM 1000 CZ ARG A 133 2.174 34.868 -3.878 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 N ASP A 134 1.975 39.528 0.293 1.00 0.00 N
|
| 1003 |
+
ATOM 1002 CA ASP A 134 3.114 40.352 -0.101 1.00 0.00 C
|
| 1004 |
+
ATOM 1003 C ASP A 134 4.050 40.596 1.081 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CB ASP A 134 2.637 41.687 -0.678 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 O ASP A 134 5.271 40.625 0.917 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 CG ASP A 134 2.031 41.551 -2.063 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 OD1 ASP A 134 2.188 40.484 -2.696 1.00 0.00 O
|
| 1009 |
+
ATOM 1008 OD2 ASP A 134 1.392 42.519 -2.528 1.00 0.00 O
|
| 1010 |
+
ATOM 1009 N ASP A 135 3.499 40.725 2.288 1.00 0.00 N
|
| 1011 |
+
ATOM 1010 CA ASP A 135 4.309 40.880 3.492 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 C ASP A 135 5.097 39.606 3.791 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 CB ASP A 135 3.428 41.246 4.688 1.00 0.00 C
|
| 1014 |
+
ATOM 1013 O ASP A 135 6.264 39.671 4.186 1.00 0.00 O
|
| 1015 |
+
ATOM 1014 CG ASP A 135 2.807 42.626 4.565 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 OD1 ASP A 135 3.350 43.476 3.828 1.00 0.00 O
|
| 1017 |
+
ATOM 1016 OD2 ASP A 135 1.766 42.867 5.216 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 N ILE A 136 4.461 38.469 3.593 1.00 0.00 N
|
| 1019 |
+
ATOM 1018 CA ILE A 136 5.112 37.186 3.835 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 C ILE A 136 6.265 36.999 2.851 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 CB ILE A 136 4.112 36.014 3.718 1.00 0.00 C
|
| 1022 |
+
ATOM 1021 O ILE A 136 7.376 36.642 3.248 1.00 0.00 O
|
| 1023 |
+
ATOM 1022 CG1 ILE A 136 2.982 36.172 4.741 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CG2 ILE A 136 4.830 34.672 3.897 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 CD1 ILE A 136 1.792 35.255 4.495 1.00 0.00 C
|
| 1026 |
+
ATOM 1025 N VAL A 137 6.045 37.296 1.600 1.00 0.00 N
|
| 1027 |
+
ATOM 1026 CA VAL A 137 7.055 37.183 0.552 1.00 0.00 C
|
| 1028 |
+
ATOM 1027 C VAL A 137 8.204 38.148 0.836 1.00 0.00 C
|
| 1029 |
+
ATOM 1028 CB VAL A 137 6.458 37.461 -0.845 1.00 0.00 C
|
| 1030 |
+
ATOM 1029 O VAL A 137 9.376 37.772 0.748 1.00 0.00 O
|
| 1031 |
+
ATOM 1030 CG1 VAL A 137 7.567 37.634 -1.881 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CG2 VAL A 137 5.511 36.334 -1.253 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 N GLY A 138 7.860 39.414 1.141 1.00 0.00 N
|
| 1034 |
+
ATOM 1033 CA GLY A 138 8.879 40.394 1.482 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 C GLY A 138 9.745 39.971 2.653 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 O GLY A 138 10.965 40.138 2.621 1.00 0.00 O
|
| 1037 |
+
ATOM 1036 N TRP A 139 9.111 39.450 3.676 1.00 0.00 N
|
| 1038 |
+
ATOM 1037 CA TRP A 139 9.847 38.980 4.845 1.00 0.00 C
|
| 1039 |
+
ATOM 1038 C TRP A 139 10.789 37.839 4.473 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 CB TRP A 139 8.880 38.524 5.942 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 O TRP A 139 11.930 37.793 4.936 1.00 0.00 O
|
| 1042 |
+
ATOM 1041 CG TRP A 139 9.555 38.122 7.219 1.00 0.00 C
|
| 1043 |
+
ATOM 1042 CD1 TRP A 139 10.002 38.950 8.211 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 CD2 TRP A 139 9.863 36.790 7.638 1.00 0.00 C
|
| 1045 |
+
ATOM 1044 CE2 TRP A 139 10.497 36.885 8.897 1.00 0.00 C
|
| 1046 |
+
ATOM 1045 CE3 TRP A 139 9.664 35.524 7.073 1.00 0.00 C
|
| 1047 |
+
ATOM 1046 NE1 TRP A 139 10.569 38.212 9.223 1.00 0.00 N
|
| 1048 |
+
ATOM 1047 CH2 TRP A 139 10.726 34.532 9.024 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CZ2 TRP A 139 10.933 35.759 9.600 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 CZ3 TRP A 139 10.099 34.405 7.773 1.00 0.00 C
|
| 1051 |
+
ATOM 1050 N ALA A 140 10.328 36.859 3.643 1.00 0.00 N
|
| 1052 |
+
ATOM 1051 CA ALA A 140 11.183 35.766 3.188 1.00 0.00 C
|
| 1053 |
+
ATOM 1052 C ALA A 140 12.414 36.298 2.461 1.00 0.00 C
|
| 1054 |
+
ATOM 1053 CB ALA A 140 10.400 34.820 2.281 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 O ALA A 140 13.525 35.800 2.661 1.00 0.00 O
|
| 1056 |
+
ATOM 1055 N HIS A 141 12.237 37.380 1.711 1.00 0.00 N
|
| 1057 |
+
ATOM 1056 CA HIS A 141 13.360 37.997 1.015 1.00 0.00 C
|
| 1058 |
+
ATOM 1057 C HIS A 141 14.324 38.653 1.997 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 CB HIS A 141 12.859 39.030 0.003 1.00 0.00 C
|
| 1060 |
+
ATOM 1059 O HIS A 141 15.542 38.563 1.830 1.00 0.00 O
|
| 1061 |
+
ATOM 1060 CG HIS A 141 12.195 38.425 -1.194 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 CD2 HIS A 141 11.922 37.135 -1.501 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 ND1 HIS A 141 11.728 39.180 -2.247 1.00 0.00 N
|
| 1064 |
+
ATOM 1063 CE1 HIS A 141 11.194 38.379 -3.154 1.00 0.00 C
|
| 1065 |
+
ATOM 1064 NE2 HIS A 141 11.300 37.133 -2.725 1.00 0.00 N
|
| 1066 |
+
ATOM 1065 N ASP A 142 13.802 39.254 2.988 1.00 0.00 N
|
| 1067 |
+
ATOM 1066 CA ASP A 142 14.648 39.878 4.000 1.00 0.00 C
|
| 1068 |
+
ATOM 1067 C ASP A 142 15.464 38.829 4.754 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 CB ASP A 142 13.802 40.691 4.981 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 O ASP A 142 16.649 39.033 5.025 1.00 0.00 O
|
| 1071 |
+
ATOM 1070 CG ASP A 142 13.207 41.941 4.355 1.00 0.00 C
|
| 1072 |
+
ATOM 1071 OD1 ASP A 142 13.696 42.384 3.294 1.00 0.00 O
|
| 1073 |
+
ATOM 1072 OD2 ASP A 142 12.242 42.489 4.930 1.00 0.00 O
|
| 1074 |
+
ATOM 1073 N VAL A 143 14.840 37.743 5.078 1.00 0.00 N
|
| 1075 |
+
ATOM 1074 CA VAL A 143 15.531 36.658 5.767 1.00 0.00 C
|
| 1076 |
+
ATOM 1075 C VAL A 143 16.686 36.151 4.907 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 CB VAL A 143 14.568 35.496 6.105 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 O VAL A 143 17.808 35.994 5.394 1.00 0.00 O
|
| 1079 |
+
ATOM 1078 CG1 VAL A 143 15.348 34.264 6.558 1.00 0.00 C
|
| 1080 |
+
ATOM 1079 CG2 VAL A 143 13.571 35.926 7.179 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 N ARG A 144 16.449 35.966 3.662 1.00 0.00 N
|
| 1082 |
+
ATOM 1081 CA ARG A 144 17.495 35.506 2.755 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 C ARG A 144 18.625 36.525 2.660 1.00 0.00 C
|
| 1084 |
+
ATOM 1083 CB ARG A 144 16.919 35.231 1.365 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 O ARG A 144 19.801 36.157 2.631 1.00 0.00 O
|
| 1086 |
+
ATOM 1085 CG ARG A 144 15.942 34.067 1.320 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 CD ARG A 144 15.442 33.803 -0.093 1.00 0.00 C
|
| 1088 |
+
ATOM 1087 NE ARG A 144 15.987 34.765 -1.046 1.00 0.00 N
|
| 1089 |
+
ATOM 1088 NH1 ARG A 144 16.062 33.282 -2.816 1.00 0.00 N
|
| 1090 |
+
ATOM 1089 NH2 ARG A 144 16.762 35.447 -3.098 1.00 0.00 N
|
| 1091 |
+
ATOM 1090 CZ ARG A 144 16.269 34.496 -2.317 1.00 0.00 C
|
| 1092 |
+
ATOM 1091 N GLY A 145 18.264 37.746 2.626 1.00 0.00 N
|
| 1093 |
+
ATOM 1092 CA GLY A 145 19.247 38.811 2.509 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 C GLY A 145 20.144 38.932 3.727 1.00 0.00 C
|
| 1095 |
+
ATOM 1094 O GLY A 145 21.268 39.428 3.630 1.00 0.00 O
|
| 1096 |
+
ATOM 1095 N ALA A 146 19.633 38.416 4.853 1.00 0.00 N
|
| 1097 |
+
ATOM 1096 CA ALA A 146 20.361 38.548 6.112 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 C ALA A 146 21.401 37.441 6.262 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 CB ALA A 146 19.393 38.525 7.291 1.00 0.00 C
|
| 1100 |
+
ATOM 1099 O ALA A 146 22.186 37.443 7.213 1.00 0.00 O
|
| 1101 |
+
ATOM 1100 N ILE A 147 21.371 36.552 5.324 1.00 0.00 N
|
| 1102 |
+
ATOM 1101 CA ILE A 147 22.293 35.429 5.456 1.00 0.00 C
|
| 1103 |
+
ATOM 1102 C ILE A 147 23.373 35.519 4.380 1.00 0.00 C
|
| 1104 |
+
ATOM 1103 CB ILE A 147 21.553 34.076 5.361 1.00 0.00 C
|
| 1105 |
+
ATOM 1104 O ILE A 147 24.549 35.268 4.650 1.00 0.00 O
|
| 1106 |
+
ATOM 1105 CG1 ILE A 147 20.516 33.955 6.483 1.00 0.00 C
|
| 1107 |
+
ATOM 1106 CG2 ILE A 147 22.547 32.913 5.406 1.00 0.00 C
|
| 1108 |
+
ATOM 1107 CD1 ILE A 147 19.531 32.810 6.294 1.00 0.00 C
|
| 1109 |
+
ATOM 1108 OXT ILE A 147 22.517 35.841 3.607 1.00 0.00 O
|
| 1110 |
+
TER 1109 ILE A 147
|
| 1111 |
+
END
|
1akt/1akt_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1alw/1alw_ligand.mol2
ADDED
|
@@ -0,0 +1,58 @@
|
|
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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 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1alw_ligand
|
| 7 |
+
21 21 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CZ 8.6510 -49.7830 37.4240 C.ar 1 ISA -0.0687
|
| 14 |
+
2 CE1 8.9710 -49.0630 36.2960 C.ar 1 ISA -0.0686
|
| 15 |
+
3 CD1 9.8710 -49.5360 35.4390 C.ar 1 ISA -0.0602
|
| 16 |
+
4 CE2 9.2470 -50.9610 37.7170 C.ar 1 ISA -0.0686
|
| 17 |
+
5 CD2 10.1790 -51.4610 36.8290 C.ar 1 ISA -0.0602
|
| 18 |
+
6 CG 10.4930 -50.7460 35.6640 C.ar 1 ISA -0.0404
|
| 19 |
+
7 C4 11.3660 -51.2980 34.6640 C.3 1 ISA 0.0042
|
| 20 |
+
8 C3 10.6520 -52.2670 33.6740 C.3 1 ISA 0.0641
|
| 21 |
+
9 S3 11.8800 -53.0310 32.7030 S.3 1 ISA -0.1577
|
| 22 |
+
10 C2 9.6110 -51.5540 32.8530 C.2 1 ISA 0.0495
|
| 23 |
+
11 O3 9.9350 -50.4380 32.3120 O.co2 1 ISA -0.5677
|
| 24 |
+
12 O2 8.4560 -52.1140 32.7060 O.co2 1 ISA -0.5677
|
| 25 |
+
13 H1 7.8974 -49.3937 38.0990 H 1 ISA 0.0559
|
| 26 |
+
14 H2 8.4896 -48.1105 36.1060 H 1 ISA 0.0599
|
| 27 |
+
15 H3 10.1188 -48.9634 34.5526 H 1 ISA 0.0557
|
| 28 |
+
16 H4 8.9997 -51.4987 38.6251 H 1 ISA 0.0599
|
| 29 |
+
17 H5 10.6682 -52.4067 37.0325 H 1 ISA 0.0557
|
| 30 |
+
18 H6 12.1699 -51.8510 35.1719 H 1 ISA 0.0455
|
| 31 |
+
19 H7 11.7999 -50.4688 34.0859 H 1 ISA 0.0455
|
| 32 |
+
20 H8 10.1380 -53.0462 34.2560 H 1 ISA 0.0599
|
| 33 |
+
21 H9 12.5455 -53.4899 33.3051 H 1 ISA 0.1040
|
| 34 |
+
@<TRIPOS>BOND
|
| 35 |
+
1 1 4 ar
|
| 36 |
+
2 1 2 ar
|
| 37 |
+
3 2 3 ar
|
| 38 |
+
4 3 6 ar
|
| 39 |
+
5 6 7 1
|
| 40 |
+
6 6 5 ar
|
| 41 |
+
7 5 4 ar
|
| 42 |
+
8 7 8 1
|
| 43 |
+
9 8 10 1
|
| 44 |
+
10 8 9 1
|
| 45 |
+
11 10 12 ar
|
| 46 |
+
12 10 11 ar
|
| 47 |
+
13 1 13 1
|
| 48 |
+
14 2 14 1
|
| 49 |
+
15 3 15 1
|
| 50 |
+
16 4 16 1
|
| 51 |
+
17 5 17 1
|
| 52 |
+
18 7 18 1
|
| 53 |
+
19 7 19 1
|
| 54 |
+
20 8 20 1
|
| 55 |
+
21 9 21 1
|
| 56 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 57 |
+
1 ISA 1
|
| 58 |
+
|
1alw/1alw_ligand.sdf
ADDED
|
@@ -0,0 +1,50 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1alw_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
22 22 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
8.6510 -49.7830 37.4240 C 0 0 0 0 0
|
| 6 |
+
8.9710 -49.0630 36.2960 C 0 0 0 0 0
|
| 7 |
+
9.8710 -49.5360 35.4390 C 0 0 0 0 0
|
| 8 |
+
9.2470 -50.9610 37.7170 C 0 0 0 0 0
|
| 9 |
+
10.1790 -51.4610 36.8290 C 0 0 0 0 0
|
| 10 |
+
10.4930 -50.7460 35.6640 C 0 0 0 0 0
|
| 11 |
+
11.3660 -51.2980 34.6640 C 0 0 0 0 0
|
| 12 |
+
10.6520 -52.2670 33.6740 C 0 0 0 0 0
|
| 13 |
+
11.8800 -53.0310 32.7030 S 0 0 0 0 0
|
| 14 |
+
9.6110 -51.5540 32.8530 C 0 0 0 0 0
|
| 15 |
+
9.9350 -50.4380 32.3120 O 0 0 0 0 0
|
| 16 |
+
8.4560 -52.1140 32.7060 O 0 0 0 0 0
|
| 17 |
+
7.8933 -49.3916 38.1028 H 0 0 0 0 0
|
| 18 |
+
8.4869 -48.1052 36.1050 H 0 0 0 0 0
|
| 19 |
+
10.1202 -48.9602 34.5477 H 0 0 0 0 0
|
| 20 |
+
8.9983 -51.5017 38.6302 H 0 0 0 0 0
|
| 21 |
+
10.6709 -52.4119 37.0337 H 0 0 0 0 0
|
| 22 |
+
12.1346 -51.8707 35.1829 H 0 0 0 0 0
|
| 23 |
+
11.7586 -50.4661 34.0793 H 0 0 0 0 0
|
| 24 |
+
10.1017 -53.0335 34.2196 H 0 0 0 0 0
|
| 25 |
+
11.3062 -53.8680 31.8433 H 0 0 0 0 0
|
| 26 |
+
8.4362 -52.9381 33.1980 H 0 0 0 0 0
|
| 27 |
+
1 4 4 0 0 0
|
| 28 |
+
1 2 4 0 0 0
|
| 29 |
+
2 3 4 0 0 0
|
| 30 |
+
3 6 4 0 0 0
|
| 31 |
+
6 7 1 0 0 0
|
| 32 |
+
6 5 4 0 0 0
|
| 33 |
+
5 4 4 0 0 0
|
| 34 |
+
7 8 1 0 0 0
|
| 35 |
+
8 10 1 0 0 0
|
| 36 |
+
8 9 1 0 0 0
|
| 37 |
+
10 12 1 0 0 0
|
| 38 |
+
10 11 2 0 0 0
|
| 39 |
+
1 13 1 0 0 0
|
| 40 |
+
2 14 1 0 0 0
|
| 41 |
+
3 15 1 0 0 0
|
| 42 |
+
4 16 1 0 0 0
|
| 43 |
+
5 17 1 0 0 0
|
| 44 |
+
7 18 1 0 0 0
|
| 45 |
+
7 19 1 0 0 0
|
| 46 |
+
8 20 1 0 0 0
|
| 47 |
+
9 21 1 0 0 0
|
| 48 |
+
12 22 1 0 0 0
|
| 49 |
+
M END
|
| 50 |
+
$$$$
|
1alw/1alw_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1alw/1alw_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1atl/1atl_ligand.mol2
ADDED
|
@@ -0,0 +1,110 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Fri Nov 18 11:59:26 2016
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1atl_ligand
|
| 7 |
+
47 47 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -2.8970 23.6890 47.6030 C.2 1 SLE 0.1816
|
| 14 |
+
2 O1 -2.1200 24.3840 48.2730 O.2 1 SLE -0.3966
|
| 15 |
+
3 C2 -2.9540 22.1570 47.7440 C.3 1 SLE 0.0577
|
| 16 |
+
4 CH -1.5610 21.5410 47.8970 C.3 1 SLE 0.0104
|
| 17 |
+
5 S -0.5940 21.4250 46.3610 S.3 1 SLE -0.1756
|
| 18 |
+
6 C3 -3.7880 21.7840 48.9780 C.3 1 SLE -0.0301
|
| 19 |
+
7 C4 -5.1150 22.5330 49.2110 C.3 1 SLE -0.0444
|
| 20 |
+
8 CM -5.6870 22.1630 50.5840 C.3 1 SLE -0.0625
|
| 21 |
+
9 C5 -6.1260 22.2290 48.0990 C.3 1 SLE -0.0625
|
| 22 |
+
10 N -3.7810 24.2020 46.7590 N.am 1 SLE -0.2695
|
| 23 |
+
11 CA -3.9030 25.6280 46.5080 C.3 1 SLE 0.1024
|
| 24 |
+
12 C -5.1290 25.8990 45.6220 C.2 1 SLE 0.0619
|
| 25 |
+
13 O -5.6560 27.0220 45.6040 O.co2 1 SLE -0.5665
|
| 26 |
+
14 CB -2.5980 26.1750 45.9030 C.3 1 SLE 0.0108
|
| 27 |
+
15 CG -2.0560 25.4460 44.6900 C.ar 1 SLE -0.0499
|
| 28 |
+
16 CD1 -2.6830 24.3120 44.1910 C.ar 1 SLE -0.0686
|
| 29 |
+
17 CD2 -0.9260 25.9200 44.0220 C.ar 1 SLE -0.0686
|
| 30 |
+
18 CE1 -2.2120 23.6720 43.0650 C.ar 1 SLE -0.0396
|
| 31 |
+
19 CE2 -0.4470 25.2920 42.8960 C.ar 1 SLE -0.0396
|
| 32 |
+
20 CZ -1.0940 24.1600 42.4180 C.ar 1 SLE 0.0837
|
| 33 |
+
21 OH -0.6400 23.4970 41.2910 O.3 1 SLE -0.3257
|
| 34 |
+
22 OXT -5.6140 24.9330 45.0030 O.co2 1 SLE -0.5665
|
| 35 |
+
23 C -1.1700 23.2880 39.9810 C.3 1 SLE 0.0579
|
| 36 |
+
24 H1 -3.4293 21.7397 46.8441 H 1 SLE 0.0546
|
| 37 |
+
25 H2 -1.6805 20.5251 48.3016 H 1 SLE 0.0401
|
| 38 |
+
26 H3 -0.9934 22.1557 48.6110 H 1 SLE 0.0401
|
| 39 |
+
27 H4 0.3025 21.0094 46.5603 H 1 SLE 0.1018
|
| 40 |
+
28 H5 -3.1569 21.9549 49.8626 H 1 SLE 0.0295
|
| 41 |
+
29 H6 -4.0269 20.7132 48.8993 H 1 SLE 0.0295
|
| 42 |
+
30 H7 -4.9089 23.6135 49.2004 H 1 SLE 0.0297
|
| 43 |
+
31 H8 -6.6333 22.7005 50.7439 H 1 SLE 0.0232
|
| 44 |
+
32 H9 -4.9687 22.4439 51.3683 H 1 SLE 0.0232
|
| 45 |
+
33 H10 -5.8696 21.0791 50.6252 H 1 SLE 0.0232
|
| 46 |
+
34 H11 -5.6933 22.5025 47.1253 H 1 SLE 0.0232
|
| 47 |
+
35 H12 -7.0439 22.8110 48.2688 H 1 SLE 0.0232
|
| 48 |
+
36 H13 -6.3660 21.1555 48.1051 H 1 SLE 0.0232
|
| 49 |
+
37 H14 -4.3926 23.5784 46.2722 H 1 SLE 0.1876
|
| 50 |
+
38 H15 -4.0647 26.1357 47.4703 H 1 SLE 0.0747
|
| 51 |
+
39 H16 -1.8263 26.1398 46.6861 H 1 SLE 0.0446
|
| 52 |
+
40 H17 -2.7774 27.2204 45.6117 H 1 SLE 0.0446
|
| 53 |
+
41 H18 -3.5594 23.9228 44.6966 H 1 SLE 0.0530
|
| 54 |
+
42 H19 -0.4162 26.7998 44.3977 H 1 SLE 0.0530
|
| 55 |
+
43 H20 -2.7169 22.7895 42.6890 H 1 SLE 0.0525
|
| 56 |
+
44 H21 0.4283 25.6775 42.3859 H 1 SLE 0.0525
|
| 57 |
+
45 H22 -0.4609 22.6901 39.3897 H 1 SLE 0.0575
|
| 58 |
+
46 H23 -1.3286 24.2596 39.4903 H 1 SLE 0.0575
|
| 59 |
+
47 H24 -2.1285 22.7533 40.0542 H 1 SLE 0.0575
|
| 60 |
+
@<TRIPOS>BOND
|
| 61 |
+
1 1 3 1
|
| 62 |
+
2 1 2 2
|
| 63 |
+
3 3 6 1
|
| 64 |
+
4 3 4 1
|
| 65 |
+
5 4 5 1
|
| 66 |
+
6 6 7 1
|
| 67 |
+
7 7 9 1
|
| 68 |
+
8 7 8 1
|
| 69 |
+
9 11 12 1
|
| 70 |
+
10 11 14 1
|
| 71 |
+
11 10 11 1
|
| 72 |
+
12 14 15 1
|
| 73 |
+
13 15 17 ar
|
| 74 |
+
14 15 16 ar
|
| 75 |
+
15 16 18 ar
|
| 76 |
+
16 18 20 ar
|
| 77 |
+
17 20 21 1
|
| 78 |
+
18 19 20 ar
|
| 79 |
+
19 17 19 ar
|
| 80 |
+
20 12 22 ar
|
| 81 |
+
21 12 13 ar
|
| 82 |
+
22 1 10 am
|
| 83 |
+
23 21 23 1
|
| 84 |
+
24 3 24 1
|
| 85 |
+
25 4 25 1
|
| 86 |
+
26 4 26 1
|
| 87 |
+
27 5 27 1
|
| 88 |
+
28 6 28 1
|
| 89 |
+
29 6 29 1
|
| 90 |
+
30 7 30 1
|
| 91 |
+
31 8 31 1
|
| 92 |
+
32 8 32 1
|
| 93 |
+
33 8 33 1
|
| 94 |
+
34 9 34 1
|
| 95 |
+
35 9 35 1
|
| 96 |
+
36 9 36 1
|
| 97 |
+
37 10 37 1
|
| 98 |
+
38 11 38 1
|
| 99 |
+
39 14 39 1
|
| 100 |
+
40 14 40 1
|
| 101 |
+
41 16 41 1
|
| 102 |
+
42 17 42 1
|
| 103 |
+
43 18 43 1
|
| 104 |
+
44 19 44 1
|
| 105 |
+
45 23 45 1
|
| 106 |
+
46 23 46 1
|
| 107 |
+
47 23 47 1
|
| 108 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 109 |
+
1 SLE 1
|
| 110 |
+
|
1atl/1atl_ligand.sdf
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1atl_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
48 48 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-2.8970 23.6890 47.6030 C 0 0 0 0 0
|
| 6 |
+
-2.1200 24.3840 48.2730 O 0 0 0 0 0
|
| 7 |
+
-2.9540 22.1570 47.7440 C 0 0 0 0 0
|
| 8 |
+
-1.5610 21.5410 47.8970 C 0 0 0 0 0
|
| 9 |
+
-0.5940 21.4250 46.3610 S 0 0 0 0 0
|
| 10 |
+
-3.7880 21.7840 48.9780 C 0 0 0 0 0
|
| 11 |
+
-5.1150 22.5330 49.2110 C 0 0 0 0 0
|
| 12 |
+
-5.6870 22.1630 50.5840 C 0 0 0 0 0
|
| 13 |
+
-6.1260 22.2290 48.0990 C 0 0 0 0 0
|
| 14 |
+
-3.7810 24.2020 46.7590 N 0 0 0 0 0
|
| 15 |
+
-3.9030 25.6280 46.5080 C 0 0 0 0 0
|
| 16 |
+
-5.1290 25.8990 45.6220 C 0 0 0 0 0
|
| 17 |
+
-5.6560 27.0220 45.6040 O 0 0 0 0 0
|
| 18 |
+
-2.5980 26.1750 45.9030 C 0 0 0 0 0
|
| 19 |
+
-2.0560 25.4460 44.6900 C 0 0 0 0 0
|
| 20 |
+
-2.6830 24.3120 44.1910 C 0 0 0 0 0
|
| 21 |
+
-0.9260 25.9200 44.0220 C 0 0 0 0 0
|
| 22 |
+
-2.2120 23.6720 43.0650 C 0 0 0 0 0
|
| 23 |
+
-0.4470 25.2920 42.8960 C 0 0 0 0 0
|
| 24 |
+
-1.0940 24.1600 42.4180 C 0 0 0 0 0
|
| 25 |
+
-0.6400 23.4970 41.2910 O 0 0 0 0 0
|
| 26 |
+
-5.6140 24.9330 45.0030 O 0 0 0 0 0
|
| 27 |
+
-1.1700 23.2880 39.9810 C 0 0 0 0 0
|
| 28 |
+
-3.4068 21.7648 46.8334 H 0 0 0 0 0
|
| 29 |
+
-1.7068 20.5212 48.2533 H 0 0 0 0 0
|
| 30 |
+
-1.0029 22.1917 48.5702 H 0 0 0 0 0
|
| 31 |
+
0.5888 20.8767 46.6240 H 0 0 0 0 0
|
| 32 |
+
-3.1621 22.0330 49.8350 H 0 0 0 0 0
|
| 33 |
+
-4.0676 20.7406 48.8323 H 0 0 0 0 0
|
| 34 |
+
-4.9162 23.6045 49.1885 H 0 0 0 0 0
|
| 35 |
+
-6.5938 22.7399 50.7659 H 0 0 0 0 0
|
| 36 |
+
-5.9218 21.0988 50.6036 H 0 0 0 0 0
|
| 37 |
+
-4.9507 22.3882 51.3556 H 0 0 0 0 0
|
| 38 |
+
-6.3630 21.1651 48.1061 H 0 0 0 0 0
|
| 39 |
+
-7.0350 22.8062 48.2684 H 0 0 0 0 0
|
| 40 |
+
-5.6962 22.5004 47.1348 H 0 0 0 0 0
|
| 41 |
+
-4.4049 23.5659 46.2624 H 0 0 0 0 0
|
| 42 |
+
-4.0611 26.1579 47.4473 H 0 0 0 0 0
|
| 43 |
+
-1.8399 26.0731 46.6795 H 0 0 0 0 0
|
| 44 |
+
-2.8216 27.1886 45.5704 H 0 0 0 0 0
|
| 45 |
+
-3.5642 23.9207 44.6994 H 0 0 0 0 0
|
| 46 |
+
-0.4134 26.8046 44.3998 H 0 0 0 0 0
|
| 47 |
+
-2.7197 22.7847 42.6869 H 0 0 0 0 0
|
| 48 |
+
0.4332 25.6796 42.3831 H 0 0 0 0 0
|
| 49 |
+
-5.0648 24.1578 45.1408 H 0 0 0 0 0
|
| 50 |
+
-2.1197 22.7582 40.0549 H 0 0 0 0 0
|
| 51 |
+
-1.3268 24.2514 39.4959 H 0 0 0 0 0
|
| 52 |
+
-0.4665 22.6955 39.3961 H 0 0 0 0 0
|
| 53 |
+
1 3 1 0 0 0
|
| 54 |
+
1 2 2 0 0 0
|
| 55 |
+
3 6 1 0 0 0
|
| 56 |
+
3 4 1 0 0 0
|
| 57 |
+
4 5 1 0 0 0
|
| 58 |
+
6 7 1 0 0 0
|
| 59 |
+
7 9 1 0 0 0
|
| 60 |
+
7 8 1 0 0 0
|
| 61 |
+
11 12 1 0 0 0
|
| 62 |
+
11 14 1 0 0 0
|
| 63 |
+
10 11 1 0 0 0
|
| 64 |
+
14 15 1 0 0 0
|
| 65 |
+
15 17 4 0 0 0
|
| 66 |
+
15 16 4 0 0 0
|
| 67 |
+
16 18 4 0 0 0
|
| 68 |
+
18 20 4 0 0 0
|
| 69 |
+
20 21 1 0 0 0
|
| 70 |
+
19 20 4 0 0 0
|
| 71 |
+
17 19 4 0 0 0
|
| 72 |
+
12 22 1 0 0 0
|
| 73 |
+
12 13 2 0 0 0
|
| 74 |
+
1 10 1 0 0 0
|
| 75 |
+
21 23 1 0 0 0
|
| 76 |
+
3 24 1 0 0 0
|
| 77 |
+
4 25 1 0 0 0
|
| 78 |
+
4 26 1 0 0 0
|
| 79 |
+
5 27 1 0 0 0
|
| 80 |
+
6 28 1 0 0 0
|
| 81 |
+
6 29 1 0 0 0
|
| 82 |
+
7 30 1 0 0 0
|
| 83 |
+
8 31 1 0 0 0
|
| 84 |
+
8 32 1 0 0 0
|
| 85 |
+
8 33 1 0 0 0
|
| 86 |
+
9 34 1 0 0 0
|
| 87 |
+
9 35 1 0 0 0
|
| 88 |
+
9 36 1 0 0 0
|
| 89 |
+
10 37 1 0 0 0
|
| 90 |
+
11 38 1 0 0 0
|
| 91 |
+
14 39 1 0 0 0
|
| 92 |
+
14 40 1 0 0 0
|
| 93 |
+
16 41 1 0 0 0
|
| 94 |
+
17 42 1 0 0 0
|
| 95 |
+
18 43 1 0 0 0
|
| 96 |
+
19 44 1 0 0 0
|
| 97 |
+
22 45 1 0 0 0
|
| 98 |
+
23 46 1 0 0 0
|
| 99 |
+
23 47 1 0 0 0
|
| 100 |
+
23 48 1 0 0 0
|
| 101 |
+
M END
|
| 102 |
+
$$$$
|
1atl/1atl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1atl/1atl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1bm7/1bm7_ligand.mol2
ADDED
|
@@ -0,0 +1,75 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
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|
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|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1bm7_ligand
|
| 7 |
+
29 30 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 20.6990 41.8890 3.6790 C.ar 1 FLF 0.0318
|
| 14 |
+
2 O1 22.1040 42.6810 1.8300 O.co2 1 FLF -0.5647
|
| 15 |
+
3 C2 19.9260 41.0650 2.8420 C.ar 1 FLF -0.0579
|
| 16 |
+
4 C3 18.8260 40.3700 3.3310 C.ar 1 FLF -0.0704
|
| 17 |
+
5 O2 22.4850 43.4790 3.7410 O.co2 1 FLF -0.5647
|
| 18 |
+
6 C4 18.4910 40.4910 4.6800 C.ar 1 FLF -0.0696
|
| 19 |
+
7 C5 19.2550 41.3040 5.5150 C.ar 1 FLF -0.0360
|
| 20 |
+
8 C6 20.3730 42.0190 5.0170 C.ar 1 FLF 0.0733
|
| 21 |
+
9 C7 21.8500 42.6210 3.1450 C.2 1 FLF 0.0568
|
| 22 |
+
10 N 21.1820 42.8760 5.8280 N.pl3 1 FLF -0.2670
|
| 23 |
+
11 C1' 21.3260 43.0600 7.2240 C.ar 1 FLF 0.0885
|
| 24 |
+
12 C2' 21.1170 41.9060 7.9620 C.ar 1 FLF -0.0104
|
| 25 |
+
13 C3' 21.2220 41.9380 9.3210 C.ar 1 FLF 0.0370
|
| 26 |
+
14 C4' 21.5400 43.1240 10.0140 C.ar 1 FLF -0.0423
|
| 27 |
+
15 C5' 21.7530 44.2990 9.2750 C.ar 1 FLF -0.0405
|
| 28 |
+
16 C6' 21.6480 44.2720 7.8830 C.ar 1 FLF -0.0099
|
| 29 |
+
17 C7' 20.9890 40.6720 10.0870 C.3 1 FLF 0.3736
|
| 30 |
+
18 F1 21.2360 39.5570 9.3790 F 1 FLF -0.2207
|
| 31 |
+
19 F2 21.7360 40.5430 11.1880 F 1 FLF -0.2207
|
| 32 |
+
20 F3 19.7230 40.5290 10.5020 F 1 FLF -0.2207
|
| 33 |
+
21 H1 20.1929 40.9700 1.7957 H 1 FLF 0.0619
|
| 34 |
+
22 H2 18.2362 39.7422 2.6729 H 1 FLF 0.0521
|
| 35 |
+
23 H3 17.6379 39.9535 5.0779 H 1 FLF 0.0607
|
| 36 |
+
24 H4 18.9900 41.3910 6.5625 H 1 FLF 0.0537
|
| 37 |
+
25 H5 21.7931 43.4941 5.2753 H 1 FLF 0.2099
|
| 38 |
+
26 H6 20.8701 40.9780 7.4590 H 1 FLF 0.0744
|
| 39 |
+
27 H7 21.6185 43.1287 11.0952 H 1 FLF 0.0764
|
| 40 |
+
28 H8 21.9982 45.2242 9.7838 H 1 FLF 0.0671
|
| 41 |
+
29 H9 21.8124 45.1761 7.3080 H 1 FLF 0.0783
|
| 42 |
+
@<TRIPOS>BOND
|
| 43 |
+
1 1 9 1
|
| 44 |
+
2 1 8 ar
|
| 45 |
+
3 1 3 ar
|
| 46 |
+
4 3 4 ar
|
| 47 |
+
5 4 6 ar
|
| 48 |
+
6 6 7 ar
|
| 49 |
+
7 7 8 ar
|
| 50 |
+
8 8 10 1
|
| 51 |
+
9 10 11 1
|
| 52 |
+
10 11 16 ar
|
| 53 |
+
11 11 12 ar
|
| 54 |
+
12 12 13 ar
|
| 55 |
+
13 13 17 1
|
| 56 |
+
14 13 14 ar
|
| 57 |
+
15 14 15 ar
|
| 58 |
+
16 15 16 ar
|
| 59 |
+
17 9 2 ar
|
| 60 |
+
18 9 5 ar
|
| 61 |
+
19 17 18 1
|
| 62 |
+
20 17 20 1
|
| 63 |
+
21 17 19 1
|
| 64 |
+
22 3 21 1
|
| 65 |
+
23 4 22 1
|
| 66 |
+
24 6 23 1
|
| 67 |
+
25 7 24 1
|
| 68 |
+
26 10 25 1
|
| 69 |
+
27 12 26 1
|
| 70 |
+
28 14 27 1
|
| 71 |
+
29 15 28 1
|
| 72 |
+
30 16 29 1
|
| 73 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 74 |
+
1 FLF 1
|
| 75 |
+
|
1bm7/1bm7_ligand.sdf
ADDED
|
@@ -0,0 +1,67 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1bm7_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
30 31 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
20.6990 41.8890 3.6790 C 0 0 0 0 0
|
| 6 |
+
22.1040 42.6810 1.8300 O 0 0 0 0 0
|
| 7 |
+
19.9260 41.0650 2.8420 C 0 0 0 0 0
|
| 8 |
+
18.8260 40.3700 3.3310 C 0 0 0 0 0
|
| 9 |
+
22.4850 43.4790 3.7410 O 0 0 0 0 0
|
| 10 |
+
18.4910 40.4910 4.6800 C 0 0 0 0 0
|
| 11 |
+
19.2550 41.3040 5.5150 C 0 0 0 0 0
|
| 12 |
+
20.3730 42.0190 5.0170 C 0 0 0 0 0
|
| 13 |
+
21.8500 42.6210 3.1450 C 0 0 0 0 0
|
| 14 |
+
21.1820 42.8760 5.8280 N 0 0 0 0 0
|
| 15 |
+
21.3260 43.0600 7.2240 C 0 0 0 0 0
|
| 16 |
+
21.1170 41.9060 7.9620 C 0 0 0 0 0
|
| 17 |
+
21.2220 41.9380 9.3210 C 0 0 0 0 0
|
| 18 |
+
21.5400 43.1240 10.0140 C 0 0 0 0 0
|
| 19 |
+
21.7530 44.2990 9.2750 C 0 0 0 0 0
|
| 20 |
+
21.6480 44.2720 7.8830 C 0 0 0 0 0
|
| 21 |
+
20.9890 40.6720 10.0870 C 0 0 0 0 0
|
| 22 |
+
21.2360 39.5570 9.3790 F 0 0 0 0 0
|
| 23 |
+
21.7360 40.5430 11.1880 F 0 0 0 0 0
|
| 24 |
+
19.7230 40.5290 10.5020 F 0 0 0 0 0
|
| 25 |
+
21.5989 42.0023 1.3764 H 0 0 0 0 0
|
| 26 |
+
20.1944 40.9694 1.7899 H 0 0 0 0 0
|
| 27 |
+
18.2329 39.7388 2.6693 H 0 0 0 0 0
|
| 28 |
+
17.6331 39.9505 5.0801 H 0 0 0 0 0
|
| 29 |
+
18.9885 41.3915 6.5683 H 0 0 0 0 0
|
| 30 |
+
21.7872 43.4881 5.2807 H 0 0 0 0 0
|
| 31 |
+
20.8687 40.9729 7.4562 H 0 0 0 0 0
|
| 32 |
+
21.6189 43.1288 11.1011 H 0 0 0 0 0
|
| 33 |
+
21.9996 45.2294 9.7866 H 0 0 0 0 0
|
| 34 |
+
21.8134 45.1811 7.3048 H 0 0 0 0 0
|
| 35 |
+
1 9 1 0 0 0
|
| 36 |
+
1 8 4 0 0 0
|
| 37 |
+
1 3 4 0 0 0
|
| 38 |
+
3 4 4 0 0 0
|
| 39 |
+
4 6 4 0 0 0
|
| 40 |
+
6 7 4 0 0 0
|
| 41 |
+
7 8 4 0 0 0
|
| 42 |
+
8 10 1 0 0 0
|
| 43 |
+
10 11 1 0 0 0
|
| 44 |
+
11 16 4 0 0 0
|
| 45 |
+
11 12 4 0 0 0
|
| 46 |
+
12 13 4 0 0 0
|
| 47 |
+
13 17 1 0 0 0
|
| 48 |
+
13 14 4 0 0 0
|
| 49 |
+
14 15 4 0 0 0
|
| 50 |
+
15 16 4 0 0 0
|
| 51 |
+
9 2 1 0 0 0
|
| 52 |
+
9 5 2 0 0 0
|
| 53 |
+
17 18 1 0 0 0
|
| 54 |
+
17 20 1 0 0 0
|
| 55 |
+
17 19 1 0 0 0
|
| 56 |
+
2 21 1 0 0 0
|
| 57 |
+
3 22 1 0 0 0
|
| 58 |
+
4 23 1 0 0 0
|
| 59 |
+
6 24 1 0 0 0
|
| 60 |
+
7 25 1 0 0 0
|
| 61 |
+
10 26 1 0 0 0
|
| 62 |
+
12 27 1 0 0 0
|
| 63 |
+
14 28 1 0 0 0
|
| 64 |
+
15 29 1 0 0 0
|
| 65 |
+
16 30 1 0 0 0
|
| 66 |
+
M END
|
| 67 |
+
$$$$
|
1bm7/1bm7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1bm7/1bm7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1dkd/1dkd_ligand.mol2
ADDED
|
@@ -0,0 +1,397 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
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|
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|
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|
|
|
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|
|
|
|
|
|
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|
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|
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|
|
|
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|
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|
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|
|
|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
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|
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|
|
|
|
|
|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1dkd_ligand
|
| 7 |
+
187 194 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 28.7250 56.6320 27.7230 N.4 1 TRP 0.2388
|
| 14 |
+
2 CA 29.8600 57.3380 27.0590 C.3 1 TRP 0.0691
|
| 15 |
+
3 C 29.5060 57.7810 25.6460 C.2 1 TRP 0.2280
|
| 16 |
+
4 O 28.9340 57.0170 24.8700 O.2 1 TRP -0.3906
|
| 17 |
+
5 CB 31.0940 56.4290 27.0120 C.3 1 TRP 0.0245
|
| 18 |
+
6 CG 31.6700 56.1320 28.3620 C.2 1 TRP -0.0386
|
| 19 |
+
7 CD1 30.9940 55.6780 29.4590 C.2 1 TRP 0.0168
|
| 20 |
+
8 CD2 33.0390 56.2670 28.7610 C.ar 1 TRP -0.0213
|
| 21 |
+
9 NE1 31.8590 55.5250 30.5180 N.pl3 1 TRP -0.2890
|
| 22 |
+
10 CE2 33.1200 55.8800 30.1170 C.ar 1 TRP 0.0603
|
| 23 |
+
11 CE3 34.2070 56.6780 28.1050 C.ar 1 TRP -0.0747
|
| 24 |
+
12 CZ2 34.3220 55.8910 30.8310 C.ar 1 TRP -0.0443
|
| 25 |
+
13 CZ3 35.4060 56.6880 28.8160 C.ar 1 TRP -0.0792
|
| 26 |
+
14 CH2 35.4510 56.2960 30.1670 C.ar 1 TRP -0.0768
|
| 27 |
+
15 N 29.8570 59.0230 25.3230 N.am 1 MET -0.2609
|
| 28 |
+
16 CA 29.5960 59.5990 24.0060 C.3 1 MET 0.1318
|
| 29 |
+
17 C 30.8850 59.6140 23.1970 C.2 1 MET 0.2040
|
| 30 |
+
18 O 31.9570 59.3250 23.7230 O.2 1 MET -0.3944
|
| 31 |
+
19 CB 29.0980 61.0360 24.1450 C.3 1 MET -0.0034
|
| 32 |
+
20 CG 27.9020 61.2090 25.0490 C.3 1 MET -0.0024
|
| 33 |
+
21 SD 27.5440 62.9560 25.3030 S.3 1 MET -0.1639
|
| 34 |
+
22 CE 28.4710 63.2640 26.7930 C.3 1 MET -0.0181
|
| 35 |
+
23 N 30.7720 59.9730 21.9240 N.am 1 THR -0.2613
|
| 36 |
+
24 CA 31.9230 60.0390 21.0360 C.3 1 THR 0.1565
|
| 37 |
+
25 C 31.9050 61.3330 20.2300 C.2 1 THR 0.2065
|
| 38 |
+
26 O 31.0760 61.4990 19.3410 O.2 1 THR -0.3943
|
| 39 |
+
27 CB 31.9260 58.8660 20.0450 C.3 1 THR 0.0924
|
| 40 |
+
28 OG1 31.9170 57.6290 20.7670 O.3 1 THR -0.3874
|
| 41 |
+
29 CG2 33.1670 58.9220 19.1620 C.3 1 THR -0.0346
|
| 42 |
+
30 N 32.8190 62.2480 20.5330 N.am 1 THR -0.2613
|
| 43 |
+
31 CA 32.8840 63.5100 19.8070 C.3 1 THR 0.1567
|
| 44 |
+
32 C 32.9310 63.2180 18.3060 C.2 1 THR 0.2090
|
| 45 |
+
33 O 33.2450 62.1010 17.8940 O.2 1 THR -0.3941
|
| 46 |
+
34 CB 34.1490 64.3080 20.1710 C.3 1 THR 0.0924
|
| 47 |
+
35 OG1 35.3110 63.5810 19.7440 O.3 1 THR -0.3874
|
| 48 |
+
36 CG2 34.2200 64.5530 21.6720 C.3 1 THR -0.0346
|
| 49 |
+
37 N 32.6110 64.2180 17.4670 N.am 1 PRO -0.2498
|
| 50 |
+
38 CA 32.6450 63.9980 16.0190 C.3 1 PRO 0.1338
|
| 51 |
+
39 C 34.0300 63.5240 15.5840 C.2 1 PRO 0.2042
|
| 52 |
+
40 O 34.1700 62.8630 14.5560 O.2 1 PRO -0.3944
|
| 53 |
+
41 CB 32.3060 65.3730 15.4530 C.3 1 PRO -0.0104
|
| 54 |
+
42 CG 31.3800 65.9240 16.4790 C.3 1 PRO -0.0281
|
| 55 |
+
43 CD 32.0690 65.5520 17.7770 C.3 1 PRO 0.0369
|
| 56 |
+
44 N 35.0540 63.8620 16.3640 N.am 1 TRP -0.2627
|
| 57 |
+
45 CA 36.3990 63.4340 16.0140 C.3 1 TRP 0.1352
|
| 58 |
+
46 C 36.7960 62.1140 16.6720 C.2 1 TRP 0.2050
|
| 59 |
+
47 O 37.9670 61.7380 16.6620 O.2 1 TRP -0.3943
|
| 60 |
+
48 CB 37.4300 64.5290 16.3140 C.3 1 TRP 0.0042
|
| 61 |
+
49 CG 37.3820 65.1090 17.6920 C.2 1 TRP -0.0418
|
| 62 |
+
50 CD1 36.4480 65.9740 18.1880 C.2 1 TRP 0.0167
|
| 63 |
+
51 CD2 38.3310 64.8980 18.7440 C.ar 1 TRP -0.0214
|
| 64 |
+
52 NE1 36.7580 66.3190 19.4840 N.pl3 1 TRP -0.2890
|
| 65 |
+
53 CE2 37.9090 65.6720 19.8500 C.ar 1 TRP 0.0603
|
| 66 |
+
54 CE3 39.4990 64.1300 18.8610 C.ar 1 TRP -0.0747
|
| 67 |
+
55 CZ2 38.6130 65.7020 21.0540 C.ar 1 TRP -0.0443
|
| 68 |
+
56 CZ3 40.1970 64.1600 20.0560 C.ar 1 TRP -0.0792
|
| 69 |
+
57 CH2 39.7530 64.9410 21.1380 C.ar 1 TRP -0.0768
|
| 70 |
+
58 N 35.8120 61.4150 17.2400 N.am 1 GLY -0.2663
|
| 71 |
+
59 CA 36.0640 60.1080 17.8300 C.3 1 GLY 0.1201
|
| 72 |
+
60 C 36.5290 59.9410 19.2640 C.2 1 GLY 0.2009
|
| 73 |
+
61 O 36.9240 58.8370 19.6490 O.2 1 GLY -0.3947
|
| 74 |
+
62 N 36.4800 61.0000 20.0640 N.am 1 PHE -0.2622
|
| 75 |
+
63 CA 36.9150 60.9050 21.4520 C.3 1 PHE 0.1404
|
| 76 |
+
64 C 35.7530 60.3610 22.2850 C.2 1 PHE 0.2060
|
| 77 |
+
65 O 34.6840 60.9670 22.3510 O.2 1 PHE -0.3942
|
| 78 |
+
66 CB 37.3490 62.2870 21.9630 C.3 1 PHE 0.0214
|
| 79 |
+
67 CG 38.1380 62.2490 23.2500 C.ar 1 PHE -0.0386
|
| 80 |
+
68 CD1 39.5310 62.2520 23.2300 C.ar 1 PHE -0.0601
|
| 81 |
+
69 CD2 37.4900 62.2160 24.4760 C.ar 1 PHE -0.0601
|
| 82 |
+
70 CE1 40.2700 62.2250 24.4130 C.ar 1 PHE -0.0686
|
| 83 |
+
71 CE2 38.2080 62.1860 25.6670 C.ar 1 PHE -0.0686
|
| 84 |
+
72 CZ 39.6090 62.1900 25.6380 C.ar 1 PHE -0.0687
|
| 85 |
+
73 N 35.9770 59.2110 22.9120 N.am 1 LEU -0.2636
|
| 86 |
+
74 CA 34.9720 58.5440 23.7360 C.3 1 LEU 0.1312
|
| 87 |
+
75 C 35.0430 59.0430 25.1760 C.2 1 LEU 0.2040
|
| 88 |
+
76 O 36.0790 58.9210 25.8190 O.2 1 LEU -0.3944
|
| 89 |
+
77 CB 35.2190 57.0350 23.6910 C.3 1 LEU -0.0101
|
| 90 |
+
78 CG 34.2480 56.0620 24.3570 C.3 1 LEU -0.0425
|
| 91 |
+
79 CD1 32.8730 56.1600 23.7050 C.3 1 LEU -0.0625
|
| 92 |
+
80 CD2 34.7990 54.6450 24.2150 C.3 1 LEU -0.0625
|
| 93 |
+
81 N 33.9440 59.5900 25.6900 N.am 1 HIS -0.2619
|
| 94 |
+
82 CA 33.9360 60.1140 27.0550 C.3 1 HIS 0.1423
|
| 95 |
+
83 C 32.5560 60.0720 27.7130 C.2 1 HIS 0.2079
|
| 96 |
+
84 O 31.5350 59.9740 27.0360 O.2 1 HIS -0.3940
|
| 97 |
+
85 CB 34.4360 61.5530 27.0460 C.3 1 HIS 0.0427
|
| 98 |
+
86 CG 33.5020 62.5050 26.3690 C.2 1 HIS 0.0561
|
| 99 |
+
87 ND1 32.4510 63.1090 27.0250 N.pl3 1 HIS -0.2623
|
| 100 |
+
88 CD2 33.4420 62.9360 25.0870 C.2 1 HIS -0.0276
|
| 101 |
+
89 CE1 31.7860 63.8740 26.1780 C.2 1 HIS 0.0875
|
| 102 |
+
90 NE2 32.3670 63.7850 24.9950 N.2 1 HIS -0.3437
|
| 103 |
+
91 N 32.5160 60.1610 29.0510 N.am 1 PRO -0.2554
|
| 104 |
+
92 CA 31.2660 60.1340 29.8200 C.3 1 PRO 0.0972
|
| 105 |
+
93 C 30.4320 61.4010 29.6130 C.2 1 PRO 0.0603
|
| 106 |
+
94 O 30.9720 62.3870 29.0670 O.co2 1 PRO -0.5666
|
| 107 |
+
95 CB 31.7480 60.0110 31.2690 C.3 1 PRO -0.0159
|
| 108 |
+
96 CG 33.1300 59.4290 31.1480 C.3 1 PRO -0.0288
|
| 109 |
+
97 CD 33.6770 60.1620 29.9570 C.3 1 PRO 0.0362
|
| 110 |
+
98 OXT 29.2500 61.3970 30.0190 O.co2 1 PRO -0.5666
|
| 111 |
+
99 H1 28.9989 56.3561 28.6530 H 1 TRP 0.2016
|
| 112 |
+
100 H2 28.4795 55.8135 27.1883 H 1 TRP 0.2016
|
| 113 |
+
101 H3 27.9301 57.2496 27.7762 H 1 TRP 0.2016
|
| 114 |
+
102 H4 30.1026 58.2321 27.6521 H 1 TRP 0.1114
|
| 115 |
+
103 H5 31.8670 56.9227 26.4048 H 1 TRP 0.0430
|
| 116 |
+
104 H6 30.8079 55.4781 26.5389 H 1 TRP 0.0430
|
| 117 |
+
105 H7 29.9259 55.4678 29.4906 H 1 TRP 0.0795
|
| 118 |
+
106 H8 31.6005 55.1968 31.4595 H 1 TRP 0.2216
|
| 119 |
+
107 H9 34.1787 56.9822 27.0649 H 1 TRP 0.0540
|
| 120 |
+
108 H10 34.3599 55.5902 31.8718 H 1 TRP 0.0541
|
| 121 |
+
109 H11 36.3176 57.0025 28.3208 H 1 TRP 0.0510
|
| 122 |
+
110 H12 36.3983 56.3147 30.6936 H 1 TRP 0.0530
|
| 123 |
+
111 H13 30.3182 59.5851 26.0096 H 1 MET 0.1885
|
| 124 |
+
112 H14 28.8377 58.9946 23.4868 H 1 MET 0.0800
|
| 125 |
+
113 H15 28.8255 61.4016 23.1440 H 1 MET 0.0320
|
| 126 |
+
114 H16 29.9209 61.6456 24.5466 H 1 MET 0.0320
|
| 127 |
+
115 H17 28.1127 60.7385 26.0207 H 1 MET 0.0378
|
| 128 |
+
116 H18 27.0283 60.7245 24.5887 H 1 MET 0.0378
|
| 129 |
+
117 H19 28.3522 64.3171 27.0876 H 1 MET 0.0340
|
| 130 |
+
118 H20 29.5352 63.0514 26.6133 H 1 MET 0.0340
|
| 131 |
+
119 H21 28.0980 62.6137 27.5980 H 1 MET 0.0340
|
| 132 |
+
120 H22 29.8683 60.2052 21.5642 H 1 THR 0.1884
|
| 133 |
+
121 H23 32.8392 60.0016 21.6436 H 1 THR 0.0826
|
| 134 |
+
122 H24 31.0283 58.9258 19.4121 H 1 THR 0.0639
|
| 135 |
+
123 H25 31.9189 56.9048 20.1522 H 1 THR 0.2101
|
| 136 |
+
124 H26 33.1548 58.0765 18.4584 H 1 THR 0.0257
|
| 137 |
+
125 H27 34.0675 58.8627 19.7909 H 1 THR 0.0257
|
| 138 |
+
126 H28 33.1743 59.8671 18.5993 H 1 THR 0.0257
|
| 139 |
+
127 H29 33.4714 62.0685 21.2693 H 1 THR 0.1884
|
| 140 |
+
128 H30 31.9930 64.1096 20.0445 H 1 THR 0.0826
|
| 141 |
+
129 H31 34.1201 65.2781 19.6533 H 1 THR 0.0639
|
| 142 |
+
130 H32 36.0916 64.0736 19.9687 H 1 THR 0.2101
|
| 143 |
+
131 H33 35.1303 65.1237 21.9077 H 1 THR 0.0257
|
| 144 |
+
132 H34 34.2450 63.5885 22.2002 H 1 THR 0.0257
|
| 145 |
+
133 H35 33.3361 65.1239 21.9926 H 1 THR 0.0257
|
| 146 |
+
134 H36 31.8937 63.2548 15.7137 H 1 PRO 0.0802
|
| 147 |
+
135 H37 31.8106 65.2890 14.4745 H 1 PRO 0.0313
|
| 148 |
+
136 H38 33.2073 65.9960 15.3554 H 1 PRO 0.0313
|
| 149 |
+
137 H39 30.3862 65.4578 16.4088 H 1 PRO 0.0287
|
| 150 |
+
138 H40 31.2810 67.0151 16.3801 H 1 PRO 0.0287
|
| 151 |
+
139 H41 32.8724 66.2628 18.0205 H 1 PRO 0.0524
|
| 152 |
+
140 H42 31.3529 65.5082 18.6108 H 1 PRO 0.0524
|
| 153 |
+
141 H43 34.8992 64.4080 17.1873 H 1 TRP 0.1884
|
| 154 |
+
142 H44 36.4079 63.2660 14.9270 H 1 TRP 0.0815
|
| 155 |
+
143 H45 37.2704 65.3482 15.5974 H 1 TRP 0.0397
|
| 156 |
+
144 H46 38.4316 64.0999 16.1633 H 1 TRP 0.0397
|
| 157 |
+
145 H47 35.5823 66.3384 17.6369 H 1 TRP 0.0795
|
| 158 |
+
146 H48 36.2140 66.9585 20.0807 H 1 TRP 0.2216
|
| 159 |
+
147 H49 39.8481 63.5250 18.0320 H 1 TRP 0.0540
|
| 160 |
+
148 H50 38.2735 66.3024 21.8903 H 1 TRP 0.0541
|
| 161 |
+
149 H51 41.1014 63.5714 20.1596 H 1 TRP 0.0510
|
| 162 |
+
150 H52 40.3238 64.9423 22.0595 H 1 TRP 0.0530
|
| 163 |
+
151 H53 34.8870 61.7945 17.2609 H 1 GLY 0.1881
|
| 164 |
+
152 H54 36.8309 59.6312 17.2020 H 1 GLY 0.0763
|
| 165 |
+
153 H55 35.1213 59.5474 17.7466 H 1 GLY 0.0763
|
| 166 |
+
154 H56 36.1411 61.8718 19.7104 H 1 PHE 0.1885
|
| 167 |
+
155 H57 37.7678 60.2137 21.5221 H 1 PHE 0.0823
|
| 168 |
+
156 H58 36.4461 62.8930 22.1292 H 1 PHE 0.0474
|
| 169 |
+
157 H59 37.9717 62.7611 21.1901 H 1 PHE 0.0474
|
| 170 |
+
158 H60 40.0498 62.2757 22.2785 H 1 PHE 0.0557
|
| 171 |
+
159 H61 36.4064 62.2136 24.5065 H 1 PHE 0.0557
|
| 172 |
+
160 H62 41.3534 62.2312 24.3787 H 1 PHE 0.0599
|
| 173 |
+
161 H63 37.6847 62.1596 26.6159 H 1 PHE 0.0599
|
| 174 |
+
162 H64 40.1742 62.1660 26.5627 H 1 PHE 0.0559
|
| 175 |
+
163 H65 36.8753 58.7823 22.8153 H 1 LEU 0.1883
|
| 176 |
+
164 H66 33.9720 58.7604 23.3321 H 1 LEU 0.0800
|
| 177 |
+
165 H67 36.2015 56.8642 24.1552 H 1 LEU 0.0315
|
| 178 |
+
166 H68 35.2623 56.7560 22.6279 H 1 LEU 0.0315
|
| 179 |
+
167 H69 34.1573 56.3119 25.4244 H 1 LEU 0.0298
|
| 180 |
+
168 H70 32.1844 55.4549 24.1936 H 1 LEU 0.0232
|
| 181 |
+
169 H71 32.9552 55.9113 22.6366 H 1 LEU 0.0232
|
| 182 |
+
170 H72 32.4874 57.1844 23.8145 H 1 LEU 0.0232
|
| 183 |
+
171 H73 35.7900 54.5878 24.6889 H 1 LEU 0.0232
|
| 184 |
+
172 H74 34.8874 54.3911 23.1484 H 1 LEU 0.0232
|
| 185 |
+
173 H75 34.1166 53.9353 24.7055 H 1 LEU 0.0232
|
| 186 |
+
174 H76 33.1133 59.6433 25.1358 H 1 HIS 0.1885
|
| 187 |
+
175 H77 34.6218 59.5018 27.6590 H 1 HIS 0.0824
|
| 188 |
+
176 H78 35.4029 61.5824 26.5224 H 1 HIS 0.0491
|
| 189 |
+
177 H79 34.5727 61.8806 28.0871 H 1 HIS 0.0491
|
| 190 |
+
178 H80 32.2200 62.9834 28.0209 H 1 HIS 0.2386
|
| 191 |
+
179 H81 34.1195 62.6608 24.2800 H 1 HIS 0.0324
|
| 192 |
+
180 H82 30.9092 64.4750 26.4144 H 1 HIS 0.1149
|
| 193 |
+
181 H83 30.6603 59.2601 29.5382 H 1 PRO 0.0728
|
| 194 |
+
182 H84 31.0912 59.3412 31.8435 H 1 PRO 0.0306
|
| 195 |
+
183 H85 31.7809 60.9974 31.7546 H 1 PRO 0.0306
|
| 196 |
+
184 H86 33.0921 58.3447 30.9666 H 1 PRO 0.0286
|
| 197 |
+
185 H87 33.7279 59.6294 32.0493 H 1 PRO 0.0286
|
| 198 |
+
186 H88 33.9801 61.1861 30.2203 H 1 PRO 0.0524
|
| 199 |
+
187 H89 34.5317 59.6288 29.5151 H 1 PRO 0.0524
|
| 200 |
+
@<TRIPOS>BOND
|
| 201 |
+
1 1 2 1
|
| 202 |
+
2 2 3 1
|
| 203 |
+
3 2 5 1
|
| 204 |
+
4 3 4 2
|
| 205 |
+
5 3 15 am
|
| 206 |
+
6 5 6 1
|
| 207 |
+
7 6 7 2
|
| 208 |
+
8 6 8 1
|
| 209 |
+
9 7 9 1
|
| 210 |
+
10 8 10 ar
|
| 211 |
+
11 8 11 ar
|
| 212 |
+
12 9 10 1
|
| 213 |
+
13 10 12 ar
|
| 214 |
+
14 11 13 ar
|
| 215 |
+
15 12 14 ar
|
| 216 |
+
16 13 14 ar
|
| 217 |
+
17 15 16 1
|
| 218 |
+
18 16 17 1
|
| 219 |
+
19 16 19 1
|
| 220 |
+
20 17 18 2
|
| 221 |
+
21 17 23 am
|
| 222 |
+
22 19 20 1
|
| 223 |
+
23 20 21 1
|
| 224 |
+
24 21 22 1
|
| 225 |
+
25 23 24 1
|
| 226 |
+
26 24 25 1
|
| 227 |
+
27 24 27 1
|
| 228 |
+
28 25 26 2
|
| 229 |
+
29 25 30 am
|
| 230 |
+
30 27 28 1
|
| 231 |
+
31 27 29 1
|
| 232 |
+
32 30 31 1
|
| 233 |
+
33 31 32 1
|
| 234 |
+
34 31 34 1
|
| 235 |
+
35 32 33 2
|
| 236 |
+
36 32 37 am
|
| 237 |
+
37 34 35 1
|
| 238 |
+
38 34 36 1
|
| 239 |
+
39 37 38 1
|
| 240 |
+
40 37 43 1
|
| 241 |
+
41 38 39 1
|
| 242 |
+
42 38 41 1
|
| 243 |
+
43 39 40 2
|
| 244 |
+
44 39 44 am
|
| 245 |
+
45 41 42 1
|
| 246 |
+
46 42 43 1
|
| 247 |
+
47 44 45 1
|
| 248 |
+
48 45 46 1
|
| 249 |
+
49 45 48 1
|
| 250 |
+
50 46 47 2
|
| 251 |
+
51 46 58 am
|
| 252 |
+
52 48 49 1
|
| 253 |
+
53 49 50 2
|
| 254 |
+
54 49 51 1
|
| 255 |
+
55 50 52 1
|
| 256 |
+
56 51 53 ar
|
| 257 |
+
57 51 54 ar
|
| 258 |
+
58 52 53 1
|
| 259 |
+
59 53 55 ar
|
| 260 |
+
60 54 56 ar
|
| 261 |
+
61 55 57 ar
|
| 262 |
+
62 56 57 ar
|
| 263 |
+
63 58 59 1
|
| 264 |
+
64 59 60 1
|
| 265 |
+
65 60 61 2
|
| 266 |
+
66 60 62 am
|
| 267 |
+
67 62 63 1
|
| 268 |
+
68 63 64 1
|
| 269 |
+
69 63 66 1
|
| 270 |
+
70 64 65 2
|
| 271 |
+
71 64 73 am
|
| 272 |
+
72 66 67 1
|
| 273 |
+
73 67 68 ar
|
| 274 |
+
74 67 69 ar
|
| 275 |
+
75 68 70 ar
|
| 276 |
+
76 69 71 ar
|
| 277 |
+
77 70 72 ar
|
| 278 |
+
78 71 72 ar
|
| 279 |
+
79 73 74 1
|
| 280 |
+
80 74 75 1
|
| 281 |
+
81 74 77 1
|
| 282 |
+
82 75 76 2
|
| 283 |
+
83 75 81 am
|
| 284 |
+
84 77 78 1
|
| 285 |
+
85 78 79 1
|
| 286 |
+
86 78 80 1
|
| 287 |
+
87 81 82 1
|
| 288 |
+
88 82 83 1
|
| 289 |
+
89 82 85 1
|
| 290 |
+
90 83 84 2
|
| 291 |
+
91 83 91 am
|
| 292 |
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92 85 86 1
|
| 293 |
+
93 86 87 1
|
| 294 |
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94 86 88 2
|
| 295 |
+
95 87 89 1
|
| 296 |
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96 88 90 1
|
| 297 |
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97 89 90 2
|
| 298 |
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98 91 92 1
|
| 299 |
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99 91 97 1
|
| 300 |
+
100 92 93 1
|
| 301 |
+
101 92 95 1
|
| 302 |
+
102 93 94 ar
|
| 303 |
+
103 93 98 ar
|
| 304 |
+
104 95 96 1
|
| 305 |
+
105 96 97 1
|
| 306 |
+
106 1 99 1
|
| 307 |
+
107 1 100 1
|
| 308 |
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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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|
| 315 |
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|
| 316 |
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116 13 109 1
|
| 317 |
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117 14 110 1
|
| 318 |
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118 15 111 1
|
| 319 |
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119 16 112 1
|
| 320 |
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120 19 113 1
|
| 321 |
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121 19 114 1
|
| 322 |
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122 20 115 1
|
| 323 |
+
123 20 116 1
|
| 324 |
+
124 22 117 1
|
| 325 |
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125 22 118 1
|
| 326 |
+
126 22 119 1
|
| 327 |
+
127 23 120 1
|
| 328 |
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128 24 121 1
|
| 329 |
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129 27 122 1
|
| 330 |
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130 28 123 1
|
| 331 |
+
131 29 124 1
|
| 332 |
+
132 29 125 1
|
| 333 |
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133 29 126 1
|
| 334 |
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134 30 127 1
|
| 335 |
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135 31 128 1
|
| 336 |
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136 34 129 1
|
| 337 |
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137 35 130 1
|
| 338 |
+
138 36 131 1
|
| 339 |
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139 36 132 1
|
| 340 |
+
140 36 133 1
|
| 341 |
+
141 38 134 1
|
| 342 |
+
142 41 135 1
|
| 343 |
+
143 41 136 1
|
| 344 |
+
144 42 137 1
|
| 345 |
+
145 42 138 1
|
| 346 |
+
146 43 139 1
|
| 347 |
+
147 43 140 1
|
| 348 |
+
148 44 141 1
|
| 349 |
+
149 45 142 1
|
| 350 |
+
150 48 143 1
|
| 351 |
+
151 48 144 1
|
| 352 |
+
152 50 145 1
|
| 353 |
+
153 52 146 1
|
| 354 |
+
154 54 147 1
|
| 355 |
+
155 55 148 1
|
| 356 |
+
156 56 149 1
|
| 357 |
+
157 57 150 1
|
| 358 |
+
158 58 151 1
|
| 359 |
+
159 59 152 1
|
| 360 |
+
160 59 153 1
|
| 361 |
+
161 62 154 1
|
| 362 |
+
162 63 155 1
|
| 363 |
+
163 66 156 1
|
| 364 |
+
164 66 157 1
|
| 365 |
+
165 68 158 1
|
| 366 |
+
166 69 159 1
|
| 367 |
+
167 70 160 1
|
| 368 |
+
168 71 161 1
|
| 369 |
+
169 72 162 1
|
| 370 |
+
170 73 163 1
|
| 371 |
+
171 74 164 1
|
| 372 |
+
172 77 165 1
|
| 373 |
+
173 77 166 1
|
| 374 |
+
174 78 167 1
|
| 375 |
+
175 79 168 1
|
| 376 |
+
176 79 169 1
|
| 377 |
+
177 79 170 1
|
| 378 |
+
178 80 171 1
|
| 379 |
+
179 80 172 1
|
| 380 |
+
180 80 173 1
|
| 381 |
+
181 81 174 1
|
| 382 |
+
182 82 175 1
|
| 383 |
+
183 85 176 1
|
| 384 |
+
184 85 177 1
|
| 385 |
+
185 87 178 1
|
| 386 |
+
186 88 179 1
|
| 387 |
+
187 89 180 1
|
| 388 |
+
188 92 181 1
|
| 389 |
+
189 95 182 1
|
| 390 |
+
190 95 183 1
|
| 391 |
+
191 96 184 1
|
| 392 |
+
192 96 185 1
|
| 393 |
+
193 97 186 1
|
| 394 |
+
194 97 187 1
|
| 395 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 396 |
+
1 TRP 1
|
| 397 |
+
|
1dkd/1dkd_ligand.sdf
ADDED
|
@@ -0,0 +1,383 @@
|
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|
|
| 1 |
+
1dkd_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
185192 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
28.7250 56.6320 27.7230 N 0 3 0 0 0
|
| 6 |
+
29.8600 57.3380 27.0590 C 0 0 0 0 0
|
| 7 |
+
29.5060 57.7810 25.6460 C 0 0 0 0 0
|
| 8 |
+
28.9340 57.0170 24.8700 O 0 0 0 0 0
|
| 9 |
+
31.0940 56.4290 27.0120 C 0 0 0 0 0
|
| 10 |
+
31.6700 56.1320 28.3620 C 0 0 0 0 0
|
| 11 |
+
30.9940 55.6780 29.4590 C 0 0 0 0 0
|
| 12 |
+
33.0390 56.2670 28.7610 C 0 0 0 0 0
|
| 13 |
+
31.8590 55.5250 30.5180 N 0 0 0 0 0
|
| 14 |
+
33.1200 55.8800 30.1170 C 0 0 0 0 0
|
| 15 |
+
34.2070 56.6780 28.1050 C 0 0 0 0 0
|
| 16 |
+
34.3220 55.8910 30.8310 C 0 0 0 0 0
|
| 17 |
+
35.4060 56.6880 28.8160 C 0 0 0 0 0
|
| 18 |
+
35.4510 56.2960 30.1670 C 0 0 0 0 0
|
| 19 |
+
29.8570 59.0230 25.3230 N 0 0 0 0 0
|
| 20 |
+
29.5960 59.5990 24.0060 C 0 0 0 0 0
|
| 21 |
+
30.8850 59.6140 23.1970 C 0 0 0 0 0
|
| 22 |
+
31.9570 59.3250 23.7230 O 0 0 0 0 0
|
| 23 |
+
29.0980 61.0360 24.1450 C 0 0 0 0 0
|
| 24 |
+
27.9020 61.2090 25.0490 C 0 0 0 0 0
|
| 25 |
+
27.5440 62.9560 25.3030 S 0 0 0 0 0
|
| 26 |
+
28.4710 63.2640 26.7930 C 0 0 0 0 0
|
| 27 |
+
30.7720 59.9730 21.9240 N 0 0 0 0 0
|
| 28 |
+
31.9230 60.0390 21.0360 C 0 0 0 0 0
|
| 29 |
+
31.9050 61.3330 20.2300 C 0 0 0 0 0
|
| 30 |
+
31.0760 61.4990 19.3410 O 0 0 0 0 0
|
| 31 |
+
31.9260 58.8660 20.0450 C 0 0 0 0 0
|
| 32 |
+
31.9170 57.6290 20.7670 O 0 0 0 0 0
|
| 33 |
+
33.1670 58.9220 19.1620 C 0 0 0 0 0
|
| 34 |
+
32.8190 62.2480 20.5330 N 0 0 0 0 0
|
| 35 |
+
32.8840 63.5100 19.8070 C 0 0 0 0 0
|
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85174 1 0 0 0
|
| 371 |
+
85175 1 0 0 0
|
| 372 |
+
88176 1 0 0 0
|
| 373 |
+
89177 1 0 0 0
|
| 374 |
+
92178 1 0 0 0
|
| 375 |
+
95179 1 0 0 0
|
| 376 |
+
95180 1 0 0 0
|
| 377 |
+
96181 1 0 0 0
|
| 378 |
+
96182 1 0 0 0
|
| 379 |
+
97183 1 0 0 0
|
| 380 |
+
97184 1 0 0 0
|
| 381 |
+
98185 1 0 0 0
|
| 382 |
+
M END
|
| 383 |
+
$$$$
|
1dkd/1dkd_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1104 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N GLU A 1 69.560 71.689 27.283 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA GLU A 1 68.843 72.348 28.371 1.00 0.00 C
|
| 4 |
+
ATOM 3 C GLU A 1 67.514 71.655 28.655 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB GLU A 1 68.607 73.824 28.044 1.00 0.00 C
|
| 6 |
+
ATOM 5 O GLU A 1 66.731 71.402 27.737 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG GLU A 1 68.410 74.702 29.271 1.00 0.00 C
|
| 8 |
+
ATOM 7 CD GLU A 1 68.175 76.166 28.930 1.00 0.00 C
|
| 9 |
+
ATOM 8 OE1 GLU A 1 68.256 76.532 27.736 1.00 0.00 O
|
| 10 |
+
ATOM 9 OE2 GLU A 1 67.910 76.953 29.866 1.00 0.00 O
|
| 11 |
+
ATOM 10 N GLY A 2 67.537 70.860 29.768 1.00 0.00 N
|
| 12 |
+
ATOM 11 CA GLY A 2 66.357 70.088 30.124 1.00 0.00 C
|
| 13 |
+
ATOM 12 C GLY A 2 66.007 70.180 31.597 1.00 0.00 C
|
| 14 |
+
ATOM 13 O GLY A 2 66.630 70.939 32.342 1.00 0.00 O
|
| 15 |
+
ATOM 14 N MET A 3 64.930 69.628 31.912 1.00 0.00 N
|
| 16 |
+
ATOM 15 CA MET A 3 64.423 69.606 33.281 1.00 0.00 C
|
| 17 |
+
ATOM 16 C MET A 3 63.928 68.212 33.656 1.00 0.00 C
|
| 18 |
+
ATOM 17 CB MET A 3 63.295 70.625 33.454 1.00 0.00 C
|
| 19 |
+
ATOM 18 O MET A 3 63.267 67.548 32.855 1.00 0.00 O
|
| 20 |
+
ATOM 19 CG MET A 3 62.724 70.675 34.861 1.00 0.00 C
|
| 21 |
+
ATOM 20 SD MET A 3 61.332 71.861 35.013 1.00 0.00 S
|
| 22 |
+
ATOM 21 CE MET A 3 62.251 73.419 35.149 1.00 0.00 C
|
| 23 |
+
ATOM 22 N GLN A 4 64.317 67.798 34.789 1.00 0.00 N
|
| 24 |
+
ATOM 23 CA GLN A 4 63.808 66.555 35.358 1.00 0.00 C
|
| 25 |
+
ATOM 24 C GLN A 4 63.167 66.798 36.722 1.00 0.00 C
|
| 26 |
+
ATOM 25 CB GLN A 4 64.929 65.522 35.482 1.00 0.00 C
|
| 27 |
+
ATOM 26 O GLN A 4 63.679 67.579 37.526 1.00 0.00 O
|
| 28 |
+
ATOM 27 CG GLN A 4 64.471 64.182 36.041 1.00 0.00 C
|
| 29 |
+
ATOM 28 CD GLN A 4 65.591 63.160 36.108 1.00 0.00 C
|
| 30 |
+
ATOM 29 NE2 GLN A 4 65.441 62.173 36.984 1.00 0.00 N
|
| 31 |
+
ATOM 30 OE1 GLN A 4 66.581 63.257 35.377 1.00 0.00 O
|
| 32 |
+
ATOM 31 N PHE A 5 62.062 66.137 36.989 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA PHE A 5 61.446 66.209 38.310 1.00 0.00 C
|
| 34 |
+
ATOM 33 C PHE A 5 60.873 64.856 38.714 1.00 0.00 C
|
| 35 |
+
ATOM 34 CB PHE A 5 60.344 67.274 38.333 1.00 0.00 C
|
| 36 |
+
ATOM 35 O PHE A 5 60.676 63.982 37.868 1.00 0.00 O
|
| 37 |
+
ATOM 36 CG PHE A 5 59.318 67.108 37.244 1.00 0.00 C
|
| 38 |
+
ATOM 37 CD1 PHE A 5 59.491 67.720 36.009 1.00 0.00 C
|
| 39 |
+
ATOM 38 CD2 PHE A 5 58.180 66.342 37.457 1.00 0.00 C
|
| 40 |
+
ATOM 39 CE1 PHE A 5 58.542 67.568 34.999 1.00 0.00 C
|
| 41 |
+
ATOM 40 CE2 PHE A 5 57.228 66.186 36.454 1.00 0.00 C
|
| 42 |
+
ATOM 41 CZ PHE A 5 57.411 66.802 35.226 1.00 0.00 C
|
| 43 |
+
ATOM 42 N ASP A 6 60.610 64.675 40.000 1.00 0.00 N
|
| 44 |
+
ATOM 43 CA ASP A 6 60.323 63.376 40.598 1.00 0.00 C
|
| 45 |
+
ATOM 44 C ASP A 6 58.827 63.070 40.555 1.00 0.00 C
|
| 46 |
+
ATOM 45 CB ASP A 6 60.830 63.325 42.041 1.00 0.00 C
|
| 47 |
+
ATOM 46 O ASP A 6 58.215 62.795 41.590 1.00 0.00 O
|
| 48 |
+
ATOM 47 CG ASP A 6 60.232 64.411 42.918 1.00 0.00 C
|
| 49 |
+
ATOM 48 OD1 ASP A 6 59.557 65.320 42.388 1.00 0.00 O
|
| 50 |
+
ATOM 49 OD2 ASP A 6 60.441 64.359 44.149 1.00 0.00 O
|
| 51 |
+
ATOM 50 N ARG A 7 58.159 63.104 39.430 1.00 0.00 N
|
| 52 |
+
ATOM 51 CA ARG A 7 56.792 62.667 39.164 1.00 0.00 C
|
| 53 |
+
ATOM 52 C ARG A 7 56.721 61.840 37.885 1.00 0.00 C
|
| 54 |
+
ATOM 53 CB ARG A 7 55.853 63.870 39.064 1.00 0.00 C
|
| 55 |
+
ATOM 54 O ARG A 7 57.170 62.284 36.827 1.00 0.00 O
|
| 56 |
+
ATOM 55 CG ARG A 7 55.896 64.789 40.274 1.00 0.00 C
|
| 57 |
+
ATOM 56 CD ARG A 7 55.420 64.082 41.536 1.00 0.00 C
|
| 58 |
+
ATOM 57 NE ARG A 7 55.409 64.982 42.687 1.00 0.00 N
|
| 59 |
+
ATOM 58 NH1 ARG A 7 53.943 63.703 43.933 1.00 0.00 N
|
| 60 |
+
ATOM 59 NH2 ARG A 7 54.771 65.664 44.784 1.00 0.00 N
|
| 61 |
+
ATOM 60 CZ ARG A 7 54.708 64.781 43.798 1.00 0.00 C
|
| 62 |
+
ATOM 61 N GLY A 8 56.189 60.618 38.034 1.00 0.00 N
|
| 63 |
+
ATOM 62 CA GLY A 8 56.027 59.740 36.885 1.00 0.00 C
|
| 64 |
+
ATOM 63 C GLY A 8 54.607 59.711 36.352 1.00 0.00 C
|
| 65 |
+
ATOM 64 O GLY A 8 53.756 60.485 36.793 1.00 0.00 O
|
| 66 |
+
ATOM 65 N TYR A 9 54.417 58.854 35.302 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA TYR A 9 53.109 58.785 34.661 1.00 0.00 C
|
| 68 |
+
ATOM 67 C TYR A 9 52.038 58.346 35.654 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB TYR A 9 53.142 57.821 33.472 1.00 0.00 C
|
| 70 |
+
ATOM 69 O TYR A 9 52.306 57.542 36.550 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG TYR A 9 53.783 56.491 33.786 1.00 0.00 C
|
| 72 |
+
ATOM 71 CD1 TYR A 9 55.056 56.180 33.313 1.00 0.00 C
|
| 73 |
+
ATOM 72 CD2 TYR A 9 53.117 55.543 34.554 1.00 0.00 C
|
| 74 |
+
ATOM 73 CE1 TYR A 9 55.650 54.955 33.598 1.00 0.00 C
|
| 75 |
+
ATOM 74 CE2 TYR A 9 53.700 54.314 34.845 1.00 0.00 C
|
| 76 |
+
ATOM 75 OH TYR A 9 55.549 52.816 34.650 1.00 0.00 O
|
| 77 |
+
ATOM 76 CZ TYR A 9 54.966 54.030 34.364 1.00 0.00 C
|
| 78 |
+
ATOM 77 N LEU A 10 50.854 58.801 35.540 1.00 0.00 N
|
| 79 |
+
ATOM 78 CA LEU A 10 49.732 58.523 36.430 1.00 0.00 C
|
| 80 |
+
ATOM 79 C LEU A 10 49.155 57.138 36.159 1.00 0.00 C
|
| 81 |
+
ATOM 80 CB LEU A 10 48.641 59.585 36.266 1.00 0.00 C
|
| 82 |
+
ATOM 81 O LEU A 10 48.499 56.553 37.025 1.00 0.00 O
|
| 83 |
+
ATOM 82 CG LEU A 10 48.922 60.948 36.899 1.00 0.00 C
|
| 84 |
+
ATOM 83 CD1 LEU A 10 47.776 61.912 36.610 1.00 0.00 C
|
| 85 |
+
ATOM 84 CD2 LEU A 10 49.141 60.805 38.401 1.00 0.00 C
|
| 86 |
+
ATOM 85 N SER A 11 49.320 56.647 34.928 1.00 0.00 N
|
| 87 |
+
ATOM 86 CA SER A 11 48.834 55.330 34.532 1.00 0.00 C
|
| 88 |
+
ATOM 87 C SER A 11 49.851 54.604 33.660 1.00 0.00 C
|
| 89 |
+
ATOM 88 CB SER A 11 47.505 55.451 33.786 1.00 0.00 C
|
| 90 |
+
ATOM 89 O SER A 11 50.342 55.160 32.675 1.00 0.00 O
|
| 91 |
+
ATOM 90 OG SER A 11 47.104 54.195 33.265 1.00 0.00 O
|
| 92 |
+
ATOM 91 N PRO A 12 50.104 53.340 33.975 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA PRO A 12 51.034 52.591 33.125 1.00 0.00 C
|
| 94 |
+
ATOM 93 C PRO A 12 50.497 52.374 31.712 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB PRO A 12 51.191 51.259 33.861 1.00 0.00 C
|
| 96 |
+
ATOM 95 O PRO A 12 51.254 52.009 30.809 1.00 0.00 O
|
| 97 |
+
ATOM 96 CG PRO A 12 49.963 51.141 34.705 1.00 0.00 C
|
| 98 |
+
ATOM 97 CD PRO A 12 49.545 52.519 35.132 1.00 0.00 C
|
| 99 |
+
ATOM 98 N TYR A 13 49.217 52.641 31.497 1.00 0.00 N
|
| 100 |
+
ATOM 99 CA TYR A 13 48.617 52.440 30.182 1.00 0.00 C
|
| 101 |
+
ATOM 100 C TYR A 13 49.077 53.515 29.204 1.00 0.00 C
|
| 102 |
+
ATOM 101 CB TYR A 13 47.088 52.444 30.282 1.00 0.00 C
|
| 103 |
+
ATOM 102 O TYR A 13 48.806 53.426 28.003 1.00 0.00 O
|
| 104 |
+
ATOM 103 CG TYR A 13 46.517 51.185 30.889 1.00 0.00 C
|
| 105 |
+
ATOM 104 CD1 TYR A 13 46.549 49.978 30.194 1.00 0.00 C
|
| 106 |
+
ATOM 105 CD2 TYR A 13 45.944 51.201 32.155 1.00 0.00 C
|
| 107 |
+
ATOM 106 CE1 TYR A 13 46.022 48.815 30.748 1.00 0.00 C
|
| 108 |
+
ATOM 107 CE2 TYR A 13 45.413 50.046 32.719 1.00 0.00 C
|
| 109 |
+
ATOM 108 OH TYR A 13 44.933 47.712 32.561 1.00 0.00 O
|
| 110 |
+
ATOM 109 CZ TYR A 13 45.457 48.859 32.009 1.00 0.00 C
|
| 111 |
+
ATOM 110 N PHE A 14 49.816 54.504 29.698 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA PHE A 14 50.404 55.507 28.816 1.00 0.00 C
|
| 113 |
+
ATOM 112 C PHE A 14 51.694 54.988 28.192 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB PHE A 14 50.676 56.804 29.583 1.00 0.00 C
|
| 115 |
+
ATOM 114 O PHE A 14 52.213 55.583 27.245 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG PHE A 14 49.430 57.514 30.038 1.00 0.00 C
|
| 117 |
+
ATOM 116 CD1 PHE A 14 48.387 57.754 29.153 1.00 0.00 C
|
| 118 |
+
ATOM 117 CD2 PHE A 14 49.301 57.941 31.354 1.00 0.00 C
|
| 119 |
+
ATOM 118 CE1 PHE A 14 47.232 58.411 29.571 1.00 0.00 C
|
| 120 |
+
ATOM 119 CE2 PHE A 14 48.150 58.598 31.780 1.00 0.00 C
|
| 121 |
+
ATOM 120 CZ PHE A 14 47.117 58.833 30.886 1.00 0.00 C
|
| 122 |
+
ATOM 121 N ILE A 15 52.268 53.948 28.715 1.00 0.00 N
|
| 123 |
+
ATOM 122 CA ILE A 15 53.572 53.450 28.292 1.00 0.00 C
|
| 124 |
+
ATOM 123 C ILE A 15 53.529 53.079 26.811 1.00 0.00 C
|
| 125 |
+
ATOM 124 CB ILE A 15 54.014 52.234 29.137 1.00 0.00 C
|
| 126 |
+
ATOM 125 O ILE A 15 52.640 52.343 26.376 1.00 0.00 O
|
| 127 |
+
ATOM 126 CG1 ILE A 15 54.274 52.657 30.587 1.00 0.00 C
|
| 128 |
+
ATOM 127 CG2 ILE A 15 55.256 51.576 28.527 1.00 0.00 C
|
| 129 |
+
ATOM 128 CD1 ILE A 15 54.517 51.493 31.538 1.00 0.00 C
|
| 130 |
+
ATOM 129 N ASN A 16 54.509 53.621 26.096 1.00 0.00 N
|
| 131 |
+
ATOM 130 CA ASN A 16 54.600 53.291 24.678 1.00 0.00 C
|
| 132 |
+
ATOM 131 C ASN A 16 55.970 52.722 24.320 1.00 0.00 C
|
| 133 |
+
ATOM 132 CB ASN A 16 54.297 54.522 23.819 1.00 0.00 C
|
| 134 |
+
ATOM 133 O ASN A 16 56.246 52.445 23.152 1.00 0.00 O
|
| 135 |
+
ATOM 134 CG ASN A 16 55.225 55.683 24.116 1.00 0.00 C
|
| 136 |
+
ATOM 135 ND2 ASN A 16 54.861 56.869 23.644 1.00 0.00 N
|
| 137 |
+
ATOM 136 OD1 ASN A 16 56.263 55.515 24.762 1.00 0.00 O
|
| 138 |
+
ATOM 137 N LYS A 17 56.834 52.605 25.270 1.00 0.00 N
|
| 139 |
+
ATOM 138 CA LYS A 17 58.089 51.865 25.162 1.00 0.00 C
|
| 140 |
+
ATOM 139 C LYS A 17 58.162 50.752 26.202 1.00 0.00 C
|
| 141 |
+
ATOM 140 CB LYS A 17 59.283 52.808 25.318 1.00 0.00 C
|
| 142 |
+
ATOM 141 O LYS A 17 58.786 50.916 27.252 1.00 0.00 O
|
| 143 |
+
ATOM 142 CG LYS A 17 59.361 53.891 24.252 1.00 0.00 C
|
| 144 |
+
ATOM 143 CD LYS A 17 59.713 53.309 22.888 1.00 0.00 C
|
| 145 |
+
ATOM 144 CE LYS A 17 59.841 54.398 21.832 1.00 0.00 C
|
| 146 |
+
ATOM 145 NZ LYS A 17 60.228 53.837 20.503 1.00 0.00 N
|
| 147 |
+
ATOM 146 N PRO A 18 57.523 49.674 25.912 1.00 0.00 N
|
| 148 |
+
ATOM 147 CA PRO A 18 57.432 48.577 26.879 1.00 0.00 C
|
| 149 |
+
ATOM 148 C PRO A 18 58.800 48.041 27.294 1.00 0.00 C
|
| 150 |
+
ATOM 149 CB PRO A 18 56.633 47.511 26.126 1.00 0.00 C
|
| 151 |
+
ATOM 150 O PRO A 18 58.965 47.567 28.420 1.00 0.00 O
|
| 152 |
+
ATOM 151 CG PRO A 18 55.915 48.259 25.050 1.00 0.00 C
|
| 153 |
+
ATOM 152 CD PRO A 18 56.720 49.477 24.698 1.00 0.00 C
|
| 154 |
+
ATOM 153 N GLU A 19 59.814 48.101 26.437 1.00 0.00 N
|
| 155 |
+
ATOM 154 CA GLU A 19 61.145 47.577 26.729 1.00 0.00 C
|
| 156 |
+
ATOM 155 C GLU A 19 61.771 48.293 27.922 1.00 0.00 C
|
| 157 |
+
ATOM 156 CB GLU A 19 62.053 47.703 25.503 1.00 0.00 C
|
| 158 |
+
ATOM 157 O GLU A 19 62.453 47.669 28.739 1.00 0.00 O
|
| 159 |
+
ATOM 158 CG GLU A 19 62.307 49.140 25.071 1.00 0.00 C
|
| 160 |
+
ATOM 159 CD GLU A 19 61.205 49.704 24.188 1.00 0.00 C
|
| 161 |
+
ATOM 160 OE1 GLU A 19 60.109 49.103 24.126 1.00 0.00 O
|
| 162 |
+
ATOM 161 OE2 GLU A 19 61.440 50.756 23.552 1.00 0.00 O
|
| 163 |
+
ATOM 162 N THR A 20 61.436 49.553 28.037 1.00 0.00 N
|
| 164 |
+
ATOM 163 CA THR A 20 62.017 50.337 29.122 1.00 0.00 C
|
| 165 |
+
ATOM 164 C THR A 20 60.956 50.689 30.161 1.00 0.00 C
|
| 166 |
+
ATOM 165 CB THR A 20 62.668 51.628 28.592 1.00 0.00 C
|
| 167 |
+
ATOM 166 O THR A 20 61.270 51.267 31.205 1.00 0.00 O
|
| 168 |
+
ATOM 167 CG2 THR A 20 63.762 51.314 27.577 1.00 0.00 C
|
| 169 |
+
ATOM 168 OG1 THR A 20 61.666 52.438 27.963 1.00 0.00 O
|
| 170 |
+
ATOM 169 N GLY A 21 59.704 50.276 29.825 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA GLY A 21 58.615 50.641 30.716 1.00 0.00 C
|
| 172 |
+
ATOM 171 C GLY A 21 58.393 52.139 30.805 1.00 0.00 C
|
| 173 |
+
ATOM 172 O GLY A 21 57.982 52.651 31.848 1.00 0.00 O
|
| 174 |
+
ATOM 173 N ALA A 22 58.715 52.893 29.765 1.00 0.00 N
|
| 175 |
+
ATOM 174 CA ALA A 22 58.667 54.352 29.790 1.00 0.00 C
|
| 176 |
+
ATOM 175 C ALA A 22 57.671 54.886 28.765 1.00 0.00 C
|
| 177 |
+
ATOM 176 CB ALA A 22 60.055 54.935 29.534 1.00 0.00 C
|
| 178 |
+
ATOM 177 O ALA A 22 57.300 54.180 27.825 1.00 0.00 O
|
| 179 |
+
ATOM 178 N VAL A 23 57.224 56.055 29.024 1.00 0.00 N
|
| 180 |
+
ATOM 179 CA VAL A 23 56.526 56.871 28.035 1.00 0.00 C
|
| 181 |
+
ATOM 180 C VAL A 23 57.515 57.800 27.339 1.00 0.00 C
|
| 182 |
+
ATOM 181 CB VAL A 23 55.386 57.691 28.679 1.00 0.00 C
|
| 183 |
+
ATOM 182 O VAL A 23 58.265 58.527 27.998 1.00 0.00 O
|
| 184 |
+
ATOM 183 CG1 VAL A 23 54.586 58.435 27.612 1.00 0.00 C
|
| 185 |
+
ATOM 184 CG2 VAL A 23 54.472 56.782 29.499 1.00 0.00 C
|
| 186 |
+
ATOM 185 N GLU A 24 57.531 57.719 26.063 1.00 0.00 N
|
| 187 |
+
ATOM 186 CA GLU A 24 58.352 58.632 25.274 1.00 0.00 C
|
| 188 |
+
ATOM 187 C GLU A 24 57.498 59.439 24.298 1.00 0.00 C
|
| 189 |
+
ATOM 188 CB GLU A 24 59.434 57.863 24.512 1.00 0.00 C
|
| 190 |
+
ATOM 189 O GLU A 24 56.785 58.868 23.471 1.00 0.00 O
|
| 191 |
+
ATOM 190 CG GLU A 24 60.488 57.234 25.411 1.00 0.00 C
|
| 192 |
+
ATOM 191 CD GLU A 24 61.668 56.660 24.641 1.00 0.00 C
|
| 193 |
+
ATOM 192 OE1 GLU A 24 61.858 57.027 23.460 1.00 0.00 O
|
| 194 |
+
ATOM 193 OE2 GLU A 24 62.407 55.837 25.225 1.00 0.00 O
|
| 195 |
+
ATOM 194 N LEU A 25 57.594 60.733 24.410 1.00 0.00 N
|
| 196 |
+
ATOM 195 CA LEU A 25 56.863 61.643 23.535 1.00 0.00 C
|
| 197 |
+
ATOM 196 C LEU A 25 57.824 62.485 22.701 1.00 0.00 C
|
| 198 |
+
ATOM 197 CB LEU A 25 55.946 62.555 24.355 1.00 0.00 C
|
| 199 |
+
ATOM 198 O LEU A 25 58.673 63.191 23.250 1.00 0.00 O
|
| 200 |
+
ATOM 199 CG LEU A 25 54.986 61.859 25.320 1.00 0.00 C
|
| 201 |
+
ATOM 200 CD1 LEU A 25 54.242 62.891 26.163 1.00 0.00 C
|
| 202 |
+
ATOM 201 CD2 LEU A 25 54.004 60.978 24.555 1.00 0.00 C
|
| 203 |
+
ATOM 202 N GLU A 26 57.631 62.387 21.422 1.00 0.00 N
|
| 204 |
+
ATOM 203 CA GLU A 26 58.460 63.167 20.508 1.00 0.00 C
|
| 205 |
+
ATOM 204 C GLU A 26 57.755 64.452 20.084 1.00 0.00 C
|
| 206 |
+
ATOM 205 CB GLU A 26 58.827 62.337 19.275 1.00 0.00 C
|
| 207 |
+
ATOM 206 O GLU A 26 56.662 64.407 19.515 1.00 0.00 O
|
| 208 |
+
ATOM 207 CG GLU A 26 59.664 61.106 19.590 1.00 0.00 C
|
| 209 |
+
ATOM 208 CD GLU A 26 61.050 61.441 20.118 1.00 0.00 C
|
| 210 |
+
ATOM 209 OE1 GLU A 26 61.629 62.468 19.695 1.00 0.00 O
|
| 211 |
+
ATOM 210 OE2 GLU A 26 61.562 60.671 20.961 1.00 0.00 O
|
| 212 |
+
ATOM 211 N SER A 27 58.397 65.607 20.385 1.00 0.00 N
|
| 213 |
+
ATOM 212 CA SER A 27 57.919 66.942 20.042 1.00 0.00 C
|
| 214 |
+
ATOM 213 C SER A 27 56.512 67.181 20.580 1.00 0.00 C
|
| 215 |
+
ATOM 214 CB SER A 27 57.936 67.145 18.526 1.00 0.00 C
|
| 216 |
+
ATOM 215 O SER A 27 55.614 67.573 19.831 1.00 0.00 O
|
| 217 |
+
ATOM 216 OG SER A 27 59.255 67.042 18.020 1.00 0.00 O
|
| 218 |
+
ATOM 217 N PRO A 28 56.352 66.893 21.849 1.00 0.00 N
|
| 219 |
+
ATOM 218 CA PRO A 28 55.001 67.040 22.398 1.00 0.00 C
|
| 220 |
+
ATOM 219 C PRO A 28 54.649 68.490 22.719 1.00 0.00 C
|
| 221 |
+
ATOM 220 CB PRO A 28 55.045 66.194 23.672 1.00 0.00 C
|
| 222 |
+
ATOM 221 O PRO A 28 55.543 69.322 22.898 1.00 0.00 O
|
| 223 |
+
ATOM 222 CG PRO A 28 56.454 66.307 24.158 1.00 0.00 C
|
| 224 |
+
ATOM 223 CD PRO A 28 57.369 66.335 22.968 1.00 0.00 C
|
| 225 |
+
ATOM 224 N PHE A 29 53.342 68.704 22.684 1.00 0.00 N
|
| 226 |
+
ATOM 225 CA PHE A 29 52.815 69.846 23.422 1.00 0.00 C
|
| 227 |
+
ATOM 226 C PHE A 29 52.797 69.562 24.919 1.00 0.00 C
|
| 228 |
+
ATOM 227 CB PHE A 29 51.405 70.197 22.937 1.00 0.00 C
|
| 229 |
+
ATOM 228 O PHE A 29 52.715 68.405 25.335 1.00 0.00 O
|
| 230 |
+
ATOM 229 CG PHE A 29 51.371 70.820 21.569 1.00 0.00 C
|
| 231 |
+
ATOM 230 CD1 PHE A 29 51.909 72.083 21.351 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD2 PHE A 29 50.801 70.144 20.498 1.00 0.00 C
|
| 233 |
+
ATOM 232 CE1 PHE A 29 51.879 72.664 20.085 1.00 0.00 C
|
| 234 |
+
ATOM 233 CE2 PHE A 29 50.767 70.717 19.230 1.00 0.00 C
|
| 235 |
+
ATOM 234 CZ PHE A 29 51.306 71.978 19.025 1.00 0.00 C
|
| 236 |
+
ATOM 235 N ILE A 30 52.908 70.614 25.725 1.00 0.00 N
|
| 237 |
+
ATOM 236 CA ILE A 30 52.919 70.482 27.178 1.00 0.00 C
|
| 238 |
+
ATOM 237 C ILE A 30 51.861 71.398 27.787 1.00 0.00 C
|
| 239 |
+
ATOM 238 CB ILE A 30 54.311 70.807 27.764 1.00 0.00 C
|
| 240 |
+
ATOM 239 O ILE A 30 51.932 72.621 27.642 1.00 0.00 O
|
| 241 |
+
ATOM 240 CG1 ILE A 30 55.379 69.903 27.136 1.00 0.00 C
|
| 242 |
+
ATOM 241 CG2 ILE A 30 54.302 70.665 29.289 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD1 ILE A 30 56.799 70.215 27.590 1.00 0.00 C
|
| 244 |
+
ATOM 243 N LEU A 31 50.871 70.827 28.394 1.00 0.00 N
|
| 245 |
+
ATOM 244 CA LEU A 31 49.828 71.539 29.123 1.00 0.00 C
|
| 246 |
+
ATOM 245 C LEU A 31 50.181 71.658 30.601 1.00 0.00 C
|
| 247 |
+
ATOM 246 CB LEU A 31 48.482 70.828 28.963 1.00 0.00 C
|
| 248 |
+
ATOM 247 O LEU A 31 50.451 70.654 31.262 1.00 0.00 O
|
| 249 |
+
ATOM 248 CG LEU A 31 47.300 71.435 29.722 1.00 0.00 C
|
| 250 |
+
ATOM 249 CD1 LEU A 31 46.916 72.781 29.117 1.00 0.00 C
|
| 251 |
+
ATOM 250 CD2 LEU A 31 46.112 70.479 29.714 1.00 0.00 C
|
| 252 |
+
ATOM 251 N LEU A 32 50.216 72.859 31.090 1.00 0.00 N
|
| 253 |
+
ATOM 252 CA LEU A 32 50.509 73.120 32.495 1.00 0.00 C
|
| 254 |
+
ATOM 253 C LEU A 32 49.284 73.682 33.210 1.00 0.00 C
|
| 255 |
+
ATOM 254 CB LEU A 32 51.683 74.095 32.626 1.00 0.00 C
|
| 256 |
+
ATOM 255 O LEU A 32 48.793 74.756 32.857 1.00 0.00 O
|
| 257 |
+
ATOM 256 CG LEU A 32 52.996 73.666 31.970 1.00 0.00 C
|
| 258 |
+
ATOM 257 CD1 LEU A 32 53.965 74.841 31.906 1.00 0.00 C
|
| 259 |
+
ATOM 258 CD2 LEU A 32 53.616 72.496 32.729 1.00 0.00 C
|
| 260 |
+
ATOM 259 N ALA A 33 48.831 72.964 34.181 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA ALA A 33 47.629 73.394 34.890 1.00 0.00 C
|
| 262 |
+
ATOM 261 C ALA A 33 47.839 73.355 36.401 1.00 0.00 C
|
| 263 |
+
ATOM 262 CB ALA A 33 46.439 72.522 34.498 1.00 0.00 C
|
| 264 |
+
ATOM 263 O ALA A 33 48.226 72.322 36.953 1.00 0.00 O
|
| 265 |
+
ATOM 264 N ASP A 34 47.596 74.472 37.040 1.00 0.00 N
|
| 266 |
+
ATOM 265 CA ASP A 34 47.632 74.532 38.498 1.00 0.00 C
|
| 267 |
+
ATOM 266 C ASP A 34 46.259 74.231 39.094 1.00 0.00 C
|
| 268 |
+
ATOM 267 CB ASP A 34 48.120 75.903 38.967 1.00 0.00 C
|
| 269 |
+
ATOM 268 O ASP A 34 45.659 75.088 39.747 1.00 0.00 O
|
| 270 |
+
ATOM 269 CG ASP A 34 48.295 75.987 40.474 1.00 0.00 C
|
| 271 |
+
ATOM 270 OD1 ASP A 34 48.678 74.976 41.101 1.00 0.00 O
|
| 272 |
+
ATOM 271 OD2 ASP A 34 48.044 77.074 41.038 1.00 0.00 O
|
| 273 |
+
ATOM 272 N LYS A 35 45.859 73.081 38.875 1.00 0.00 N
|
| 274 |
+
ATOM 273 CA LYS A 35 44.591 72.598 39.414 1.00 0.00 C
|
| 275 |
+
ATOM 274 C LYS A 35 44.436 71.096 39.191 1.00 0.00 C
|
| 276 |
+
ATOM 275 CB LYS A 35 43.418 73.346 38.779 1.00 0.00 C
|
| 277 |
+
ATOM 276 O LYS A 35 45.131 70.512 38.357 1.00 0.00 O
|
| 278 |
+
ATOM 277 CG LYS A 35 43.236 73.066 37.295 1.00 0.00 C
|
| 279 |
+
ATOM 278 CD LYS A 35 41.998 73.762 36.742 1.00 0.00 C
|
| 280 |
+
ATOM 279 CE LYS A 35 40.717 73.113 37.252 1.00 0.00 C
|
| 281 |
+
ATOM 280 NZ LYS A 35 39.517 73.600 36.508 1.00 0.00 N
|
| 282 |
+
ATOM 281 N LYS A 36 43.489 70.550 39.918 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA LYS A 36 43.084 69.163 39.712 1.00 0.00 C
|
| 284 |
+
ATOM 283 C LYS A 36 42.079 69.047 38.569 1.00 0.00 C
|
| 285 |
+
ATOM 284 CB LYS A 36 42.486 68.583 40.995 1.00 0.00 C
|
| 286 |
+
ATOM 285 O LYS A 36 41.123 69.822 38.494 1.00 0.00 O
|
| 287 |
+
ATOM 286 CG LYS A 36 43.486 68.434 42.132 1.00 0.00 C
|
| 288 |
+
ATOM 287 CD LYS A 36 42.842 67.812 43.365 1.00 0.00 C
|
| 289 |
+
ATOM 288 CE LYS A 36 43.824 67.725 44.526 1.00 0.00 C
|
| 290 |
+
ATOM 289 NZ LYS A 36 43.191 67.135 45.742 1.00 0.00 N
|
| 291 |
+
ATOM 290 N ILE A 37 42.353 68.071 37.722 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA ILE A 37 41.474 67.843 36.580 1.00 0.00 C
|
| 293 |
+
ATOM 292 C ILE A 37 40.728 66.522 36.758 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB ILE A 37 42.263 67.836 35.252 1.00 0.00 C
|
| 295 |
+
ATOM 294 O ILE A 37 41.338 65.451 36.748 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG1 ILE A 37 43.081 69.125 35.110 1.00 0.00 C
|
| 297 |
+
ATOM 296 CG2 ILE A 37 41.316 67.656 34.061 1.00 0.00 C
|
| 298 |
+
ATOM 297 CD1 ILE A 37 44.061 69.112 33.945 1.00 0.00 C
|
| 299 |
+
ATOM 298 N SER A 38 39.415 66.612 36.899 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA SER A 38 38.609 65.409 37.082 1.00 0.00 C
|
| 301 |
+
ATOM 300 C SER A 38 37.522 65.304 36.017 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB SER A 38 37.972 65.395 38.473 1.00 0.00 C
|
| 303 |
+
ATOM 302 O SER A 38 36.947 64.233 35.812 1.00 0.00 O
|
| 304 |
+
ATOM 303 OG SER A 38 37.198 66.564 38.683 1.00 0.00 O
|
| 305 |
+
ATOM 304 N ASN A 39 37.301 66.419 35.375 1.00 0.00 N
|
| 306 |
+
ATOM 305 CA ASN A 39 36.301 66.509 34.316 1.00 0.00 C
|
| 307 |
+
ATOM 306 C ASN A 39 36.950 66.686 32.946 1.00 0.00 C
|
| 308 |
+
ATOM 307 CB ASN A 39 35.326 67.655 34.592 1.00 0.00 C
|
| 309 |
+
ATOM 308 O ASN A 39 37.545 67.728 32.666 1.00 0.00 O
|
| 310 |
+
ATOM 309 CG ASN A 39 34.175 67.695 33.607 1.00 0.00 C
|
| 311 |
+
ATOM 310 ND2 ASN A 39 33.209 68.570 33.859 1.00 0.00 N
|
| 312 |
+
ATOM 311 OD1 ASN A 39 34.155 66.945 32.628 1.00 0.00 O
|
| 313 |
+
ATOM 312 N ILE A 40 36.763 65.704 32.044 1.00 0.00 N
|
| 314 |
+
ATOM 313 CA ILE A 40 37.418 65.686 30.741 1.00 0.00 C
|
| 315 |
+
ATOM 314 C ILE A 40 36.891 66.835 29.883 1.00 0.00 C
|
| 316 |
+
ATOM 315 CB ILE A 40 37.204 64.337 30.020 1.00 0.00 C
|
| 317 |
+
ATOM 316 O ILE A 40 37.580 67.304 28.974 1.00 0.00 O
|
| 318 |
+
ATOM 317 CG1 ILE A 40 38.054 64.271 28.746 1.00 0.00 C
|
| 319 |
+
ATOM 318 CG2 ILE A 40 35.722 64.124 29.701 1.00 0.00 C
|
| 320 |
+
ATOM 319 CD1 ILE A 40 39.555 64.249 29.003 1.00 0.00 C
|
| 321 |
+
ATOM 320 N ARG A 41 35.711 67.333 30.162 1.00 0.00 N
|
| 322 |
+
ATOM 321 CA ARG A 41 35.093 68.391 29.369 1.00 0.00 C
|
| 323 |
+
ATOM 322 C ARG A 41 35.931 69.665 29.408 1.00 0.00 C
|
| 324 |
+
ATOM 323 CB ARG A 41 33.677 68.681 29.872 1.00 0.00 C
|
| 325 |
+
ATOM 324 O ARG A 41 35.948 70.432 28.443 1.00 0.00 O
|
| 326 |
+
ATOM 325 CG ARG A 41 32.678 67.576 29.569 1.00 0.00 C
|
| 327 |
+
ATOM 326 CD ARG A 41 31.262 67.973 29.961 1.00 0.00 C
|
| 328 |
+
ATOM 327 NE ARG A 41 30.303 66.912 29.664 1.00 0.00 N
|
| 329 |
+
ATOM 328 NH1 ARG A 41 28.461 68.078 30.432 1.00 0.00 N
|
| 330 |
+
ATOM 329 NH2 ARG A 41 28.213 65.963 29.584 1.00 0.00 N
|
| 331 |
+
ATOM 330 CZ ARG A 41 28.994 66.987 29.893 1.00 0.00 C
|
| 332 |
+
ATOM 331 N GLU A 42 36.619 69.800 30.461 1.00 0.00 N
|
| 333 |
+
ATOM 332 CA GLU A 42 37.466 70.980 30.607 1.00 0.00 C
|
| 334 |
+
ATOM 333 C GLU A 42 38.620 70.958 29.609 1.00 0.00 C
|
| 335 |
+
ATOM 334 CB GLU A 42 38.008 71.079 32.035 1.00 0.00 C
|
| 336 |
+
ATOM 335 O GLU A 42 39.159 72.008 29.251 1.00 0.00 O
|
| 337 |
+
ATOM 336 CG GLU A 42 36.930 71.292 33.088 1.00 0.00 C
|
| 338 |
+
ATOM 337 CD GLU A 42 37.470 71.290 34.509 1.00 0.00 C
|
| 339 |
+
ATOM 338 OE1 GLU A 42 38.270 72.190 34.856 1.00 0.00 O
|
| 340 |
+
ATOM 339 OE2 GLU A 42 37.092 70.383 35.282 1.00 0.00 O
|
| 341 |
+
ATOM 340 N MET A 43 38.963 69.811 29.123 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA MET A 43 40.156 69.659 28.294 1.00 0.00 C
|
| 343 |
+
ATOM 342 C MET A 43 39.781 69.479 26.828 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB MET A 43 40.992 68.469 28.770 1.00 0.00 C
|
| 345 |
+
ATOM 344 O MET A 43 40.655 69.413 25.962 1.00 0.00 O
|
| 346 |
+
ATOM 345 CG MET A 43 41.677 68.697 30.108 1.00 0.00 C
|
| 347 |
+
ATOM 346 SD MET A 43 42.908 67.393 30.499 1.00 0.00 S
|
| 348 |
+
ATOM 347 CE MET A 43 41.798 66.016 30.905 1.00 0.00 C
|
| 349 |
+
ATOM 348 N LEU A 44 38.479 69.354 26.506 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA LEU A 44 38.038 68.913 25.188 1.00 0.00 C
|
| 351 |
+
ATOM 350 C LEU A 44 38.565 69.841 24.099 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB LEU A 44 36.508 68.854 25.127 1.00 0.00 C
|
| 353 |
+
ATOM 352 O LEU A 44 39.104 69.380 23.091 1.00 0.00 O
|
| 354 |
+
ATOM 353 CG LEU A 44 35.854 67.612 25.735 1.00 0.00 C
|
| 355 |
+
ATOM 354 CD1 LEU A 44 34.338 67.690 25.595 1.00 0.00 C
|
| 356 |
+
ATOM 355 CD2 LEU A 44 36.392 66.347 25.075 1.00 0.00 C
|
| 357 |
+
ATOM 356 N PRO A 45 38.474 71.142 24.296 1.00 0.00 N
|
| 358 |
+
ATOM 357 CA PRO A 45 38.963 72.012 23.224 1.00 0.00 C
|
| 359 |
+
ATOM 358 C PRO A 45 40.452 71.824 22.944 1.00 0.00 C
|
| 360 |
+
ATOM 359 CB PRO A 45 38.682 73.420 23.756 1.00 0.00 C
|
| 361 |
+
ATOM 360 O PRO A 45 40.859 71.736 21.783 1.00 0.00 O
|
| 362 |
+
ATOM 361 CG PRO A 45 37.533 73.251 24.697 1.00 0.00 C
|
| 363 |
+
ATOM 362 CD PRO A 45 37.687 71.935 25.406 1.00 0.00 C
|
| 364 |
+
ATOM 363 N VAL A 46 41.235 71.700 23.986 1.00 0.00 N
|
| 365 |
+
ATOM 364 CA VAL A 46 42.674 71.561 23.794 1.00 0.00 C
|
| 366 |
+
ATOM 365 C VAL A 46 42.989 70.177 23.232 1.00 0.00 C
|
| 367 |
+
ATOM 366 CB VAL A 46 43.447 71.789 25.113 1.00 0.00 C
|
| 368 |
+
ATOM 367 O VAL A 46 43.851 70.036 22.360 1.00 0.00 O
|
| 369 |
+
ATOM 368 CG1 VAL A 46 43.205 70.638 26.087 1.00 0.00 C
|
| 370 |
+
ATOM 369 CG2 VAL A 46 44.940 71.954 24.834 1.00 0.00 C
|
| 371 |
+
ATOM 370 N LEU A 47 42.262 69.178 23.677 1.00 0.00 N
|
| 372 |
+
ATOM 371 CA LEU A 47 42.497 67.827 23.177 1.00 0.00 C
|
| 373 |
+
ATOM 372 C LEU A 47 42.169 67.734 21.691 1.00 0.00 C
|
| 374 |
+
ATOM 373 CB LEU A 47 41.661 66.813 23.961 1.00 0.00 C
|
| 375 |
+
ATOM 374 O LEU A 47 42.895 67.090 20.930 1.00 0.00 O
|
| 376 |
+
ATOM 375 CG LEU A 47 42.096 66.543 25.403 1.00 0.00 C
|
| 377 |
+
ATOM 376 CD1 LEU A 47 41.068 65.668 26.111 1.00 0.00 C
|
| 378 |
+
ATOM 377 CD2 LEU A 47 43.473 65.891 25.432 1.00 0.00 C
|
| 379 |
+
ATOM 378 N GLU A 48 41.087 68.393 21.301 1.00 0.00 N
|
| 380 |
+
ATOM 379 CA GLU A 48 40.711 68.405 19.890 1.00 0.00 C
|
| 381 |
+
ATOM 380 C GLU A 48 41.761 69.121 19.045 1.00 0.00 C
|
| 382 |
+
ATOM 381 CB GLU A 48 39.344 69.069 19.703 1.00 0.00 C
|
| 383 |
+
ATOM 382 O GLU A 48 42.116 68.654 17.961 1.00 0.00 O
|
| 384 |
+
ATOM 383 CG GLU A 48 38.179 68.231 20.207 1.00 0.00 C
|
| 385 |
+
ATOM 384 CD GLU A 48 36.837 68.937 20.092 1.00 0.00 C
|
| 386 |
+
ATOM 385 OE1 GLU A 48 36.800 70.097 19.622 1.00 0.00 O
|
| 387 |
+
ATOM 386 OE2 GLU A 48 35.815 68.327 20.478 1.00 0.00 O
|
| 388 |
+
ATOM 387 N ALA A 49 42.249 70.147 19.539 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA ALA A 49 43.275 70.903 18.827 1.00 0.00 C
|
| 390 |
+
ATOM 389 C ALA A 49 44.566 70.097 18.707 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB ALA A 49 43.543 72.231 19.532 1.00 0.00 C
|
| 392 |
+
ATOM 391 O ALA A 49 45.211 70.098 17.656 1.00 0.00 O
|
| 393 |
+
ATOM 392 N VAL A 50 44.886 69.438 19.718 1.00 0.00 N
|
| 394 |
+
ATOM 393 CA VAL A 50 46.097 68.623 19.741 1.00 0.00 C
|
| 395 |
+
ATOM 394 C VAL A 50 45.949 67.452 18.773 1.00 0.00 C
|
| 396 |
+
ATOM 395 CB VAL A 50 46.404 68.103 21.163 1.00 0.00 C
|
| 397 |
+
ATOM 396 O VAL A 50 46.879 67.132 18.029 1.00 0.00 O
|
| 398 |
+
ATOM 397 CG1 VAL A 50 47.456 66.996 21.118 1.00 0.00 C
|
| 399 |
+
ATOM 398 CG2 VAL A 50 46.869 69.250 22.060 1.00 0.00 C
|
| 400 |
+
ATOM 399 N ALA A 51 44.772 66.882 18.828 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA ALA A 51 44.501 65.772 17.917 1.00 0.00 C
|
| 402 |
+
ATOM 401 C ALA A 51 44.584 66.223 16.462 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB ALA A 51 43.129 65.170 18.206 1.00 0.00 C
|
| 404 |
+
ATOM 403 O ALA A 51 45.173 65.535 15.625 1.00 0.00 O
|
| 405 |
+
ATOM 404 N LYS A 52 44.137 67.371 16.174 1.00 0.00 N
|
| 406 |
+
ATOM 405 CA LYS A 52 44.199 67.920 14.821 1.00 0.00 C
|
| 407 |
+
ATOM 406 C LYS A 52 45.639 68.226 14.418 1.00 0.00 C
|
| 408 |
+
ATOM 407 CB LYS A 52 43.345 69.185 14.716 1.00 0.00 C
|
| 409 |
+
ATOM 408 O LYS A 52 46.011 68.060 13.255 1.00 0.00 O
|
| 410 |
+
ATOM 409 CG LYS A 52 43.188 69.709 13.295 1.00 0.00 C
|
| 411 |
+
ATOM 410 CD LYS A 52 42.247 70.906 13.243 1.00 0.00 C
|
| 412 |
+
ATOM 411 CE LYS A 52 42.095 71.434 11.823 1.00 0.00 C
|
| 413 |
+
ATOM 412 NZ LYS A 52 41.165 72.602 11.763 1.00 0.00 N
|
| 414 |
+
ATOM 413 N ALA A 53 46.419 68.583 15.389 1.00 0.00 N
|
| 415 |
+
ATOM 414 CA ALA A 53 47.822 68.901 15.136 1.00 0.00 C
|
| 416 |
+
ATOM 415 C ALA A 53 48.644 67.632 14.934 1.00 0.00 C
|
| 417 |
+
ATOM 416 CB ALA A 53 48.397 69.726 16.285 1.00 0.00 C
|
| 418 |
+
ATOM 417 O ALA A 53 49.748 67.681 14.385 1.00 0.00 O
|
| 419 |
+
ATOM 418 N GLY A 54 48.112 66.564 15.349 1.00 0.00 N
|
| 420 |
+
ATOM 419 CA GLY A 54 48.782 65.288 15.151 1.00 0.00 C
|
| 421 |
+
ATOM 420 C GLY A 54 50.037 65.137 15.988 1.00 0.00 C
|
| 422 |
+
ATOM 421 O GLY A 54 50.974 64.441 15.591 1.00 0.00 O
|
| 423 |
+
ATOM 422 N LYS A 55 50.069 65.850 17.125 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA LYS A 55 51.212 65.797 18.031 1.00 0.00 C
|
| 425 |
+
ATOM 424 C LYS A 55 50.806 65.254 19.398 1.00 0.00 C
|
| 426 |
+
ATOM 425 CB LYS A 55 51.840 67.184 18.184 1.00 0.00 C
|
| 427 |
+
ATOM 426 O LYS A 55 49.653 65.396 19.812 1.00 0.00 O
|
| 428 |
+
ATOM 427 CG LYS A 55 52.545 67.685 16.932 1.00 0.00 C
|
| 429 |
+
ATOM 428 CD LYS A 55 53.284 68.991 17.191 1.00 0.00 C
|
| 430 |
+
ATOM 429 CE LYS A 55 54.113 69.414 15.986 1.00 0.00 C
|
| 431 |
+
ATOM 430 NZ LYS A 55 54.962 70.606 16.289 1.00 0.00 N
|
| 432 |
+
ATOM 431 N PRO A 56 51.790 64.612 20.066 1.00 0.00 N
|
| 433 |
+
ATOM 432 CA PRO A 56 51.482 64.136 21.416 1.00 0.00 C
|
| 434 |
+
ATOM 433 C PRO A 56 51.318 65.274 22.421 1.00 0.00 C
|
| 435 |
+
ATOM 434 CB PRO A 56 52.693 63.268 21.769 1.00 0.00 C
|
| 436 |
+
ATOM 435 O PRO A 56 51.728 66.406 22.149 1.00 0.00 O
|
| 437 |
+
ATOM 436 CG PRO A 56 53.375 63.015 20.463 1.00 0.00 C
|
| 438 |
+
ATOM 437 CD PRO A 56 53.055 64.149 19.531 1.00 0.00 C
|
| 439 |
+
ATOM 438 N LEU A 57 50.701 64.960 23.542 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA LEU A 57 50.442 65.929 24.601 1.00 0.00 C
|
| 441 |
+
ATOM 440 C LEU A 57 50.879 65.383 25.956 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB LEU A 57 48.956 66.295 24.641 1.00 0.00 C
|
| 443 |
+
ATOM 442 O LEU A 57 50.496 64.274 26.336 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG LEU A 57 48.527 67.267 25.741 1.00 0.00 C
|
| 445 |
+
ATOM 444 CD1 LEU A 57 49.134 68.645 25.498 1.00 0.00 C
|
| 446 |
+
ATOM 445 CD2 LEU A 57 47.006 67.354 25.815 1.00 0.00 C
|
| 447 |
+
ATOM 446 N LEU A 58 51.713 66.147 26.659 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA LEU A 58 51.991 65.925 28.073 1.00 0.00 C
|
| 449 |
+
ATOM 448 C LEU A 58 51.173 66.873 28.943 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB LEU A 58 53.483 66.108 28.361 1.00 0.00 C
|
| 451 |
+
ATOM 450 O LEU A 58 51.217 68.091 28.753 1.00 0.00 O
|
| 452 |
+
ATOM 451 CG LEU A 58 53.894 66.105 29.835 1.00 0.00 C
|
| 453 |
+
ATOM 452 CD1 LEU A 58 53.555 64.764 30.477 1.00 0.00 C
|
| 454 |
+
ATOM 453 CD2 LEU A 58 55.383 66.409 29.975 1.00 0.00 C
|
| 455 |
+
ATOM 454 N ILE A 59 50.437 66.311 29.830 1.00 0.00 N
|
| 456 |
+
ATOM 455 CA ILE A 59 49.652 67.090 30.782 1.00 0.00 C
|
| 457 |
+
ATOM 456 C ILE A 59 50.340 67.085 32.144 1.00 0.00 C
|
| 458 |
+
ATOM 457 CB ILE A 59 48.212 66.543 30.906 1.00 0.00 C
|
| 459 |
+
ATOM 458 O ILE A 59 50.557 66.024 32.734 1.00 0.00 O
|
| 460 |
+
ATOM 459 CG1 ILE A 59 47.524 66.534 29.536 1.00 0.00 C
|
| 461 |
+
ATOM 460 CG2 ILE A 59 47.408 67.366 31.918 1.00 0.00 C
|
| 462 |
+
ATOM 461 CD1 ILE A 59 46.262 65.684 29.483 1.00 0.00 C
|
| 463 |
+
ATOM 462 N ILE A 60 50.751 68.224 32.598 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA ILE A 60 51.277 68.414 33.946 1.00 0.00 C
|
| 465 |
+
ATOM 464 C ILE A 60 50.298 69.248 34.769 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB ILE A 60 52.666 69.091 33.918 1.00 0.00 C
|
| 467 |
+
ATOM 466 O ILE A 60 50.111 70.437 34.504 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG1 ILE A 60 53.618 68.321 32.996 1.00 0.00 C
|
| 469 |
+
ATOM 468 CG2 ILE A 60 53.242 69.198 35.333 1.00 0.00 C
|
| 470 |
+
ATOM 469 CD1 ILE A 60 54.967 68.996 32.796 1.00 0.00 C
|
| 471 |
+
ATOM 470 N ALA A 61 49.695 68.682 35.751 1.00 0.00 N
|
| 472 |
+
ATOM 471 CA ALA A 61 48.665 69.326 36.561 1.00 0.00 C
|
| 473 |
+
ATOM 472 C ALA A 61 48.832 68.981 38.038 1.00 0.00 C
|
| 474 |
+
ATOM 473 CB ALA A 61 47.275 68.921 36.077 1.00 0.00 C
|
| 475 |
+
ATOM 474 O ALA A 61 49.673 68.153 38.396 1.00 0.00 O
|
| 476 |
+
ATOM 475 N GLU A 62 48.071 69.687 38.865 1.00 0.00 N
|
| 477 |
+
ATOM 476 CA GLU A 62 48.067 69.290 40.270 1.00 0.00 C
|
| 478 |
+
ATOM 477 C GLU A 62 47.734 67.809 40.425 1.00 0.00 C
|
| 479 |
+
ATOM 478 CB GLU A 62 47.071 70.139 41.065 1.00 0.00 C
|
| 480 |
+
ATOM 479 O GLU A 62 48.386 67.097 41.192 1.00 0.00 O
|
| 481 |
+
ATOM 480 CG GLU A 62 47.065 69.843 42.558 1.00 0.00 C
|
| 482 |
+
ATOM 481 CD GLU A 62 46.125 70.742 43.344 1.00 0.00 C
|
| 483 |
+
ATOM 482 OE1 GLU A 62 45.715 71.801 42.817 1.00 0.00 O
|
| 484 |
+
ATOM 483 OE2 GLU A 62 45.795 70.385 44.497 1.00 0.00 O
|
| 485 |
+
ATOM 484 N ASP A 63 46.801 67.420 39.661 1.00 0.00 N
|
| 486 |
+
ATOM 485 CA ASP A 63 46.396 66.023 39.540 1.00 0.00 C
|
| 487 |
+
ATOM 486 C ASP A 63 45.447 65.825 38.361 1.00 0.00 C
|
| 488 |
+
ATOM 487 CB ASP A 63 45.735 65.542 40.834 1.00 0.00 C
|
| 489 |
+
ATOM 488 O ASP A 63 44.825 66.781 37.892 1.00 0.00 O
|
| 490 |
+
ATOM 489 CG ASP A 63 45.869 64.045 41.048 1.00 0.00 C
|
| 491 |
+
ATOM 490 OD1 ASP A 63 46.320 63.334 40.124 1.00 0.00 O
|
| 492 |
+
ATOM 491 OD2 ASP A 63 45.519 63.570 42.151 1.00 0.00 O
|
| 493 |
+
ATOM 492 N VAL A 64 45.458 64.728 37.796 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA VAL A 64 44.450 64.257 36.852 1.00 0.00 C
|
| 495 |
+
ATOM 494 C VAL A 64 43.799 62.982 37.384 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB VAL A 64 45.055 64.003 35.453 1.00 0.00 C
|
| 497 |
+
ATOM 496 O VAL A 64 44.483 61.986 37.631 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG1 VAL A 64 43.957 63.690 34.438 1.00 0.00 C
|
| 499 |
+
ATOM 498 CG2 VAL A 64 45.877 65.209 35.002 1.00 0.00 C
|
| 500 |
+
ATOM 499 N GLU A 65 42.450 62.998 37.548 1.00 0.00 N
|
| 501 |
+
ATOM 500 CA GLU A 65 41.842 61.852 38.218 1.00 0.00 C
|
| 502 |
+
ATOM 501 C GLU A 65 40.442 61.574 37.676 1.00 0.00 C
|
| 503 |
+
ATOM 502 CB GLU A 65 41.784 62.081 39.730 1.00 0.00 C
|
| 504 |
+
ATOM 503 O GLU A 65 39.925 62.338 36.858 1.00 0.00 O
|
| 505 |
+
ATOM 504 CG GLU A 65 40.934 63.274 40.141 1.00 0.00 C
|
| 506 |
+
ATOM 505 CD GLU A 65 40.906 63.504 41.643 1.00 0.00 C
|
| 507 |
+
ATOM 506 OE1 GLU A 65 41.835 63.043 42.345 1.00 0.00 O
|
| 508 |
+
ATOM 507 OE2 GLU A 65 39.946 64.147 42.122 1.00 0.00 O
|
| 509 |
+
ATOM 508 N GLY A 66 39.976 60.409 38.187 1.00 0.00 N
|
| 510 |
+
ATOM 509 CA GLY A 66 38.586 60.108 37.889 1.00 0.00 C
|
| 511 |
+
ATOM 510 C GLY A 66 38.322 59.911 36.408 1.00 0.00 C
|
| 512 |
+
ATOM 511 O GLY A 66 39.074 59.212 35.726 1.00 0.00 O
|
| 513 |
+
ATOM 512 N GLU A 67 37.120 60.456 35.974 1.00 0.00 N
|
| 514 |
+
ATOM 513 CA GLU A 67 36.676 60.250 34.600 1.00 0.00 C
|
| 515 |
+
ATOM 514 C GLU A 67 37.653 60.870 33.604 1.00 0.00 C
|
| 516 |
+
ATOM 515 CB GLU A 67 35.275 60.831 34.394 1.00 0.00 C
|
| 517 |
+
ATOM 516 O GLU A 67 37.831 60.356 32.499 1.00 0.00 O
|
| 518 |
+
ATOM 517 CG GLU A 67 34.690 60.553 33.016 1.00 0.00 C
|
| 519 |
+
ATOM 518 CD GLU A 67 34.987 61.650 32.006 1.00 0.00 C
|
| 520 |
+
ATOM 519 OE1 GLU A 67 35.077 62.834 32.403 1.00 0.00 O
|
| 521 |
+
ATOM 520 OE2 GLU A 67 35.130 61.324 30.806 1.00 0.00 O
|
| 522 |
+
ATOM 521 N ALA A 68 38.276 61.866 33.960 1.00 0.00 N
|
| 523 |
+
ATOM 522 CA ALA A 68 39.234 62.503 33.060 1.00 0.00 C
|
| 524 |
+
ATOM 523 C ALA A 68 40.410 61.575 32.766 1.00 0.00 C
|
| 525 |
+
ATOM 524 CB ALA A 68 39.733 63.816 33.657 1.00 0.00 C
|
| 526 |
+
ATOM 525 O ALA A 68 40.788 61.390 31.607 1.00 0.00 O
|
| 527 |
+
ATOM 526 N LEU A 69 41.031 61.018 33.831 1.00 0.00 N
|
| 528 |
+
ATOM 527 CA LEU A 69 42.159 60.115 33.631 1.00 0.00 C
|
| 529 |
+
ATOM 528 C LEU A 69 41.734 58.883 32.839 1.00 0.00 C
|
| 530 |
+
ATOM 529 CB LEU A 69 42.752 59.692 34.977 1.00 0.00 C
|
| 531 |
+
ATOM 530 O LEU A 69 42.429 58.470 31.906 1.00 0.00 O
|
| 532 |
+
ATOM 531 CG LEU A 69 43.958 58.752 34.921 1.00 0.00 C
|
| 533 |
+
ATOM 532 CD1 LEU A 69 45.087 59.386 34.115 1.00 0.00 C
|
| 534 |
+
ATOM 533 CD2 LEU A 69 44.430 58.402 36.327 1.00 0.00 C
|
| 535 |
+
ATOM 534 N ALA A 70 40.587 58.343 33.181 1.00 0.00 N
|
| 536 |
+
ATOM 535 CA ALA A 70 40.085 57.161 32.484 1.00 0.00 C
|
| 537 |
+
ATOM 536 C ALA A 70 39.913 57.434 30.994 1.00 0.00 C
|
| 538 |
+
ATOM 537 CB ALA A 70 38.761 56.708 33.095 1.00 0.00 C
|
| 539 |
+
ATOM 538 O ALA A 70 40.301 56.615 30.158 1.00 0.00 O
|
| 540 |
+
ATOM 539 N THR A 71 39.384 58.525 30.689 1.00 0.00 N
|
| 541 |
+
ATOM 540 CA THR A 71 39.130 58.877 29.296 1.00 0.00 C
|
| 542 |
+
ATOM 541 C THR A 71 40.440 59.091 28.545 1.00 0.00 C
|
| 543 |
+
ATOM 542 CB THR A 71 38.261 60.143 29.190 1.00 0.00 C
|
| 544 |
+
ATOM 543 O THR A 71 40.586 58.652 27.402 1.00 0.00 O
|
| 545 |
+
ATOM 544 CG2 THR A 71 37.950 60.476 27.734 1.00 0.00 C
|
| 546 |
+
ATOM 545 OG1 THR A 71 37.031 59.931 29.894 1.00 0.00 O
|
| 547 |
+
ATOM 546 N LEU A 72 41.363 59.783 29.149 1.00 0.00 N
|
| 548 |
+
ATOM 547 CA LEU A 72 42.663 59.978 28.519 1.00 0.00 C
|
| 549 |
+
ATOM 548 C LEU A 72 43.328 58.640 28.216 1.00 0.00 C
|
| 550 |
+
ATOM 549 CB LEU A 72 43.573 60.822 29.417 1.00 0.00 C
|
| 551 |
+
ATOM 550 O LEU A 72 43.891 58.452 27.135 1.00 0.00 O
|
| 552 |
+
ATOM 551 CG LEU A 72 43.185 62.291 29.586 1.00 0.00 C
|
| 553 |
+
ATOM 552 CD1 LEU A 72 44.038 62.943 30.668 1.00 0.00 C
|
| 554 |
+
ATOM 553 CD2 LEU A 72 43.326 63.038 28.264 1.00 0.00 C
|
| 555 |
+
ATOM 554 N VAL A 73 43.216 57.764 29.175 1.00 0.00 N
|
| 556 |
+
ATOM 555 CA VAL A 73 43.828 56.447 29.028 1.00 0.00 C
|
| 557 |
+
ATOM 556 C VAL A 73 43.166 55.696 27.876 1.00 0.00 C
|
| 558 |
+
ATOM 557 CB VAL A 73 43.724 55.625 30.332 1.00 0.00 C
|
| 559 |
+
ATOM 558 O VAL A 73 43.850 55.155 27.004 1.00 0.00 O
|
| 560 |
+
ATOM 559 CG1 VAL A 73 44.003 54.147 30.062 1.00 0.00 C
|
| 561 |
+
ATOM 560 CG2 VAL A 73 44.687 56.169 31.384 1.00 0.00 C
|
| 562 |
+
ATOM 561 N VAL A 74 41.857 55.691 27.832 1.00 0.00 N
|
| 563 |
+
ATOM 562 CA VAL A 74 41.124 54.970 26.797 1.00 0.00 C
|
| 564 |
+
ATOM 563 C VAL A 74 41.448 55.562 25.427 1.00 0.00 C
|
| 565 |
+
ATOM 564 CB VAL A 74 39.600 55.012 27.048 1.00 0.00 C
|
| 566 |
+
ATOM 565 O VAL A 74 41.693 54.827 24.469 1.00 0.00 O
|
| 567 |
+
ATOM 566 CG1 VAL A 74 38.837 54.515 25.821 1.00 0.00 C
|
| 568 |
+
ATOM 567 CG2 VAL A 74 39.239 54.182 28.278 1.00 0.00 C
|
| 569 |
+
ATOM 568 N ASN A 75 41.494 56.803 25.354 1.00 0.00 N
|
| 570 |
+
ATOM 569 CA ASN A 75 41.780 57.455 24.081 1.00 0.00 C
|
| 571 |
+
ATOM 570 C ASN A 75 43.204 57.169 23.613 1.00 0.00 C
|
| 572 |
+
ATOM 571 CB ASN A 75 41.549 58.964 24.186 1.00 0.00 C
|
| 573 |
+
ATOM 572 O ASN A 75 43.450 57.025 22.413 1.00 0.00 O
|
| 574 |
+
ATOM 573 CG ASN A 75 40.078 59.332 24.174 1.00 0.00 C
|
| 575 |
+
ATOM 574 ND2 ASN A 75 39.758 60.511 24.695 1.00 0.00 N
|
| 576 |
+
ATOM 575 OD1 ASN A 75 39.238 58.564 23.701 1.00 0.00 O
|
| 577 |
+
ATOM 576 N THR A 76 44.092 57.184 24.506 1.00 0.00 N
|
| 578 |
+
ATOM 577 CA THR A 76 45.467 56.848 24.155 1.00 0.00 C
|
| 579 |
+
ATOM 578 C THR A 76 45.565 55.403 23.676 1.00 0.00 C
|
| 580 |
+
ATOM 579 CB THR A 76 46.417 57.062 25.349 1.00 0.00 C
|
| 581 |
+
ATOM 580 O THR A 76 46.214 55.120 22.666 1.00 0.00 O
|
| 582 |
+
ATOM 581 CG2 THR A 76 47.851 56.689 24.985 1.00 0.00 C
|
| 583 |
+
ATOM 582 OG1 THR A 76 46.378 58.439 25.741 1.00 0.00 O
|
| 584 |
+
ATOM 583 N MET A 77 44.891 54.547 24.339 1.00 0.00 N
|
| 585 |
+
ATOM 584 CA MET A 77 44.922 53.127 24.003 1.00 0.00 C
|
| 586 |
+
ATOM 585 C MET A 77 44.288 52.877 22.639 1.00 0.00 C
|
| 587 |
+
ATOM 586 CB MET A 77 44.202 52.303 25.073 1.00 0.00 C
|
| 588 |
+
ATOM 587 O MET A 77 44.720 51.988 21.902 1.00 0.00 O
|
| 589 |
+
ATOM 588 CG MET A 77 44.971 52.192 26.379 1.00 0.00 C
|
| 590 |
+
ATOM 589 SD MET A 77 44.100 51.159 27.622 1.00 0.00 S
|
| 591 |
+
ATOM 590 CE MET A 77 44.206 49.535 26.819 1.00 0.00 C
|
| 592 |
+
ATOM 591 N ARG A 78 43.346 53.680 22.312 1.00 0.00 N
|
| 593 |
+
ATOM 592 CA ARG A 78 42.647 53.544 21.039 1.00 0.00 C
|
| 594 |
+
ATOM 593 C ARG A 78 43.389 54.276 19.926 1.00 0.00 C
|
| 595 |
+
ATOM 594 CB ARG A 78 41.216 54.076 21.152 1.00 0.00 C
|
| 596 |
+
ATOM 595 O ARG A 78 43.012 54.184 18.756 1.00 0.00 O
|
| 597 |
+
ATOM 596 CG ARG A 78 40.294 53.192 21.977 1.00 0.00 C
|
| 598 |
+
ATOM 597 CD ARG A 78 38.883 53.760 22.049 1.00 0.00 C
|
| 599 |
+
ATOM 598 NE ARG A 78 37.967 52.843 22.718 1.00 0.00 N
|
| 600 |
+
ATOM 599 NH1 ARG A 78 36.112 54.201 22.488 1.00 0.00 N
|
| 601 |
+
ATOM 600 NH2 ARG A 78 35.927 52.169 23.532 1.00 0.00 N
|
| 602 |
+
ATOM 601 CZ ARG A 78 36.671 53.073 22.912 1.00 0.00 C
|
| 603 |
+
ATOM 602 N GLY A 79 44.329 55.020 20.285 1.00 0.00 N
|
| 604 |
+
ATOM 603 CA GLY A 79 45.135 55.703 19.285 1.00 0.00 C
|
| 605 |
+
ATOM 604 C GLY A 79 44.509 56.996 18.795 1.00 0.00 C
|
| 606 |
+
ATOM 605 O GLY A 79 44.875 57.507 17.735 1.00 0.00 O
|
| 607 |
+
ATOM 606 N ILE A 80 43.542 57.490 19.485 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA ILE A 80 42.870 58.728 19.107 1.00 0.00 C
|
| 609 |
+
ATOM 608 C ILE A 80 43.796 59.916 19.361 1.00 0.00 C
|
| 610 |
+
ATOM 609 CB ILE A 80 41.543 58.910 19.877 1.00 0.00 C
|
| 611 |
+
ATOM 610 O ILE A 80 43.924 60.804 18.514 1.00 0.00 O
|
| 612 |
+
ATOM 611 CG1 ILE A 80 40.546 57.815 19.486 1.00 0.00 C
|
| 613 |
+
ATOM 612 CG2 ILE A 80 40.957 60.301 19.621 1.00 0.00 C
|
| 614 |
+
ATOM 613 CD1 ILE A 80 39.255 57.835 20.294 1.00 0.00 C
|
| 615 |
+
ATOM 614 N VAL A 81 44.450 59.974 20.471 1.00 0.00 N
|
| 616 |
+
ATOM 615 CA VAL A 81 45.422 61.000 20.837 1.00 0.00 C
|
| 617 |
+
ATOM 616 C VAL A 81 46.505 60.391 21.726 1.00 0.00 C
|
| 618 |
+
ATOM 617 CB VAL A 81 44.748 62.189 21.557 1.00 0.00 C
|
| 619 |
+
ATOM 618 O VAL A 81 46.218 59.539 22.571 1.00 0.00 O
|
| 620 |
+
ATOM 619 CG1 VAL A 81 44.107 61.733 22.867 1.00 0.00 C
|
| 621 |
+
ATOM 620 CG2 VAL A 81 45.763 63.301 21.814 1.00 0.00 C
|
| 622 |
+
ATOM 621 N LYS A 82 47.678 60.723 21.428 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA LYS A 82 48.788 60.290 22.272 1.00 0.00 C
|
| 624 |
+
ATOM 623 C LYS A 82 49.002 61.254 23.435 1.00 0.00 C
|
| 625 |
+
ATOM 624 CB LYS A 82 50.071 60.166 21.450 1.00 0.00 C
|
| 626 |
+
ATOM 625 O LYS A 82 49.518 62.357 23.247 1.00 0.00 O
|
| 627 |
+
ATOM 626 CG LYS A 82 50.039 59.051 20.416 1.00 0.00 C
|
| 628 |
+
ATOM 627 CD LYS A 82 51.345 58.974 19.635 1.00 0.00 C
|
| 629 |
+
ATOM 628 CE LYS A 82 51.263 57.956 18.505 1.00 0.00 C
|
| 630 |
+
ATOM 629 NZ LYS A 82 52.492 57.970 17.657 1.00 0.00 N
|
| 631 |
+
ATOM 630 N VAL A 83 48.666 60.804 24.614 1.00 0.00 N
|
| 632 |
+
ATOM 631 CA VAL A 83 48.718 61.688 25.773 1.00 0.00 C
|
| 633 |
+
ATOM 632 C VAL A 83 49.380 60.964 26.944 1.00 0.00 C
|
| 634 |
+
ATOM 633 CB VAL A 83 47.309 62.177 26.178 1.00 0.00 C
|
| 635 |
+
ATOM 634 O VAL A 83 49.317 59.737 27.040 1.00 0.00 O
|
| 636 |
+
ATOM 635 CG1 VAL A 83 47.370 62.991 27.469 1.00 0.00 C
|
| 637 |
+
ATOM 636 CG2 VAL A 83 46.688 63.001 25.052 1.00 0.00 C
|
| 638 |
+
ATOM 637 N ALA A 84 50.009 61.665 27.724 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA ALA A 84 50.444 61.233 29.050 1.00 0.00 C
|
| 640 |
+
ATOM 639 C ALA A 84 50.197 62.321 30.090 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB ALA A 84 51.922 60.850 29.025 1.00 0.00 C
|
| 642 |
+
ATOM 641 O ALA A 84 50.217 63.512 29.769 1.00 0.00 O
|
| 643 |
+
ATOM 642 N ALA A 85 49.929 61.923 31.272 1.00 0.00 N
|
| 644 |
+
ATOM 643 CA ALA A 85 49.652 62.849 32.367 1.00 0.00 C
|
| 645 |
+
ATOM 644 C ALA A 85 50.531 62.547 33.578 1.00 0.00 C
|
| 646 |
+
ATOM 645 CB ALA A 85 48.177 62.788 32.757 1.00 0.00 C
|
| 647 |
+
ATOM 646 O ALA A 85 50.739 61.382 33.926 1.00 0.00 O
|
| 648 |
+
ATOM 647 N VAL A 86 51.035 63.574 34.161 1.00 0.00 N
|
| 649 |
+
ATOM 648 CA VAL A 86 51.834 63.486 35.379 1.00 0.00 C
|
| 650 |
+
ATOM 649 C VAL A 86 51.394 64.566 36.365 1.00 0.00 C
|
| 651 |
+
ATOM 650 CB VAL A 86 53.343 63.624 35.079 1.00 0.00 C
|
| 652 |
+
ATOM 651 O VAL A 86 50.816 65.581 35.968 1.00 0.00 O
|
| 653 |
+
ATOM 652 CG1 VAL A 86 53.777 62.615 34.017 1.00 0.00 C
|
| 654 |
+
ATOM 653 CG2 VAL A 86 53.672 65.048 34.634 1.00 0.00 C
|
| 655 |
+
ATOM 654 N LYS A 87 51.644 64.359 37.619 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA LYS A 87 51.405 65.404 38.610 1.00 0.00 C
|
| 657 |
+
ATOM 656 C LYS A 87 52.505 66.462 38.568 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB LYS A 87 51.308 64.804 40.012 1.00 0.00 C
|
| 659 |
+
ATOM 658 O LYS A 87 53.667 66.147 38.300 1.00 0.00 O
|
| 660 |
+
ATOM 659 CG LYS A 87 50.103 63.897 40.216 1.00 0.00 C
|
| 661 |
+
ATOM 660 CD LYS A 87 50.012 63.402 41.654 1.00 0.00 C
|
| 662 |
+
ATOM 661 CE LYS A 87 48.781 62.533 41.870 1.00 0.00 C
|
| 663 |
+
ATOM 662 NZ LYS A 87 48.620 62.147 43.304 1.00 0.00 N
|
| 664 |
+
ATOM 663 N ALA A 88 52.093 67.679 38.851 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA ALA A 88 53.072 68.751 39.007 1.00 0.00 C
|
| 666 |
+
ATOM 665 C ALA A 88 53.989 68.487 40.198 1.00 0.00 C
|
| 667 |
+
ATOM 666 CB ALA A 88 52.368 70.096 39.169 1.00 0.00 C
|
| 668 |
+
ATOM 667 O ALA A 88 53.553 67.946 41.217 1.00 0.00 O
|
| 669 |
+
ATOM 668 N PRO A 89 55.247 68.857 40.060 1.00 0.00 N
|
| 670 |
+
ATOM 669 CA PRO A 89 56.139 68.686 41.210 1.00 0.00 C
|
| 671 |
+
ATOM 670 C PRO A 89 55.893 69.719 42.306 1.00 0.00 C
|
| 672 |
+
ATOM 671 CB PRO A 89 57.534 68.856 40.601 1.00 0.00 C
|
| 673 |
+
ATOM 672 O PRO A 89 55.531 70.861 42.013 1.00 0.00 O
|
| 674 |
+
ATOM 673 CG PRO A 89 57.333 69.769 39.435 1.00 0.00 C
|
| 675 |
+
ATOM 674 CD PRO A 89 55.977 69.501 38.846 1.00 0.00 C
|
| 676 |
+
ATOM 675 N GLY A 90 56.033 69.229 43.560 1.00 0.00 N
|
| 677 |
+
ATOM 676 CA GLY A 90 55.929 70.134 44.694 1.00 0.00 C
|
| 678 |
+
ATOM 677 C GLY A 90 54.516 70.259 45.231 1.00 0.00 C
|
| 679 |
+
ATOM 678 O GLY A 90 53.585 69.662 44.686 1.00 0.00 O
|
| 680 |
+
ATOM 679 N PHE A 91 54.396 71.108 46.284 1.00 0.00 N
|
| 681 |
+
ATOM 680 CA PHE A 91 53.128 71.381 46.950 1.00 0.00 C
|
| 682 |
+
ATOM 681 C PHE A 91 52.978 72.870 47.240 1.00 0.00 C
|
| 683 |
+
ATOM 682 CB PHE A 91 53.019 70.580 48.251 1.00 0.00 C
|
| 684 |
+
ATOM 683 O PHE A 91 53.971 73.570 47.450 1.00 0.00 O
|
| 685 |
+
ATOM 684 CG PHE A 91 53.026 69.089 48.048 1.00 0.00 C
|
| 686 |
+
ATOM 685 CD1 PHE A 91 51.869 68.419 47.670 1.00 0.00 C
|
| 687 |
+
ATOM 686 CD2 PHE A 91 54.191 68.357 48.235 1.00 0.00 C
|
| 688 |
+
ATOM 687 CE1 PHE A 91 51.873 67.038 47.481 1.00 0.00 C
|
| 689 |
+
ATOM 688 CE2 PHE A 91 54.203 66.977 48.047 1.00 0.00 C
|
| 690 |
+
ATOM 689 CZ PHE A 91 53.043 66.320 47.672 1.00 0.00 C
|
| 691 |
+
ATOM 690 N GLY A 92 51.718 73.215 47.178 1.00 0.00 N
|
| 692 |
+
ATOM 691 CA GLY A 92 51.469 74.601 47.539 1.00 0.00 C
|
| 693 |
+
ATOM 692 C GLY A 92 52.205 75.589 46.656 1.00 0.00 C
|
| 694 |
+
ATOM 693 O GLY A 92 52.180 75.473 45.428 1.00 0.00 O
|
| 695 |
+
ATOM 694 N ASP A 93 52.829 76.621 47.314 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA ASP A 93 53.534 77.683 46.603 1.00 0.00 C
|
| 697 |
+
ATOM 696 C ASP A 93 54.707 77.123 45.802 1.00 0.00 C
|
| 698 |
+
ATOM 697 CB ASP A 93 54.029 78.750 47.583 1.00 0.00 C
|
| 699 |
+
ATOM 698 O ASP A 93 55.040 77.640 44.733 1.00 0.00 O
|
| 700 |
+
ATOM 699 CG ASP A 93 52.908 79.618 48.127 1.00 0.00 C
|
| 701 |
+
ATOM 700 OD1 ASP A 93 51.830 79.687 47.501 1.00 0.00 O
|
| 702 |
+
ATOM 701 OD2 ASP A 93 53.108 80.243 49.192 1.00 0.00 O
|
| 703 |
+
ATOM 702 N ARG A 94 55.291 76.088 46.342 1.00 0.00 N
|
| 704 |
+
ATOM 703 CA ARG A 94 56.403 75.476 45.622 1.00 0.00 C
|
| 705 |
+
ATOM 704 C ARG A 94 55.939 74.893 44.291 1.00 0.00 C
|
| 706 |
+
ATOM 705 CB ARG A 94 57.059 74.385 46.472 1.00 0.00 C
|
| 707 |
+
ATOM 706 O ARG A 94 56.636 75.008 43.281 1.00 0.00 O
|
| 708 |
+
ATOM 707 CG ARG A 94 58.321 73.799 45.857 1.00 0.00 C
|
| 709 |
+
ATOM 708 CD ARG A 94 58.987 72.794 46.786 1.00 0.00 C
|
| 710 |
+
ATOM 709 NE ARG A 94 60.203 72.239 46.197 1.00 0.00 N
|
| 711 |
+
ATOM 710 NH1 ARG A 94 60.777 70.987 48.051 1.00 0.00 N
|
| 712 |
+
ATOM 711 NH2 ARG A 94 62.104 70.951 46.183 1.00 0.00 N
|
| 713 |
+
ATOM 712 CZ ARG A 94 61.025 71.394 46.812 1.00 0.00 C
|
| 714 |
+
ATOM 713 N ARG A 95 54.782 74.238 44.271 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA ARG A 95 54.215 73.719 43.030 1.00 0.00 C
|
| 716 |
+
ATOM 715 C ARG A 95 54.028 74.833 42.006 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB ARG A 95 52.879 73.023 43.299 1.00 0.00 C
|
| 718 |
+
ATOM 717 O ARG A 95 54.382 74.672 40.836 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG ARG A 95 52.212 72.468 42.050 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD ARG A 95 50.855 71.852 42.361 1.00 0.00 C
|
| 721 |
+
ATOM 720 NE ARG A 95 49.909 72.850 42.850 1.00 0.00 N
|
| 722 |
+
ATOM 721 NH1 ARG A 95 48.935 71.462 44.418 1.00 0.00 N
|
| 723 |
+
ATOM 722 NH2 ARG A 95 48.204 73.622 44.182 1.00 0.00 N
|
| 724 |
+
ATOM 723 CZ ARG A 95 49.018 72.642 43.816 1.00 0.00 C
|
| 725 |
+
ATOM 724 N LYS A 96 53.522 75.949 42.398 1.00 0.00 N
|
| 726 |
+
ATOM 725 CA LYS A 96 53.299 77.077 41.498 1.00 0.00 C
|
| 727 |
+
ATOM 726 C LYS A 96 54.612 77.566 40.894 1.00 0.00 C
|
| 728 |
+
ATOM 727 CB LYS A 96 52.603 78.222 42.235 1.00 0.00 C
|
| 729 |
+
ATOM 728 O LYS A 96 54.681 77.853 39.696 1.00 0.00 O
|
| 730 |
+
ATOM 729 CG LYS A 96 51.176 77.909 42.659 1.00 0.00 C
|
| 731 |
+
ATOM 730 CD LYS A 96 50.528 79.094 43.363 1.00 0.00 C
|
| 732 |
+
ATOM 731 CE LYS A 96 49.115 78.768 43.826 1.00 0.00 C
|
| 733 |
+
ATOM 732 NZ LYS A 96 48.489 79.916 44.547 1.00 0.00 N
|
| 734 |
+
ATOM 733 N ALA A 97 55.582 77.663 41.739 1.00 0.00 N
|
| 735 |
+
ATOM 734 CA ALA A 97 56.900 78.097 41.282 1.00 0.00 C
|
| 736 |
+
ATOM 735 C ALA A 97 57.482 77.110 40.274 1.00 0.00 C
|
| 737 |
+
ATOM 736 CB ALA A 97 57.846 78.264 42.468 1.00 0.00 C
|
| 738 |
+
ATOM 737 O ALA A 97 58.041 77.515 39.252 1.00 0.00 O
|
| 739 |
+
ATOM 738 N MET A 98 57.380 75.818 40.555 1.00 0.00 N
|
| 740 |
+
ATOM 739 CA MET A 98 57.906 74.792 39.660 1.00 0.00 C
|
| 741 |
+
ATOM 740 C MET A 98 57.160 74.795 38.330 1.00 0.00 C
|
| 742 |
+
ATOM 741 CB MET A 98 57.812 73.410 40.309 1.00 0.00 C
|
| 743 |
+
ATOM 742 O MET A 98 57.773 74.664 37.269 1.00 0.00 O
|
| 744 |
+
ATOM 743 CG MET A 98 58.727 73.232 41.509 1.00 0.00 C
|
| 745 |
+
ATOM 744 SD MET A 98 60.501 73.201 41.041 1.00 0.00 S
|
| 746 |
+
ATOM 745 CE MET A 98 60.561 71.638 40.120 1.00 0.00 C
|
| 747 |
+
ATOM 746 N LEU A 99 55.840 74.903 38.373 1.00 0.00 N
|
| 748 |
+
ATOM 747 CA LEU A 99 55.068 75.004 37.139 1.00 0.00 C
|
| 749 |
+
ATOM 748 C LEU A 99 55.528 76.196 36.306 1.00 0.00 C
|
| 750 |
+
ATOM 749 CB LEU A 99 53.574 75.131 37.451 1.00 0.00 C
|
| 751 |
+
ATOM 750 O LEU A 99 55.645 76.094 35.083 1.00 0.00 O
|
| 752 |
+
ATOM 751 CG LEU A 99 52.845 73.837 37.815 1.00 0.00 C
|
| 753 |
+
ATOM 752 CD1 LEU A 99 51.447 74.146 38.341 1.00 0.00 C
|
| 754 |
+
ATOM 753 CD2 LEU A 99 52.775 72.905 36.609 1.00 0.00 C
|
| 755 |
+
ATOM 754 N GLN A 100 55.814 77.310 36.971 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA GLN A 100 56.281 78.492 36.253 1.00 0.00 C
|
| 757 |
+
ATOM 756 C GLN A 100 57.653 78.251 35.631 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB GLN A 100 56.333 79.703 37.186 1.00 0.00 C
|
| 759 |
+
ATOM 758 O GLN A 100 57.921 78.696 34.513 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG GLN A 100 56.606 81.020 36.473 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD GLN A 100 55.553 81.350 35.431 1.00 0.00 C
|
| 762 |
+
ATOM 761 NE2 GLN A 100 55.998 81.687 34.225 1.00 0.00 N
|
| 763 |
+
ATOM 762 OE1 GLN A 100 54.350 81.302 35.707 1.00 0.00 O
|
| 764 |
+
ATOM 763 N ASP A 101 58.521 77.523 36.349 1.00 0.00 N
|
| 765 |
+
ATOM 764 CA ASP A 101 59.825 77.167 35.795 1.00 0.00 C
|
| 766 |
+
ATOM 765 C ASP A 101 59.673 76.312 34.539 1.00 0.00 C
|
| 767 |
+
ATOM 766 CB ASP A 101 60.666 76.427 36.836 1.00 0.00 C
|
| 768 |
+
ATOM 767 O ASP A 101 60.362 76.537 33.542 1.00 0.00 O
|
| 769 |
+
ATOM 768 CG ASP A 101 61.187 77.339 37.934 1.00 0.00 C
|
| 770 |
+
ATOM 769 OD1 ASP A 101 61.125 78.577 37.779 1.00 0.00 O
|
| 771 |
+
ATOM 770 OD2 ASP A 101 61.665 76.813 38.963 1.00 0.00 O
|
| 772 |
+
ATOM 771 N ILE A 102 58.746 75.334 34.612 1.00 0.00 N
|
| 773 |
+
ATOM 772 CA ILE A 102 58.507 74.467 33.463 1.00 0.00 C
|
| 774 |
+
ATOM 773 C ILE A 102 57.922 75.284 32.313 1.00 0.00 C
|
| 775 |
+
ATOM 774 CB ILE A 102 57.564 73.298 33.824 1.00 0.00 C
|
| 776 |
+
ATOM 775 O ILE A 102 58.301 75.096 31.154 1.00 0.00 O
|
| 777 |
+
ATOM 776 CG1 ILE A 102 58.182 72.434 34.929 1.00 0.00 C
|
| 778 |
+
ATOM 777 CG2 ILE A 102 57.246 72.456 32.584 1.00 0.00 C
|
| 779 |
+
ATOM 778 CD1 ILE A 102 57.226 71.408 35.521 1.00 0.00 C
|
| 780 |
+
ATOM 779 N ALA A 103 57.030 76.210 32.608 1.00 0.00 N
|
| 781 |
+
ATOM 780 CA ALA A 103 56.455 77.085 31.589 1.00 0.00 C
|
| 782 |
+
ATOM 781 C ALA A 103 57.541 77.891 30.882 1.00 0.00 C
|
| 783 |
+
ATOM 782 CB ALA A 103 55.422 78.020 32.212 1.00 0.00 C
|
| 784 |
+
ATOM 783 O ALA A 103 57.526 78.021 29.656 1.00 0.00 O
|
| 785 |
+
ATOM 784 N THR A 104 58.483 78.414 31.679 1.00 0.00 N
|
| 786 |
+
ATOM 785 CA THR A 104 59.594 79.188 31.137 1.00 0.00 C
|
| 787 |
+
ATOM 786 C THR A 104 60.468 78.320 30.235 1.00 0.00 C
|
| 788 |
+
ATOM 787 CB THR A 104 60.454 79.795 32.260 1.00 0.00 C
|
| 789 |
+
ATOM 788 O THR A 104 60.859 78.746 29.146 1.00 0.00 O
|
| 790 |
+
ATOM 789 CG2 THR A 104 61.600 80.624 31.688 1.00 0.00 C
|
| 791 |
+
ATOM 790 OG1 THR A 104 59.634 80.636 33.081 1.00 0.00 O
|
| 792 |
+
ATOM 791 N LEU A 105 60.711 77.181 30.638 1.00 0.00 N
|
| 793 |
+
ATOM 792 CA LEU A 105 61.573 76.264 29.900 1.00 0.00 C
|
| 794 |
+
ATOM 793 C LEU A 105 60.924 75.849 28.584 1.00 0.00 C
|
| 795 |
+
ATOM 794 CB LEU A 105 61.884 75.024 30.743 1.00 0.00 C
|
| 796 |
+
ATOM 795 O LEU A 105 61.608 75.700 27.570 1.00 0.00 O
|
| 797 |
+
ATOM 796 CG LEU A 105 62.677 73.915 30.051 1.00 0.00 C
|
| 798 |
+
ATOM 797 CD1 LEU A 105 64.123 74.349 29.842 1.00 0.00 C
|
| 799 |
+
ATOM 798 CD2 LEU A 105 62.612 72.625 30.861 1.00 0.00 C
|
| 800 |
+
ATOM 799 N THR A 106 59.607 75.665 28.551 1.00 0.00 N
|
| 801 |
+
ATOM 800 CA THR A 106 58.901 75.050 27.432 1.00 0.00 C
|
| 802 |
+
ATOM 801 C THR A 106 58.184 76.108 26.598 1.00 0.00 C
|
| 803 |
+
ATOM 802 CB THR A 106 57.885 74.002 27.921 1.00 0.00 C
|
| 804 |
+
ATOM 803 O THR A 106 57.683 75.814 25.511 1.00 0.00 O
|
| 805 |
+
ATOM 804 CG2 THR A 106 58.565 72.927 28.762 1.00 0.00 C
|
| 806 |
+
ATOM 805 OG1 THR A 106 56.883 74.651 28.714 1.00 0.00 O
|
| 807 |
+
ATOM 806 N GLY A 107 58.061 77.325 27.071 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA GLY A 107 57.391 78.393 26.346 1.00 0.00 C
|
| 809 |
+
ATOM 808 C GLY A 107 55.881 78.353 26.484 1.00 0.00 C
|
| 810 |
+
ATOM 809 O GLY A 107 55.161 78.920 25.659 1.00 0.00 O
|
| 811 |
+
ATOM 810 N GLY A 108 55.401 77.641 27.483 1.00 0.00 N
|
| 812 |
+
ATOM 811 CA GLY A 108 53.968 77.531 27.705 1.00 0.00 C
|
| 813 |
+
ATOM 812 C GLY A 108 53.452 78.490 28.762 1.00 0.00 C
|
| 814 |
+
ATOM 813 O GLY A 108 54.197 79.340 29.252 1.00 0.00 O
|
| 815 |
+
ATOM 814 N THR A 109 52.215 78.377 29.035 1.00 0.00 N
|
| 816 |
+
ATOM 815 CA THR A 109 51.531 79.178 30.044 1.00 0.00 C
|
| 817 |
+
ATOM 816 C THR A 109 50.894 78.283 31.104 1.00 0.00 C
|
| 818 |
+
ATOM 817 CB THR A 109 50.450 80.073 29.409 1.00 0.00 C
|
| 819 |
+
ATOM 818 O THR A 109 50.318 77.243 30.780 1.00 0.00 O
|
| 820 |
+
ATOM 819 CG2 THR A 109 49.756 80.930 30.463 1.00 0.00 C
|
| 821 |
+
ATOM 820 OG1 THR A 109 51.060 80.932 28.438 1.00 0.00 O
|
| 822 |
+
ATOM 821 N VAL A 110 51.055 78.669 32.380 1.00 0.00 N
|
| 823 |
+
ATOM 822 CA VAL A 110 50.394 77.946 33.461 1.00 0.00 C
|
| 824 |
+
ATOM 823 C VAL A 110 48.925 78.360 33.537 1.00 0.00 C
|
| 825 |
+
ATOM 824 CB VAL A 110 51.088 78.196 34.818 1.00 0.00 C
|
| 826 |
+
ATOM 825 O VAL A 110 48.614 79.530 33.773 1.00 0.00 O
|
| 827 |
+
ATOM 826 CG1 VAL A 110 50.390 77.420 35.934 1.00 0.00 C
|
| 828 |
+
ATOM 827 CG2 VAL A 110 52.565 77.812 34.740 1.00 0.00 C
|
| 829 |
+
ATOM 828 N ILE A 111 48.108 77.476 33.292 1.00 0.00 N
|
| 830 |
+
ATOM 829 CA ILE A 111 46.675 77.718 33.425 1.00 0.00 C
|
| 831 |
+
ATOM 830 C ILE A 111 46.279 77.673 34.899 1.00 0.00 C
|
| 832 |
+
ATOM 831 CB ILE A 111 45.851 76.691 32.616 1.00 0.00 C
|
| 833 |
+
ATOM 832 O ILE A 111 46.354 76.620 35.537 1.00 0.00 O
|
| 834 |
+
ATOM 833 CG1 ILE A 111 46.342 76.636 31.166 1.00 0.00 C
|
| 835 |
+
ATOM 834 CG2 ILE A 111 44.358 77.027 32.678 1.00 0.00 C
|
| 836 |
+
ATOM 835 CD1 ILE A 111 46.194 77.950 30.411 1.00 0.00 C
|
| 837 |
+
ATOM 836 N SER A 112 45.929 78.787 35.412 1.00 0.00 N
|
| 838 |
+
ATOM 837 CA SER A 112 45.579 78.932 36.821 1.00 0.00 C
|
| 839 |
+
ATOM 838 C SER A 112 44.302 79.748 36.992 1.00 0.00 C
|
| 840 |
+
ATOM 839 CB SER A 112 46.722 79.593 37.592 1.00 0.00 C
|
| 841 |
+
ATOM 840 O SER A 112 44.121 80.773 36.333 1.00 0.00 O
|
| 842 |
+
ATOM 841 OG SER A 112 46.316 79.925 38.909 1.00 0.00 O
|
| 843 |
+
ATOM 842 N GLU A 113 43.446 79.310 37.791 1.00 0.00 N
|
| 844 |
+
ATOM 843 CA GLU A 113 42.224 80.042 38.107 1.00 0.00 C
|
| 845 |
+
ATOM 844 C GLU A 113 42.534 81.346 38.837 1.00 0.00 C
|
| 846 |
+
ATOM 845 CB GLU A 113 41.283 79.178 38.950 1.00 0.00 C
|
| 847 |
+
ATOM 846 O GLU A 113 41.781 82.316 38.732 1.00 0.00 O
|
| 848 |
+
ATOM 847 CG GLU A 113 40.692 77.994 38.197 1.00 0.00 C
|
| 849 |
+
ATOM 848 CD GLU A 113 39.759 77.147 39.047 1.00 0.00 C
|
| 850 |
+
ATOM 849 OE1 GLU A 113 39.628 77.421 40.262 1.00 0.00 O
|
| 851 |
+
ATOM 850 OE2 GLU A 113 39.155 76.202 38.493 1.00 0.00 O
|
| 852 |
+
ATOM 851 N GLU A 114 43.632 81.364 39.457 1.00 0.00 N
|
| 853 |
+
ATOM 852 CA GLU A 114 44.030 82.556 40.199 1.00 0.00 C
|
| 854 |
+
ATOM 853 C GLU A 114 44.224 83.748 39.266 1.00 0.00 C
|
| 855 |
+
ATOM 854 CB GLU A 114 45.314 82.294 40.991 1.00 0.00 C
|
| 856 |
+
ATOM 855 O GLU A 114 43.959 84.891 39.647 1.00 0.00 O
|
| 857 |
+
ATOM 856 CG GLU A 114 45.118 81.388 42.197 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD GLU A 114 46.392 81.170 42.997 1.00 0.00 C
|
| 859 |
+
ATOM 858 OE1 GLU A 114 47.454 81.706 42.606 1.00 0.00 O
|
| 860 |
+
ATOM 859 OE2 GLU A 114 46.329 80.457 44.024 1.00 0.00 O
|
| 861 |
+
ATOM 860 N ILE A 115 44.648 83.414 38.074 1.00 0.00 N
|
| 862 |
+
ATOM 861 CA ILE A 115 44.898 84.512 37.146 1.00 0.00 C
|
| 863 |
+
ATOM 862 C ILE A 115 43.804 84.545 36.081 1.00 0.00 C
|
| 864 |
+
ATOM 863 CB ILE A 115 46.288 84.387 36.484 1.00 0.00 C
|
| 865 |
+
ATOM 864 O ILE A 115 43.975 85.161 35.026 1.00 0.00 O
|
| 866 |
+
ATOM 865 CG1 ILE A 115 46.401 83.059 35.727 1.00 0.00 C
|
| 867 |
+
ATOM 866 CG2 ILE A 115 47.398 84.518 37.530 1.00 0.00 C
|
| 868 |
+
ATOM 867 CD1 ILE A 115 47.644 82.947 34.854 1.00 0.00 C
|
| 869 |
+
ATOM 868 N GLY A 116 42.721 83.879 36.409 1.00 0.00 N
|
| 870 |
+
ATOM 869 CA GLY A 116 41.508 83.980 35.613 1.00 0.00 C
|
| 871 |
+
ATOM 870 C GLY A 116 41.563 83.171 34.331 1.00 0.00 C
|
| 872 |
+
ATOM 871 O GLY A 116 40.769 83.392 33.416 1.00 0.00 O
|
| 873 |
+
ATOM 872 N MET A 117 42.532 82.281 34.245 1.00 0.00 N
|
| 874 |
+
ATOM 873 CA MET A 117 42.625 81.439 33.055 1.00 0.00 C
|
| 875 |
+
ATOM 874 C MET A 117 41.862 80.134 33.251 1.00 0.00 C
|
| 876 |
+
ATOM 875 CB MET A 117 44.087 81.144 32.718 1.00 0.00 C
|
| 877 |
+
ATOM 876 O MET A 117 42.032 79.457 34.267 1.00 0.00 O
|
| 878 |
+
ATOM 877 CG MET A 117 44.886 82.376 32.321 1.00 0.00 C
|
| 879 |
+
ATOM 878 SD MET A 117 46.607 81.971 31.832 1.00 0.00 S
|
| 880 |
+
ATOM 879 CE MET A 117 46.307 81.197 30.219 1.00 0.00 C
|
| 881 |
+
ATOM 880 N GLU A 118 41.071 79.848 32.318 1.00 0.00 N
|
| 882 |
+
ATOM 881 CA GLU A 118 40.282 78.621 32.351 1.00 0.00 C
|
| 883 |
+
ATOM 882 C GLU A 118 40.798 77.607 31.333 1.00 0.00 C
|
| 884 |
+
ATOM 883 CB GLU A 118 38.804 78.923 32.088 1.00 0.00 C
|
| 885 |
+
ATOM 884 O GLU A 118 41.112 77.965 30.196 1.00 0.00 O
|
| 886 |
+
ATOM 885 CG GLU A 118 38.157 79.795 33.155 1.00 0.00 C
|
| 887 |
+
ATOM 886 CD GLU A 118 36.711 80.148 32.845 1.00 0.00 C
|
| 888 |
+
ATOM 887 OE1 GLU A 118 36.248 79.874 31.714 1.00 0.00 O
|
| 889 |
+
ATOM 888 OE2 GLU A 118 36.035 80.703 33.740 1.00 0.00 O
|
| 890 |
+
ATOM 889 N LEU A 119 40.821 76.367 31.810 1.00 0.00 N
|
| 891 |
+
ATOM 890 CA LEU A 119 41.346 75.306 30.957 1.00 0.00 C
|
| 892 |
+
ATOM 891 C LEU A 119 40.507 75.159 29.692 1.00 0.00 C
|
| 893 |
+
ATOM 892 CB LEU A 119 41.382 73.976 31.717 1.00 0.00 C
|
| 894 |
+
ATOM 893 O LEU A 119 41.044 74.903 28.613 1.00 0.00 O
|
| 895 |
+
ATOM 894 CG LEU A 119 41.992 72.788 30.973 1.00 0.00 C
|
| 896 |
+
ATOM 895 CD1 LEU A 119 43.373 73.152 30.436 1.00 0.00 C
|
| 897 |
+
ATOM 896 CD2 LEU A 119 42.073 71.569 31.887 1.00 0.00 C
|
| 898 |
+
ATOM 897 N GLU A 120 39.203 75.460 29.726 1.00 0.00 N
|
| 899 |
+
ATOM 898 CA GLU A 120 38.280 75.362 28.598 1.00 0.00 C
|
| 900 |
+
ATOM 899 C GLU A 120 38.636 76.366 27.506 1.00 0.00 C
|
| 901 |
+
ATOM 900 CB GLU A 120 36.838 75.578 29.062 1.00 0.00 C
|
| 902 |
+
ATOM 901 O GLU A 120 38.272 76.181 26.343 1.00 0.00 O
|
| 903 |
+
ATOM 902 CG GLU A 120 36.306 74.468 29.958 1.00 0.00 C
|
| 904 |
+
ATOM 903 CD GLU A 120 36.526 74.733 31.438 1.00 0.00 C
|
| 905 |
+
ATOM 904 OE1 GLU A 120 37.347 75.614 31.782 1.00 0.00 O
|
| 906 |
+
ATOM 905 OE2 GLU A 120 35.870 74.056 32.261 1.00 0.00 O
|
| 907 |
+
ATOM 906 N LYS A 121 39.357 77.341 27.891 1.00 0.00 N
|
| 908 |
+
ATOM 907 CA LYS A 121 39.655 78.420 26.954 1.00 0.00 C
|
| 909 |
+
ATOM 908 C LYS A 121 41.092 78.329 26.451 1.00 0.00 C
|
| 910 |
+
ATOM 909 CB LYS A 121 39.413 79.781 27.607 1.00 0.00 C
|
| 911 |
+
ATOM 910 O LYS A 121 41.543 79.187 25.688 1.00 0.00 O
|
| 912 |
+
ATOM 911 CG LYS A 121 37.957 80.048 27.963 1.00 0.00 C
|
| 913 |
+
ATOM 912 CD LYS A 121 37.772 81.439 28.553 1.00 0.00 C
|
| 914 |
+
ATOM 913 CE LYS A 121 36.312 81.715 28.890 1.00 0.00 C
|
| 915 |
+
ATOM 914 NZ LYS A 121 36.139 83.035 29.566 1.00 0.00 N
|
| 916 |
+
ATOM 915 N ALA A 122 41.739 77.359 26.884 1.00 0.00 N
|
| 917 |
+
ATOM 916 CA ALA A 122 43.136 77.192 26.491 1.00 0.00 C
|
| 918 |
+
ATOM 917 C ALA A 122 43.251 76.854 25.007 1.00 0.00 C
|
| 919 |
+
ATOM 918 CB ALA A 122 43.801 76.107 27.333 1.00 0.00 C
|
| 920 |
+
ATOM 919 O ALA A 122 42.422 76.118 24.466 1.00 0.00 O
|
| 921 |
+
ATOM 920 N THR A 123 44.203 77.407 24.324 1.00 0.00 N
|
| 922 |
+
ATOM 921 CA THR A 123 44.499 77.167 22.917 1.00 0.00 C
|
| 923 |
+
ATOM 922 C THR A 123 45.908 76.603 22.748 1.00 0.00 C
|
| 924 |
+
ATOM 923 CB THR A 123 44.357 78.458 22.089 1.00 0.00 C
|
| 925 |
+
ATOM 924 O THR A 123 46.673 76.535 23.712 1.00 0.00 O
|
| 926 |
+
ATOM 925 CG2 THR A 123 43.000 79.114 22.321 1.00 0.00 C
|
| 927 |
+
ATOM 926 OG1 THR A 123 45.391 79.375 22.464 1.00 0.00 O
|
| 928 |
+
ATOM 927 N LEU A 124 46.301 76.245 21.508 1.00 0.00 N
|
| 929 |
+
ATOM 928 CA LEU A 124 47.614 75.675 21.233 1.00 0.00 C
|
| 930 |
+
ATOM 929 C LEU A 124 48.722 76.657 21.602 1.00 0.00 C
|
| 931 |
+
ATOM 930 CB LEU A 124 47.731 75.286 19.757 1.00 0.00 C
|
| 932 |
+
ATOM 931 O LEU A 124 49.827 76.246 21.961 1.00 0.00 O
|
| 933 |
+
ATOM 932 CG LEU A 124 46.937 74.056 19.315 1.00 0.00 C
|
| 934 |
+
ATOM 933 CD1 LEU A 124 47.138 73.803 17.824 1.00 0.00 C
|
| 935 |
+
ATOM 934 CD2 LEU A 124 47.344 72.834 20.130 1.00 0.00 C
|
| 936 |
+
ATOM 935 N GLU A 125 48.430 77.918 21.592 1.00 0.00 N
|
| 937 |
+
ATOM 936 CA GLU A 125 49.411 78.960 21.884 1.00 0.00 C
|
| 938 |
+
ATOM 937 C GLU A 125 49.768 78.982 23.367 1.00 0.00 C
|
| 939 |
+
ATOM 938 CB GLU A 125 48.885 80.331 21.448 1.00 0.00 C
|
| 940 |
+
ATOM 939 O GLU A 125 50.821 79.495 23.750 1.00 0.00 O
|
| 941 |
+
ATOM 940 CG GLU A 125 48.755 80.489 19.941 1.00 0.00 C
|
| 942 |
+
ATOM 941 CD GLU A 125 48.252 81.862 19.523 1.00 0.00 C
|
| 943 |
+
ATOM 942 OE1 GLU A 125 48.046 82.727 20.405 1.00 0.00 O
|
| 944 |
+
ATOM 943 OE2 GLU A 125 48.062 82.075 18.304 1.00 0.00 O
|
| 945 |
+
ATOM 944 N ASP A 126 48.888 78.436 24.149 1.00 0.00 N
|
| 946 |
+
ATOM 945 CA ASP A 126 49.121 78.405 25.590 1.00 0.00 C
|
| 947 |
+
ATOM 946 C ASP A 126 49.974 77.201 25.982 1.00 0.00 C
|
| 948 |
+
ATOM 947 CB ASP A 126 47.792 78.377 26.348 1.00 0.00 C
|
| 949 |
+
ATOM 948 O ASP A 126 50.449 77.113 27.117 1.00 0.00 O
|
| 950 |
+
ATOM 949 CG ASP A 126 46.967 79.635 26.143 1.00 0.00 C
|
| 951 |
+
ATOM 950 OD1 ASP A 126 47.528 80.750 26.201 1.00 0.00 O
|
| 952 |
+
ATOM 951 OD2 ASP A 126 45.742 79.511 25.924 1.00 0.00 O
|
| 953 |
+
ATOM 952 N LEU A 127 50.158 76.266 25.047 1.00 0.00 N
|
| 954 |
+
ATOM 953 CA LEU A 127 50.866 75.029 25.361 1.00 0.00 C
|
| 955 |
+
ATOM 954 C LEU A 127 52.370 75.200 25.174 1.00 0.00 C
|
| 956 |
+
ATOM 955 CB LEU A 127 50.358 73.883 24.481 1.00 0.00 C
|
| 957 |
+
ATOM 956 O LEU A 127 52.810 75.925 24.278 1.00 0.00 O
|
| 958 |
+
ATOM 957 CG LEU A 127 48.857 73.598 24.538 1.00 0.00 C
|
| 959 |
+
ATOM 958 CD1 LEU A 127 48.507 72.417 23.640 1.00 0.00 C
|
| 960 |
+
ATOM 959 CD2 LEU A 127 48.417 73.334 25.975 1.00 0.00 C
|
| 961 |
+
ATOM 960 N GLY A 128 53.147 74.618 26.027 1.00 0.00 N
|
| 962 |
+
ATOM 961 CA GLY A 128 54.586 74.531 25.844 1.00 0.00 C
|
| 963 |
+
ATOM 962 C GLY A 128 54.995 73.506 24.802 1.00 0.00 C
|
| 964 |
+
ATOM 963 O GLY A 128 54.146 72.809 24.243 1.00 0.00 O
|
| 965 |
+
ATOM 964 N GLN A 129 56.279 73.467 24.531 1.00 0.00 N
|
| 966 |
+
ATOM 965 CA GLN A 129 56.848 72.501 23.597 1.00 0.00 C
|
| 967 |
+
ATOM 966 C GLN A 129 58.190 71.977 24.098 1.00 0.00 C
|
| 968 |
+
ATOM 967 CB GLN A 129 57.011 73.127 22.211 1.00 0.00 C
|
| 969 |
+
ATOM 968 O GLN A 129 58.863 72.637 24.891 1.00 0.00 O
|
| 970 |
+
ATOM 969 CG GLN A 129 55.699 73.566 21.575 1.00 0.00 C
|
| 971 |
+
ATOM 970 CD GLN A 129 55.894 74.229 20.225 1.00 0.00 C
|
| 972 |
+
ATOM 971 NE2 GLN A 129 55.006 75.157 19.886 1.00 0.00 N
|
| 973 |
+
ATOM 972 OE1 GLN A 129 56.836 73.911 19.492 1.00 0.00 O
|
| 974 |
+
ATOM 973 N ALA A 130 58.502 70.864 23.628 1.00 0.00 N
|
| 975 |
+
ATOM 974 CA ALA A 130 59.800 70.248 23.891 1.00 0.00 C
|
| 976 |
+
ATOM 975 C ALA A 130 60.190 69.293 22.766 1.00 0.00 C
|
| 977 |
+
ATOM 976 CB ALA A 130 59.778 69.510 25.228 1.00 0.00 C
|
| 978 |
+
ATOM 977 O ALA A 130 59.329 68.794 22.039 1.00 0.00 O
|
| 979 |
+
ATOM 978 N LYS A 131 61.425 69.092 22.595 1.00 0.00 N
|
| 980 |
+
ATOM 979 CA LYS A 131 61.882 68.136 21.590 1.00 0.00 C
|
| 981 |
+
ATOM 980 C LYS A 131 61.466 66.714 21.956 1.00 0.00 C
|
| 982 |
+
ATOM 981 CB LYS A 131 63.401 68.212 21.427 1.00 0.00 C
|
| 983 |
+
ATOM 982 O LYS A 131 61.001 65.957 21.101 1.00 0.00 O
|
| 984 |
+
ATOM 983 CG LYS A 131 63.948 67.336 20.309 1.00 0.00 C
|
| 985 |
+
ATOM 984 CD LYS A 131 65.455 67.495 20.161 1.00 0.00 C
|
| 986 |
+
ATOM 985 CE LYS A 131 66.012 66.579 19.080 1.00 0.00 C
|
| 987 |
+
ATOM 986 NZ LYS A 131 67.495 66.709 18.954 1.00 0.00 N
|
| 988 |
+
ATOM 987 N ARG A 132 61.648 66.441 23.191 1.00 0.00 N
|
| 989 |
+
ATOM 988 CA ARG A 132 61.367 65.089 23.665 1.00 0.00 C
|
| 990 |
+
ATOM 989 C ARG A 132 61.025 65.091 25.151 1.00 0.00 C
|
| 991 |
+
ATOM 990 CB ARG A 132 62.560 64.168 23.403 1.00 0.00 C
|
| 992 |
+
ATOM 991 O ARG A 132 61.525 65.927 25.908 1.00 0.00 O
|
| 993 |
+
ATOM 992 CG ARG A 132 62.310 62.715 23.774 1.00 0.00 C
|
| 994 |
+
ATOM 993 CD ARG A 132 63.471 61.820 23.365 1.00 0.00 C
|
| 995 |
+
ATOM 994 NE ARG A 132 63.311 60.462 23.876 1.00 0.00 N
|
| 996 |
+
ATOM 995 NH1 ARG A 132 65.404 59.745 23.212 1.00 0.00 N
|
| 997 |
+
ATOM 996 NH2 ARG A 132 63.982 58.305 24.291 1.00 0.00 N
|
| 998 |
+
ATOM 997 CZ ARG A 132 64.233 59.507 23.792 1.00 0.00 C
|
| 999 |
+
ATOM 998 N VAL A 133 60.139 64.173 25.553 1.00 0.00 N
|
| 1000 |
+
ATOM 999 CA VAL A 133 59.823 63.924 26.955 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 C VAL A 133 59.886 62.425 27.241 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CB VAL A 133 58.431 64.480 27.330 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 O VAL A 133 59.380 61.616 26.460 1.00 0.00 O
|
| 1004 |
+
ATOM 1003 CG1 VAL A 133 58.041 64.050 28.743 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 CG2 VAL A 133 58.414 66.003 27.208 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 N VAL A 134 60.515 62.072 28.340 1.00 0.00 N
|
| 1007 |
+
ATOM 1006 CA VAL A 134 60.585 60.693 28.814 1.00 0.00 C
|
| 1008 |
+
ATOM 1007 C VAL A 134 60.025 60.604 30.232 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 CB VAL A 134 62.031 60.152 28.776 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 O VAL A 134 60.453 61.343 31.122 1.00 0.00 O
|
| 1011 |
+
ATOM 1010 CG1 VAL A 134 62.079 58.701 29.253 1.00 0.00 C
|
| 1012 |
+
ATOM 1011 CG2 VAL A 134 62.610 60.273 27.367 1.00 0.00 C
|
| 1013 |
+
ATOM 1012 N ILE A 135 59.077 59.726 30.372 1.00 0.00 N
|
| 1014 |
+
ATOM 1013 CA ILE A 135 58.429 59.560 31.669 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 C ILE A 135 58.549 58.108 32.124 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CB ILE A 135 56.944 59.984 31.616 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O ILE A 135 58.174 57.188 31.392 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 CG1 ILE A 135 56.790 61.295 30.837 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CG2 ILE A 135 56.370 60.116 33.030 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CD1 ILE A 135 55.347 61.649 30.501 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 N ASN A 136 59.025 57.873 33.299 1.00 0.00 N
|
| 1022 |
+
ATOM 1021 CA ASN A 136 58.952 56.561 33.932 1.00 0.00 C
|
| 1023 |
+
ATOM 1022 C ASN A 136 58.087 56.592 35.188 1.00 0.00 C
|
| 1024 |
+
ATOM 1023 CB ASN A 136 60.354 56.046 34.266 1.00 0.00 C
|
| 1025 |
+
ATOM 1024 O ASN A 136 57.382 57.572 35.438 1.00 0.00 O
|
| 1026 |
+
ATOM 1025 CG ASN A 136 61.089 56.944 35.241 1.00 0.00 C
|
| 1027 |
+
ATOM 1026 ND2 ASN A 136 62.367 57.187 34.977 1.00 0.00 N
|
| 1028 |
+
ATOM 1027 OD1 ASN A 136 60.513 57.416 36.225 1.00 0.00 O
|
| 1029 |
+
ATOM 1028 N LYS A 137 58.119 55.554 35.899 1.00 0.00 N
|
| 1030 |
+
ATOM 1029 CA LYS A 137 57.252 55.416 37.066 1.00 0.00 C
|
| 1031 |
+
ATOM 1030 C LYS A 137 57.528 56.515 38.088 1.00 0.00 C
|
| 1032 |
+
ATOM 1031 CB LYS A 137 57.436 54.042 37.711 1.00 0.00 C
|
| 1033 |
+
ATOM 1032 O LYS A 137 56.633 56.915 38.835 1.00 0.00 O
|
| 1034 |
+
ATOM 1033 CG LYS A 137 56.512 53.784 38.892 1.00 0.00 C
|
| 1035 |
+
ATOM 1034 CD LYS A 137 56.710 52.385 39.462 1.00 0.00 C
|
| 1036 |
+
ATOM 1035 CE LYS A 137 55.829 52.148 40.681 1.00 0.00 C
|
| 1037 |
+
ATOM 1036 NZ LYS A 137 56.052 50.793 41.270 1.00 0.00 N
|
| 1038 |
+
ATOM 1037 N ASP A 138 58.710 57.068 38.066 1.00 0.00 N
|
| 1039 |
+
ATOM 1038 CA ASP A 138 59.105 57.919 39.185 1.00 0.00 C
|
| 1040 |
+
ATOM 1039 C ASP A 138 59.521 59.306 38.699 1.00 0.00 C
|
| 1041 |
+
ATOM 1040 CB ASP A 138 60.245 57.274 39.974 1.00 0.00 C
|
| 1042 |
+
ATOM 1041 O ASP A 138 59.584 60.253 39.487 1.00 0.00 O
|
| 1043 |
+
ATOM 1042 CG ASP A 138 59.843 55.969 40.637 1.00 0.00 C
|
| 1044 |
+
ATOM 1043 OD1 ASP A 138 58.875 55.959 41.429 1.00 0.00 O
|
| 1045 |
+
ATOM 1044 OD2 ASP A 138 60.502 54.941 40.368 1.00 0.00 O
|
| 1046 |
+
ATOM 1045 N THR A 139 59.855 59.467 37.452 1.00 0.00 N
|
| 1047 |
+
ATOM 1046 CA THR A 139 60.457 60.724 37.020 1.00 0.00 C
|
| 1048 |
+
ATOM 1047 C THR A 139 59.938 61.127 35.644 1.00 0.00 C
|
| 1049 |
+
ATOM 1048 CB THR A 139 61.993 60.624 36.984 1.00 0.00 C
|
| 1050 |
+
ATOM 1049 O THR A 139 59.515 60.276 34.859 1.00 0.00 O
|
| 1051 |
+
ATOM 1050 CG2 THR A 139 62.550 60.221 38.345 1.00 0.00 C
|
| 1052 |
+
ATOM 1051 OG1 THR A 139 62.379 59.643 36.013 1.00 0.00 O
|
| 1053 |
+
ATOM 1052 N THR A 140 59.897 62.336 35.380 1.00 0.00 N
|
| 1054 |
+
ATOM 1053 CA THR A 140 59.645 62.963 34.087 1.00 0.00 C
|
| 1055 |
+
ATOM 1054 C THR A 140 60.835 63.816 33.657 1.00 0.00 C
|
| 1056 |
+
ATOM 1055 CB THR A 140 58.375 63.833 34.127 1.00 0.00 C
|
| 1057 |
+
ATOM 1056 O THR A 140 61.338 64.626 34.437 1.00 0.00 O
|
| 1058 |
+
ATOM 1057 CG2 THR A 140 58.119 64.493 32.777 1.00 0.00 C
|
| 1059 |
+
ATOM 1058 OG1 THR A 140 57.250 63.010 34.465 1.00 0.00 O
|
| 1060 |
+
ATOM 1059 N THR A 141 61.285 63.579 32.510 1.00 0.00 N
|
| 1061 |
+
ATOM 1060 CA THR A 141 62.396 64.336 31.940 1.00 0.00 C
|
| 1062 |
+
ATOM 1061 C THR A 141 61.956 65.071 30.677 1.00 0.00 C
|
| 1063 |
+
ATOM 1062 CB THR A 141 63.588 63.418 31.615 1.00 0.00 C
|
| 1064 |
+
ATOM 1063 O THR A 141 61.497 64.449 29.717 1.00 0.00 O
|
| 1065 |
+
ATOM 1064 CG2 THR A 141 64.806 64.230 31.186 1.00 0.00 C
|
| 1066 |
+
ATOM 1065 OG1 THR A 141 63.925 62.651 32.777 1.00 0.00 O
|
| 1067 |
+
ATOM 1066 N ILE A 142 62.032 66.361 30.664 1.00 0.00 N
|
| 1068 |
+
ATOM 1067 CA ILE A 142 61.766 67.214 29.510 1.00 0.00 C
|
| 1069 |
+
ATOM 1068 C ILE A 142 63.084 67.615 28.850 1.00 0.00 C
|
| 1070 |
+
ATOM 1069 CB ILE A 142 60.963 68.472 29.909 1.00 0.00 C
|
| 1071 |
+
ATOM 1070 O ILE A 142 63.941 68.234 29.486 1.00 0.00 O
|
| 1072 |
+
ATOM 1071 CG1 ILE A 142 59.642 68.072 30.576 1.00 0.00 C
|
| 1073 |
+
ATOM 1072 CG2 ILE A 142 60.713 69.363 28.689 1.00 0.00 C
|
| 1074 |
+
ATOM 1073 CD1 ILE A 142 58.865 69.243 31.162 1.00 0.00 C
|
| 1075 |
+
ATOM 1074 N ILE A 143 63.215 67.252 27.621 1.00 0.00 N
|
| 1076 |
+
ATOM 1075 CA ILE A 143 64.475 67.477 26.922 1.00 0.00 C
|
| 1077 |
+
ATOM 1076 C ILE A 143 64.294 68.569 25.870 1.00 0.00 C
|
| 1078 |
+
ATOM 1077 CB ILE A 143 64.994 66.178 26.262 1.00 0.00 C
|
| 1079 |
+
ATOM 1078 O ILE A 143 63.396 68.486 25.028 1.00 0.00 O
|
| 1080 |
+
ATOM 1079 CG1 ILE A 143 65.161 65.075 27.313 1.00 0.00 C
|
| 1081 |
+
ATOM 1080 CG2 ILE A 143 66.312 66.437 25.525 1.00 0.00 C
|
| 1082 |
+
ATOM 1081 CD1 ILE A 143 65.305 63.678 26.727 1.00 0.00 C
|
| 1083 |
+
ATOM 1082 N ASP A 144 65.183 69.576 25.861 1.00 0.00 N
|
| 1084 |
+
ATOM 1083 CA ASP A 144 65.274 70.661 24.890 1.00 0.00 C
|
| 1085 |
+
ATOM 1084 C ASP A 144 63.934 71.378 24.739 1.00 0.00 C
|
| 1086 |
+
ATOM 1085 CB ASP A 144 65.740 70.127 23.533 1.00 0.00 C
|
| 1087 |
+
ATOM 1086 O ASP A 144 63.383 71.450 23.640 1.00 0.00 O
|
| 1088 |
+
ATOM 1087 CG ASP A 144 67.180 69.645 23.549 1.00 0.00 C
|
| 1089 |
+
ATOM 1088 OD1 ASP A 144 67.945 70.039 24.454 1.00 0.00 O
|
| 1090 |
+
ATOM 1089 OD2 ASP A 144 67.552 68.864 22.646 1.00 0.00 O
|
| 1091 |
+
ATOM 1090 N GLY A 145 63.537 72.040 25.776 1.00 0.00 N
|
| 1092 |
+
ATOM 1091 CA GLY A 145 62.413 72.961 25.723 1.00 0.00 C
|
| 1093 |
+
ATOM 1092 C GLY A 145 62.716 74.230 24.949 1.00 0.00 C
|
| 1094 |
+
ATOM 1093 O GLY A 145 63.820 74.395 24.427 1.00 0.00 O
|
| 1095 |
+
ATOM 1094 N VAL A 146 61.954 75.210 24.655 1.00 0.00 N
|
| 1096 |
+
ATOM 1095 CA VAL A 146 62.128 76.359 23.773 1.00 0.00 C
|
| 1097 |
+
ATOM 1096 C VAL A 146 63.033 77.391 24.442 1.00 0.00 C
|
| 1098 |
+
ATOM 1097 CB VAL A 146 60.771 77.000 23.402 1.00 0.00 C
|
| 1099 |
+
ATOM 1098 O VAL A 146 62.973 77.585 25.657 1.00 0.00 O
|
| 1100 |
+
ATOM 1099 CG1 VAL A 146 60.962 78.096 22.354 1.00 0.00 C
|
| 1101 |
+
ATOM 1100 CG2 VAL A 146 59.799 75.935 22.897 1.00 0.00 C
|
| 1102 |
+
ATOM 1101 OXT VAL A 146 63.496 77.615 23.345 1.00 0.00 O
|
| 1103 |
+
TER 1102 VAL A 146
|
| 1104 |
+
END
|
1dkd/1dkd_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kds/1kds_ligand.mol2
ADDED
|
@@ -0,0 +1,52 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kds_ligand
|
| 7 |
+
18 18 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 B 26.4920 5.2970 16.8690 B 1 NPB 0.7322
|
| 14 |
+
2 OB1 25.4220 4.2640 17.0270 O.3 1 NPB -0.4940
|
| 15 |
+
3 OB2 26.5900 6.3100 17.8640 O.3 1 NPB -0.4940
|
| 16 |
+
4 CP1 26.0080 6.0880 15.5980 C.ar 1 NPB -0.0447
|
| 17 |
+
5 CP2 25.3670 5.4210 14.5950 C.ar 1 NPB -0.0283
|
| 18 |
+
6 CP3 24.8870 6.0570 13.4910 C.ar 1 NPB 0.1985
|
| 19 |
+
7 NT 24.1380 5.2900 12.4280 N.2 1 NPB 0.3147
|
| 20 |
+
8 O1 23.5710 5.8570 11.5650 O.2 1 NPB 0.1782
|
| 21 |
+
9 O2 24.0030 4.1050 12.5110 O.2 1 NPB 0.1782
|
| 22 |
+
10 CP4 25.0640 7.4510 13.3740 C.ar 1 NPB -0.0189
|
| 23 |
+
11 CP5 25.7190 8.1410 14.3850 C.ar 1 NPB -0.0548
|
| 24 |
+
12 CP6 26.1880 7.4330 15.5000 C.ar 1 NPB -0.0660
|
| 25 |
+
13 H1 24.5722 4.6885 17.0344 H 1 NPB 0.1669
|
| 26 |
+
14 H2 26.7552 5.9078 18.7086 H 1 NPB 0.1669
|
| 27 |
+
15 H3 25.2355 4.3484 14.6800 H 1 NPB 0.0680
|
| 28 |
+
16 H4 24.6923 7.9787 12.5031 H 1 NPB 0.0692
|
| 29 |
+
17 H5 25.8657 9.2126 14.3131 H 1 NPB 0.0632
|
| 30 |
+
18 H6 26.7005 7.9637 16.2942 H 1 NPB 0.0648
|
| 31 |
+
@<TRIPOS>BOND
|
| 32 |
+
1 1 4 1
|
| 33 |
+
2 1 3 1
|
| 34 |
+
3 1 2 1
|
| 35 |
+
4 4 5 ar
|
| 36 |
+
5 5 6 ar
|
| 37 |
+
6 6 10 ar
|
| 38 |
+
7 10 11 ar
|
| 39 |
+
8 11 12 ar
|
| 40 |
+
9 12 4 ar
|
| 41 |
+
10 6 7 1
|
| 42 |
+
11 7 9 2
|
| 43 |
+
12 7 8 2
|
| 44 |
+
13 2 13 1
|
| 45 |
+
14 3 14 1
|
| 46 |
+
15 5 15 1
|
| 47 |
+
16 10 16 1
|
| 48 |
+
17 11 17 1
|
| 49 |
+
18 12 18 1
|
| 50 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 51 |
+
1 NPB 1
|
| 52 |
+
|
1kds/1kds_ligand.sdf
ADDED
|
@@ -0,0 +1,42 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1kds_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
18 18 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
26.4920 5.2970 16.8690 B 0 0 0 0 0
|
| 6 |
+
25.4220 4.2640 17.0270 O 0 0 0 0 0
|
| 7 |
+
26.5900 6.3100 17.8640 O 0 0 0 0 0
|
| 8 |
+
26.0080 6.0880 15.5980 C 0 0 0 0 0
|
| 9 |
+
25.3670 5.4210 14.5950 C 0 0 0 0 0
|
| 10 |
+
24.8870 6.0570 13.4910 C 0 0 0 0 0
|
| 11 |
+
24.1380 5.2900 12.4280 N 0 0 0 0 0
|
| 12 |
+
23.5710 5.8570 11.5650 O 0 0 0 0 0
|
| 13 |
+
24.0030 4.1050 12.5110 O 0 0 0 0 0
|
| 14 |
+
25.0640 7.4510 13.3740 C 0 0 0 0 0
|
| 15 |
+
25.7190 8.1410 14.3850 C 0 0 0 0 0
|
| 16 |
+
26.1880 7.4330 15.5000 C 0 0 0 0 0
|
| 17 |
+
25.4655 3.6452 16.2943 H 0 0 0 0 0
|
| 18 |
+
27.3116 6.9039 17.6445 H 0 0 0 0 0
|
| 19 |
+
25.2347 4.3424 14.6805 H 0 0 0 0 0
|
| 20 |
+
24.6902 7.9816 12.4983 H 0 0 0 0 0
|
| 21 |
+
25.8665 9.2185 14.3127 H 0 0 0 0 0
|
| 22 |
+
26.7034 7.9666 16.2986 H 0 0 0 0 0
|
| 23 |
+
1 4 1 0 0 0
|
| 24 |
+
1 3 1 0 0 0
|
| 25 |
+
1 2 1 0 0 0
|
| 26 |
+
4 5 4 0 0 0
|
| 27 |
+
5 6 4 0 0 0
|
| 28 |
+
6 10 4 0 0 0
|
| 29 |
+
10 11 4 0 0 0
|
| 30 |
+
11 12 4 0 0 0
|
| 31 |
+
12 4 4 0 0 0
|
| 32 |
+
6 7 1 0 0 0
|
| 33 |
+
7 9 2 0 0 0
|
| 34 |
+
7 8 2 0 0 0
|
| 35 |
+
2 13 1 0 0 0
|
| 36 |
+
3 14 1 0 0 0
|
| 37 |
+
5 15 1 0 0 0
|
| 38 |
+
10 16 1 0 0 0
|
| 39 |
+
11 17 1 0 0 0
|
| 40 |
+
12 18 1 0 0 0
|
| 41 |
+
M END
|
| 42 |
+
$$$$
|
1kds/1kds_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kds/1kds_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1l2z/1l2z_ligand.mol2
ADDED
|
@@ -0,0 +1,371 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
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|
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|
|
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|
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|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:49 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1l2z_ligand
|
| 7 |
+
175 180 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 12.4080 13.0110 -5.7830 N.4 1 SER 0.2396
|
| 14 |
+
2 CA 12.3420 11.8890 -6.7560 C.3 1 SER 0.0885
|
| 15 |
+
3 C 12.5010 10.5420 -6.0580 C.2 1 SER 0.2291
|
| 16 |
+
4 O 11.5750 9.7310 -6.0340 O.2 1 SER -0.3906
|
| 17 |
+
5 CB 13.4500 12.0780 -7.7940 C.3 1 SER 0.1041
|
| 18 |
+
6 OG 13.7340 13.4520 -7.9920 O.3 1 SER -0.3870
|
| 19 |
+
7 H1 12.3002 13.8861 -6.2715 H 1 SER 0.2016
|
| 20 |
+
8 H2 13.2996 12.9962 -5.3130 H 1 SER 0.2016
|
| 21 |
+
9 H3 11.6689 12.9116 -5.1048 H 1 SER 0.2016
|
| 22 |
+
10 H4 11.3652 11.9107 -7.2614 H 1 SER 0.1122
|
| 23 |
+
11 H5 13.1273 11.6366 -8.7485 H 1 SER 0.0640
|
| 24 |
+
12 H6 14.3606 11.5697 -7.4442 H 1 SER 0.0640
|
| 25 |
+
13 H7 14.4235 13.5416 -8.6394 H 1 SER 0.2099
|
| 26 |
+
14 N 13.6810 10.3100 -5.4900 N.am 1 HIS -0.2597
|
| 27 |
+
15 CA 13.9590 9.0620 -4.7900 C.3 1 HIS 0.1370
|
| 28 |
+
16 C 13.0350 8.8960 -3.5880 C.2 1 HIS 0.2054
|
| 29 |
+
17 O 12.2270 9.7760 -3.2890 O.2 1 HIS -0.3942
|
| 30 |
+
18 CB 15.4190 9.0210 -4.3370 C.3 1 HIS 0.0145
|
| 31 |
+
19 CG 15.7900 10.1380 -3.4120 C.2 1 HIS -0.0027
|
| 32 |
+
20 ND1 16.9180 10.9130 -3.5800 N.2 1 HIS -0.3252
|
| 33 |
+
21 CD2 15.1740 10.6110 -2.3020 C.2 1 HIS 0.0291
|
| 34 |
+
22 CE1 16.9800 11.8130 -2.6150 C.2 1 HIS 0.0907
|
| 35 |
+
23 NE2 15.9340 11.6510 -1.8270 N.pl3 1 HIS -0.2752
|
| 36 |
+
24 H8 14.3946 11.0084 -5.5444 H 1 HIS 0.1886
|
| 37 |
+
25 H9 13.7830 8.2269 -5.4839 H 1 HIS 0.0817
|
| 38 |
+
26 H10 16.0615 9.0791 -5.2279 H 1 HIS 0.0420
|
| 39 |
+
27 H11 15.5959 8.0669 -3.8189 H 1 HIS 0.0420
|
| 40 |
+
28 H12 14.2485 10.2361 -1.8675 H 1 HIS 0.0729
|
| 41 |
+
29 H13 17.7614 12.5613 -2.4909 H 1 HIS 0.1199
|
| 42 |
+
30 H14 15.7220 12.2138 -0.9908 H 1 HIS 0.2361
|
| 43 |
+
31 H15 13.8361 7.0890 -3.1909 H 1 ARG 0.1883
|
| 44 |
+
32 N 13.1600 7.7660 -2.9000 N.am 1 ARG -0.2636
|
| 45 |
+
33 CA 12.3340 7.4910 -1.7310 C.3 1 ARG 0.1313
|
| 46 |
+
34 C 12.9660 6.4110 -0.8530 C.2 1 ARG 0.2064
|
| 47 |
+
35 O 13.7470 5.5870 -1.3270 O.2 1 ARG -0.3942
|
| 48 |
+
36 CB 10.9210 7.0740 -2.1620 C.3 1 ARG -0.0092
|
| 49 |
+
37 CG 10.7560 5.5830 -2.4190 C.3 1 ARG -0.0156
|
| 50 |
+
38 CD 11.5570 5.1280 -3.6300 C.3 1 ARG 0.0627
|
| 51 |
+
39 NE 12.6690 4.2570 -3.2570 N.pl3 1 ARG -0.2723
|
| 52 |
+
40 CZ 13.3050 3.4590 -4.1120 C.cat 1 ARG 0.2882
|
| 53 |
+
41 NH1 12.9430 3.4180 -5.3880 N.pl3 1 ARG -0.2849
|
| 54 |
+
42 NH2 14.3080 2.7020 -3.6890 N.pl3 1 ARG -0.2849
|
| 55 |
+
43 H16 12.2572 8.4146 -1.1385 H 1 ARG 0.0800
|
| 56 |
+
44 H17 10.6709 7.6123 -3.0881 H 1 ARG 0.0313
|
| 57 |
+
45 H18 10.2188 7.3658 -1.3672 H 1 ARG 0.0313
|
| 58 |
+
46 H19 9.6917 5.3672 -2.5942 H 1 ARG 0.0301
|
| 59 |
+
47 H20 11.1018 5.0284 -1.5342 H 1 ARG 0.0301
|
| 60 |
+
48 H21 11.9575 6.0143 -4.1439 H 1 ARG 0.0689
|
| 61 |
+
49 H22 10.8897 4.5795 -4.3111 H 1 ARG 0.0689
|
| 62 |
+
50 H23 12.9792 4.2605 -2.2748 H 1 ARG 0.2642
|
| 63 |
+
51 H24 13.4391 2.7984 -6.0444 H 1 ARG 0.2615
|
| 64 |
+
52 H25 12.1659 4.0057 -5.7220 H 1 ARG 0.2615
|
| 65 |
+
53 H26 14.5928 2.7302 -2.6996 H 1 ARG 0.2615
|
| 66 |
+
54 H27 14.8024 2.0857 -4.3498 H 1 ARG 0.2615
|
| 67 |
+
55 H28 14.2332 5.3024 1.2689 H 1 PRO 0.0802
|
| 68 |
+
56 N 12.6260 6.4090 0.4440 N.am 1 PRO -0.2498
|
| 69 |
+
57 CA 13.1490 5.4330 1.4010 C.3 1 PRO 0.1340
|
| 70 |
+
58 C 12.4610 4.0760 1.2830 C.2 1 PRO 0.2066
|
| 71 |
+
59 O 11.4270 3.9470 0.6290 O.2 1 PRO -0.3942
|
| 72 |
+
60 CB 12.8330 6.0710 2.7500 C.3 1 PRO -0.0104
|
| 73 |
+
61 CG 11.6010 6.8730 2.5020 C.3 1 PRO -0.0281
|
| 74 |
+
62 CD 11.6980 7.3620 1.0790 C.3 1 PRO 0.0369
|
| 75 |
+
63 H29 13.6596 6.7187 3.0773 H 1 PRO 0.0313
|
| 76 |
+
64 H30 12.6481 5.2993 3.5117 H 1 PRO 0.0313
|
| 77 |
+
65 H31 11.5545 7.7253 3.1959 H 1 PRO 0.0287
|
| 78 |
+
66 H32 10.7058 6.2467 2.6299 H 1 PRO 0.0287
|
| 79 |
+
67 H33 10.7140 7.3375 0.5880 H 1 PRO 0.0524
|
| 80 |
+
68 H34 12.1007 8.3850 1.0425 H 1 PRO 0.0524
|
| 81 |
+
69 H35 12.3391 1.3534 0.8597 H 1 PRO 0.0802
|
| 82 |
+
70 N 13.0330 3.0460 1.9230 N.am 1 PRO -0.2498
|
| 83 |
+
71 CA 12.4780 1.6920 1.8970 C.3 1 PRO 0.1340
|
| 84 |
+
72 C 11.1450 1.6050 2.6390 C.2 1 PRO 0.2066
|
| 85 |
+
73 O 11.0200 2.0990 3.7590 O.2 1 PRO -0.3942
|
| 86 |
+
74 CB 13.5370 0.8390 2.6140 C.3 1 PRO -0.0104
|
| 87 |
+
75 CG 14.7510 1.7030 2.7210 C.3 1 PRO -0.0281
|
| 88 |
+
76 CD 14.2610 3.1210 2.7240 C.3 1 PRO 0.0369
|
| 89 |
+
77 H36 13.7608 -0.0653 2.0290 H 1 PRO 0.0313
|
| 90 |
+
78 H37 13.1830 0.5502 3.6146 H 1 PRO 0.0313
|
| 91 |
+
79 H38 15.4168 1.5322 1.8622 H 1 PRO 0.0287
|
| 92 |
+
80 H39 15.2922 1.4853 3.6536 H 1 PRO 0.0287
|
| 93 |
+
81 H40 14.0458 3.4630 3.7471 H 1 PRO 0.0524
|
| 94 |
+
82 H41 14.9960 3.7945 2.2592 H 1 PRO 0.0524
|
| 95 |
+
83 H42 8.3995 1.8054 2.9252 H 1 PRO 0.0802
|
| 96 |
+
84 N 10.1280 0.9690 2.0290 N.am 1 PRO -0.2498
|
| 97 |
+
85 CA 8.8110 0.8220 2.6540 C.3 1 PRO 0.1340
|
| 98 |
+
86 C 8.8680 -0.0590 3.8970 C.2 1 PRO 0.2066
|
| 99 |
+
87 O 9.7640 -0.8930 4.0340 O.2 1 PRO -0.3942
|
| 100 |
+
88 CB 7.9640 0.1580 1.5630 C.3 1 PRO -0.0104
|
| 101 |
+
89 CG 8.9480 -0.5160 0.6720 C.3 1 PRO -0.0281
|
| 102 |
+
90 CD 10.1820 0.3410 0.6990 C.3 1 PRO 0.0369
|
| 103 |
+
91 H43 7.3903 0.9128 1.0052 H 1 PRO 0.0313
|
| 104 |
+
92 H44 7.2732 -0.5766 2.0026 H 1 PRO 0.0313
|
| 105 |
+
93 H45 8.5524 -0.5850 -0.3521 H 1 PRO 0.0287
|
| 106 |
+
94 H46 9.1747 -1.5252 1.0463 H 1 PRO 0.0287
|
| 107 |
+
95 H47 11.0894 -0.2709 0.5885 H 1 PRO 0.0524
|
| 108 |
+
96 H48 10.1524 1.0998 -0.0968 H 1 PRO 0.0524
|
| 109 |
+
97 H49 8.7851 -0.5216 6.6450 H 1 PRO 0.0802
|
| 110 |
+
98 N 7.9130 0.1100 4.8250 N.am 1 PRO -0.2498
|
| 111 |
+
99 CA 7.8690 -0.6800 6.0570 C.3 1 PRO 0.1338
|
| 112 |
+
100 C 7.7050 -2.1670 5.7800 C.2 1 PRO 0.2039
|
| 113 |
+
101 O 7.6330 -2.5920 4.6270 O.2 1 PRO -0.3944
|
| 114 |
+
102 CB 6.6460 -0.1430 6.8050 C.3 1 PRO -0.0104
|
| 115 |
+
103 CG 5.8350 0.5710 5.7780 C.3 1 PRO -0.0281
|
| 116 |
+
104 CD 6.8060 1.0760 4.7470 C.3 1 PRO 0.0369
|
| 117 |
+
105 H50 6.9556 0.5503 7.6009 H 1 PRO 0.0313
|
| 118 |
+
106 H51 6.0692 -0.9706 7.2435 H 1 PRO 0.0313
|
| 119 |
+
107 H52 5.2953 1.4125 6.2368 H 1 PRO 0.0287
|
| 120 |
+
108 H53 5.1137 -0.1188 5.3156 H 1 PRO 0.0287
|
| 121 |
+
109 H54 6.3525 1.0760 3.7449 H 1 PRO 0.0524
|
| 122 |
+
110 H55 7.1504 2.0912 4.9936 H 1 PRO 0.0524
|
| 123 |
+
111 H56 7.7088 -2.5459 7.7599 H 1 GLY 0.1881
|
| 124 |
+
112 N 7.6450 -2.9490 6.8470 N.am 1 GLY -0.2664
|
| 125 |
+
113 CA 7.4880 -4.3810 6.7060 C.3 1 GLY 0.1201
|
| 126 |
+
114 C 8.7760 -5.0670 6.3010 C.2 1 GLY 0.2008
|
| 127 |
+
115 O 9.4710 -5.6330 7.1430 O.2 1 GLY -0.3947
|
| 128 |
+
116 H57 6.7261 -4.5787 5.9377 H 1 GLY 0.0763
|
| 129 |
+
117 H58 7.1545 -4.7961 7.6685 H 1 GLY 0.0763
|
| 130 |
+
118 H59 8.4752 -4.5312 4.3825 H 1 HIS 0.1884
|
| 131 |
+
119 N 9.0920 -5.0090 5.0080 N.am 1 HIS -0.2627
|
| 132 |
+
120 CA 10.3090 -5.6190 4.4690 C.3 1 HIS 0.1369
|
| 133 |
+
121 C 10.5690 -6.9960 5.0730 C.2 1 HIS 0.2054
|
| 134 |
+
122 O 9.6840 -7.5970 5.6810 O.2 1 HIS -0.3942
|
| 135 |
+
123 CB 11.5100 -4.6920 4.7030 C.3 1 HIS 0.0145
|
| 136 |
+
124 CG 12.0110 -4.6340 6.1160 C.2 1 HIS -0.0027
|
| 137 |
+
125 ND1 12.5270 -3.4850 6.6470 N.2 1 HIS -0.3252
|
| 138 |
+
126 CD2 12.0960 -5.5710 7.0970 C.2 1 HIS 0.0291
|
| 139 |
+
127 CE1 12.9110 -3.7020 7.8930 C.2 1 HIS 0.0907
|
| 140 |
+
128 NE2 12.6590 -4.9610 8.1900 N.pl3 1 HIS -0.2752
|
| 141 |
+
129 H60 10.1758 -5.7444 3.3843 H 1 HIS 0.0817
|
| 142 |
+
130 H61 11.2169 -3.6746 4.4046 H 1 HIS 0.0420
|
| 143 |
+
131 H62 12.3357 -5.0381 4.0639 H 1 HIS 0.0420
|
| 144 |
+
132 H63 11.7774 -6.6101 7.0286 H 1 HIS 0.0729
|
| 145 |
+
133 H64 13.3588 -2.9666 8.5598 H 1 HIS 0.1199
|
| 146 |
+
134 H65 12.8529 -5.4134 9.0948 H 1 HIS 0.2361
|
| 147 |
+
135 H66 12.4707 -6.9436 4.4061 H 1 ARG 0.1883
|
| 148 |
+
136 H67 12.1390 -8.7228 6.5478 H 1 ARG 0.0800
|
| 149 |
+
137 N 11.7960 -7.4820 4.9110 N.am 1 ARG -0.2636
|
| 150 |
+
138 CA 12.1820 -8.7780 5.4500 C.3 1 ARG 0.1311
|
| 151 |
+
139 C 13.6080 -9.1350 5.0390 C.2 1 ARG 0.2033
|
| 152 |
+
140 O 13.8660 -9.4720 3.8840 O.2 1 ARG -0.3944
|
| 153 |
+
141 CB 11.2160 -9.8680 4.9800 C.3 1 ARG -0.0092
|
| 154 |
+
142 CG 10.9130 -9.8140 3.4910 C.3 1 ARG -0.0156
|
| 155 |
+
143 CD 9.4940 -10.2710 3.1930 C.3 1 ARG 0.0627
|
| 156 |
+
144 NE 9.3800 -11.7290 3.1730 N.pl3 1 ARG -0.2723
|
| 157 |
+
145 CZ 8.3270 -12.3840 2.6930 C.cat 1 ARG 0.2882
|
| 158 |
+
146 NH1 7.2940 -11.7180 2.1910 N.pl3 1 ARG -0.2849
|
| 159 |
+
147 NH2 8.3050 -13.7100 2.7140 N.pl3 1 ARG -0.2849
|
| 160 |
+
148 H68 10.2707 -9.7559 5.5312 H 1 ARG 0.0313
|
| 161 |
+
149 H69 11.6599 -10.8481 5.2089 H 1 ARG 0.0313
|
| 162 |
+
150 H70 11.6184 -10.4692 2.9589 H 1 ARG 0.0301
|
| 163 |
+
151 H71 11.0364 -8.7793 3.1386 H 1 ARG 0.0301
|
| 164 |
+
152 H72 9.1934 -9.8780 2.2106 H 1 ARG 0.0689
|
| 165 |
+
153 H73 8.8227 -9.8731 3.9682 H 1 ARG 0.0689
|
| 166 |
+
154 H74 10.1618 -12.2813 3.5533 H 1 ARG 0.2642
|
| 167 |
+
155 H75 6.4813 -12.2311 1.8207 H 1 ARG 0.2615
|
| 168 |
+
156 H76 7.3053 -10.6882 2.1718 H 1 ARG 0.2615
|
| 169 |
+
157 H77 9.1034 -14.2322 3.1022 H 1 ARG 0.2615
|
| 170 |
+
158 H78 7.4895 -14.2175 2.3421 H 1 ARG 0.2615
|
| 171 |
+
159 H79 14.2539 -8.7748 6.9127 H 1 VAL 0.1875
|
| 172 |
+
160 H80 15.9832 -9.9285 4.7875 H 1 VAL 0.0729
|
| 173 |
+
161 N 14.5280 -9.0560 5.9930 N.am 1 VAL -0.2692
|
| 174 |
+
162 CA 15.9280 -9.3690 5.7330 C.3 1 VAL 0.0967
|
| 175 |
+
163 C 16.5140 -10.2340 6.8440 C.2 1 VAL 0.0603
|
| 176 |
+
164 O 16.6160 -11.4630 6.6440 O.co2 1 VAL -0.5666
|
| 177 |
+
165 CB 16.7730 -8.0900 5.5940 C.3 1 VAL -0.0118
|
| 178 |
+
166 CG1 16.4430 -7.3690 4.2970 C.3 1 VAL -0.0590
|
| 179 |
+
167 CG2 16.5570 -7.1760 6.7910 C.3 1 VAL -0.0590
|
| 180 |
+
168 OXT 16.8660 -9.6750 7.9040 O.co2 1 VAL -0.5666
|
| 181 |
+
169 H81 17.8342 -8.3782 5.5674 H 1 VAL 0.0336
|
| 182 |
+
170 H82 17.0563 -6.4594 4.2169 H 1 VAL 0.0234
|
| 183 |
+
171 H83 15.3778 -7.0946 4.2907 H 1 VAL 0.0234
|
| 184 |
+
172 H84 16.6561 -8.0311 3.4449 H 1 VAL 0.0234
|
| 185 |
+
173 H85 16.8018 -7.7190 7.7158 H 1 VAL 0.0234
|
| 186 |
+
174 H86 15.5055 -6.8546 6.8220 H 1 VAL 0.0234
|
| 187 |
+
175 H87 17.2076 -6.2936 6.7007 H 1 VAL 0.0234
|
| 188 |
+
@<TRIPOS>BOND
|
| 189 |
+
1 2 1 1
|
| 190 |
+
2 1 7 1
|
| 191 |
+
3 1 8 1
|
| 192 |
+
4 1 9 1
|
| 193 |
+
5 3 2 1
|
| 194 |
+
6 2 5 1
|
| 195 |
+
7 2 10 1
|
| 196 |
+
8 3 4 2
|
| 197 |
+
9 14 3 am
|
| 198 |
+
10 5 6 1
|
| 199 |
+
11 5 11 1
|
| 200 |
+
12 5 12 1
|
| 201 |
+
13 6 13 1
|
| 202 |
+
14 15 14 1
|
| 203 |
+
15 14 24 1
|
| 204 |
+
16 16 15 1
|
| 205 |
+
17 15 18 1
|
| 206 |
+
18 15 25 1
|
| 207 |
+
19 16 17 2
|
| 208 |
+
20 32 16 am
|
| 209 |
+
21 18 19 1
|
| 210 |
+
22 18 26 1
|
| 211 |
+
23 18 27 1
|
| 212 |
+
24 19 20 1
|
| 213 |
+
25 19 21 2
|
| 214 |
+
26 20 22 2
|
| 215 |
+
27 21 28 1
|
| 216 |
+
28 21 23 1
|
| 217 |
+
29 22 29 1
|
| 218 |
+
30 23 22 1
|
| 219 |
+
31 23 30 1
|
| 220 |
+
32 32 31 1
|
| 221 |
+
33 33 32 1
|
| 222 |
+
34 33 43 1
|
| 223 |
+
35 34 33 1
|
| 224 |
+
36 33 36 1
|
| 225 |
+
37 36 44 1
|
| 226 |
+
38 34 35 2
|
| 227 |
+
39 56 34 am
|
| 228 |
+
40 36 37 1
|
| 229 |
+
41 36 45 1
|
| 230 |
+
42 37 46 1
|
| 231 |
+
43 37 38 1
|
| 232 |
+
44 37 47 1
|
| 233 |
+
45 38 48 1
|
| 234 |
+
46 38 39 1
|
| 235 |
+
47 38 49 1
|
| 236 |
+
48 39 50 1
|
| 237 |
+
49 39 40 ar
|
| 238 |
+
50 41 51 1
|
| 239 |
+
51 40 41 ar
|
| 240 |
+
52 40 42 ar
|
| 241 |
+
53 41 52 1
|
| 242 |
+
54 42 53 1
|
| 243 |
+
55 42 54 1
|
| 244 |
+
56 57 55 1
|
| 245 |
+
57 57 56 1
|
| 246 |
+
58 56 62 1
|
| 247 |
+
59 58 57 1
|
| 248 |
+
60 57 60 1
|
| 249 |
+
61 60 63 1
|
| 250 |
+
62 58 59 2
|
| 251 |
+
63 70 58 am
|
| 252 |
+
64 60 61 1
|
| 253 |
+
65 60 64 1
|
| 254 |
+
66 61 65 1
|
| 255 |
+
67 61 62 1
|
| 256 |
+
68 61 66 1
|
| 257 |
+
69 62 67 1
|
| 258 |
+
70 62 68 1
|
| 259 |
+
71 71 69 1
|
| 260 |
+
72 71 70 1
|
| 261 |
+
73 70 76 1
|
| 262 |
+
74 72 71 1
|
| 263 |
+
75 71 74 1
|
| 264 |
+
76 74 77 1
|
| 265 |
+
77 72 73 2
|
| 266 |
+
78 84 72 am
|
| 267 |
+
79 74 75 1
|
| 268 |
+
80 74 78 1
|
| 269 |
+
81 75 79 1
|
| 270 |
+
82 75 76 1
|
| 271 |
+
83 75 80 1
|
| 272 |
+
84 76 81 1
|
| 273 |
+
85 76 82 1
|
| 274 |
+
86 85 83 1
|
| 275 |
+
87 85 84 1
|
| 276 |
+
88 84 90 1
|
| 277 |
+
89 86 85 1
|
| 278 |
+
90 85 88 1
|
| 279 |
+
91 88 91 1
|
| 280 |
+
92 86 87 2
|
| 281 |
+
93 98 86 am
|
| 282 |
+
94 88 89 1
|
| 283 |
+
95 88 92 1
|
| 284 |
+
96 89 93 1
|
| 285 |
+
97 89 90 1
|
| 286 |
+
98 89 94 1
|
| 287 |
+
99 90 95 1
|
| 288 |
+
100 90 96 1
|
| 289 |
+
101 99 97 1
|
| 290 |
+
102 99 98 1
|
| 291 |
+
103 98 104 1
|
| 292 |
+
104 100 99 1
|
| 293 |
+
105 99 102 1
|
| 294 |
+
106 102 105 1
|
| 295 |
+
107 100 101 2
|
| 296 |
+
108 112 100 am
|
| 297 |
+
109 102 103 1
|
| 298 |
+
110 102 106 1
|
| 299 |
+
111 103 107 1
|
| 300 |
+
112 103 104 1
|
| 301 |
+
113 103 108 1
|
| 302 |
+
114 104 109 1
|
| 303 |
+
115 104 110 1
|
| 304 |
+
116 112 111 1
|
| 305 |
+
117 113 112 1
|
| 306 |
+
118 113 116 1
|
| 307 |
+
119 114 113 1
|
| 308 |
+
120 113 117 1
|
| 309 |
+
121 119 118 1
|
| 310 |
+
122 114 115 2
|
| 311 |
+
123 119 114 am
|
| 312 |
+
124 120 119 1
|
| 313 |
+
125 120 129 1
|
| 314 |
+
126 121 120 1
|
| 315 |
+
127 120 123 1
|
| 316 |
+
128 123 130 1
|
| 317 |
+
129 121 122 2
|
| 318 |
+
130 137 121 am
|
| 319 |
+
131 123 124 1
|
| 320 |
+
132 123 131 1
|
| 321 |
+
133 126 132 1
|
| 322 |
+
134 124 125 1
|
| 323 |
+
135 124 126 2
|
| 324 |
+
136 125 127 2
|
| 325 |
+
137 127 133 1
|
| 326 |
+
138 126 128 1
|
| 327 |
+
139 128 134 1
|
| 328 |
+
140 128 127 1
|
| 329 |
+
141 137 135 1
|
| 330 |
+
142 138 136 1
|
| 331 |
+
143 138 137 1
|
| 332 |
+
144 141 148 1
|
| 333 |
+
145 139 138 1
|
| 334 |
+
146 138 141 1
|
| 335 |
+
147 141 149 1
|
| 336 |
+
148 139 140 2
|
| 337 |
+
149 161 139 am
|
| 338 |
+
150 141 142 1
|
| 339 |
+
151 142 150 1
|
| 340 |
+
152 142 151 1
|
| 341 |
+
153 142 143 1
|
| 342 |
+
154 143 152 1
|
| 343 |
+
155 143 153 1
|
| 344 |
+
156 143 144 1
|
| 345 |
+
157 144 154 1
|
| 346 |
+
158 146 155 1
|
| 347 |
+
159 144 145 ar
|
| 348 |
+
160 146 156 1
|
| 349 |
+
161 145 146 ar
|
| 350 |
+
162 145 147 ar
|
| 351 |
+
163 147 157 1
|
| 352 |
+
164 147 158 1
|
| 353 |
+
165 161 159 1
|
| 354 |
+
166 162 160 1
|
| 355 |
+
167 162 161 1
|
| 356 |
+
168 165 169 1
|
| 357 |
+
169 162 163 1
|
| 358 |
+
170 165 162 1
|
| 359 |
+
171 166 170 1
|
| 360 |
+
172 163 164 ar
|
| 361 |
+
173 163 168 ar
|
| 362 |
+
174 165 166 1
|
| 363 |
+
175 165 167 1
|
| 364 |
+
176 166 171 1
|
| 365 |
+
177 166 172 1
|
| 366 |
+
178 167 173 1
|
| 367 |
+
179 167 174 1
|
| 368 |
+
180 167 175 1
|
| 369 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 370 |
+
1 SER 1
|
| 371 |
+
|
1l2z/1l2z_ligand.sdf
ADDED
|
@@ -0,0 +1,355 @@
|
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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 |
+
1l2z_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
172177 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.4080 13.0110 -5.7830 N 0 3 0 0 0
|
| 6 |
+
12.3420 11.8890 -6.7560 C 0 0 0 0 0
|
| 7 |
+
12.5010 10.5420 -6.0580 C 0 0 0 0 0
|
| 8 |
+
11.5750 9.7310 -6.0340 O 0 0 0 0 0
|
| 9 |
+
13.4500 12.0780 -7.7940 C 0 0 0 0 0
|
| 10 |
+
13.7340 13.4520 -7.9920 O 0 0 0 0 0
|
| 11 |
+
13.6810 10.3100 -5.4900 N 0 0 0 0 0
|
| 12 |
+
13.9590 9.0620 -4.7900 C 0 0 0 0 0
|
| 13 |
+
13.0350 8.8960 -3.5880 C 0 0 0 0 0
|
| 14 |
+
12.2270 9.7760 -3.2890 O 0 0 0 0 0
|
| 15 |
+
15.4190 9.0210 -4.3370 C 0 0 0 0 0
|
| 16 |
+
15.7900 10.1380 -3.4120 C 0 0 0 0 0
|
| 17 |
+
16.9180 10.9130 -3.5800 N 0 0 0 0 0
|
| 18 |
+
15.1740 10.6110 -2.3020 C 0 0 0 0 0
|
| 19 |
+
16.9800 11.8130 -2.6150 C 0 0 0 0 0
|
| 20 |
+
15.9340 11.6510 -1.8270 N 0 0 0 0 0
|
| 21 |
+
13.1600 7.7660 -2.9000 N 0 0 0 0 0
|
| 22 |
+
12.3340 7.4910 -1.7310 C 0 0 0 0 0
|
| 23 |
+
12.9660 6.4110 -0.8530 C 0 0 0 0 0
|
| 24 |
+
13.7470 5.5870 -1.3270 O 0 0 0 0 0
|
| 25 |
+
10.9210 7.0740 -2.1620 C 0 0 0 0 0
|
| 26 |
+
10.7560 5.5830 -2.4190 C 0 0 0 0 0
|
| 27 |
+
11.5570 5.1280 -3.6300 C 0 0 0 0 0
|
| 28 |
+
12.6690 4.2570 -3.2570 N 0 0 0 0 0
|
| 29 |
+
13.3050 3.4590 -4.1120 C 0 0 0 0 0
|
| 30 |
+
12.9430 3.4180 -5.3880 N 0 0 0 0 0
|
| 31 |
+
14.3080 2.7020 -3.6890 N 0 0 0 0 0
|
| 32 |
+
12.6260 6.4090 0.4440 N 0 0 0 0 0
|
| 33 |
+
13.1490 5.4330 1.4010 C 0 0 0 0 0
|
| 34 |
+
12.4610 4.0760 1.2830 C 0 0 0 0 0
|
| 35 |
+
11.4270 3.9470 0.6290 O 0 0 0 0 0
|
| 36 |
+
12.8330 6.0710 2.7500 C 0 0 0 0 0
|
| 37 |
+
11.6010 6.8730 2.5020 C 0 0 0 0 0
|
| 38 |
+
11.6980 7.3620 1.0790 C 0 0 0 0 0
|
| 39 |
+
13.0330 3.0460 1.9230 N 0 0 0 0 0
|
| 40 |
+
12.4780 1.6920 1.8970 C 0 0 0 0 0
|
| 41 |
+
11.1450 1.6050 2.6390 C 0 0 0 0 0
|
| 42 |
+
11.0200 2.0990 3.7590 O 0 0 0 0 0
|
| 43 |
+
13.5370 0.8390 2.6140 C 0 0 0 0 0
|
| 44 |
+
14.7510 1.7030 2.7210 C 0 0 0 0 0
|
| 45 |
+
14.2610 3.1210 2.7240 C 0 0 0 0 0
|
| 46 |
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10.1280 0.9690 2.0290 N 0 0 0 0 0
|
| 47 |
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8.8110 0.8220 2.6540 C 0 0 0 0 0
|
| 48 |
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8.8680 -0.0590 3.8970 C 0 0 0 0 0
|
| 49 |
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|
| 50 |
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7.9640 0.1580 1.5630 C 0 0 0 0 0
|
| 51 |
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| 52 |
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10.1820 0.3410 0.6990 C 0 0 0 0 0
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 59 |
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| 87 |
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| 91 |
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| 92 |
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| 94 |
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| 95 |
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| 99 |
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| 100 |
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| 101 |
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| 102 |
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| 103 |
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| 104 |
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|
| 105 |
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17.7621 12.5620 -2.4908 H 0 0 0 0 0
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| 106 |
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|
| 107 |
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|
| 108 |
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10.7090 7.5856 -3.1008 H 0 0 0 0 0
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| 109 |
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|
| 110 |
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|
| 111 |
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11.1183 5.0419 -1.5449 H 0 0 0 0 0
|
| 112 |
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|
| 113 |
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10.8917 4.5679 -4.2870 H 0 0 0 0 0
|
| 114 |
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12.9761 4.2605 -2.2843 H 0 0 0 0 0
|
| 115 |
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13.4357 2.8061 -6.0385 H 0 0 0 0 0
|
| 116 |
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|
| 117 |
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14.5914 2.7315 -2.7096 H 0 0 0 0 0
|
| 118 |
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14.2077 5.2287 1.2413 H 0 0 0 0 0
|
| 119 |
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13.6555 6.6865 3.1143 H 0 0 0 0 0
|
| 120 |
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| 121 |
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11.5272 7.7067 3.2002 H 0 0 0 0 0
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| 122 |
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10.7039 6.2721 2.6511 H 0 0 0 0 0
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| 123 |
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10.7281 7.3912 0.5825 H 0 0 0 0 0
|
| 124 |
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12.0518 8.3911 1.0164 H 0 0 0 0 0
|
| 125 |
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|
| 126 |
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13.7492 -0.0765 2.0618 H 0 0 0 0 0
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| 127 |
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13.1899 0.5193 3.5966 H 0 0 0 0 0
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| 128 |
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| 129 |
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| 130 |
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| 131 |
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| 132 |
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| 134 |
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| 135 |
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| 136 |
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| 137 |
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| 138 |
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| 139 |
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| 140 |
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6.9350 0.5214 7.6193 H 0 0 0 0 0
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| 141 |
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| 142 |
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| 143 |
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5.0983 -0.0950 5.3287 H 0 0 0 0 0
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| 144 |
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6.3683 1.1340 3.7504 H 0 0 0 0 0
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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|
| 151 |
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11.1807 -3.6848 4.4475 H 0 0 0 0 0
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| 152 |
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| 153 |
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11.7771 -6.6110 7.0285 H 0 0 0 0 0
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| 154 |
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13.3592 -2.9659 8.5604 H 0 0 0 0 0
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| 155 |
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12.4842 -6.9328 4.3960 H 0 0 0 0 0
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| 156 |
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12.1385 -8.7139 6.5372 H 0 0 0 0 0
|
| 157 |
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10.2750 -9.7208 5.5100 H 0 0 0 0 0
|
| 158 |
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11.6862 -10.8303 5.1826 H 0 0 0 0 0
|
| 159 |
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11.6051 -10.4787 2.9739 H 0 0 0 0 0
|
| 160 |
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11.0211 -8.7830 3.1543 H 0 0 0 0 0
|
| 161 |
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9.2143 -9.8940 2.2093 H 0 0 0 0 0
|
| 162 |
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8.8413 -9.8891 3.9780 H 0 0 0 0 0
|
| 163 |
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10.1542 -12.2759 3.5496 H 0 0 0 0 0
|
| 164 |
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6.4892 -12.2261 1.8242 H 0 0 0 0 0
|
| 165 |
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7.3052 -10.6982 2.1721 H 0 0 0 0 0
|
| 166 |
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9.0957 -14.2272 3.0983 H 0 0 0 0 0
|
| 167 |
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14.2484 -8.7692 6.9311 H 0 0 0 0 0
|
| 168 |
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15.9591 -9.9199 4.7930 H 0 0 0 0 0
|
| 169 |
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16.2866 -11.6717 5.7668 H 0 0 0 0 0
|
| 170 |
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17.8253 -8.3729 5.5664 H 0 0 0 0 0
|
| 171 |
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16.6546 -8.0261 3.4535 H 0 0 0 0 0
|
| 172 |
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15.3873 -7.0978 4.2920 H 0 0 0 0 0
|
| 173 |
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17.0513 -6.4679 4.2188 H 0 0 0 0 0
|
| 174 |
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15.5040 -6.9007 6.8510 H 0 0 0 0 0
|
| 175 |
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16.8500 -7.6974 7.7022 H 0 0 0 0 0
|
| 176 |
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17.1627 -6.2774 6.6743 H 0 0 0 0 0
|
| 177 |
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2 1 1 0 0 0
|
| 178 |
+
3 2 1 0 0 0
|
| 179 |
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2 5 1 0 0 0
|
| 180 |
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3 4 2 0 0 0
|
| 181 |
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7 3 1 0 0 0
|
| 182 |
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5 6 1 0 0 0
|
| 183 |
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8 7 1 0 0 0
|
| 184 |
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9 8 1 0 0 0
|
| 185 |
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8 11 1 0 0 0
|
| 186 |
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9 10 2 0 0 0
|
| 187 |
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17 9 1 0 0 0
|
| 188 |
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11 12 1 0 0 0
|
| 189 |
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12 13 4 0 0 0
|
| 190 |
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12 14 4 0 0 0
|
| 191 |
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13 15 4 0 0 0
|
| 192 |
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14 16 4 0 0 0
|
| 193 |
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16 15 4 0 0 0
|
| 194 |
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18 17 1 0 0 0
|
| 195 |
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19 18 1 0 0 0
|
| 196 |
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18 21 1 0 0 0
|
| 197 |
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19 20 2 0 0 0
|
| 198 |
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28 19 1 0 0 0
|
| 199 |
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21 22 1 0 0 0
|
| 200 |
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22 23 1 0 0 0
|
| 201 |
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23 24 1 0 0 0
|
| 202 |
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24 25 1 0 0 0
|
| 203 |
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25 26 1 0 0 0
|
| 204 |
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25 27 2 0 0 0
|
| 205 |
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29 28 1 0 0 0
|
| 206 |
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28 34 1 0 0 0
|
| 207 |
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30 29 1 0 0 0
|
| 208 |
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29 32 1 0 0 0
|
| 209 |
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30 31 2 0 0 0
|
| 210 |
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35 30 1 0 0 0
|
| 211 |
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32 33 1 0 0 0
|
| 212 |
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33 34 1 0 0 0
|
| 213 |
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36 35 1 0 0 0
|
| 214 |
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35 41 1 0 0 0
|
| 215 |
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37 36 1 0 0 0
|
| 216 |
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36 39 1 0 0 0
|
| 217 |
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37 38 2 0 0 0
|
| 218 |
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42 37 1 0 0 0
|
| 219 |
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39 40 1 0 0 0
|
| 220 |
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40 41 1 0 0 0
|
| 221 |
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43 42 1 0 0 0
|
| 222 |
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42 48 1 0 0 0
|
| 223 |
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44 43 1 0 0 0
|
| 224 |
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43 46 1 0 0 0
|
| 225 |
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44 45 2 0 0 0
|
| 226 |
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49 44 1 0 0 0
|
| 227 |
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46 47 1 0 0 0
|
| 228 |
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47 48 1 0 0 0
|
| 229 |
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50 49 1 0 0 0
|
| 230 |
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49 55 1 0 0 0
|
| 231 |
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51 50 1 0 0 0
|
| 232 |
+
50 53 1 0 0 0
|
| 233 |
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51 52 2 0 0 0
|
| 234 |
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56 51 1 0 0 0
|
| 235 |
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53 54 1 0 0 0
|
| 236 |
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54 55 1 0 0 0
|
| 237 |
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57 56 1 0 0 0
|
| 238 |
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58 57 1 0 0 0
|
| 239 |
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58 59 2 0 0 0
|
| 240 |
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60 58 1 0 0 0
|
| 241 |
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61 60 1 0 0 0
|
| 242 |
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62 61 1 0 0 0
|
| 243 |
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61 64 1 0 0 0
|
| 244 |
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62 63 2 0 0 0
|
| 245 |
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70 62 1 0 0 0
|
| 246 |
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64 65 1 0 0 0
|
| 247 |
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65 66 4 0 0 0
|
| 248 |
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65 67 4 0 0 0
|
| 249 |
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66 68 4 0 0 0
|
| 250 |
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67 69 4 0 0 0
|
| 251 |
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69 68 4 0 0 0
|
| 252 |
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71 70 1 0 0 0
|
| 253 |
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72 71 1 0 0 0
|
| 254 |
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71 74 1 0 0 0
|
| 255 |
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72 73 2 0 0 0
|
| 256 |
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81 72 1 0 0 0
|
| 257 |
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74 75 1 0 0 0
|
| 258 |
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75 76 1 0 0 0
|
| 259 |
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76 77 1 0 0 0
|
| 260 |
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77 78 1 0 0 0
|
| 261 |
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78 79 1 0 0 0
|
| 262 |
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78 80 2 0 0 0
|
| 263 |
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82 81 1 0 0 0
|
| 264 |
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82 83 1 0 0 0
|
| 265 |
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85 82 1 0 0 0
|
| 266 |
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83 84 1 0 0 0
|
| 267 |
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83 88 2 0 0 0
|
| 268 |
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85 86 1 0 0 0
|
| 269 |
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85 87 1 0 0 0
|
| 270 |
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1 89 1 0 0 0
|
| 271 |
+
1 90 1 0 0 0
|
| 272 |
+
1 91 1 0 0 0
|
| 273 |
+
2 92 1 0 0 0
|
| 274 |
+
5 93 1 0 0 0
|
| 275 |
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5 94 1 0 0 0
|
| 276 |
+
6 95 1 0 0 0
|
| 277 |
+
7 96 1 0 0 0
|
| 278 |
+
8 97 1 0 0 0
|
| 279 |
+
11 98 1 0 0 0
|
| 280 |
+
11 99 1 0 0 0
|
| 281 |
+
14100 1 0 0 0
|
| 282 |
+
15101 1 0 0 0
|
| 283 |
+
17102 1 0 0 0
|
| 284 |
+
18103 1 0 0 0
|
| 285 |
+
21104 1 0 0 0
|
| 286 |
+
21105 1 0 0 0
|
| 287 |
+
22106 1 0 0 0
|
| 288 |
+
22107 1 0 0 0
|
| 289 |
+
23108 1 0 0 0
|
| 290 |
+
23109 1 0 0 0
|
| 291 |
+
24110 1 0 0 0
|
| 292 |
+
26111 1 0 0 0
|
| 293 |
+
26112 1 0 0 0
|
| 294 |
+
27113 1 0 0 0
|
| 295 |
+
29114 1 0 0 0
|
| 296 |
+
32115 1 0 0 0
|
| 297 |
+
32116 1 0 0 0
|
| 298 |
+
33117 1 0 0 0
|
| 299 |
+
33118 1 0 0 0
|
| 300 |
+
34119 1 0 0 0
|
| 301 |
+
34120 1 0 0 0
|
| 302 |
+
36121 1 0 0 0
|
| 303 |
+
39122 1 0 0 0
|
| 304 |
+
39123 1 0 0 0
|
| 305 |
+
40124 1 0 0 0
|
| 306 |
+
40125 1 0 0 0
|
| 307 |
+
41126 1 0 0 0
|
| 308 |
+
41127 1 0 0 0
|
| 309 |
+
43128 1 0 0 0
|
| 310 |
+
46129 1 0 0 0
|
| 311 |
+
46130 1 0 0 0
|
| 312 |
+
47131 1 0 0 0
|
| 313 |
+
47132 1 0 0 0
|
| 314 |
+
48133 1 0 0 0
|
| 315 |
+
48134 1 0 0 0
|
| 316 |
+
50135 1 0 0 0
|
| 317 |
+
53136 1 0 0 0
|
| 318 |
+
53137 1 0 0 0
|
| 319 |
+
54138 1 0 0 0
|
| 320 |
+
54139 1 0 0 0
|
| 321 |
+
55140 1 0 0 0
|
| 322 |
+
55141 1 0 0 0
|
| 323 |
+
56142 1 0 0 0
|
| 324 |
+
57143 1 0 0 0
|
| 325 |
+
57144 1 0 0 0
|
| 326 |
+
60145 1 0 0 0
|
| 327 |
+
61146 1 0 0 0
|
| 328 |
+
64147 1 0 0 0
|
| 329 |
+
64148 1 0 0 0
|
| 330 |
+
67149 1 0 0 0
|
| 331 |
+
68150 1 0 0 0
|
| 332 |
+
70151 1 0 0 0
|
| 333 |
+
71152 1 0 0 0
|
| 334 |
+
74153 1 0 0 0
|
| 335 |
+
74154 1 0 0 0
|
| 336 |
+
75155 1 0 0 0
|
| 337 |
+
75156 1 0 0 0
|
| 338 |
+
76157 1 0 0 0
|
| 339 |
+
76158 1 0 0 0
|
| 340 |
+
77159 1 0 0 0
|
| 341 |
+
79160 1 0 0 0
|
| 342 |
+
79161 1 0 0 0
|
| 343 |
+
80162 1 0 0 0
|
| 344 |
+
81163 1 0 0 0
|
| 345 |
+
82164 1 0 0 0
|
| 346 |
+
84165 1 0 0 0
|
| 347 |
+
85166 1 0 0 0
|
| 348 |
+
86167 1 0 0 0
|
| 349 |
+
86168 1 0 0 0
|
| 350 |
+
86169 1 0 0 0
|
| 351 |
+
87170 1 0 0 0
|
| 352 |
+
87171 1 0 0 0
|
| 353 |
+
87172 1 0 0 0
|
| 354 |
+
M END
|
| 355 |
+
$$$$
|
1l2z/1l2z_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,521 @@
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
|
| 2 |
+
ATOM 1 N ASP A 1 -6.137 14.317 -0.445 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASP A 1 -5.201 13.228 -0.706 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASP A 1 -5.592 11.969 0.065 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ASP A 1 -3.775 13.646 -0.341 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ASP A 1 -5.635 11.977 1.297 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG ASP A 1 -2.721 12.982 -1.208 1.00 0.00 C
|
| 8 |
+
ATOM 7 OD1 ASP A 1 -3.068 12.099 -2.021 1.00 0.00 O
|
| 9 |
+
ATOM 8 OD2 ASP A 1 -1.531 13.345 -1.076 1.00 0.00 O
|
| 10 |
+
ATOM 9 N VAL A 2 -5.979 10.850 -0.613 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA VAL A 2 -6.396 9.585 -0.019 1.00 0.00 C
|
| 12 |
+
ATOM 11 C VAL A 2 -5.200 8.907 0.646 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB VAL A 2 -7.023 8.643 -1.073 1.00 0.00 C
|
| 14 |
+
ATOM 13 O VAL A 2 -4.101 8.886 0.086 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG1 VAL A 2 -7.320 7.274 -0.464 1.00 0.00 C
|
| 16 |
+
ATOM 15 CG2 VAL A 2 -8.295 9.262 -1.650 1.00 0.00 C
|
| 17 |
+
ATOM 16 N MET A 3 -5.312 8.529 1.915 1.00 0.00 N
|
| 18 |
+
ATOM 17 CA MET A 3 -4.288 7.805 2.663 1.00 0.00 C
|
| 19 |
+
ATOM 18 C MET A 3 -4.574 6.307 2.664 1.00 0.00 C
|
| 20 |
+
ATOM 19 CB MET A 3 -4.204 8.323 4.100 1.00 0.00 C
|
| 21 |
+
ATOM 20 O MET A 3 -5.726 5.890 2.792 1.00 0.00 O
|
| 22 |
+
ATOM 21 CG MET A 3 -3.949 9.817 4.199 1.00 0.00 C
|
| 23 |
+
ATOM 22 SD MET A 3 -2.319 10.299 3.508 1.00 0.00 S
|
| 24 |
+
ATOM 23 CE MET A 3 -2.372 12.092 3.782 1.00 0.00 C
|
| 25 |
+
ATOM 24 N TRP A 4 -3.532 5.591 2.519 1.00 0.00 N
|
| 26 |
+
ATOM 25 CA TRP A 4 -3.627 4.141 2.395 1.00 0.00 C
|
| 27 |
+
ATOM 26 C TRP A 4 -2.814 3.448 3.483 1.00 0.00 C
|
| 28 |
+
ATOM 27 CB TRP A 4 -3.148 3.685 1.014 1.00 0.00 C
|
| 29 |
+
ATOM 28 O TRP A 4 -1.840 4.009 3.992 1.00 0.00 O
|
| 30 |
+
ATOM 29 CG TRP A 4 -3.908 4.295 -0.125 1.00 0.00 C
|
| 31 |
+
ATOM 30 CD1 TRP A 4 -3.655 5.490 -0.739 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD2 TRP A 4 -5.051 3.740 -0.784 1.00 0.00 C
|
| 33 |
+
ATOM 32 CE2 TRP A 4 -5.438 4.653 -1.790 1.00 0.00 C
|
| 34 |
+
ATOM 33 CE3 TRP A 4 -5.784 2.557 -0.623 1.00 0.00 C
|
| 35 |
+
ATOM 34 NE1 TRP A 4 -4.572 5.711 -1.741 1.00 0.00 N
|
| 36 |
+
ATOM 35 CH2 TRP A 4 -7.230 3.254 -2.451 1.00 0.00 C
|
| 37 |
+
ATOM 36 CZ2 TRP A 4 -6.528 4.420 -2.631 1.00 0.00 C
|
| 38 |
+
ATOM 37 CZ3 TRP A 4 -6.869 2.326 -1.460 1.00 0.00 C
|
| 39 |
+
ATOM 38 N GLU A 5 -3.140 2.292 3.864 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA GLU A 5 -2.274 1.321 4.526 1.00 0.00 C
|
| 41 |
+
ATOM 40 C GLU A 5 -2.285 -0.018 3.793 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB GLU A 5 -2.699 1.125 5.983 1.00 0.00 C
|
| 43 |
+
ATOM 42 O GLU A 5 -3.223 -0.318 3.051 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG GLU A 5 -4.099 0.551 6.144 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD GLU A 5 -4.508 0.363 7.596 1.00 0.00 C
|
| 46 |
+
ATOM 45 OE1 GLU A 5 -3.805 0.877 8.496 1.00 0.00 O
|
| 47 |
+
ATOM 46 OE2 GLU A 5 -5.540 -0.301 7.836 1.00 0.00 O
|
| 48 |
+
ATOM 47 N TYR A 6 -1.277 -0.768 4.025 1.00 0.00 N
|
| 49 |
+
ATOM 48 CA TYR A 6 -1.200 -2.038 3.313 1.00 0.00 C
|
| 50 |
+
ATOM 49 C TYR A 6 -0.562 -3.113 4.185 1.00 0.00 C
|
| 51 |
+
ATOM 50 CB TYR A 6 -0.405 -1.880 2.013 1.00 0.00 C
|
| 52 |
+
ATOM 51 O TYR A 6 0.070 -2.805 5.198 1.00 0.00 O
|
| 53 |
+
ATOM 52 CG TYR A 6 1.063 -1.607 2.229 1.00 0.00 C
|
| 54 |
+
ATOM 53 CD1 TYR A 6 1.561 -0.306 2.192 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD2 TYR A 6 1.955 -2.646 2.470 1.00 0.00 C
|
| 56 |
+
ATOM 55 CE1 TYR A 6 2.914 -0.048 2.389 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE2 TYR A 6 3.309 -2.401 2.668 1.00 0.00 C
|
| 58 |
+
ATOM 57 OH TYR A 6 5.120 -0.851 2.821 1.00 0.00 O
|
| 59 |
+
ATOM 58 CZ TYR A 6 3.779 -1.101 2.626 1.00 0.00 C
|
| 60 |
+
ATOM 59 N LYS A 7 -0.736 -4.294 3.874 1.00 0.00 N
|
| 61 |
+
ATOM 60 CA LYS A 7 -0.083 -5.476 4.427 1.00 0.00 C
|
| 62 |
+
ATOM 61 C LYS A 7 0.330 -6.445 3.324 1.00 0.00 C
|
| 63 |
+
ATOM 62 CB LYS A 7 -1.005 -6.181 5.425 1.00 0.00 C
|
| 64 |
+
ATOM 63 O LYS A 7 -0.242 -6.429 2.231 1.00 0.00 O
|
| 65 |
+
ATOM 64 CG LYS A 7 -2.257 -6.776 4.797 1.00 0.00 C
|
| 66 |
+
ATOM 65 CD LYS A 7 -3.159 -7.414 5.845 1.00 0.00 C
|
| 67 |
+
ATOM 66 CE LYS A 7 -4.383 -8.061 5.211 1.00 0.00 C
|
| 68 |
+
ATOM 67 NZ LYS A 7 -5.225 -8.764 6.225 1.00 0.00 N
|
| 69 |
+
ATOM 68 N TRP A 8 1.348 -7.221 3.648 1.00 0.00 N
|
| 70 |
+
ATOM 69 CA TRP A 8 1.912 -8.123 2.650 1.00 0.00 C
|
| 71 |
+
ATOM 70 C TRP A 8 1.029 -9.354 2.468 1.00 0.00 C
|
| 72 |
+
ATOM 71 CB TRP A 8 3.327 -8.549 3.048 1.00 0.00 C
|
| 73 |
+
ATOM 72 O TRP A 8 0.931 -9.897 1.365 1.00 0.00 O
|
| 74 |
+
ATOM 73 CG TRP A 8 4.329 -7.435 3.019 1.00 0.00 C
|
| 75 |
+
ATOM 74 CD1 TRP A 8 4.811 -6.732 4.087 1.00 0.00 C
|
| 76 |
+
ATOM 75 CD2 TRP A 8 4.969 -6.891 1.859 1.00 0.00 C
|
| 77 |
+
ATOM 76 CE2 TRP A 8 5.828 -5.861 2.300 1.00 0.00 C
|
| 78 |
+
ATOM 77 CE3 TRP A 8 4.899 -7.176 0.489 1.00 0.00 C
|
| 79 |
+
ATOM 78 NE1 TRP A 8 5.714 -5.784 3.663 1.00 0.00 N
|
| 80 |
+
ATOM 79 CH2 TRP A 8 6.525 -5.413 0.083 1.00 0.00 C
|
| 81 |
+
ATOM 80 CZ2 TRP A 8 6.613 -5.114 1.418 1.00 0.00 C
|
| 82 |
+
ATOM 81 CZ3 TRP A 8 5.681 -6.432 -0.387 1.00 0.00 C
|
| 83 |
+
ATOM 82 N GLU A 9 0.396 -9.822 3.502 1.00 0.00 N
|
| 84 |
+
ATOM 83 CA GLU A 9 -0.477 -10.992 3.520 1.00 0.00 C
|
| 85 |
+
ATOM 84 C GLU A 9 -1.878 -10.628 4.004 1.00 0.00 C
|
| 86 |
+
ATOM 85 CB GLU A 9 0.116 -12.092 4.405 1.00 0.00 C
|
| 87 |
+
ATOM 86 O GLU A 9 -2.032 -9.836 4.936 1.00 0.00 O
|
| 88 |
+
ATOM 87 CG GLU A 9 1.491 -12.566 3.958 1.00 0.00 C
|
| 89 |
+
ATOM 88 CD GLU A 9 2.069 -13.655 4.849 1.00 0.00 C
|
| 90 |
+
ATOM 89 OE1 GLU A 9 1.422 -14.021 5.856 1.00 0.00 O
|
| 91 |
+
ATOM 90 OE2 GLU A 9 3.178 -14.143 4.537 1.00 0.00 O
|
| 92 |
+
ATOM 91 N ASN A 10 -2.817 -11.324 3.311 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA ASN A 10 -4.201 -11.057 3.689 1.00 0.00 C
|
| 94 |
+
ATOM 93 C ASN A 10 -4.641 -11.933 4.859 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB ASN A 10 -5.133 -11.260 2.495 1.00 0.00 C
|
| 96 |
+
ATOM 95 O ASN A 10 -5.613 -12.683 4.748 1.00 0.00 O
|
| 97 |
+
ATOM 96 CG ASN A 10 -6.479 -10.589 2.683 1.00 0.00 C
|
| 98 |
+
ATOM 97 ND2 ASN A 10 -7.512 -11.142 2.056 1.00 0.00 N
|
| 99 |
+
ATOM 98 OD1 ASN A 10 -6.590 -9.580 3.385 1.00 0.00 O
|
| 100 |
+
ATOM 99 N THR A 11 -3.912 -11.738 6.003 1.00 0.00 N
|
| 101 |
+
ATOM 100 CA THR A 11 -4.274 -12.430 7.235 1.00 0.00 C
|
| 102 |
+
ATOM 101 C THR A 11 -4.464 -11.435 8.377 1.00 0.00 C
|
| 103 |
+
ATOM 102 CB THR A 11 -3.204 -13.467 7.628 1.00 0.00 C
|
| 104 |
+
ATOM 103 O THR A 11 -4.027 -10.287 8.286 1.00 0.00 O
|
| 105 |
+
ATOM 104 CG2 THR A 11 -2.897 -14.406 6.466 1.00 0.00 C
|
| 106 |
+
ATOM 105 OG1 THR A 11 -2.002 -12.785 8.007 1.00 0.00 O
|
| 107 |
+
ATOM 106 N GLY A 12 -5.289 -11.885 9.431 1.00 0.00 N
|
| 108 |
+
ATOM 107 CA GLY A 12 -5.582 -11.015 10.559 1.00 0.00 C
|
| 109 |
+
ATOM 108 C GLY A 12 -4.351 -10.654 11.369 1.00 0.00 C
|
| 110 |
+
ATOM 109 O GLY A 12 -4.313 -9.604 12.014 1.00 0.00 O
|
| 111 |
+
ATOM 110 N ASP A 13 -3.294 -11.400 11.288 1.00 0.00 N
|
| 112 |
+
ATOM 111 CA ASP A 13 -2.105 -11.190 12.107 1.00 0.00 C
|
| 113 |
+
ATOM 112 C ASP A 13 -0.997 -10.512 11.303 1.00 0.00 C
|
| 114 |
+
ATOM 113 CB ASP A 13 -1.603 -12.518 12.676 1.00 0.00 C
|
| 115 |
+
ATOM 114 O ASP A 13 0.119 -10.337 11.798 1.00 0.00 O
|
| 116 |
+
ATOM 115 CG ASP A 13 -1.300 -13.547 11.602 1.00 0.00 C
|
| 117 |
+
ATOM 116 OD1 ASP A 13 -1.836 -13.432 10.478 1.00 0.00 O
|
| 118 |
+
ATOM 117 OD2 ASP A 13 -0.521 -14.485 11.881 1.00 0.00 O
|
| 119 |
+
ATOM 118 N ALA A 14 -1.254 -10.225 10.088 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA ALA A 14 -0.230 -9.569 9.281 1.00 0.00 C
|
| 121 |
+
ATOM 120 C ALA A 14 -0.003 -8.132 9.745 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB ALA A 14 -0.619 -9.593 7.805 1.00 0.00 C
|
| 123 |
+
ATOM 122 O ALA A 14 -0.945 -7.451 10.156 1.00 0.00 O
|
| 124 |
+
ATOM 123 N GLU A 15 1.245 -7.671 9.683 1.00 0.00 N
|
| 125 |
+
ATOM 124 CA GLU A 15 1.620 -6.314 10.069 1.00 0.00 C
|
| 126 |
+
ATOM 125 C GLU A 15 1.077 -5.289 9.080 1.00 0.00 C
|
| 127 |
+
ATOM 126 CB GLU A 15 3.144 -6.188 10.174 1.00 0.00 C
|
| 128 |
+
ATOM 127 O GLU A 15 1.173 -5.477 7.865 1.00 0.00 O
|
| 129 |
+
ATOM 128 CG GLU A 15 3.615 -4.827 10.667 1.00 0.00 C
|
| 130 |
+
ATOM 129 CD GLU A 15 5.124 -4.734 10.818 1.00 0.00 C
|
| 131 |
+
ATOM 130 OE1 GLU A 15 5.814 -5.767 10.667 1.00 0.00 O
|
| 132 |
+
ATOM 131 OE2 GLU A 15 5.621 -3.618 11.092 1.00 0.00 O
|
| 133 |
+
ATOM 132 N LEU A 16 0.503 -4.246 9.571 1.00 0.00 N
|
| 134 |
+
ATOM 133 CA LEU A 16 -0.025 -3.160 8.754 1.00 0.00 C
|
| 135 |
+
ATOM 134 C LEU A 16 0.994 -2.033 8.623 1.00 0.00 C
|
| 136 |
+
ATOM 135 CB LEU A 16 -1.325 -2.620 9.356 1.00 0.00 C
|
| 137 |
+
ATOM 136 O LEU A 16 1.622 -1.640 9.608 1.00 0.00 O
|
| 138 |
+
ATOM 137 CG LEU A 16 -2.570 -3.489 9.171 1.00 0.00 C
|
| 139 |
+
ATOM 138 CD1 LEU A 16 -3.696 -3.002 10.077 1.00 0.00 C
|
| 140 |
+
ATOM 139 CD2 LEU A 16 -3.013 -3.489 7.712 1.00 0.00 C
|
| 141 |
+
ATOM 140 N TYR A 17 1.306 -1.600 7.459 1.00 0.00 N
|
| 142 |
+
ATOM 141 CA TYR A 17 2.175 -0.464 7.171 1.00 0.00 C
|
| 143 |
+
ATOM 142 C TYR A 17 1.370 0.725 6.665 1.00 0.00 C
|
| 144 |
+
ATOM 143 CB TYR A 17 3.240 -0.851 6.140 1.00 0.00 C
|
| 145 |
+
ATOM 144 O TYR A 17 0.513 0.577 5.790 1.00 0.00 O
|
| 146 |
+
ATOM 145 CG TYR A 17 4.174 -1.939 6.611 1.00 0.00 C
|
| 147 |
+
ATOM 146 CD1 TYR A 17 5.368 -1.628 7.259 1.00 0.00 C
|
| 148 |
+
ATOM 147 CD2 TYR A 17 3.865 -3.280 6.408 1.00 0.00 C
|
| 149 |
+
ATOM 148 CE1 TYR A 17 6.233 -2.628 7.692 1.00 0.00 C
|
| 150 |
+
ATOM 149 CE2 TYR A 17 4.723 -4.288 6.838 1.00 0.00 C
|
| 151 |
+
ATOM 150 OH TYR A 17 6.754 -4.947 7.905 1.00 0.00 O
|
| 152 |
+
ATOM 151 CZ TYR A 17 5.902 -3.952 7.478 1.00 0.00 C
|
| 153 |
+
ATOM 152 N GLY A 18 1.509 1.919 7.123 1.00 0.00 N
|
| 154 |
+
ATOM 153 CA GLY A 18 0.811 3.109 6.663 1.00 0.00 C
|
| 155 |
+
ATOM 154 C GLY A 18 0.841 4.245 7.668 1.00 0.00 C
|
| 156 |
+
ATOM 155 O GLY A 18 1.481 4.136 8.715 1.00 0.00 O
|
| 157 |
+
ATOM 156 N PRO A 19 0.361 5.373 7.596 1.00 0.00 N
|
| 158 |
+
ATOM 157 CA PRO A 19 -0.352 5.786 6.384 1.00 0.00 C
|
| 159 |
+
ATOM 158 C PRO A 19 0.589 6.255 5.277 1.00 0.00 C
|
| 160 |
+
ATOM 159 CB PRO A 19 -1.236 6.937 6.873 1.00 0.00 C
|
| 161 |
+
ATOM 160 O PRO A 19 1.659 6.801 5.561 1.00 0.00 O
|
| 162 |
+
ATOM 161 CG PRO A 19 -0.465 7.566 7.988 1.00 0.00 C
|
| 163 |
+
ATOM 162 CD PRO A 19 0.292 6.490 8.712 1.00 0.00 C
|
| 164 |
+
ATOM 163 N PHE A 20 0.228 6.085 4.080 1.00 0.00 N
|
| 165 |
+
ATOM 164 CA PHE A 20 0.966 6.567 2.918 1.00 0.00 C
|
| 166 |
+
ATOM 165 C PHE A 20 0.027 7.236 1.921 1.00 0.00 C
|
| 167 |
+
ATOM 166 CB PHE A 20 1.717 5.417 2.241 1.00 0.00 C
|
| 168 |
+
ATOM 167 O PHE A 20 -1.139 6.852 1.804 1.00 0.00 O
|
| 169 |
+
ATOM 168 CG PHE A 20 2.676 4.699 3.151 1.00 0.00 C
|
| 170 |
+
ATOM 169 CD1 PHE A 20 3.868 5.299 3.540 1.00 0.00 C
|
| 171 |
+
ATOM 170 CD2 PHE A 20 2.386 3.424 3.619 1.00 0.00 C
|
| 172 |
+
ATOM 171 CE1 PHE A 20 4.758 4.637 4.382 1.00 0.00 C
|
| 173 |
+
ATOM 172 CE2 PHE A 20 3.271 2.756 4.462 1.00 0.00 C
|
| 174 |
+
ATOM 173 CZ PHE A 20 4.457 3.364 4.841 1.00 0.00 C
|
| 175 |
+
ATOM 174 N THR A 21 0.459 8.214 1.168 1.00 0.00 N
|
| 176 |
+
ATOM 175 CA THR A 21 -0.353 8.881 0.155 1.00 0.00 C
|
| 177 |
+
ATOM 176 C THR A 21 -0.485 8.011 -1.091 1.00 0.00 C
|
| 178 |
+
ATOM 177 CB THR A 21 0.246 10.246 -0.229 1.00 0.00 C
|
| 179 |
+
ATOM 178 O THR A 21 0.316 7.099 -1.306 1.00 0.00 O
|
| 180 |
+
ATOM 179 CG2 THR A 21 0.473 11.115 1.003 1.00 0.00 C
|
| 181 |
+
ATOM 180 OG1 THR A 21 1.499 10.042 -0.894 1.00 0.00 O
|
| 182 |
+
ATOM 181 N SER A 22 -1.523 8.372 -1.864 1.00 0.00 N
|
| 183 |
+
ATOM 182 CA SER A 22 -1.656 7.680 -3.142 1.00 0.00 C
|
| 184 |
+
ATOM 183 C SER A 22 -0.411 7.864 -4.003 1.00 0.00 C
|
| 185 |
+
ATOM 184 CB SER A 22 -2.887 8.182 -3.898 1.00 0.00 C
|
| 186 |
+
ATOM 185 O SER A 22 0.022 6.933 -4.685 1.00 0.00 O
|
| 187 |
+
ATOM 186 OG SER A 22 -4.055 8.040 -3.108 1.00 0.00 O
|
| 188 |
+
ATOM 187 N ALA A 23 0.231 9.023 -3.928 1.00 0.00 N
|
| 189 |
+
ATOM 188 CA ALA A 23 1.440 9.291 -4.704 1.00 0.00 C
|
| 190 |
+
ATOM 189 C ALA A 23 2.578 8.367 -4.281 1.00 0.00 C
|
| 191 |
+
ATOM 190 CB ALA A 23 1.859 10.750 -4.550 1.00 0.00 C
|
| 192 |
+
ATOM 191 O ALA A 23 3.303 7.837 -5.128 1.00 0.00 O
|
| 193 |
+
ATOM 192 N GLN A 24 2.744 8.191 -2.974 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA GLN A 24 3.776 7.285 -2.480 1.00 0.00 C
|
| 195 |
+
ATOM 194 C GLN A 24 3.521 5.855 -2.946 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB GLN A 24 3.847 7.335 -0.952 1.00 0.00 C
|
| 197 |
+
ATOM 196 O GLN A 24 4.437 5.178 -3.418 1.00 0.00 O
|
| 198 |
+
ATOM 197 CG GLN A 24 4.401 8.644 -0.405 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD GLN A 24 4.299 8.738 1.106 1.00 0.00 C
|
| 200 |
+
ATOM 199 NE2 GLN A 24 5.437 8.910 1.768 1.00 0.00 N
|
| 201 |
+
ATOM 200 OE1 GLN A 24 3.204 8.658 1.673 1.00 0.00 O
|
| 202 |
+
ATOM 201 N MET A 25 2.319 5.408 -2.848 1.00 0.00 N
|
| 203 |
+
ATOM 202 CA MET A 25 1.958 4.056 -3.267 1.00 0.00 C
|
| 204 |
+
ATOM 203 C MET A 25 2.240 3.854 -4.752 1.00 0.00 C
|
| 205 |
+
ATOM 204 CB MET A 25 0.484 3.776 -2.972 1.00 0.00 C
|
| 206 |
+
ATOM 205 O MET A 25 2.808 2.835 -5.147 1.00 0.00 O
|
| 207 |
+
ATOM 206 CG MET A 25 0.126 3.863 -1.497 1.00 0.00 C
|
| 208 |
+
ATOM 207 SD MET A 25 0.978 2.585 -0.491 1.00 0.00 S
|
| 209 |
+
ATOM 208 CE MET A 25 0.084 1.103 -1.034 1.00 0.00 C
|
| 210 |
+
ATOM 209 N GLN A 26 1.889 4.854 -5.582 1.00 0.00 N
|
| 211 |
+
ATOM 210 CA GLN A 26 2.101 4.782 -7.023 1.00 0.00 C
|
| 212 |
+
ATOM 211 C GLN A 26 3.586 4.681 -7.356 1.00 0.00 C
|
| 213 |
+
ATOM 212 CB GLN A 26 1.489 6.000 -7.717 1.00 0.00 C
|
| 214 |
+
ATOM 213 O GLN A 26 3.979 3.913 -8.238 1.00 0.00 O
|
| 215 |
+
ATOM 214 CG GLN A 26 1.669 6.002 -9.229 1.00 0.00 C
|
| 216 |
+
ATOM 215 CD GLN A 26 1.059 4.783 -9.894 1.00 0.00 C
|
| 217 |
+
ATOM 216 NE2 GLN A 26 1.716 4.284 -10.936 1.00 0.00 N
|
| 218 |
+
ATOM 217 OE1 GLN A 26 0.006 4.291 -9.474 1.00 0.00 O
|
| 219 |
+
ATOM 218 N THR A 27 4.363 5.478 -6.646 1.00 0.00 N
|
| 220 |
+
ATOM 219 CA THR A 27 5.804 5.423 -6.863 1.00 0.00 C
|
| 221 |
+
ATOM 220 C THR A 27 6.340 4.022 -6.584 1.00 0.00 C
|
| 222 |
+
ATOM 221 CB THR A 27 6.542 6.444 -5.976 1.00 0.00 C
|
| 223 |
+
ATOM 222 O THR A 27 7.142 3.493 -7.357 1.00 0.00 O
|
| 224 |
+
ATOM 223 CG2 THR A 27 8.054 6.291 -6.102 1.00 0.00 C
|
| 225 |
+
ATOM 224 OG1 THR A 27 6.172 7.769 -6.375 1.00 0.00 O
|
| 226 |
+
ATOM 225 N TRP A 28 5.926 3.384 -5.554 1.00 0.00 N
|
| 227 |
+
ATOM 226 CA TRP A 28 6.423 2.061 -5.194 1.00 0.00 C
|
| 228 |
+
ATOM 227 C TRP A 28 5.965 1.014 -6.203 1.00 0.00 C
|
| 229 |
+
ATOM 228 CB TRP A 28 5.955 1.673 -3.789 1.00 0.00 C
|
| 230 |
+
ATOM 229 O TRP A 28 6.719 0.099 -6.543 1.00 0.00 O
|
| 231 |
+
ATOM 230 CG TRP A 28 6.542 2.517 -2.697 1.00 0.00 C
|
| 232 |
+
ATOM 231 CD1 TRP A 28 7.712 3.223 -2.739 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD2 TRP A 28 5.987 2.739 -1.397 1.00 0.00 C
|
| 234 |
+
ATOM 233 CE2 TRP A 28 6.874 3.590 -0.703 1.00 0.00 C
|
| 235 |
+
ATOM 234 CE3 TRP A 28 4.823 2.299 -0.751 1.00 0.00 C
|
| 236 |
+
ATOM 235 NE1 TRP A 28 7.918 3.870 -1.544 1.00 0.00 N
|
| 237 |
+
ATOM 236 CH2 TRP A 28 5.489 3.569 1.215 1.00 0.00 C
|
| 238 |
+
ATOM 237 CZ2 TRP A 28 6.634 4.013 0.606 1.00 0.00 C
|
| 239 |
+
ATOM 238 CZ3 TRP A 28 4.586 2.721 0.553 1.00 0.00 C
|
| 240 |
+
ATOM 239 N VAL A 29 4.718 1.160 -6.657 1.00 0.00 N
|
| 241 |
+
ATOM 240 CA VAL A 29 4.246 0.267 -7.710 1.00 0.00 C
|
| 242 |
+
ATOM 241 C VAL A 29 5.122 0.422 -8.951 1.00 0.00 C
|
| 243 |
+
ATOM 242 CB VAL A 29 2.768 0.537 -8.064 1.00 0.00 C
|
| 244 |
+
ATOM 243 O VAL A 29 5.587 -0.570 -9.519 1.00 0.00 O
|
| 245 |
+
ATOM 244 CG1 VAL A 29 2.364 -0.228 -9.323 1.00 0.00 C
|
| 246 |
+
ATOM 245 CG2 VAL A 29 1.861 0.162 -6.892 1.00 0.00 C
|
| 247 |
+
ATOM 246 N SER A 30 5.450 1.668 -9.296 1.00 0.00 N
|
| 248 |
+
ATOM 247 CA SER A 30 6.193 1.955 -10.517 1.00 0.00 C
|
| 249 |
+
ATOM 248 C SER A 30 7.650 1.522 -10.394 1.00 0.00 C
|
| 250 |
+
ATOM 249 CB SER A 30 6.122 3.446 -10.851 1.00 0.00 C
|
| 251 |
+
ATOM 250 O SER A 30 8.276 1.137 -11.385 1.00 0.00 O
|
| 252 |
+
ATOM 251 OG SER A 30 6.819 4.212 -9.884 1.00 0.00 O
|
| 253 |
+
ATOM 252 N GLU A 31 8.146 1.577 -9.206 1.00 0.00 N
|
| 254 |
+
ATOM 253 CA GLU A 31 9.544 1.223 -8.984 1.00 0.00 C
|
| 255 |
+
ATOM 254 C GLU A 31 9.703 -0.277 -8.751 1.00 0.00 C
|
| 256 |
+
ATOM 255 CB GLU A 31 10.115 2.003 -7.797 1.00 0.00 C
|
| 257 |
+
ATOM 256 O GLU A 31 10.818 -0.766 -8.559 1.00 0.00 O
|
| 258 |
+
ATOM 257 CG GLU A 31 10.254 3.497 -8.053 1.00 0.00 C
|
| 259 |
+
ATOM 258 CD GLU A 31 10.863 4.252 -6.882 1.00 0.00 C
|
| 260 |
+
ATOM 259 OE1 GLU A 31 10.990 3.667 -5.783 1.00 0.00 O
|
| 261 |
+
ATOM 260 OE2 GLU A 31 11.212 5.439 -7.064 1.00 0.00 O
|
| 262 |
+
ATOM 261 N GLY A 32 8.570 -0.983 -8.610 1.00 0.00 N
|
| 263 |
+
ATOM 262 CA GLY A 32 8.628 -2.433 -8.526 1.00 0.00 C
|
| 264 |
+
ATOM 263 C GLY A 32 8.736 -2.945 -7.102 1.00 0.00 C
|
| 265 |
+
ATOM 264 O GLY A 32 9.182 -4.071 -6.873 1.00 0.00 O
|
| 266 |
+
ATOM 265 N TYR A 33 8.394 -2.154 -6.117 1.00 0.00 N
|
| 267 |
+
ATOM 266 CA TYR A 33 8.468 -2.563 -4.719 1.00 0.00 C
|
| 268 |
+
ATOM 267 C TYR A 33 7.374 -3.570 -4.388 1.00 0.00 C
|
| 269 |
+
ATOM 268 CB TYR A 33 8.356 -1.347 -3.795 1.00 0.00 C
|
| 270 |
+
ATOM 269 O TYR A 33 7.484 -4.318 -3.413 1.00 0.00 O
|
| 271 |
+
ATOM 270 CG TYR A 33 9.662 -0.616 -3.593 1.00 0.00 C
|
| 272 |
+
ATOM 271 CD1 TYR A 33 10.530 -0.976 -2.565 1.00 0.00 C
|
| 273 |
+
ATOM 272 CD2 TYR A 33 10.028 0.435 -4.426 1.00 0.00 C
|
| 274 |
+
ATOM 273 CE1 TYR A 33 11.733 -0.304 -2.372 1.00 0.00 C
|
| 275 |
+
ATOM 274 CE2 TYR A 33 11.229 1.113 -4.244 1.00 0.00 C
|
| 276 |
+
ATOM 275 OH TYR A 33 13.262 1.404 -3.030 1.00 0.00 O
|
| 277 |
+
ATOM 276 CZ TYR A 33 12.073 0.737 -3.216 1.00 0.00 C
|
| 278 |
+
ATOM 277 N PHE A 34 6.300 -3.554 -5.204 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA PHE A 34 5.164 -4.441 -4.990 1.00 0.00 C
|
| 280 |
+
ATOM 279 C PHE A 34 5.029 -5.436 -6.137 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB PHE A 34 3.870 -3.633 -4.841 1.00 0.00 C
|
| 282 |
+
ATOM 281 O PHE A 34 4.001 -5.473 -6.816 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG PHE A 34 3.889 -2.662 -3.692 1.00 0.00 C
|
| 284 |
+
ATOM 283 CD1 PHE A 34 4.565 -2.966 -2.517 1.00 0.00 C
|
| 285 |
+
ATOM 284 CD2 PHE A 34 3.232 -1.443 -3.788 1.00 0.00 C
|
| 286 |
+
ATOM 285 CE1 PHE A 34 4.585 -2.069 -1.452 1.00 0.00 C
|
| 287 |
+
ATOM 286 CE2 PHE A 34 3.247 -0.541 -2.726 1.00 0.00 C
|
| 288 |
+
ATOM 287 CZ PHE A 34 3.923 -0.856 -1.560 1.00 0.00 C
|
| 289 |
+
ATOM 288 N PRO A 35 6.070 -6.264 -6.396 1.00 0.00 N
|
| 290 |
+
ATOM 289 CA PRO A 35 6.060 -7.110 -7.591 1.00 0.00 C
|
| 291 |
+
ATOM 290 C PRO A 35 4.865 -8.059 -7.633 1.00 0.00 C
|
| 292 |
+
ATOM 291 CB PRO A 35 7.373 -7.890 -7.480 1.00 0.00 C
|
| 293 |
+
ATOM 292 O PRO A 35 4.317 -8.321 -8.706 1.00 0.00 O
|
| 294 |
+
ATOM 293 CG PRO A 35 7.711 -7.866 -6.024 1.00 0.00 C
|
| 295 |
+
ATOM 294 CD PRO A 35 7.245 -6.559 -5.449 1.00 0.00 C
|
| 296 |
+
ATOM 295 N ASP A 36 4.395 -8.563 -6.497 1.00 0.00 N
|
| 297 |
+
ATOM 296 CA ASP A 36 3.236 -9.447 -6.438 1.00 0.00 C
|
| 298 |
+
ATOM 297 C ASP A 36 2.023 -8.725 -5.857 1.00 0.00 C
|
| 299 |
+
ATOM 298 CB ASP A 36 3.553 -10.694 -5.610 1.00 0.00 C
|
| 300 |
+
ATOM 299 O ASP A 36 1.023 -9.357 -5.510 1.00 0.00 O
|
| 301 |
+
ATOM 300 CG ASP A 36 4.626 -11.566 -6.238 1.00 0.00 C
|
| 302 |
+
ATOM 301 OD1 ASP A 36 4.618 -11.748 -7.475 1.00 0.00 O
|
| 303 |
+
ATOM 302 OD2 ASP A 36 5.485 -12.079 -5.489 1.00 0.00 O
|
| 304 |
+
ATOM 303 N GLY A 37 2.059 -7.434 -5.809 1.00 0.00 N
|
| 305 |
+
ATOM 304 CA GLY A 37 0.989 -6.674 -5.182 1.00 0.00 C
|
| 306 |
+
ATOM 305 C GLY A 37 0.968 -6.811 -3.671 1.00 0.00 C
|
| 307 |
+
ATOM 306 O GLY A 37 1.667 -7.656 -3.109 1.00 0.00 O
|
| 308 |
+
ATOM 307 N VAL A 38 0.338 -5.881 -3.043 1.00 0.00 N
|
| 309 |
+
ATOM 308 CA VAL A 38 0.047 -5.899 -1.613 1.00 0.00 C
|
| 310 |
+
ATOM 309 C VAL A 38 -1.447 -5.679 -1.387 1.00 0.00 C
|
| 311 |
+
ATOM 310 CB VAL A 38 0.864 -4.829 -0.855 1.00 0.00 C
|
| 312 |
+
ATOM 311 O VAL A 38 -2.152 -5.198 -2.277 1.00 0.00 O
|
| 313 |
+
ATOM 312 CG1 VAL A 38 2.358 -5.143 -0.921 1.00 0.00 C
|
| 314 |
+
ATOM 313 CG2 VAL A 38 0.580 -3.439 -1.423 1.00 0.00 C
|
| 315 |
+
ATOM 314 N TYR A 39 -1.891 -6.162 -0.262 1.00 0.00 N
|
| 316 |
+
ATOM 315 CA TYR A 39 -3.265 -5.866 0.124 1.00 0.00 C
|
| 317 |
+
ATOM 316 C TYR A 39 -3.359 -4.510 0.813 1.00 0.00 C
|
| 318 |
+
ATOM 317 CB TYR A 39 -3.811 -6.959 1.049 1.00 0.00 C
|
| 319 |
+
ATOM 318 O TYR A 39 -2.694 -4.273 1.825 1.00 0.00 O
|
| 320 |
+
ATOM 319 CG TYR A 39 -3.956 -8.303 0.379 1.00 0.00 C
|
| 321 |
+
ATOM 320 CD1 TYR A 39 -5.121 -8.640 -0.307 1.00 0.00 C
|
| 322 |
+
ATOM 321 CD2 TYR A 39 -2.931 -9.241 0.432 1.00 0.00 C
|
| 323 |
+
ATOM 322 CE1 TYR A 39 -5.262 -9.878 -0.924 1.00 0.00 C
|
| 324 |
+
ATOM 323 CE2 TYR A 39 -3.059 -10.483 -0.182 1.00 0.00 C
|
| 325 |
+
ATOM 324 OH TYR A 39 -4.358 -12.019 -1.466 1.00 0.00 O
|
| 326 |
+
ATOM 325 CZ TYR A 39 -4.226 -10.792 -0.857 1.00 0.00 C
|
| 327 |
+
ATOM 326 N CYS A 40 -4.198 -3.576 0.250 1.00 0.00 N
|
| 328 |
+
ATOM 327 CA CYS A 40 -4.235 -2.204 0.745 1.00 0.00 C
|
| 329 |
+
ATOM 328 C CYS A 40 -5.671 -1.715 0.890 1.00 0.00 C
|
| 330 |
+
ATOM 329 CB CYS A 40 -3.462 -1.275 -0.191 1.00 0.00 C
|
| 331 |
+
ATOM 330 O CYS A 40 -6.586 -2.271 0.279 1.00 0.00 O
|
| 332 |
+
ATOM 331 SG CYS A 40 -4.124 -1.221 -1.871 1.00 0.00 S
|
| 333 |
+
ATOM 332 N ARG A 41 -5.898 -0.776 1.767 1.00 0.00 N
|
| 334 |
+
ATOM 333 CA ARG A 41 -7.214 -0.168 1.932 1.00 0.00 C
|
| 335 |
+
ATOM 334 C ARG A 41 -7.094 1.315 2.267 1.00 0.00 C
|
| 336 |
+
ATOM 335 CB ARG A 41 -8.007 -0.889 3.024 1.00 0.00 C
|
| 337 |
+
ATOM 336 O ARG A 41 -6.102 1.744 2.860 1.00 0.00 O
|
| 338 |
+
ATOM 337 CG ARG A 41 -7.487 -0.639 4.431 1.00 0.00 C
|
| 339 |
+
ATOM 338 CD ARG A 41 -8.383 -1.273 5.485 1.00 0.00 C
|
| 340 |
+
ATOM 339 NE ARG A 41 -7.881 -1.032 6.835 1.00 0.00 N
|
| 341 |
+
ATOM 340 NH1 ARG A 41 -9.426 -2.399 7.875 1.00 0.00 N
|
| 342 |
+
ATOM 341 NH2 ARG A 41 -7.853 -1.286 9.117 1.00 0.00 N
|
| 343 |
+
ATOM 342 CZ ARG A 41 -8.388 -1.573 7.939 1.00 0.00 C
|
| 344 |
+
ATOM 343 N LYS A 42 -8.058 2.063 1.946 1.00 0.00 N
|
| 345 |
+
ATOM 344 CA LYS A 42 -8.154 3.470 2.321 1.00 0.00 C
|
| 346 |
+
ATOM 345 C LYS A 42 -8.398 3.625 3.819 1.00 0.00 C
|
| 347 |
+
ATOM 346 CB LYS A 42 -9.270 4.161 1.536 1.00 0.00 C
|
| 348 |
+
ATOM 347 O LYS A 42 -9.118 2.827 4.422 1.00 0.00 O
|
| 349 |
+
ATOM 348 CG LYS A 42 -9.062 4.153 0.029 1.00 0.00 C
|
| 350 |
+
ATOM 349 CD LYS A 42 -10.237 4.792 -0.701 1.00 0.00 C
|
| 351 |
+
ATOM 350 CE LYS A 42 -10.140 4.586 -2.207 1.00 0.00 C
|
| 352 |
+
ATOM 351 NZ LYS A 42 -11.314 5.170 -2.923 1.00 0.00 N
|
| 353 |
+
ATOM 352 N LEU A 43 -7.683 4.570 4.455 1.00 0.00 N
|
| 354 |
+
ATOM 353 CA LEU A 43 -7.835 4.777 5.891 1.00 0.00 C
|
| 355 |
+
ATOM 354 C LEU A 43 -9.147 5.489 6.201 1.00 0.00 C
|
| 356 |
+
ATOM 355 CB LEU A 43 -6.659 5.586 6.443 1.00 0.00 C
|
| 357 |
+
ATOM 356 O LEU A 43 -9.735 5.281 7.265 1.00 0.00 O
|
| 358 |
+
ATOM 357 CG LEU A 43 -5.316 4.858 6.527 1.00 0.00 C
|
| 359 |
+
ATOM 358 CD1 LEU A 43 -4.242 5.792 7.076 1.00 0.00 C
|
| 360 |
+
ATOM 359 CD2 LEU A 43 -5.438 3.607 7.390 1.00 0.00 C
|
| 361 |
+
ATOM 360 N ASP A 44 -9.661 6.276 5.320 1.00 0.00 N
|
| 362 |
+
ATOM 361 CA ASP A 44 -10.920 6.993 5.493 1.00 0.00 C
|
| 363 |
+
ATOM 362 C ASP A 44 -11.922 6.617 4.403 1.00 0.00 C
|
| 364 |
+
ATOM 363 CB ASP A 44 -10.681 8.505 5.487 1.00 0.00 C
|
| 365 |
+
ATOM 364 O ASP A 44 -11.650 6.797 3.214 1.00 0.00 O
|
| 366 |
+
ATOM 365 CG ASP A 44 -11.909 9.301 5.891 1.00 0.00 C
|
| 367 |
+
ATOM 366 OD1 ASP A 44 -12.894 8.702 6.374 1.00 0.00 O
|
| 368 |
+
ATOM 367 OD2 ASP A 44 -11.895 10.539 5.721 1.00 0.00 O
|
| 369 |
+
ATOM 368 N PRO A 45 -13.047 6.197 4.794 1.00 0.00 N
|
| 370 |
+
ATOM 369 CA PRO A 45 -13.496 5.929 6.162 1.00 0.00 C
|
| 371 |
+
ATOM 370 C PRO A 45 -12.856 4.679 6.760 1.00 0.00 C
|
| 372 |
+
ATOM 371 CB PRO A 45 -15.009 5.747 6.006 1.00 0.00 C
|
| 373 |
+
ATOM 372 O PRO A 45 -12.349 3.829 6.024 1.00 0.00 O
|
| 374 |
+
ATOM 373 CG PRO A 45 -15.185 5.171 4.640 1.00 0.00 C
|
| 375 |
+
ATOM 374 CD PRO A 45 -14.140 5.758 3.735 1.00 0.00 C
|
| 376 |
+
ATOM 375 N PRO A 46 -12.638 4.631 8.072 1.00 0.00 N
|
| 377 |
+
ATOM 376 CA PRO A 46 -12.089 3.438 8.720 1.00 0.00 C
|
| 378 |
+
ATOM 377 C PRO A 46 -12.918 2.184 8.448 1.00 0.00 C
|
| 379 |
+
ATOM 378 CB PRO A 46 -12.116 3.799 10.207 1.00 0.00 C
|
| 380 |
+
ATOM 379 O PRO A 46 -14.143 2.265 8.322 1.00 0.00 O
|
| 381 |
+
ATOM 380 CG PRO A 46 -12.244 5.288 10.236 1.00 0.00 C
|
| 382 |
+
ATOM 381 CD PRO A 46 -12.894 5.736 8.958 1.00 0.00 C
|
| 383 |
+
ATOM 382 N GLY A 47 -12.336 1.006 8.362 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA GLY A 47 -13.010 -0.276 8.239 1.00 0.00 C
|
| 385 |
+
ATOM 384 C GLY A 47 -13.200 -0.714 6.799 1.00 0.00 C
|
| 386 |
+
ATOM 385 O GLY A 47 -14.052 -1.556 6.508 1.00 0.00 O
|
| 387 |
+
ATOM 386 N GLY A 48 -12.561 -0.079 5.902 1.00 0.00 N
|
| 388 |
+
ATOM 387 CA GLY A 48 -12.633 -0.445 4.496 1.00 0.00 C
|
| 389 |
+
ATOM 388 C GLY A 48 -12.029 -1.806 4.203 1.00 0.00 C
|
| 390 |
+
ATOM 389 O GLY A 48 -11.267 -2.341 5.011 1.00 0.00 O
|
| 391 |
+
ATOM 390 N GLN A 49 -12.487 -2.350 3.129 1.00 0.00 N
|
| 392 |
+
ATOM 391 CA GLN A 49 -12.002 -3.644 2.660 1.00 0.00 C
|
| 393 |
+
ATOM 392 C GLN A 49 -10.602 -3.522 2.065 1.00 0.00 C
|
| 394 |
+
ATOM 393 CB GLN A 49 -12.962 -4.237 1.628 1.00 0.00 C
|
| 395 |
+
ATOM 394 O GLN A 49 -10.265 -2.503 1.459 1.00 0.00 O
|
| 396 |
+
ATOM 395 CG GLN A 49 -12.572 -5.631 1.156 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD GLN A 49 -13.564 -6.214 0.167 1.00 0.00 C
|
| 398 |
+
ATOM 397 NE2 GLN A 49 -13.637 -7.540 0.112 1.00 0.00 N
|
| 399 |
+
ATOM 398 OE1 GLN A 49 -14.259 -5.480 -0.541 1.00 0.00 O
|
| 400 |
+
ATOM 399 N PHE A 50 -9.750 -4.563 2.249 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA PHE A 50 -8.447 -4.652 1.600 1.00 0.00 C
|
| 402 |
+
ATOM 401 C PHE A 50 -8.591 -5.117 0.156 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB PHE A 50 -7.527 -5.605 2.370 1.00 0.00 C
|
| 404 |
+
ATOM 403 O PHE A 50 -9.369 -6.028 -0.133 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG PHE A 50 -6.892 -4.987 3.586 1.00 0.00 C
|
| 406 |
+
ATOM 405 CD1 PHE A 50 -5.748 -4.207 3.469 1.00 0.00 C
|
| 407 |
+
ATOM 406 CD2 PHE A 50 -7.440 -5.185 4.848 1.00 0.00 C
|
| 408 |
+
ATOM 407 CE1 PHE A 50 -5.158 -3.633 4.593 1.00 0.00 C
|
| 409 |
+
ATOM 408 CE2 PHE A 50 -6.856 -4.615 5.974 1.00 0.00 C
|
| 410 |
+
ATOM 409 CZ PHE A 50 -5.714 -3.840 5.846 1.00 0.00 C
|
| 411 |
+
ATOM 410 N TYR A 51 -7.999 -4.543 -0.753 1.00 0.00 N
|
| 412 |
+
ATOM 411 CA TYR A 51 -7.893 -4.938 -2.152 1.00 0.00 C
|
| 413 |
+
ATOM 412 C TYR A 51 -6.434 -5.111 -2.560 1.00 0.00 C
|
| 414 |
+
ATOM 413 CB TYR A 51 -8.567 -3.902 -3.057 1.00 0.00 C
|
| 415 |
+
ATOM 414 O TYR A 51 -5.547 -4.455 -2.009 1.00 0.00 O
|
| 416 |
+
ATOM 415 CG TYR A 51 -10.048 -3.751 -2.807 1.00 0.00 C
|
| 417 |
+
ATOM 416 CD1 TYR A 51 -10.971 -4.567 -3.457 1.00 0.00 C
|
| 418 |
+
ATOM 417 CD2 TYR A 51 -10.527 -2.792 -1.920 1.00 0.00 C
|
| 419 |
+
ATOM 418 CE1 TYR A 51 -12.337 -4.431 -3.231 1.00 0.00 C
|
| 420 |
+
ATOM 419 CE2 TYR A 51 -11.891 -2.647 -1.687 1.00 0.00 C
|
| 421 |
+
ATOM 420 OH TYR A 51 -14.137 -3.330 -2.118 1.00 0.00 O
|
| 422 |
+
ATOM 421 CZ TYR A 51 -12.786 -3.469 -2.346 1.00 0.00 C
|
| 423 |
+
ATOM 422 N ASN A 52 -6.199 -6.005 -3.492 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA ASN A 52 -4.844 -6.123 -4.020 1.00 0.00 C
|
| 425 |
+
ATOM 424 C ASN A 52 -4.436 -4.877 -4.800 1.00 0.00 C
|
| 426 |
+
ATOM 425 CB ASN A 52 -4.719 -7.368 -4.902 1.00 0.00 C
|
| 427 |
+
ATOM 426 O ASN A 52 -5.222 -4.347 -5.587 1.00 0.00 O
|
| 428 |
+
ATOM 427 CG ASN A 52 -3.283 -7.673 -5.280 1.00 0.00 C
|
| 429 |
+
ATOM 428 ND2 ASN A 52 -2.723 -8.720 -4.685 1.00 0.00 N
|
| 430 |
+
ATOM 429 OD1 ASN A 52 -2.680 -6.973 -6.099 1.00 0.00 O
|
| 431 |
+
ATOM 430 N SER A 53 -3.262 -4.403 -4.581 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA SER A 53 -2.760 -3.172 -5.184 1.00 0.00 C
|
| 433 |
+
ATOM 432 C SER A 53 -2.776 -3.256 -6.706 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB SER A 53 -1.341 -2.876 -4.696 1.00 0.00 C
|
| 435 |
+
ATOM 434 O SER A 53 -2.838 -2.231 -7.389 1.00 0.00 O
|
| 436 |
+
ATOM 435 OG SER A 53 -0.446 -3.896 -5.105 1.00 0.00 O
|
| 437 |
+
ATOM 436 N LYS A 54 -2.664 -4.440 -7.332 1.00 0.00 N
|
| 438 |
+
ATOM 437 CA LYS A 54 -2.699 -4.633 -8.778 1.00 0.00 C
|
| 439 |
+
ATOM 438 C LYS A 54 -4.049 -4.216 -9.356 1.00 0.00 C
|
| 440 |
+
ATOM 439 CB LYS A 54 -2.407 -6.092 -9.134 1.00 0.00 C
|
| 441 |
+
ATOM 440 O LYS A 54 -4.167 -3.971 -10.558 1.00 0.00 O
|
| 442 |
+
ATOM 441 CG LYS A 54 -0.971 -6.518 -8.868 1.00 0.00 C
|
| 443 |
+
ATOM 442 CD LYS A 54 -0.712 -7.942 -9.344 1.00 0.00 C
|
| 444 |
+
ATOM 443 CE LYS A 54 0.754 -8.325 -9.195 1.00 0.00 C
|
| 445 |
+
ATOM 444 NZ LYS A 54 1.001 -9.739 -9.604 1.00 0.00 N
|
| 446 |
+
ATOM 445 N ARG A 55 -4.990 -4.138 -8.448 1.00 0.00 N
|
| 447 |
+
ATOM 446 CA ARG A 55 -6.332 -3.801 -8.910 1.00 0.00 C
|
| 448 |
+
ATOM 447 C ARG A 55 -6.637 -2.324 -8.681 1.00 0.00 C
|
| 449 |
+
ATOM 448 CB ARG A 55 -7.378 -4.668 -8.206 1.00 0.00 C
|
| 450 |
+
ATOM 449 O ARG A 55 -7.752 -1.868 -8.939 1.00 0.00 O
|
| 451 |
+
ATOM 450 CG ARG A 55 -7.282 -6.147 -8.544 1.00 0.00 C
|
| 452 |
+
ATOM 451 CD ARG A 55 -8.257 -6.979 -7.723 1.00 0.00 C
|
| 453 |
+
ATOM 452 NE ARG A 55 -9.645 -6.676 -8.064 1.00 0.00 N
|
| 454 |
+
ATOM 453 NH1 ARG A 55 -10.550 -8.334 -6.736 1.00 0.00 N
|
| 455 |
+
ATOM 454 NH2 ARG A 55 -11.920 -6.968 -7.966 1.00 0.00 N
|
| 456 |
+
ATOM 455 CZ ARG A 55 -10.702 -7.327 -7.588 1.00 0.00 C
|
| 457 |
+
ATOM 456 N ILE A 56 -5.672 -1.640 -8.168 1.00 0.00 N
|
| 458 |
+
ATOM 457 CA ILE A 56 -5.904 -0.242 -7.818 1.00 0.00 C
|
| 459 |
+
ATOM 458 C ILE A 56 -5.022 0.659 -8.679 1.00 0.00 C
|
| 460 |
+
ATOM 459 CB ILE A 56 -5.633 0.017 -6.319 1.00 0.00 C
|
| 461 |
+
ATOM 460 O ILE A 56 -3.815 0.431 -8.794 1.00 0.00 O
|
| 462 |
+
ATOM 461 CG1 ILE A 56 -6.554 -0.849 -5.452 1.00 0.00 C
|
| 463 |
+
ATOM 462 CG2 ILE A 56 -5.806 1.502 -5.987 1.00 0.00 C
|
| 464 |
+
ATOM 463 CD1 ILE A 56 -6.185 -0.859 -3.975 1.00 0.00 C
|
| 465 |
+
ATOM 464 N ASP A 57 -5.686 1.562 -9.348 1.00 0.00 N
|
| 466 |
+
ATOM 465 CA ASP A 57 -4.961 2.651 -9.999 1.00 0.00 C
|
| 467 |
+
ATOM 466 C ASP A 57 -4.798 3.842 -9.057 1.00 0.00 C
|
| 468 |
+
ATOM 467 CB ASP A 57 -5.681 3.086 -11.277 1.00 0.00 C
|
| 469 |
+
ATOM 468 O ASP A 57 -5.693 4.683 -8.951 1.00 0.00 O
|
| 470 |
+
ATOM 469 CG ASP A 57 -4.858 4.040 -12.125 1.00 0.00 C
|
| 471 |
+
ATOM 470 OD1 ASP A 57 -3.835 4.563 -11.635 1.00 0.00 O
|
| 472 |
+
ATOM 471 OD2 ASP A 57 -5.239 4.273 -13.293 1.00 0.00 O
|
| 473 |
+
ATOM 472 N PHE A 58 -3.632 3.947 -8.341 1.00 0.00 N
|
| 474 |
+
ATOM 473 CA PHE A 58 -3.405 4.954 -7.311 1.00 0.00 C
|
| 475 |
+
ATOM 474 C PHE A 58 -3.438 6.356 -7.907 1.00 0.00 C
|
| 476 |
+
ATOM 475 CB PHE A 58 -2.063 4.714 -6.611 1.00 0.00 C
|
| 477 |
+
ATOM 476 O PHE A 58 -3.709 7.330 -7.201 1.00 0.00 O
|
| 478 |
+
ATOM 477 CG PHE A 58 -2.034 3.467 -5.769 1.00 0.00 C
|
| 479 |
+
ATOM 478 CD1 PHE A 58 -2.688 3.422 -4.544 1.00 0.00 C
|
| 480 |
+
ATOM 479 CD2 PHE A 58 -1.351 2.337 -6.203 1.00 0.00 C
|
| 481 |
+
ATOM 480 CE1 PHE A 58 -2.662 2.269 -3.762 1.00 0.00 C
|
| 482 |
+
ATOM 481 CE2 PHE A 58 -1.320 1.182 -5.428 1.00 0.00 C
|
| 483 |
+
ATOM 482 CZ PHE A 58 -1.975 1.150 -4.207 1.00 0.00 C
|
| 484 |
+
ATOM 483 N ASP A 59 -3.160 6.604 -9.177 1.00 0.00 N
|
| 485 |
+
ATOM 484 CA ASP A 59 -3.167 7.910 -9.830 1.00 0.00 C
|
| 486 |
+
ATOM 485 C ASP A 59 -4.562 8.532 -9.798 1.00 0.00 C
|
| 487 |
+
ATOM 486 CB ASP A 59 -2.678 7.790 -11.274 1.00 0.00 C
|
| 488 |
+
ATOM 487 O ASP A 59 -4.702 9.756 -9.824 1.00 0.00 O
|
| 489 |
+
ATOM 488 CG ASP A 59 -1.166 7.691 -11.382 1.00 0.00 C
|
| 490 |
+
ATOM 489 OD1 ASP A 59 -0.463 7.999 -10.395 1.00 0.00 O
|
| 491 |
+
ATOM 490 OD2 ASP A 59 -0.673 7.306 -12.465 1.00 0.00 O
|
| 492 |
+
ATOM 491 N LEU A 60 -5.564 7.584 -9.739 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA LEU A 60 -6.935 8.080 -9.753 1.00 0.00 C
|
| 494 |
+
ATOM 493 C LEU A 60 -7.270 8.789 -8.445 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB LEU A 60 -7.919 6.931 -9.991 1.00 0.00 C
|
| 496 |
+
ATOM 495 O LEU A 60 -8.284 9.486 -8.354 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG LEU A 60 -7.878 6.280 -11.375 1.00 0.00 C
|
| 498 |
+
ATOM 497 CD1 LEU A 60 -8.891 5.143 -11.455 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD2 LEU A 60 -8.143 7.315 -12.462 1.00 0.00 C
|
| 500 |
+
ATOM 499 N TYR A 61 -6.398 8.583 -7.482 1.00 0.00 N
|
| 501 |
+
ATOM 500 CA TYR A 61 -6.671 9.096 -6.144 1.00 0.00 C
|
| 502 |
+
ATOM 501 C TYR A 61 -5.686 10.198 -5.771 1.00 0.00 C
|
| 503 |
+
ATOM 502 CB TYR A 61 -6.604 7.966 -5.111 1.00 0.00 C
|
| 504 |
+
ATOM 503 O TYR A 61 -5.544 10.540 -4.595 1.00 0.00 O
|
| 505 |
+
ATOM 504 CG TYR A 61 -7.613 6.868 -5.347 1.00 0.00 C
|
| 506 |
+
ATOM 505 CD1 TYR A 61 -8.911 6.971 -4.853 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD2 TYR A 61 -7.270 5.726 -6.063 1.00 0.00 C
|
| 508 |
+
ATOM 507 CE1 TYR A 61 -9.844 5.961 -5.066 1.00 0.00 C
|
| 509 |
+
ATOM 508 CE2 TYR A 61 -8.194 4.710 -6.282 1.00 0.00 C
|
| 510 |
+
ATOM 509 OH TYR A 61 -10.396 3.833 -5.995 1.00 0.00 O
|
| 511 |
+
ATOM 510 CZ TYR A 61 -9.477 4.837 -5.781 1.00 0.00 C
|
| 512 |
+
ATOM 511 N THR A 62 -4.970 10.686 -6.715 1.00 0.00 N
|
| 513 |
+
ATOM 512 CA THR A 62 -4.093 11.831 -6.497 1.00 0.00 C
|
| 514 |
+
ATOM 513 C THR A 62 -4.773 13.124 -6.938 1.00 0.00 C
|
| 515 |
+
ATOM 514 CB THR A 62 -2.760 11.665 -7.251 1.00 0.00 C
|
| 516 |
+
ATOM 515 O THR A 62 -5.691 13.100 -7.759 1.00 0.00 O
|
| 517 |
+
ATOM 516 CG2 THR A 62 -1.991 10.448 -6.748 1.00 0.00 C
|
| 518 |
+
ATOM 517 OG1 THR A 62 -3.026 11.505 -8.649 1.00 0.00 O
|
| 519 |
+
ATOM 518 OXT THR A 62 -4.020 13.708 -6.194 1.00 0.00 O
|
| 520 |
+
TER 519 THR A 62
|
| 521 |
+
END
|
1l2z/1l2z_protein_processed_fix.pdb
ADDED
|
@@ -0,0 +1,985 @@
|
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-21
|
| 2 |
+
ATOM 1 N ASP A 1 -5.530 15.194 -0.372 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASP A 1 -4.800 13.942 -0.704 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASP A 1 -5.571 12.713 -0.232 1.00 0.00 C
|
| 5 |
+
ATOM 4 O ASP A 1 -6.670 12.827 0.308 1.00 0.00 O
|
| 6 |
+
ATOM 5 CB ASP A 1 -3.423 13.990 -0.039 1.00 0.00 C
|
| 7 |
+
ATOM 6 CG ASP A 1 -3.509 14.234 1.455 1.00 0.00 C
|
| 8 |
+
ATOM 7 OD1 ASP A 1 -4.477 13.752 2.080 1.00 0.00 O
|
| 9 |
+
ATOM 8 OD2 ASP A 1 -2.611 14.910 1.998 1.00 0.00 O
|
| 10 |
+
ATOM 9 H ASP A 1 -4.949 15.862 -0.283 1.00 0.00 H
|
| 11 |
+
ATOM 10 H2 ASP A 1 -6.104 15.385 -1.025 1.00 0.00 H
|
| 12 |
+
ATOM 11 H3 ASP A 1 -5.975 15.085 0.391 1.00 0.00 H
|
| 13 |
+
ATOM 12 HA ASP A 1 -4.704 13.874 -1.667 1.00 0.00 H
|
| 14 |
+
ATOM 13 HB2 ASP A 1 -2.959 13.154 -0.201 1.00 0.00 H
|
| 15 |
+
ATOM 14 HB3 ASP A 1 -2.893 14.692 -0.449 1.00 0.00 H
|
| 16 |
+
ATOM 15 N VAL A 2 -4.986 11.538 -0.440 1.00 0.00 N
|
| 17 |
+
ATOM 16 CA VAL A 2 -5.614 10.289 -0.036 1.00 0.00 C
|
| 18 |
+
ATOM 17 C VAL A 2 -4.570 9.202 0.200 1.00 0.00 C
|
| 19 |
+
ATOM 18 O VAL A 2 -3.969 8.689 -0.744 1.00 0.00 O
|
| 20 |
+
ATOM 19 CB VAL A 2 -6.624 9.798 -1.092 1.00 0.00 C
|
| 21 |
+
ATOM 20 CG1 VAL A 2 -7.358 8.558 -0.602 1.00 0.00 C
|
| 22 |
+
ATOM 21 CG2 VAL A 2 -7.610 10.902 -1.444 1.00 0.00 C
|
| 23 |
+
ATOM 22 H VAL A 2 -4.219 11.444 -0.817 1.00 0.00 H
|
| 24 |
+
ATOM 23 HA VAL A 2 -6.086 10.466 0.792 1.00 0.00 H
|
| 25 |
+
ATOM 24 HB VAL A 2 -6.133 9.561 -1.894 1.00 0.00 H
|
| 26 |
+
ATOM 25 HG11 VAL A 2 -7.988 8.266 -1.279 1.00 0.00 H
|
| 27 |
+
ATOM 26 HG12 VAL A 2 -6.718 7.850 -0.429 1.00 0.00 H
|
| 28 |
+
ATOM 27 HG13 VAL A 2 -7.837 8.767 0.215 1.00 0.00 H
|
| 29 |
+
ATOM 28 HG21 VAL A 2 -8.237 10.576 -2.109 1.00 0.00 H
|
| 30 |
+
ATOM 29 HG22 VAL A 2 -8.094 11.170 -0.647 1.00 0.00 H
|
| 31 |
+
ATOM 30 HG23 VAL A 2 -7.128 11.665 -1.801 1.00 0.00 H
|
| 32 |
+
ATOM 31 N MET A 3 -4.361 8.855 1.465 1.00 0.00 N
|
| 33 |
+
ATOM 32 CA MET A 3 -3.394 7.825 1.825 1.00 0.00 C
|
| 34 |
+
ATOM 33 C MET A 3 -3.967 6.435 1.573 1.00 0.00 C
|
| 35 |
+
ATOM 34 O MET A 3 -5.181 6.267 1.463 1.00 0.00 O
|
| 36 |
+
ATOM 35 CB MET A 3 -2.991 7.966 3.294 1.00 0.00 C
|
| 37 |
+
ATOM 36 CG MET A 3 -2.276 9.271 3.607 1.00 0.00 C
|
| 38 |
+
ATOM 37 SD MET A 3 -2.320 9.684 5.362 1.00 0.00 S
|
| 39 |
+
ATOM 38 CE MET A 3 -0.967 10.852 5.468 1.00 0.00 C
|
| 40 |
+
ATOM 39 H MET A 3 -4.772 9.206 2.134 1.00 0.00 H
|
| 41 |
+
ATOM 40 HA MET A 3 -2.607 7.940 1.269 1.00 0.00 H
|
| 42 |
+
ATOM 41 HB2 MET A 3 -3.785 7.900 3.847 1.00 0.00 H
|
| 43 |
+
ATOM 42 HB3 MET A 3 -2.415 7.224 3.536 1.00 0.00 H
|
| 44 |
+
ATOM 43 HG2 MET A 3 -1.353 9.208 3.316 1.00 0.00 H
|
| 45 |
+
ATOM 44 HG3 MET A 3 -2.684 9.989 3.099 1.00 0.00 H
|
| 46 |
+
ATOM 45 HE1 MET A 3 -0.878 11.162 6.383 1.00 0.00 H
|
| 47 |
+
ATOM 46 HE2 MET A 3 -0.144 10.420 5.192 1.00 0.00 H
|
| 48 |
+
ATOM 47 HE3 MET A 3 -1.146 11.608 4.887 1.00 0.00 H
|
| 49 |
+
ATOM 48 N TRP A 4 -3.089 5.442 1.478 1.00 0.00 N
|
| 50 |
+
ATOM 49 CA TRP A 4 -3.521 4.071 1.232 1.00 0.00 C
|
| 51 |
+
ATOM 50 C TRP A 4 -2.648 3.066 1.976 1.00 0.00 C
|
| 52 |
+
ATOM 51 O TRP A 4 -1.453 2.947 1.706 1.00 0.00 O
|
| 53 |
+
ATOM 52 CB TRP A 4 -3.493 3.765 -0.264 1.00 0.00 C
|
| 54 |
+
ATOM 53 CG TRP A 4 -4.555 4.483 -1.037 1.00 0.00 C
|
| 55 |
+
ATOM 54 CD1 TRP A 4 -4.568 5.802 -1.382 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD2 TRP A 4 -5.761 3.917 -1.559 1.00 0.00 C
|
| 57 |
+
ATOM 56 NE1 TRP A 4 -5.709 6.093 -2.090 1.00 0.00 N
|
| 58 |
+
ATOM 57 CE2 TRP A 4 -6.459 4.952 -2.212 1.00 0.00 C
|
| 59 |
+
ATOM 58 CE3 TRP A 4 -6.319 2.637 -1.539 1.00 0.00 C
|
| 60 |
+
ATOM 59 CZ2 TRP A 4 -7.684 4.743 -2.838 1.00 0.00 C
|
| 61 |
+
ATOM 60 CZ3 TRP A 4 -7.535 2.432 -2.161 1.00 0.00 C
|
| 62 |
+
ATOM 61 CH2 TRP A 4 -8.206 3.479 -2.803 1.00 0.00 C
|
| 63 |
+
ATOM 62 H TRP A 4 -2.238 5.541 1.553 1.00 0.00 H
|
| 64 |
+
ATOM 63 HA TRP A 4 -4.429 3.988 1.563 1.00 0.00 H
|
| 65 |
+
ATOM 64 HB2 TRP A 4 -2.624 4.006 -0.621 1.00 0.00 H
|
| 66 |
+
ATOM 65 HB3 TRP A 4 -3.598 2.809 -0.394 1.00 0.00 H
|
| 67 |
+
ATOM 66 HD1 TRP A 4 -3.902 6.415 -1.169 1.00 0.00 H
|
| 68 |
+
ATOM 67 HE1 TRP A 4 -5.919 6.865 -2.405 1.00 0.00 H
|
| 69 |
+
ATOM 68 HE3 TRP A 4 -5.880 1.936 -1.115 1.00 0.00 H
|
| 70 |
+
ATOM 69 HZ2 TRP A 4 -8.132 5.438 -3.265 1.00 0.00 H
|
| 71 |
+
ATOM 70 HZ3 TRP A 4 -7.915 1.583 -2.153 1.00 0.00 H
|
| 72 |
+
ATOM 71 HH2 TRP A 4 -9.023 3.312 -3.214 1.00 0.00 H
|
| 73 |
+
ATOM 72 N GLU A 5 -3.260 2.336 2.901 1.00 0.00 N
|
| 74 |
+
ATOM 73 CA GLU A 5 -2.548 1.328 3.679 1.00 0.00 C
|
| 75 |
+
ATOM 74 C GLU A 5 -2.134 0.162 2.787 1.00 0.00 C
|
| 76 |
+
ATOM 75 O GLU A 5 -2.631 0.022 1.671 1.00 0.00 O
|
| 77 |
+
ATOM 76 CB GLU A 5 -3.428 0.824 4.826 1.00 0.00 C
|
| 78 |
+
ATOM 77 CG GLU A 5 -2.964 1.288 6.197 1.00 0.00 C
|
| 79 |
+
ATOM 78 CD GLU A 5 -4.120 1.646 7.111 1.00 0.00 C
|
| 80 |
+
ATOM 79 OE1 GLU A 5 -5.244 1.157 6.868 1.00 0.00 O
|
| 81 |
+
ATOM 80 OE2 GLU A 5 -3.901 2.415 8.071 1.00 0.00 O
|
| 82 |
+
ATOM 81 H GLU A 5 -4.095 2.410 3.095 1.00 0.00 H
|
| 83 |
+
ATOM 82 HA GLU A 5 -1.750 1.734 4.051 1.00 0.00 H
|
| 84 |
+
ATOM 83 HB2 GLU A 5 -4.339 1.126 4.682 1.00 0.00 H
|
| 85 |
+
ATOM 84 HB3 GLU A 5 -3.444 -0.146 4.809 1.00 0.00 H
|
| 86 |
+
ATOM 85 HG2 GLU A 5 -2.434 0.588 6.610 1.00 0.00 H
|
| 87 |
+
ATOM 86 HG3 GLU A 5 -2.385 2.060 6.095 1.00 0.00 H
|
| 88 |
+
ATOM 87 N TYR A 6 -1.230 -0.674 3.285 1.00 0.00 N
|
| 89 |
+
ATOM 88 CA TYR A 6 -0.765 -1.831 2.525 1.00 0.00 C
|
| 90 |
+
ATOM 89 C TYR A 6 -0.273 -2.938 3.455 1.00 0.00 C
|
| 91 |
+
ATOM 90 O TYR A 6 0.496 -2.687 4.385 1.00 0.00 O
|
| 92 |
+
ATOM 91 CB TYR A 6 0.338 -1.428 1.534 1.00 0.00 C
|
| 93 |
+
ATOM 92 CG TYR A 6 1.741 -1.458 2.107 1.00 0.00 C
|
| 94 |
+
ATOM 93 CD1 TYR A 6 2.423 -2.659 2.256 1.00 0.00 C
|
| 95 |
+
ATOM 94 CD2 TYR A 6 2.383 -0.287 2.492 1.00 0.00 C
|
| 96 |
+
ATOM 95 CE1 TYR A 6 3.704 -2.693 2.775 1.00 0.00 C
|
| 97 |
+
ATOM 96 CE2 TYR A 6 3.665 -0.314 3.010 1.00 0.00 C
|
| 98 |
+
ATOM 97 CZ TYR A 6 4.319 -1.520 3.149 1.00 0.00 C
|
| 99 |
+
ATOM 98 OH TYR A 6 5.595 -1.550 3.665 1.00 0.00 O
|
| 100 |
+
ATOM 99 H TYR A 6 -0.872 -0.590 4.062 1.00 0.00 H
|
| 101 |
+
ATOM 100 HA TYR A 6 -1.518 -2.175 2.019 1.00 0.00 H
|
| 102 |
+
ATOM 101 HB2 TYR A 6 0.301 -2.022 0.768 1.00 0.00 H
|
| 103 |
+
ATOM 102 HB3 TYR A 6 0.153 -0.533 1.208 1.00 0.00 H
|
| 104 |
+
ATOM 103 HD1 TYR A 6 2.011 -3.453 2.002 1.00 0.00 H
|
| 105 |
+
ATOM 104 HD2 TYR A 6 1.944 0.527 2.400 1.00 0.00 H
|
| 106 |
+
ATOM 105 HE1 TYR A 6 4.148 -3.505 2.871 1.00 0.00 H
|
| 107 |
+
ATOM 106 HE2 TYR A 6 4.084 0.477 3.263 1.00 0.00 H
|
| 108 |
+
ATOM 107 HH TYR A 6 5.826 -2.347 3.795 1.00 0.00 H
|
| 109 |
+
ATOM 108 N LYS A 7 -0.716 -4.161 3.190 1.00 0.00 N
|
| 110 |
+
ATOM 109 CA LYS A 7 -0.320 -5.311 3.989 1.00 0.00 C
|
| 111 |
+
ATOM 110 C LYS A 7 0.285 -6.391 3.099 1.00 0.00 C
|
| 112 |
+
ATOM 111 O LYS A 7 -0.328 -6.819 2.121 1.00 0.00 O
|
| 113 |
+
ATOM 112 CB LYS A 7 -1.523 -5.872 4.752 1.00 0.00 C
|
| 114 |
+
ATOM 113 CG LYS A 7 -1.201 -7.110 5.574 1.00 0.00 C
|
| 115 |
+
ATOM 114 CD LYS A 7 -2.464 -7.852 5.983 1.00 0.00 C
|
| 116 |
+
ATOM 115 CE LYS A 7 -2.998 -7.353 7.317 1.00 0.00 C
|
| 117 |
+
ATOM 116 NZ LYS A 7 -4.472 -7.146 7.282 1.00 0.00 N
|
| 118 |
+
ATOM 117 H LYS A 7 -1.253 -4.347 2.544 1.00 0.00 H
|
| 119 |
+
ATOM 118 HA LYS A 7 0.348 -5.023 4.630 1.00 0.00 H
|
| 120 |
+
ATOM 119 HB2 LYS A 7 -1.872 -5.184 5.340 1.00 0.00 H
|
| 121 |
+
ATOM 120 HB3 LYS A 7 -2.226 -6.087 4.119 1.00 0.00 H
|
| 122 |
+
ATOM 121 HG2 LYS A 7 -0.629 -7.701 5.060 1.00 0.00 H
|
| 123 |
+
ATOM 122 HG3 LYS A 7 -0.704 -6.853 6.367 1.00 0.00 H
|
| 124 |
+
ATOM 123 HD2 LYS A 7 -3.143 -7.739 5.299 1.00 0.00 H
|
| 125 |
+
ATOM 124 HD3 LYS A 7 -2.277 -8.802 6.043 1.00 0.00 H
|
| 126 |
+
ATOM 125 HE2 LYS A 7 -2.778 -7.992 8.013 1.00 0.00 H
|
| 127 |
+
ATOM 126 HE3 LYS A 7 -2.560 -6.519 7.549 1.00 0.00 H
|
| 128 |
+
ATOM 127 HZ1 LYS A 7 -4.662 -6.317 7.544 1.00 0.00 H
|
| 129 |
+
ATOM 128 HZ2 LYS A 7 -4.770 -7.270 6.453 1.00 0.00 H
|
| 130 |
+
ATOM 129 HZ3 LYS A 7 -4.867 -7.727 7.829 1.00 0.00 H
|
| 131 |
+
ATOM 130 N TRP A 8 1.494 -6.824 3.440 1.00 0.00 N
|
| 132 |
+
ATOM 131 CA TRP A 8 2.183 -7.850 2.667 1.00 0.00 C
|
| 133 |
+
ATOM 132 C TRP A 8 1.340 -9.117 2.560 1.00 0.00 C
|
| 134 |
+
ATOM 133 O TRP A 8 1.191 -9.686 1.479 1.00 0.00 O
|
| 135 |
+
ATOM 134 CB TRP A 8 3.534 -8.172 3.305 1.00 0.00 C
|
| 136 |
+
ATOM 135 CG TRP A 8 4.556 -7.093 3.109 1.00 0.00 C
|
| 137 |
+
ATOM 136 CD1 TRP A 8 5.160 -6.348 4.081 1.00 0.00 C
|
| 138 |
+
ATOM 137 CD2 TRP A 8 5.092 -6.636 1.861 1.00 0.00 C
|
| 139 |
+
ATOM 138 NE1 TRP A 8 6.039 -5.458 3.514 1.00 0.00 N
|
| 140 |
+
ATOM 139 CE2 TRP A 8 6.017 -5.616 2.154 1.00 0.00 C
|
| 141 |
+
ATOM 140 CE3 TRP A 8 4.882 -6.991 0.525 1.00 0.00 C
|
| 142 |
+
ATOM 141 CZ2 TRP A 8 6.729 -4.948 1.161 1.00 0.00 C
|
| 143 |
+
ATOM 142 CZ3 TRP A 8 5.590 -6.327 -0.460 1.00 0.00 C
|
| 144 |
+
ATOM 143 CH2 TRP A 8 6.505 -5.317 -0.137 1.00 0.00 C
|
| 145 |
+
ATOM 144 H TRP A 8 1.934 -6.534 4.120 1.00 0.00 H
|
| 146 |
+
ATOM 145 HA TRP A 8 2.327 -7.506 1.772 1.00 0.00 H
|
| 147 |
+
ATOM 146 HB2 TRP A 8 3.408 -8.321 4.255 1.00 0.00 H
|
| 148 |
+
ATOM 147 HB3 TRP A 8 3.872 -9.001 2.930 1.00 0.00 H
|
| 149 |
+
ATOM 148 HD1 TRP A 8 5.000 -6.431 4.993 1.00 0.00 H
|
| 150 |
+
ATOM 149 HE1 TRP A 8 6.525 -4.893 3.944 1.00 0.00 H
|
| 151 |
+
ATOM 150 HE3 TRP A 8 4.277 -7.662 0.303 1.00 0.00 H
|
| 152 |
+
ATOM 151 HZ2 TRP A 8 7.335 -4.275 1.373 1.00 0.00 H
|
| 153 |
+
ATOM 152 HZ3 TRP A 8 5.456 -6.555 -1.352 1.00 0.00 H
|
| 154 |
+
ATOM 153 HH2 TRP A 8 6.970 -4.888 -0.819 1.00 0.00 H
|
| 155 |
+
ATOM 154 N GLU A 9 0.789 -9.553 3.687 1.00 0.00 N
|
| 156 |
+
ATOM 155 CA GLU A 9 -0.040 -10.752 3.718 1.00 0.00 C
|
| 157 |
+
ATOM 156 C GLU A 9 -1.521 -10.387 3.738 1.00 0.00 C
|
| 158 |
+
ATOM 157 O GLU A 9 -1.882 -9.211 3.677 1.00 0.00 O
|
| 159 |
+
ATOM 158 CB GLU A 9 0.307 -11.606 4.938 1.00 0.00 C
|
| 160 |
+
ATOM 159 CG GLU A 9 1.325 -12.697 4.647 1.00 0.00 C
|
| 161 |
+
ATOM 160 CD GLU A 9 2.737 -12.158 4.526 1.00 0.00 C
|
| 162 |
+
ATOM 161 OE1 GLU A 9 2.976 -11.312 3.640 1.00 0.00 O
|
| 163 |
+
ATOM 162 OE2 GLU A 9 3.604 -12.583 5.319 1.00 0.00 O
|
| 164 |
+
ATOM 163 H GLU A 9 0.884 -9.166 4.449 1.00 0.00 H
|
| 165 |
+
ATOM 164 HA GLU A 9 0.139 -11.264 2.914 1.00 0.00 H
|
| 166 |
+
ATOM 165 HB2 GLU A 9 0.652 -11.031 5.639 1.00 0.00 H
|
| 167 |
+
ATOM 166 HB3 GLU A 9 -0.504 -12.014 5.279 1.00 0.00 H
|
| 168 |
+
ATOM 167 HG2 GLU A 9 1.295 -13.360 5.354 1.00 0.00 H
|
| 169 |
+
ATOM 168 HG3 GLU A 9 1.083 -13.149 3.824 1.00 0.00 H
|
| 170 |
+
ATOM 169 N ASN A 10 -2.375 -11.401 3.826 1.00 0.00 N
|
| 171 |
+
ATOM 170 CA ASN A 10 -3.818 -11.187 3.853 1.00 0.00 C
|
| 172 |
+
ATOM 171 C ASN A 10 -4.426 -11.742 5.136 1.00 0.00 C
|
| 173 |
+
ATOM 172 O ASN A 10 -5.515 -12.315 5.124 1.00 0.00 O
|
| 174 |
+
ATOM 173 CB ASN A 10 -4.476 -11.843 2.638 1.00 0.00 C
|
| 175 |
+
ATOM 174 CG ASN A 10 -4.009 -13.270 2.429 1.00 0.00 C
|
| 176 |
+
ATOM 175 OD1 ASN A 10 -3.263 -13.561 1.494 1.00 0.00 O
|
| 177 |
+
ATOM 176 ND2 ASN A 10 -4.446 -14.170 3.303 1.00 0.00 N
|
| 178 |
+
ATOM 177 H ASN A 10 -2.137 -12.226 3.871 1.00 0.00 H
|
| 179 |
+
ATOM 178 HA ASN A 10 -3.981 -10.231 3.824 1.00 0.00 H
|
| 180 |
+
ATOM 179 HB2 ASN A 10 -5.439 -11.834 2.751 1.00 0.00 H
|
| 181 |
+
ATOM 180 HB3 ASN A 10 -4.278 -11.321 1.845 1.00 0.00 H
|
| 182 |
+
ATOM 181 HD21 ASN A 10 -4.208 -14.993 3.228 1.00 0.00 H
|
| 183 |
+
ATOM 182 HD22 ASN A 10 -4.966 -13.930 3.944 1.00 0.00 H
|
| 184 |
+
ATOM 183 N THR A 11 -3.713 -11.571 6.243 1.00 0.00 N
|
| 185 |
+
ATOM 184 CA THR A 11 -4.178 -12.055 7.536 1.00 0.00 C
|
| 186 |
+
ATOM 185 C THR A 11 -4.578 -10.898 8.442 1.00 0.00 C
|
| 187 |
+
ATOM 186 O THR A 11 -4.247 -9.744 8.174 1.00 0.00 O
|
| 188 |
+
ATOM 187 CB THR A 11 -3.090 -12.887 8.218 1.00 0.00 C
|
| 189 |
+
ATOM 188 OG1 THR A 11 -2.184 -12.053 8.919 1.00 0.00 O
|
| 190 |
+
ATOM 189 CG2 THR A 11 -2.282 -13.729 7.257 1.00 0.00 C
|
| 191 |
+
ATOM 190 H THR A 11 -2.951 -11.174 6.266 1.00 0.00 H
|
| 192 |
+
ATOM 191 HA THR A 11 -4.957 -12.611 7.381 1.00 0.00 H
|
| 193 |
+
ATOM 192 HB THR A 11 -3.566 -13.479 8.821 1.00 0.00 H
|
| 194 |
+
ATOM 193 HG1 THR A 11 -1.523 -12.506 9.171 1.00 0.00 H
|
| 195 |
+
ATOM 194 HG21 THR A 11 -1.613 -14.230 7.749 1.00 0.00 H
|
| 196 |
+
ATOM 195 HG22 THR A 11 -2.870 -14.345 6.793 1.00 0.00 H
|
| 197 |
+
ATOM 196 HG23 THR A 11 -1.844 -13.153 6.611 1.00 0.00 H
|
| 198 |
+
ATOM 197 N GLY A 12 -5.280 -11.218 9.522 1.00 0.00 N
|
| 199 |
+
ATOM 198 CA GLY A 12 -5.699 -10.197 10.461 1.00 0.00 C
|
| 200 |
+
ATOM 199 C GLY A 12 -4.603 -9.844 11.451 1.00 0.00 C
|
| 201 |
+
ATOM 200 O GLY A 12 -4.768 -8.946 12.276 1.00 0.00 O
|
| 202 |
+
ATOM 201 H GLY A 12 -5.521 -12.018 9.726 1.00 0.00 H
|
| 203 |
+
ATOM 202 HA2 GLY A 12 -5.962 -9.400 9.974 1.00 0.00 H
|
| 204 |
+
ATOM 203 HA3 GLY A 12 -6.482 -10.505 10.944 1.00 0.00 H
|
| 205 |
+
ATOM 204 N ASP A 13 -3.480 -10.556 11.368 1.00 0.00 N
|
| 206 |
+
ATOM 205 CA ASP A 13 -2.352 -10.318 12.260 1.00 0.00 C
|
| 207 |
+
ATOM 206 C ASP A 13 -1.178 -9.702 11.505 1.00 0.00 C
|
| 208 |
+
ATOM 207 O ASP A 13 -0.343 -9.018 12.097 1.00 0.00 O
|
| 209 |
+
ATOM 208 CB ASP A 13 -1.916 -11.626 12.923 1.00 0.00 C
|
| 210 |
+
ATOM 209 CG ASP A 13 -3.034 -12.273 13.717 1.00 0.00 C
|
| 211 |
+
ATOM 210 OD1 ASP A 13 -3.891 -11.535 14.247 1.00 0.00 O
|
| 212 |
+
ATOM 211 OD2 ASP A 13 -3.051 -13.518 13.810 1.00 0.00 O
|
| 213 |
+
ATOM 212 H ASP A 13 -3.353 -11.186 10.796 1.00 0.00 H
|
| 214 |
+
ATOM 213 HA ASP A 13 -2.637 -9.693 12.945 1.00 0.00 H
|
| 215 |
+
ATOM 214 HB2 ASP A 13 -1.607 -12.244 12.242 1.00 0.00 H
|
| 216 |
+
ATOM 215 HB3 ASP A 13 -1.164 -11.453 13.511 1.00 0.00 H
|
| 217 |
+
ATOM 216 N ALA A 14 -1.115 -9.954 10.196 1.00 0.00 N
|
| 218 |
+
ATOM 217 CA ALA A 14 -0.038 -9.424 9.360 1.00 0.00 C
|
| 219 |
+
ATOM 218 C ALA A 14 0.267 -7.963 9.689 1.00 0.00 C
|
| 220 |
+
ATOM 219 O ALA A 14 -0.530 -7.284 10.336 1.00 0.00 O
|
| 221 |
+
ATOM 220 CB ALA A 14 -0.397 -9.566 7.888 1.00 0.00 C
|
| 222 |
+
ATOM 221 H ALA A 14 -1.690 -10.433 9.772 1.00 0.00 H
|
| 223 |
+
ATOM 222 HA ALA A 14 0.761 -9.941 9.547 1.00 0.00 H
|
| 224 |
+
ATOM 223 HB1 ALA A 14 0.323 -9.212 7.343 1.00 0.00 H
|
| 225 |
+
ATOM 224 HB2 ALA A 14 -0.531 -10.503 7.676 1.00 0.00 H
|
| 226 |
+
ATOM 225 HB3 ALA A 14 -1.212 -9.074 7.705 1.00 0.00 H
|
| 227 |
+
ATOM 226 N GLU A 15 1.425 -7.491 9.239 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA GLU A 15 1.838 -6.117 9.484 1.00 0.00 C
|
| 229 |
+
ATOM 228 C GLU A 15 0.935 -5.141 8.741 1.00 0.00 C
|
| 230 |
+
ATOM 229 O GLU A 15 0.589 -5.356 7.580 1.00 0.00 O
|
| 231 |
+
ATOM 230 CB GLU A 15 3.292 -5.906 9.054 1.00 0.00 C
|
| 232 |
+
ATOM 231 CG GLU A 15 4.200 -7.089 9.354 1.00 0.00 C
|
| 233 |
+
ATOM 232 CD GLU A 15 5.671 -6.746 9.222 1.00 0.00 C
|
| 234 |
+
ATOM 233 OE1 GLU A 15 6.094 -5.715 9.786 1.00 0.00 O
|
| 235 |
+
ATOM 234 OE2 GLU A 15 6.400 -7.508 8.554 1.00 0.00 O
|
| 236 |
+
ATOM 235 H GLU A 15 1.989 -7.956 8.786 1.00 0.00 H
|
| 237 |
+
ATOM 236 HA GLU A 15 1.764 -5.949 10.436 1.00 0.00 H
|
| 238 |
+
ATOM 237 HB2 GLU A 15 3.315 -5.725 8.101 1.00 0.00 H
|
| 239 |
+
ATOM 238 HB3 GLU A 15 3.642 -5.119 9.501 1.00 0.00 H
|
| 240 |
+
ATOM 239 HG2 GLU A 15 4.025 -7.406 10.254 1.00 0.00 H
|
| 241 |
+
ATOM 240 HG3 GLU A 15 3.986 -7.817 8.750 1.00 0.00 H
|
| 242 |
+
ATOM 241 N LEU A 16 0.558 -4.069 9.423 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA LEU A 16 -0.307 -3.052 8.837 1.00 0.00 C
|
| 244 |
+
ATOM 243 C LEU A 16 0.461 -1.758 8.588 1.00 0.00 C
|
| 245 |
+
ATOM 244 O LEU A 16 0.803 -1.037 9.525 1.00 0.00 O
|
| 246 |
+
ATOM 245 CB LEU A 16 -1.504 -2.782 9.752 1.00 0.00 C
|
| 247 |
+
ATOM 246 CG LEU A 16 -2.854 -2.679 9.039 1.00 0.00 C
|
| 248 |
+
ATOM 247 CD1 LEU A 16 -2.887 -1.457 8.134 1.00 0.00 C
|
| 249 |
+
ATOM 248 CD2 LEU A 16 -3.137 -3.946 8.244 1.00 0.00 C
|
| 250 |
+
ATOM 249 H LEU A 16 0.794 -3.909 10.234 1.00 0.00 H
|
| 251 |
+
ATOM 250 HA LEU A 16 -0.628 -3.386 7.985 1.00 0.00 H
|
| 252 |
+
ATOM 251 HB2 LEU A 16 -1.556 -3.491 10.412 1.00 0.00 H
|
| 253 |
+
ATOM 252 HB3 LEU A 16 -1.345 -1.956 10.235 1.00 0.00 H
|
| 254 |
+
ATOM 253 HG LEU A 16 -3.548 -2.580 9.709 1.00 0.00 H
|
| 255 |
+
ATOM 254 HD11 LEU A 16 -3.748 -1.406 7.690 1.00 0.00 H
|
| 256 |
+
ATOM 255 HD12 LEU A 16 -2.750 -0.657 8.665 1.00 0.00 H
|
| 257 |
+
ATOM 256 HD13 LEU A 16 -2.184 -1.528 7.469 1.00 0.00 H
|
| 258 |
+
ATOM 257 HD21 LEU A 16 -3.995 -3.864 7.799 1.00 0.00 H
|
| 259 |
+
ATOM 258 HD22 LEU A 16 -2.441 -4.075 7.581 1.00 0.00 H
|
| 260 |
+
ATOM 259 HD23 LEU A 16 -3.156 -4.708 8.844 1.00 0.00 H
|
| 261 |
+
ATOM 260 N TYR A 17 0.728 -1.473 7.319 1.00 0.00 N
|
| 262 |
+
ATOM 261 CA TYR A 17 1.453 -0.267 6.941 1.00 0.00 C
|
| 263 |
+
ATOM 262 C TYR A 17 0.719 0.473 5.826 1.00 0.00 C
|
| 264 |
+
ATOM 263 O TYR A 17 -0.454 0.212 5.564 1.00 0.00 O
|
| 265 |
+
ATOM 264 CB TYR A 17 2.871 -0.624 6.485 1.00 0.00 C
|
| 266 |
+
ATOM 265 CG TYR A 17 3.684 -1.347 7.532 1.00 0.00 C
|
| 267 |
+
ATOM 266 CD1 TYR A 17 3.992 -0.737 8.741 1.00 0.00 C
|
| 268 |
+
ATOM 267 CD2 TYR A 17 4.151 -2.635 7.308 1.00 0.00 C
|
| 269 |
+
ATOM 268 CE1 TYR A 17 4.742 -1.392 9.698 1.00 0.00 C
|
| 270 |
+
ATOM 269 CE2 TYR A 17 4.903 -3.297 8.260 1.00 0.00 C
|
| 271 |
+
ATOM 270 CZ TYR A 17 5.195 -2.671 9.453 1.00 0.00 C
|
| 272 |
+
ATOM 271 OH TYR A 17 5.943 -3.325 10.405 1.00 0.00 O
|
| 273 |
+
ATOM 272 H TYR A 17 0.496 -1.970 6.657 1.00 0.00 H
|
| 274 |
+
ATOM 273 HA TYR A 17 1.506 0.314 7.716 1.00 0.00 H
|
| 275 |
+
ATOM 274 HB2 TYR A 17 2.816 -1.178 5.691 1.00 0.00 H
|
| 276 |
+
ATOM 275 HB3 TYR A 17 3.335 0.190 6.232 1.00 0.00 H
|
| 277 |
+
ATOM 276 HD1 TYR A 17 3.689 0.126 8.909 1.00 0.00 H
|
| 278 |
+
ATOM 277 HD2 TYR A 17 3.955 -3.059 6.504 1.00 0.00 H
|
| 279 |
+
ATOM 278 HE1 TYR A 17 4.941 -0.972 10.504 1.00 0.00 H
|
| 280 |
+
ATOM 279 HE2 TYR A 17 5.210 -4.160 8.097 1.00 0.00 H
|
| 281 |
+
ATOM 280 HH TYR A 17 5.675 -4.118 10.476 1.00 0.00 H
|
| 282 |
+
ATOM 281 N GLY A 18 1.421 1.387 5.166 1.00 0.00 N
|
| 283 |
+
ATOM 282 CA GLY A 18 0.831 2.140 4.084 1.00 0.00 C
|
| 284 |
+
ATOM 283 C GLY A 18 0.148 3.429 4.516 1.00 0.00 C
|
| 285 |
+
ATOM 284 O GLY A 18 -0.784 3.876 3.850 1.00 0.00 O
|
| 286 |
+
ATOM 285 H GLY A 18 2.242 1.582 5.334 1.00 0.00 H
|
| 287 |
+
ATOM 286 HA2 GLY A 18 1.523 2.354 3.438 1.00 0.00 H
|
| 288 |
+
ATOM 287 HA3 GLY A 18 0.182 1.579 3.630 1.00 0.00 H
|
| 289 |
+
ATOM 288 N PRO A 19 0.586 4.078 5.613 1.00 0.00 N
|
| 290 |
+
ATOM 289 CA PRO A 19 -0.018 5.331 6.062 1.00 0.00 C
|
| 291 |
+
ATOM 290 C PRO A 19 0.532 6.535 5.299 1.00 0.00 C
|
| 292 |
+
ATOM 291 O PRO A 19 0.539 7.656 5.807 1.00 0.00 O
|
| 293 |
+
ATOM 292 CB PRO A 19 0.395 5.396 7.528 1.00 0.00 C
|
| 294 |
+
ATOM 293 CG PRO A 19 1.731 4.739 7.557 1.00 0.00 C
|
| 295 |
+
ATOM 294 CD PRO A 19 1.698 3.666 6.496 1.00 0.00 C
|
| 296 |
+
ATOM 295 HA PRO A 19 -0.977 5.355 5.920 1.00 0.00 H
|
| 297 |
+
ATOM 296 HB2 PRO A 19 0.443 6.312 7.843 1.00 0.00 H
|
| 298 |
+
ATOM 297 HB3 PRO A 19 -0.240 4.934 8.097 1.00 0.00 H
|
| 299 |
+
ATOM 298 HG2 PRO A 19 2.436 5.381 7.378 1.00 0.00 H
|
| 300 |
+
ATOM 299 HG3 PRO A 19 1.910 4.357 8.430 1.00 0.00 H
|
| 301 |
+
ATOM 300 HD2 PRO A 19 2.537 3.617 6.012 1.00 0.00 H
|
| 302 |
+
ATOM 301 HD3 PRO A 19 1.541 2.789 6.881 1.00 0.00 H
|
| 303 |
+
ATOM 302 N PHE A 20 1.003 6.288 4.078 1.00 0.00 N
|
| 304 |
+
ATOM 303 CA PHE A 20 1.569 7.336 3.239 1.00 0.00 C
|
| 305 |
+
ATOM 304 C PHE A 20 0.549 7.825 2.218 1.00 0.00 C
|
| 306 |
+
ATOM 305 O PHE A 20 -0.482 7.188 2.000 1.00 0.00 O
|
| 307 |
+
ATOM 306 CB PHE A 20 2.818 6.817 2.523 1.00 0.00 C
|
| 308 |
+
ATOM 307 CG PHE A 20 3.549 5.748 3.286 1.00 0.00 C
|
| 309 |
+
ATOM 308 CD1 PHE A 20 3.177 4.418 3.166 1.00 0.00 C
|
| 310 |
+
ATOM 309 CD2 PHE A 20 4.603 6.072 4.126 1.00 0.00 C
|
| 311 |
+
ATOM 310 CE1 PHE A 20 3.845 3.432 3.867 1.00 0.00 C
|
| 312 |
+
ATOM 311 CE2 PHE A 20 5.272 5.091 4.830 1.00 0.00 C
|
| 313 |
+
ATOM 312 CZ PHE A 20 4.893 3.770 4.700 1.00 0.00 C
|
| 314 |
+
ATOM 313 H PHE A 20 1.002 5.508 3.715 1.00 0.00 H
|
| 315 |
+
ATOM 314 HA PHE A 20 1.814 8.083 3.808 1.00 0.00 H
|
| 316 |
+
ATOM 315 HB2 PHE A 20 2.562 6.467 1.655 1.00 0.00 H
|
| 317 |
+
ATOM 316 HB3 PHE A 20 3.421 7.559 2.363 1.00 0.00 H
|
| 318 |
+
ATOM 317 HD1 PHE A 20 2.470 4.187 2.608 1.00 0.00 H
|
| 319 |
+
ATOM 318 HD2 PHE A 20 4.862 6.961 4.216 1.00 0.00 H
|
| 320 |
+
ATOM 319 HE1 PHE A 20 3.589 2.542 3.778 1.00 0.00 H
|
| 321 |
+
ATOM 320 HE2 PHE A 20 5.977 5.320 5.391 1.00 0.00 H
|
| 322 |
+
ATOM 321 HZ PHE A 20 5.343 3.108 5.173 1.00 0.00 H
|
| 323 |
+
ATOM 322 N THR A 21 0.846 8.958 1.593 1.00 0.00 N
|
| 324 |
+
ATOM 323 CA THR A 21 -0.044 9.532 0.591 1.00 0.00 C
|
| 325 |
+
ATOM 324 C THR A 21 -0.071 8.672 -0.665 1.00 0.00 C
|
| 326 |
+
ATOM 325 O THR A 21 0.917 8.018 -1.000 1.00 0.00 O
|
| 327 |
+
ATOM 326 CB THR A 21 0.404 10.952 0.238 1.00 0.00 C
|
| 328 |
+
ATOM 327 OG1 THR A 21 1.796 10.990 -0.019 1.00 0.00 O
|
| 329 |
+
ATOM 328 CG2 THR A 21 0.111 11.961 1.328 1.00 0.00 C
|
| 330 |
+
ATOM 329 H THR A 21 1.562 9.412 1.735 1.00 0.00 H
|
| 331 |
+
ATOM 330 HA THR A 21 -0.939 9.563 0.963 1.00 0.00 H
|
| 332 |
+
ATOM 331 HB THR A 21 -0.106 11.193 -0.551 1.00 0.00 H
|
| 333 |
+
ATOM 332 HG1 THR A 21 2.055 10.232 -0.272 1.00 0.00 H
|
| 334 |
+
ATOM 333 HG21 THR A 21 0.416 12.838 1.048 1.00 0.00 H
|
| 335 |
+
ATOM 334 HG22 THR A 21 -0.844 11.989 1.495 1.00 0.00 H
|
| 336 |
+
ATOM 335 HG23 THR A 21 0.573 11.703 2.141 1.00 0.00 H
|
| 337 |
+
ATOM 336 N SER A 22 -1.205 8.682 -1.364 1.00 0.00 N
|
| 338 |
+
ATOM 337 CA SER A 22 -1.351 7.907 -2.594 1.00 0.00 C
|
| 339 |
+
ATOM 338 C SER A 22 -0.136 8.112 -3.491 1.00 0.00 C
|
| 340 |
+
ATOM 339 O SER A 22 0.258 7.220 -4.243 1.00 0.00 O
|
| 341 |
+
ATOM 340 CB SER A 22 -2.627 8.318 -3.335 1.00 0.00 C
|
| 342 |
+
ATOM 341 OG SER A 22 -3.512 7.220 -3.475 1.00 0.00 O
|
| 343 |
+
ATOM 342 H SER A 22 -1.903 9.132 -1.142 1.00 0.00 H
|
| 344 |
+
ATOM 343 HA SER A 22 -1.416 6.967 -2.362 1.00 0.00 H
|
| 345 |
+
ATOM 344 HB2 SER A 22 -3.069 9.034 -2.852 1.00 0.00 H
|
| 346 |
+
ATOM 345 HB3 SER A 22 -2.398 8.666 -4.211 1.00 0.00 H
|
| 347 |
+
ATOM 346 HG SER A 22 -3.962 7.131 -2.771 1.00 0.00 H
|
| 348 |
+
ATOM 347 N ALA A 23 0.459 9.294 -3.387 1.00 0.00 N
|
| 349 |
+
ATOM 348 CA ALA A 23 1.639 9.635 -4.164 1.00 0.00 C
|
| 350 |
+
ATOM 349 C ALA A 23 2.803 8.721 -3.798 1.00 0.00 C
|
| 351 |
+
ATOM 350 O ALA A 23 3.451 8.139 -4.669 1.00 0.00 O
|
| 352 |
+
ATOM 351 CB ALA A 23 2.010 11.088 -3.923 1.00 0.00 C
|
| 353 |
+
ATOM 352 H ALA A 23 0.189 9.920 -2.863 1.00 0.00 H
|
| 354 |
+
ATOM 353 HA ALA A 23 1.441 9.511 -5.106 1.00 0.00 H
|
| 355 |
+
ATOM 354 HB1 ALA A 23 2.798 11.312 -4.443 1.00 0.00 H
|
| 356 |
+
ATOM 355 HB2 ALA A 23 1.273 11.659 -4.191 1.00 0.00 H
|
| 357 |
+
ATOM 356 HB3 ALA A 23 2.196 11.223 -2.981 1.00 0.00 H
|
| 358 |
+
ATOM 357 N GLN A 24 3.061 8.599 -2.500 1.00 0.00 N
|
| 359 |
+
ATOM 358 CA GLN A 24 4.143 7.756 -2.010 1.00 0.00 C
|
| 360 |
+
ATOM 359 C GLN A 24 3.862 6.289 -2.305 1.00 0.00 C
|
| 361 |
+
ATOM 360 O GLN A 24 4.770 5.519 -2.619 1.00 0.00 O
|
| 362 |
+
ATOM 361 CB GLN A 24 4.338 7.960 -0.507 1.00 0.00 C
|
| 363 |
+
ATOM 362 CG GLN A 24 5.633 7.364 0.021 1.00 0.00 C
|
| 364 |
+
ATOM 363 CD GLN A 24 6.811 8.307 -0.125 1.00 0.00 C
|
| 365 |
+
ATOM 364 OE1 GLN A 24 6.671 9.522 0.010 1.00 0.00 O
|
| 366 |
+
ATOM 365 NE2 GLN A 24 7.983 7.747 -0.404 1.00 0.00 N
|
| 367 |
+
ATOM 366 H GLN A 24 2.616 9.000 -1.883 1.00 0.00 H
|
| 368 |
+
ATOM 367 HA GLN A 24 4.957 8.012 -2.471 1.00 0.00 H
|
| 369 |
+
ATOM 368 HB2 GLN A 24 4.324 8.910 -0.312 1.00 0.00 H
|
| 370 |
+
ATOM 369 HB3 GLN A 24 3.590 7.562 -0.034 1.00 0.00 H
|
| 371 |
+
ATOM 370 HG2 GLN A 24 5.521 7.134 0.957 1.00 0.00 H
|
| 372 |
+
ATOM 371 HG3 GLN A 24 5.823 6.539 -0.453 1.00 0.00 H
|
| 373 |
+
ATOM 372 HE21 GLN A 24 8.042 6.893 -0.491 1.00 0.00 H
|
| 374 |
+
ATOM 373 HE22 GLN A 24 8.683 8.238 -0.497 1.00 0.00 H
|
| 375 |
+
ATOM 374 N MET A 25 2.595 5.914 -2.205 1.00 0.00 N
|
| 376 |
+
ATOM 375 CA MET A 25 2.181 4.541 -2.464 1.00 0.00 C
|
| 377 |
+
ATOM 376 C MET A 25 2.368 4.195 -3.936 1.00 0.00 C
|
| 378 |
+
ATOM 377 O MET A 25 2.873 3.124 -4.275 1.00 0.00 O
|
| 379 |
+
ATOM 378 CB MET A 25 0.721 4.337 -2.058 1.00 0.00 C
|
| 380 |
+
ATOM 379 CG MET A 25 0.525 4.142 -0.564 1.00 0.00 C
|
| 381 |
+
ATOM 380 SD MET A 25 1.430 2.722 0.080 1.00 0.00 S
|
| 382 |
+
ATOM 381 CE MET A 25 1.005 1.470 -1.129 1.00 0.00 C
|
| 383 |
+
ATOM 382 H MET A 25 1.953 6.443 -1.987 1.00 0.00 H
|
| 384 |
+
ATOM 383 HA MET A 25 2.738 3.950 -1.933 1.00 0.00 H
|
| 385 |
+
ATOM 384 HB2 MET A 25 0.203 5.105 -2.347 1.00 0.00 H
|
| 386 |
+
ATOM 385 HB3 MET A 25 0.368 3.564 -2.526 1.00 0.00 H
|
| 387 |
+
ATOM 386 HG2 MET A 25 0.812 4.942 -0.097 1.00 0.00 H
|
| 388 |
+
ATOM 387 HG3 MET A 25 -0.420 4.029 -0.378 1.00 0.00 H
|
| 389 |
+
ATOM 388 HE1 MET A 25 1.438 0.634 -0.895 1.00 0.00 H
|
| 390 |
+
ATOM 389 HE2 MET A 25 0.043 1.344 -1.140 1.00 0.00 H
|
| 391 |
+
ATOM 390 HE3 MET A 25 1.303 1.753 -2.007 1.00 0.00 H
|
| 392 |
+
ATOM 391 N GLN A 26 1.964 5.113 -4.809 1.00 0.00 N
|
| 393 |
+
ATOM 392 CA GLN A 26 2.094 4.909 -6.246 1.00 0.00 C
|
| 394 |
+
ATOM 393 C GLN A 26 3.551 4.661 -6.621 1.00 0.00 C
|
| 395 |
+
ATOM 394 O GLN A 26 3.849 3.836 -7.482 1.00 0.00 O
|
| 396 |
+
ATOM 395 CB GLN A 26 1.552 6.123 -7.005 1.00 0.00 C
|
| 397 |
+
ATOM 396 CG GLN A 26 0.290 5.830 -7.800 1.00 0.00 C
|
| 398 |
+
ATOM 397 CD GLN A 26 0.559 4.980 -9.027 1.00 0.00 C
|
| 399 |
+
ATOM 398 OE1 GLN A 26 1.280 5.391 -9.936 1.00 0.00 O
|
| 400 |
+
ATOM 399 NE2 GLN A 26 -0.020 3.785 -9.057 1.00 0.00 N
|
| 401 |
+
ATOM 400 H GLN A 26 1.610 5.865 -4.587 1.00 0.00 H
|
| 402 |
+
ATOM 401 HA GLN A 26 1.575 4.128 -6.494 1.00 0.00 H
|
| 403 |
+
ATOM 402 HB2 GLN A 26 1.369 6.835 -6.372 1.00 0.00 H
|
| 404 |
+
ATOM 403 HB3 GLN A 26 2.237 6.450 -7.609 1.00 0.00 H
|
| 405 |
+
ATOM 404 HG2 GLN A 26 -0.350 5.376 -7.230 1.00 0.00 H
|
| 406 |
+
ATOM 405 HG3 GLN A 26 -0.118 6.667 -8.073 1.00 0.00 H
|
| 407 |
+
ATOM 406 HE21 GLN A 26 -0.518 3.532 -8.403 1.00 0.00 H
|
| 408 |
+
ATOM 407 HE22 GLN A 26 0.103 3.265 -9.731 1.00 0.00 H
|
| 409 |
+
ATOM 408 N THR A 27 4.455 5.381 -5.963 1.00 0.00 N
|
| 410 |
+
ATOM 409 CA THR A 27 5.882 5.237 -6.222 1.00 0.00 C
|
| 411 |
+
ATOM 410 C THR A 27 6.345 3.813 -5.929 1.00 0.00 C
|
| 412 |
+
ATOM 411 O THR A 27 6.883 3.133 -6.802 1.00 0.00 O
|
| 413 |
+
ATOM 412 CB THR A 27 6.679 6.231 -5.377 1.00 0.00 C
|
| 414 |
+
ATOM 413 OG1 THR A 27 6.259 7.559 -5.634 1.00 0.00 O
|
| 415 |
+
ATOM 414 CG2 THR A 27 8.171 6.167 -5.625 1.00 0.00 C
|
| 416 |
+
ATOM 415 H THR A 27 4.260 5.962 -5.359 1.00 0.00 H
|
| 417 |
+
ATOM 416 HA THR A 27 6.039 5.425 -7.161 1.00 0.00 H
|
| 418 |
+
ATOM 417 HB THR A 27 6.507 5.980 -4.456 1.00 0.00 H
|
| 419 |
+
ATOM 418 HG1 THR A 27 5.492 7.678 -5.313 1.00 0.00 H
|
| 420 |
+
ATOM 419 HG21 THR A 27 8.621 6.817 -5.063 1.00 0.00 H
|
| 421 |
+
ATOM 420 HG22 THR A 27 8.496 5.278 -5.414 1.00 0.00 H
|
| 422 |
+
ATOM 421 HG23 THR A 27 8.353 6.365 -6.557 1.00 0.00 H
|
| 423 |
+
ATOM 422 N TRP A 28 6.129 3.369 -4.694 1.00 0.00 N
|
| 424 |
+
ATOM 423 CA TRP A 28 6.521 2.027 -4.283 1.00 0.00 C
|
| 425 |
+
ATOM 424 C TRP A 28 5.778 0.968 -5.093 1.00 0.00 C
|
| 426 |
+
ATOM 425 O TRP A 28 6.374 -0.003 -5.559 1.00 0.00 O
|
| 427 |
+
ATOM 426 CB TRP A 28 6.241 1.832 -2.794 1.00 0.00 C
|
| 428 |
+
ATOM 427 CG TRP A 28 7.210 2.551 -1.905 1.00 0.00 C
|
| 429 |
+
ATOM 428 CD1 TRP A 28 8.571 2.572 -2.021 1.00 0.00 C
|
| 430 |
+
ATOM 429 CD2 TRP A 28 6.891 3.353 -0.763 1.00 0.00 C
|
| 431 |
+
ATOM 430 NE1 TRP A 28 9.117 3.340 -1.019 1.00 0.00 N
|
| 432 |
+
ATOM 431 CE2 TRP A 28 8.105 3.829 -0.234 1.00 0.00 C
|
| 433 |
+
ATOM 432 CE3 TRP A 28 5.695 3.715 -0.138 1.00 0.00 C
|
| 434 |
+
ATOM 433 CZ2 TRP A 28 8.156 4.648 0.892 1.00 0.00 C
|
| 435 |
+
ATOM 434 CZ3 TRP A 28 5.747 4.527 0.979 1.00 0.00 C
|
| 436 |
+
ATOM 435 CH2 TRP A 28 6.970 4.987 1.483 1.00 0.00 C
|
| 437 |
+
ATOM 436 H TRP A 28 5.754 3.834 -4.076 1.00 0.00 H
|
| 438 |
+
ATOM 437 HA TRP A 28 7.472 1.926 -4.447 1.00 0.00 H
|
| 439 |
+
ATOM 438 HB2 TRP A 28 5.343 2.141 -2.598 1.00 0.00 H
|
| 440 |
+
ATOM 439 HB3 TRP A 28 6.266 0.884 -2.589 1.00 0.00 H
|
| 441 |
+
ATOM 440 HD1 TRP A 28 9.057 2.132 -2.681 1.00 0.00 H
|
| 442 |
+
ATOM 441 HE1 TRP A 28 9.956 3.489 -0.904 1.00 0.00 H
|
| 443 |
+
ATOM 442 HE3 TRP A 28 4.879 3.415 -0.468 1.00 0.00 H
|
| 444 |
+
ATOM 443 HZ2 TRP A 28 8.967 4.953 1.230 1.00 0.00 H
|
| 445 |
+
ATOM 444 HZ3 TRP A 28 4.957 4.772 1.403 1.00 0.00 H
|
| 446 |
+
ATOM 445 HH2 TRP A 28 6.976 5.534 2.235 1.00 0.00 H
|
| 447 |
+
ATOM 446 N VAL A 29 4.474 1.163 -5.251 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA VAL A 29 3.644 0.227 -5.999 1.00 0.00 C
|
| 449 |
+
ATOM 448 C VAL A 29 4.029 0.203 -7.476 1.00 0.00 C
|
| 450 |
+
ATOM 449 O VAL A 29 3.965 -0.840 -8.126 1.00 0.00 O
|
| 451 |
+
ATOM 450 CB VAL A 29 2.149 0.584 -5.867 1.00 0.00 C
|
| 452 |
+
ATOM 451 CG1 VAL A 29 1.285 -0.405 -6.633 1.00 0.00 C
|
| 453 |
+
ATOM 452 CG2 VAL A 29 1.741 0.631 -4.402 1.00 0.00 C
|
| 454 |
+
ATOM 453 H VAL A 29 4.047 1.837 -4.930 1.00 0.00 H
|
| 455 |
+
ATOM 454 HA VAL A 29 3.795 -0.653 -5.621 1.00 0.00 H
|
| 456 |
+
ATOM 455 HB VAL A 29 2.012 1.463 -6.253 1.00 0.00 H
|
| 457 |
+
ATOM 456 HG11 VAL A 29 0.351 -0.162 -6.536 1.00 0.00 H
|
| 458 |
+
ATOM 457 HG12 VAL A 29 1.528 -0.387 -7.572 1.00 0.00 H
|
| 459 |
+
ATOM 458 HG13 VAL A 29 1.424 -1.298 -6.280 1.00 0.00 H
|
| 460 |
+
ATOM 459 HG21 VAL A 29 0.800 0.856 -4.335 1.00 0.00 H
|
| 461 |
+
ATOM 460 HG22 VAL A 29 1.895 -0.236 -3.995 1.00 0.00 H
|
| 462 |
+
ATOM 461 HG23 VAL A 29 2.267 1.303 -3.941 1.00 0.00 H
|
| 463 |
+
ATOM 462 N SER A 30 4.423 1.359 -7.999 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA SER A 30 4.813 1.468 -9.402 1.00 0.00 C
|
| 465 |
+
ATOM 464 C SER A 30 6.299 1.176 -9.588 1.00 0.00 C
|
| 466 |
+
ATOM 465 O SER A 30 6.705 0.604 -10.600 1.00 0.00 O
|
| 467 |
+
ATOM 466 CB SER A 30 4.488 2.865 -9.937 1.00 0.00 C
|
| 468 |
+
ATOM 467 OG SER A 30 3.107 3.153 -9.805 1.00 0.00 O
|
| 469 |
+
ATOM 468 H SER A 30 4.472 2.095 -7.557 1.00 0.00 H
|
| 470 |
+
ATOM 469 HA SER A 30 4.308 0.808 -9.902 1.00 0.00 H
|
| 471 |
+
ATOM 470 HB2 SER A 30 5.007 3.528 -9.455 1.00 0.00 H
|
| 472 |
+
ATOM 471 HB3 SER A 30 4.746 2.925 -10.870 1.00 0.00 H
|
| 473 |
+
ATOM 472 HG SER A 30 2.989 3.664 -9.149 1.00 0.00 H
|
| 474 |
+
ATOM 473 N GLU A 31 7.108 1.575 -8.610 1.00 0.00 N
|
| 475 |
+
ATOM 474 CA GLU A 31 8.551 1.356 -8.674 1.00 0.00 C
|
| 476 |
+
ATOM 475 C GLU A 31 8.874 -0.122 -8.878 1.00 0.00 C
|
| 477 |
+
ATOM 476 O GLU A 31 9.890 -0.467 -9.480 1.00 0.00 O
|
| 478 |
+
ATOM 477 CB GLU A 31 9.224 1.863 -7.396 1.00 0.00 C
|
| 479 |
+
ATOM 478 CG GLU A 31 9.559 3.345 -7.433 1.00 0.00 C
|
| 480 |
+
ATOM 479 CD GLU A 31 10.833 3.637 -8.200 1.00 0.00 C
|
| 481 |
+
ATOM 480 OE1 GLU A 31 10.883 3.327 -9.409 1.00 0.00 O
|
| 482 |
+
ATOM 481 OE2 GLU A 31 11.782 4.176 -7.592 1.00 0.00 O
|
| 483 |
+
ATOM 482 H GLU A 31 6.840 1.976 -7.898 1.00 0.00 H
|
| 484 |
+
ATOM 483 HA GLU A 31 8.894 1.852 -9.433 1.00 0.00 H
|
| 485 |
+
ATOM 484 HB2 GLU A 31 8.640 1.690 -6.641 1.00 0.00 H
|
| 486 |
+
ATOM 485 HB3 GLU A 31 10.039 1.358 -7.246 1.00 0.00 H
|
| 487 |
+
ATOM 486 HG2 GLU A 31 8.823 3.829 -7.839 1.00 0.00 H
|
| 488 |
+
ATOM 487 HG3 GLU A 31 9.649 3.675 -6.525 1.00 0.00 H
|
| 489 |
+
ATOM 488 N GLY A 32 8.005 -0.989 -8.369 1.00 0.00 N
|
| 490 |
+
ATOM 489 CA GLY A 32 8.219 -2.418 -8.506 1.00 0.00 C
|
| 491 |
+
ATOM 490 C GLY A 32 8.492 -3.102 -7.178 1.00 0.00 C
|
| 492 |
+
ATOM 491 O GLY A 32 8.740 -4.307 -7.135 1.00 0.00 O
|
| 493 |
+
ATOM 492 H GLY A 32 7.290 -0.769 -7.944 1.00 0.00 H
|
| 494 |
+
ATOM 493 HA2 GLY A 32 7.438 -2.820 -8.917 1.00 0.00 H
|
| 495 |
+
ATOM 494 HA3 GLY A 32 8.966 -2.573 -9.105 1.00 0.00 H
|
| 496 |
+
ATOM 495 N TYR A 33 8.446 -2.334 -6.091 1.00 0.00 N
|
| 497 |
+
ATOM 496 CA TYR A 33 8.690 -2.878 -4.759 1.00 0.00 C
|
| 498 |
+
ATOM 497 C TYR A 33 7.757 -4.051 -4.473 1.00 0.00 C
|
| 499 |
+
ATOM 498 O TYR A 33 8.135 -5.008 -3.797 1.00 0.00 O
|
| 500 |
+
ATOM 499 CB TYR A 33 8.505 -1.788 -3.701 1.00 0.00 C
|
| 501 |
+
ATOM 500 CG TYR A 33 9.786 -1.408 -2.994 1.00 0.00 C
|
| 502 |
+
ATOM 501 CD1 TYR A 33 10.275 -2.172 -1.942 1.00 0.00 C
|
| 503 |
+
ATOM 502 CD2 TYR A 33 10.506 -0.283 -3.377 1.00 0.00 C
|
| 504 |
+
ATOM 503 CE1 TYR A 33 11.445 -1.828 -1.293 1.00 0.00 C
|
| 505 |
+
ATOM 504 CE2 TYR A 33 11.677 0.068 -2.733 1.00 0.00 C
|
| 506 |
+
ATOM 505 CZ TYR A 33 12.143 -0.707 -1.692 1.00 0.00 C
|
| 507 |
+
ATOM 506 OH TYR A 33 13.308 -0.360 -1.048 1.00 0.00 O
|
| 508 |
+
ATOM 507 H TYR A 33 8.274 -1.491 -6.105 1.00 0.00 H
|
| 509 |
+
ATOM 508 HA TYR A 33 9.604 -3.200 -4.725 1.00 0.00 H
|
| 510 |
+
ATOM 509 HB2 TYR A 33 8.131 -0.999 -4.123 1.00 0.00 H
|
| 511 |
+
ATOM 510 HB3 TYR A 33 7.859 -2.092 -3.044 1.00 0.00 H
|
| 512 |
+
ATOM 511 HD1 TYR A 33 9.807 -2.928 -1.670 1.00 0.00 H
|
| 513 |
+
ATOM 512 HD2 TYR A 33 10.195 0.242 -4.078 1.00 0.00 H
|
| 514 |
+
ATOM 513 HE1 TYR A 33 11.761 -2.350 -0.591 1.00 0.00 H
|
| 515 |
+
ATOM 514 HE2 TYR A 33 12.149 0.824 -3.000 1.00 0.00 H
|
| 516 |
+
ATOM 515 HH TYR A 33 13.623 0.338 -1.394 1.00 0.00 H
|
| 517 |
+
ATOM 516 N PHE A 34 6.538 -3.970 -4.994 1.00 0.00 N
|
| 518 |
+
ATOM 517 CA PHE A 34 5.550 -5.025 -4.798 1.00 0.00 C
|
| 519 |
+
ATOM 518 C PHE A 34 5.325 -5.798 -6.095 1.00 0.00 C
|
| 520 |
+
ATOM 519 O PHE A 34 4.362 -5.544 -6.820 1.00 0.00 O
|
| 521 |
+
ATOM 520 CB PHE A 34 4.224 -4.438 -4.302 1.00 0.00 C
|
| 522 |
+
ATOM 521 CG PHE A 34 4.382 -3.281 -3.353 1.00 0.00 C
|
| 523 |
+
ATOM 522 CD1 PHE A 34 5.472 -3.205 -2.498 1.00 0.00 C
|
| 524 |
+
ATOM 523 CD2 PHE A 34 3.437 -2.267 -3.316 1.00 0.00 C
|
| 525 |
+
ATOM 524 CE1 PHE A 34 5.616 -2.142 -1.628 1.00 0.00 C
|
| 526 |
+
ATOM 525 CE2 PHE A 34 3.577 -1.201 -2.448 1.00 0.00 C
|
| 527 |
+
ATOM 526 CZ PHE A 34 4.667 -1.138 -1.603 1.00 0.00 C
|
| 528 |
+
ATOM 527 H PHE A 34 6.261 -3.308 -5.468 1.00 0.00 H
|
| 529 |
+
ATOM 528 HA PHE A 34 5.891 -5.636 -4.126 1.00 0.00 H
|
| 530 |
+
ATOM 529 HB2 PHE A 34 3.703 -4.148 -5.067 1.00 0.00 H
|
| 531 |
+
ATOM 530 HB3 PHE A 34 3.716 -5.138 -3.862 1.00 0.00 H
|
| 532 |
+
ATOM 531 HD1 PHE A 34 6.114 -3.878 -2.511 1.00 0.00 H
|
| 533 |
+
ATOM 532 HD2 PHE A 34 2.700 -2.305 -3.882 1.00 0.00 H
|
| 534 |
+
ATOM 533 HE1 PHE A 34 6.351 -2.102 -1.060 1.00 0.00 H
|
| 535 |
+
ATOM 534 HE2 PHE A 34 2.937 -0.526 -2.433 1.00 0.00 H
|
| 536 |
+
ATOM 535 HZ PHE A 34 4.762 -0.421 -1.018 1.00 0.00 H
|
| 537 |
+
ATOM 536 N PRO A 35 6.217 -6.752 -6.408 1.00 0.00 N
|
| 538 |
+
ATOM 537 CA PRO A 35 6.116 -7.562 -7.626 1.00 0.00 C
|
| 539 |
+
ATOM 538 C PRO A 35 4.911 -8.498 -7.607 1.00 0.00 C
|
| 540 |
+
ATOM 539 O PRO A 35 4.499 -9.014 -8.646 1.00 0.00 O
|
| 541 |
+
ATOM 540 CB PRO A 35 7.418 -8.367 -7.634 1.00 0.00 C
|
| 542 |
+
ATOM 541 CG PRO A 35 7.846 -8.414 -6.208 1.00 0.00 C
|
| 543 |
+
ATOM 542 CD PRO A 35 7.396 -7.115 -5.599 1.00 0.00 C
|
| 544 |
+
ATOM 543 HA PRO A 35 5.994 -7.010 -8.414 1.00 0.00 H
|
| 545 |
+
ATOM 544 HB2 PRO A 35 7.278 -9.259 -7.989 1.00 0.00 H
|
| 546 |
+
ATOM 545 HB3 PRO A 35 8.091 -7.943 -8.189 1.00 0.00 H
|
| 547 |
+
ATOM 546 HG2 PRO A 35 7.446 -9.170 -5.750 1.00 0.00 H
|
| 548 |
+
ATOM 547 HG3 PRO A 35 8.808 -8.516 -6.137 1.00 0.00 H
|
| 549 |
+
ATOM 548 HD2 PRO A 35 7.169 -7.219 -4.662 1.00 0.00 H
|
| 550 |
+
ATOM 549 HD3 PRO A 35 8.088 -6.437 -5.650 1.00 0.00 H
|
| 551 |
+
ATOM 550 N ASP A 36 4.352 -8.720 -6.420 1.00 0.00 N
|
| 552 |
+
ATOM 551 CA ASP A 36 3.200 -9.597 -6.272 1.00 0.00 C
|
| 553 |
+
ATOM 552 C ASP A 36 1.969 -8.822 -5.800 1.00 0.00 C
|
| 554 |
+
ATOM 553 O ASP A 36 0.863 -9.363 -5.768 1.00 0.00 O
|
| 555 |
+
ATOM 554 CB ASP A 36 3.524 -10.717 -5.282 1.00 0.00 C
|
| 556 |
+
ATOM 555 CG ASP A 36 2.349 -11.646 -5.045 1.00 0.00 C
|
| 557 |
+
ATOM 556 OD1 ASP A 36 1.792 -12.163 -6.037 1.00 0.00 O
|
| 558 |
+
ATOM 557 OD2 ASP A 36 1.985 -11.857 -3.870 1.00 0.00 O
|
| 559 |
+
ATOM 558 H ASP A 36 4.629 -8.369 -5.685 1.00 0.00 H
|
| 560 |
+
ATOM 559 HA ASP A 36 2.998 -9.980 -7.140 1.00 0.00 H
|
| 561 |
+
ATOM 560 HB2 ASP A 36 4.276 -11.231 -5.616 1.00 0.00 H
|
| 562 |
+
ATOM 561 HB3 ASP A 36 3.799 -10.327 -4.437 1.00 0.00 H
|
| 563 |
+
ATOM 562 N GLY A 37 2.164 -7.558 -5.430 1.00 0.00 N
|
| 564 |
+
ATOM 563 CA GLY A 37 1.059 -6.748 -4.960 1.00 0.00 C
|
| 565 |
+
ATOM 564 C GLY A 37 0.885 -6.842 -3.460 1.00 0.00 C
|
| 566 |
+
ATOM 565 O GLY A 37 1.346 -7.796 -2.834 1.00 0.00 O
|
| 567 |
+
ATOM 566 H GLY A 37 2.925 -7.158 -5.445 1.00 0.00 H
|
| 568 |
+
ATOM 567 HA2 GLY A 37 1.208 -5.823 -5.210 1.00 0.00 H
|
| 569 |
+
ATOM 568 HA3 GLY A 37 0.242 -7.032 -5.398 1.00 0.00 H
|
| 570 |
+
ATOM 569 N VAL A 38 0.221 -5.851 -2.880 1.00 0.00 N
|
| 571 |
+
ATOM 570 CA VAL A 38 -0.006 -5.831 -1.443 1.00 0.00 C
|
| 572 |
+
ATOM 571 C VAL A 38 -1.455 -5.504 -1.113 1.00 0.00 C
|
| 573 |
+
ATOM 572 O VAL A 38 -2.186 -4.960 -1.940 1.00 0.00 O
|
| 574 |
+
ATOM 573 CB VAL A 38 0.913 -4.813 -0.742 1.00 0.00 C
|
| 575 |
+
ATOM 574 CG1 VAL A 38 2.346 -5.319 -0.721 1.00 0.00 C
|
| 576 |
+
ATOM 575 CG2 VAL A 38 0.833 -3.457 -1.425 1.00 0.00 C
|
| 577 |
+
ATOM 576 H VAL A 38 -0.107 -5.178 -3.303 1.00 0.00 H
|
| 578 |
+
ATOM 577 HA VAL A 38 0.200 -6.721 -1.117 1.00 0.00 H
|
| 579 |
+
ATOM 578 HB VAL A 38 0.611 -4.708 0.174 1.00 0.00 H
|
| 580 |
+
ATOM 579 HG11 VAL A 38 2.913 -4.669 -0.277 1.00 0.00 H
|
| 581 |
+
ATOM 580 HG12 VAL A 38 2.385 -6.161 -0.242 1.00 0.00 H
|
| 582 |
+
ATOM 581 HG13 VAL A 38 2.656 -5.450 -1.631 1.00 0.00 H
|
| 583 |
+
ATOM 582 HG21 VAL A 38 1.417 -2.830 -0.970 1.00 0.00 H
|
| 584 |
+
ATOM 583 HG22 VAL A 38 1.110 -3.544 -2.350 1.00 0.00 H
|
| 585 |
+
ATOM 584 HG23 VAL A 38 -0.080 -3.130 -1.391 1.00 0.00 H
|
| 586 |
+
ATOM 585 N TYR A 39 -1.861 -5.838 0.106 1.00 0.00 N
|
| 587 |
+
ATOM 586 CA TYR A 39 -3.219 -5.581 0.557 1.00 0.00 C
|
| 588 |
+
ATOM 587 C TYR A 39 -3.442 -4.085 0.747 1.00 0.00 C
|
| 589 |
+
ATOM 588 O TYR A 39 -3.294 -3.561 1.850 1.00 0.00 O
|
| 590 |
+
ATOM 589 CB TYR A 39 -3.480 -6.329 1.865 1.00 0.00 C
|
| 591 |
+
ATOM 590 CG TYR A 39 -4.547 -7.393 1.752 1.00 0.00 C
|
| 592 |
+
ATOM 591 CD1 TYR A 39 -4.565 -8.273 0.679 1.00 0.00 C
|
| 593 |
+
ATOM 592 CD2 TYR A 39 -5.535 -7.516 2.720 1.00 0.00 C
|
| 594 |
+
ATOM 593 CE1 TYR A 39 -5.540 -9.248 0.572 1.00 0.00 C
|
| 595 |
+
ATOM 594 CE2 TYR A 39 -6.512 -8.488 2.622 1.00 0.00 C
|
| 596 |
+
ATOM 595 CZ TYR A 39 -6.510 -9.351 1.546 1.00 0.00 C
|
| 597 |
+
ATOM 596 OH TYR A 39 -7.483 -10.319 1.444 1.00 0.00 O
|
| 598 |
+
ATOM 597 H TYR A 39 -1.359 -6.218 0.691 1.00 0.00 H
|
| 599 |
+
ATOM 598 HA TYR A 39 -3.840 -5.898 -0.117 1.00 0.00 H
|
| 600 |
+
ATOM 599 HB2 TYR A 39 -2.654 -6.741 2.164 1.00 0.00 H
|
| 601 |
+
ATOM 600 HB3 TYR A 39 -3.742 -5.691 2.547 1.00 0.00 H
|
| 602 |
+
ATOM 601 HD1 TYR A 39 -3.911 -8.206 0.021 1.00 0.00 H
|
| 603 |
+
ATOM 602 HD2 TYR A 39 -5.539 -6.935 3.446 1.00 0.00 H
|
| 604 |
+
ATOM 603 HE1 TYR A 39 -5.541 -9.831 -0.153 1.00 0.00 H
|
| 605 |
+
ATOM 604 HE2 TYR A 39 -7.167 -8.560 3.278 1.00 0.00 H
|
| 606 |
+
ATOM 605 HH TYR A 39 -7.345 -10.784 0.759 1.00 0.00 H
|
| 607 |
+
ATOM 606 N CYS A 40 -3.788 -3.402 -0.339 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA CYS A 40 -4.014 -1.963 -0.296 1.00 0.00 C
|
| 609 |
+
ATOM 608 C CYS A 40 -5.425 -1.634 0.175 1.00 0.00 C
|
| 610 |
+
ATOM 609 O CYS A 40 -6.381 -2.341 -0.143 1.00 0.00 O
|
| 611 |
+
ATOM 610 CB CYS A 40 -3.769 -1.346 -1.672 1.00 0.00 C
|
| 612 |
+
ATOM 611 SG CYS A 40 -2.069 -0.793 -1.941 1.00 0.00 S
|
| 613 |
+
ATOM 612 H CYS A 40 -3.898 -3.756 -1.115 1.00 0.00 H
|
| 614 |
+
ATOM 613 HA CYS A 40 -3.387 -1.586 0.341 1.00 0.00 H
|
| 615 |
+
ATOM 614 HB2 CYS A 40 -3.999 -1.997 -2.353 1.00 0.00 H
|
| 616 |
+
ATOM 615 HB3 CYS A 40 -4.367 -0.591 -1.788 1.00 0.00 H
|
| 617 |
+
ATOM 616 HG CYS A 40 -2.058 0.392 -2.129 1.00 0.00 H
|
| 618 |
+
ATOM 617 N ARG A 41 -5.543 -0.551 0.934 1.00 0.00 N
|
| 619 |
+
ATOM 618 CA ARG A 41 -6.826 -0.112 1.454 1.00 0.00 C
|
| 620 |
+
ATOM 619 C ARG A 41 -6.697 1.272 2.084 1.00 0.00 C
|
| 621 |
+
ATOM 620 O ARG A 41 -5.734 1.550 2.800 1.00 0.00 O
|
| 622 |
+
ATOM 621 CB ARG A 41 -7.351 -1.124 2.478 1.00 0.00 C
|
| 623 |
+
ATOM 622 CG ARG A 41 -8.300 -0.531 3.508 1.00 0.00 C
|
| 624 |
+
ATOM 623 CD ARG A 41 -9.400 -1.508 3.891 1.00 0.00 C
|
| 625 |
+
ATOM 624 NE ARG A 41 -10.726 -0.993 3.562 1.00 0.00 N
|
| 626 |
+
ATOM 625 CZ ARG A 41 -11.257 0.095 4.115 1.00 0.00 C
|
| 627 |
+
ATOM 626 NH1 ARG A 41 -10.581 0.781 5.029 1.00 0.00 N
|
| 628 |
+
ATOM 627 NH2 ARG A 41 -12.467 0.500 3.755 1.00 0.00 N
|
| 629 |
+
ATOM 628 H ARG A 41 -4.881 -0.052 1.161 1.00 0.00 H
|
| 630 |
+
ATOM 629 HA ARG A 41 -7.459 -0.055 0.722 1.00 0.00 H
|
| 631 |
+
ATOM 630 HB2 ARG A 41 -7.806 -1.839 2.007 1.00 0.00 H
|
| 632 |
+
ATOM 631 HB3 ARG A 41 -6.597 -1.523 2.939 1.00 0.00 H
|
| 633 |
+
ATOM 632 HG2 ARG A 41 -7.801 -0.279 4.301 1.00 0.00 H
|
| 634 |
+
ATOM 633 HG3 ARG A 41 -8.697 0.280 3.153 1.00 0.00 H
|
| 635 |
+
ATOM 634 HD2 ARG A 41 -9.258 -2.351 3.432 1.00 0.00 H
|
| 636 |
+
ATOM 635 HD3 ARG A 41 -9.352 -1.692 4.842 1.00 0.00 H
|
| 637 |
+
ATOM 636 HE ARG A 41 -11.191 -1.418 2.976 1.00 0.00 H
|
| 638 |
+
ATOM 637 HH11 ARG A 41 -9.796 0.523 5.267 1.00 0.00 H
|
| 639 |
+
ATOM 638 HH12 ARG A 41 -10.928 1.483 5.383 1.00 0.00 H
|
| 640 |
+
ATOM 639 HH21 ARG A 41 -12.910 0.060 3.164 1.00 0.00 H
|
| 641 |
+
ATOM 640 HH22 ARG A 41 -12.809 1.203 4.113 1.00 0.00 H
|
| 642 |
+
ATOM 641 N LYS A 42 -7.671 2.133 1.818 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA LYS A 42 -7.666 3.481 2.361 1.00 0.00 C
|
| 644 |
+
ATOM 643 C LYS A 42 -7.658 3.445 3.885 1.00 0.00 C
|
| 645 |
+
ATOM 644 O LYS A 42 -8.425 2.711 4.506 1.00 0.00 O
|
| 646 |
+
ATOM 645 CB LYS A 42 -8.885 4.250 1.856 1.00 0.00 C
|
| 647 |
+
ATOM 646 CG LYS A 42 -8.637 4.989 0.550 1.00 0.00 C
|
| 648 |
+
ATOM 647 CD LYS A 42 -9.810 5.885 0.186 1.00 0.00 C
|
| 649 |
+
ATOM 648 CE LYS A 42 -10.718 5.225 -0.838 1.00 0.00 C
|
| 650 |
+
ATOM 649 NZ LYS A 42 -12.134 5.656 -0.685 1.00 0.00 N
|
| 651 |
+
ATOM 650 H LYS A 42 -8.349 1.953 1.321 1.00 0.00 H
|
| 652 |
+
ATOM 651 HA LYS A 42 -6.861 3.933 2.063 1.00 0.00 H
|
| 653 |
+
ATOM 652 HB2 LYS A 42 -9.622 3.631 1.734 1.00 0.00 H
|
| 654 |
+
ATOM 653 HB3 LYS A 42 -9.160 4.888 2.533 1.00 0.00 H
|
| 655 |
+
ATOM 654 HG2 LYS A 42 -7.832 5.524 0.627 1.00 0.00 H
|
| 656 |
+
ATOM 655 HG3 LYS A 42 -8.485 4.348 -0.162 1.00 0.00 H
|
| 657 |
+
ATOM 656 HD2 LYS A 42 -10.319 6.094 0.985 1.00 0.00 H
|
| 658 |
+
ATOM 657 HD3 LYS A 42 -9.479 6.726 -0.167 1.00 0.00 H
|
| 659 |
+
ATOM 658 HE2 LYS A 42 -10.409 5.443 -1.731 1.00 0.00 H
|
| 660 |
+
ATOM 659 HE3 LYS A 42 -10.662 4.261 -0.745 1.00 0.00 H
|
| 661 |
+
ATOM 660 HZ1 LYS A 42 -12.674 4.968 -0.850 1.00 0.00 H
|
| 662 |
+
ATOM 661 HZ2 LYS A 42 -12.268 5.946 0.146 1.00 0.00 H
|
| 663 |
+
ATOM 662 HZ3 LYS A 42 -12.308 6.313 -1.259 1.00 0.00 H
|
| 664 |
+
ATOM 663 N LEU A 43 -6.774 4.237 4.476 1.00 0.00 N
|
| 665 |
+
ATOM 664 CA LEU A 43 -6.642 4.302 5.928 1.00 0.00 C
|
| 666 |
+
ATOM 665 C LEU A 43 -7.995 4.523 6.601 1.00 0.00 C
|
| 667 |
+
ATOM 666 O LEU A 43 -8.388 3.764 7.487 1.00 0.00 O
|
| 668 |
+
ATOM 667 CB LEU A 43 -5.672 5.420 6.316 1.00 0.00 C
|
| 669 |
+
ATOM 668 CG LEU A 43 -4.399 5.492 5.469 1.00 0.00 C
|
| 670 |
+
ATOM 669 CD1 LEU A 43 -3.481 6.586 5.982 1.00 0.00 C
|
| 671 |
+
ATOM 670 CD2 LEU A 43 -3.680 4.152 5.468 1.00 0.00 C
|
| 672 |
+
ATOM 671 H LEU A 43 -6.234 4.752 4.049 1.00 0.00 H
|
| 673 |
+
ATOM 672 HA LEU A 43 -6.291 3.452 6.236 1.00 0.00 H
|
| 674 |
+
ATOM 673 HB2 LEU A 43 -6.136 6.269 6.252 1.00 0.00 H
|
| 675 |
+
ATOM 674 HB3 LEU A 43 -5.420 5.304 7.245 1.00 0.00 H
|
| 676 |
+
ATOM 675 HG LEU A 43 -4.651 5.704 4.557 1.00 0.00 H
|
| 677 |
+
ATOM 676 HD11 LEU A 43 -2.680 6.619 5.436 1.00 0.00 H
|
| 678 |
+
ATOM 677 HD12 LEU A 43 -3.938 7.440 5.937 1.00 0.00 H
|
| 679 |
+
ATOM 678 HD13 LEU A 43 -3.237 6.399 6.902 1.00 0.00 H
|
| 680 |
+
ATOM 679 HD21 LEU A 43 -2.877 4.216 4.927 1.00 0.00 H
|
| 681 |
+
ATOM 680 HD22 LEU A 43 -3.439 3.913 6.377 1.00 0.00 H
|
| 682 |
+
ATOM 681 HD23 LEU A 43 -4.264 3.471 5.099 1.00 0.00 H
|
| 683 |
+
ATOM 682 N ASP A 44 -8.702 5.565 6.178 1.00 0.00 N
|
| 684 |
+
ATOM 683 CA ASP A 44 -10.008 5.879 6.747 1.00 0.00 C
|
| 685 |
+
ATOM 684 C ASP A 44 -11.134 5.404 5.825 1.00 0.00 C
|
| 686 |
+
ATOM 685 O ASP A 44 -11.160 5.751 4.644 1.00 0.00 O
|
| 687 |
+
ATOM 686 CB ASP A 44 -10.133 7.386 6.985 1.00 0.00 C
|
| 688 |
+
ATOM 687 CG ASP A 44 -11.200 7.723 8.008 1.00 0.00 C
|
| 689 |
+
ATOM 688 OD1 ASP A 44 -10.985 7.444 9.205 1.00 0.00 O
|
| 690 |
+
ATOM 689 OD2 ASP A 44 -12.253 8.265 7.610 1.00 0.00 O
|
| 691 |
+
ATOM 690 H ASP A 44 -8.443 6.104 5.560 1.00 0.00 H
|
| 692 |
+
ATOM 691 HA ASP A 44 -10.087 5.414 7.595 1.00 0.00 H
|
| 693 |
+
ATOM 692 HB2 ASP A 44 -9.279 7.735 7.285 1.00 0.00 H
|
| 694 |
+
ATOM 693 HB3 ASP A 44 -10.341 7.827 6.147 1.00 0.00 H
|
| 695 |
+
ATOM 694 N PRO A 45 -12.083 4.601 6.348 1.00 0.00 N
|
| 696 |
+
ATOM 695 CA PRO A 45 -12.094 4.161 7.747 1.00 0.00 C
|
| 697 |
+
ATOM 696 C PRO A 45 -11.105 3.028 8.009 1.00 0.00 C
|
| 698 |
+
ATOM 697 O PRO A 45 -10.661 2.353 7.081 1.00 0.00 O
|
| 699 |
+
ATOM 698 CB PRO A 45 -13.527 3.675 7.942 1.00 0.00 C
|
| 700 |
+
ATOM 699 CG PRO A 45 -13.939 3.185 6.597 1.00 0.00 C
|
| 701 |
+
ATOM 700 CD PRO A 45 -13.231 4.059 5.595 1.00 0.00 C
|
| 702 |
+
ATOM 701 HA PRO A 45 -11.830 4.869 8.356 1.00 0.00 H
|
| 703 |
+
ATOM 702 HB2 PRO A 45 -13.574 2.969 8.605 1.00 0.00 H
|
| 704 |
+
ATOM 703 HB3 PRO A 45 -14.104 4.391 8.249 1.00 0.00 H
|
| 705 |
+
ATOM 704 HG2 PRO A 45 -13.695 2.254 6.478 1.00 0.00 H
|
| 706 |
+
ATOM 705 HG3 PRO A 45 -14.901 3.242 6.487 1.00 0.00 H
|
| 707 |
+
ATOM 706 HD2 PRO A 45 -12.941 3.551 4.821 1.00 0.00 H
|
| 708 |
+
ATOM 707 HD3 PRO A 45 -13.809 4.767 5.269 1.00 0.00 H
|
| 709 |
+
ATOM 708 N PRO A 46 -10.747 2.803 9.285 1.00 0.00 N
|
| 710 |
+
ATOM 709 CA PRO A 46 -9.807 1.748 9.668 1.00 0.00 C
|
| 711 |
+
ATOM 710 C PRO A 46 -10.463 0.371 9.716 1.00 0.00 C
|
| 712 |
+
ATOM 711 O PRO A 46 -11.377 0.137 10.507 1.00 0.00 O
|
| 713 |
+
ATOM 712 CB PRO A 46 -9.366 2.179 11.065 1.00 0.00 C
|
| 714 |
+
ATOM 713 CG PRO A 46 -10.548 2.896 11.623 1.00 0.00 C
|
| 715 |
+
ATOM 714 CD PRO A 46 -11.228 3.563 10.455 1.00 0.00 C
|
| 716 |
+
ATOM 715 HA PRO A 46 -9.080 1.655 9.033 1.00 0.00 H
|
| 717 |
+
ATOM 716 HB2 PRO A 46 -9.126 1.414 11.612 1.00 0.00 H
|
| 718 |
+
ATOM 717 HB3 PRO A 46 -8.588 2.756 11.028 1.00 0.00 H
|
| 719 |
+
ATOM 718 HG2 PRO A 46 -11.150 2.278 12.067 1.00 0.00 H
|
| 720 |
+
ATOM 719 HG3 PRO A 46 -10.275 3.551 12.285 1.00 0.00 H
|
| 721 |
+
ATOM 720 HD2 PRO A 46 -12.194 3.521 10.534 1.00 0.00 H
|
| 722 |
+
ATOM 721 HD3 PRO A 46 -10.989 4.501 10.393 1.00 0.00 H
|
| 723 |
+
ATOM 722 N GLY A 47 -9.989 -0.537 8.870 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA GLY A 47 -10.540 -1.879 8.836 1.00 0.00 C
|
| 725 |
+
ATOM 724 C GLY A 47 -11.680 -2.017 7.847 1.00 0.00 C
|
| 726 |
+
ATOM 725 O GLY A 47 -12.815 -1.645 8.142 1.00 0.00 O
|
| 727 |
+
ATOM 726 H GLY A 47 -9.351 -0.394 8.311 1.00 0.00 H
|
| 728 |
+
ATOM 727 HA2 GLY A 47 -9.838 -2.507 8.605 1.00 0.00 H
|
| 729 |
+
ATOM 728 HA3 GLY A 47 -10.854 -2.118 9.722 1.00 0.00 H
|
| 730 |
+
ATOM 729 N GLY A 48 -11.376 -2.552 6.669 1.00 0.00 N
|
| 731 |
+
ATOM 730 CA GLY A 48 -12.395 -2.731 5.652 1.00 0.00 C
|
| 732 |
+
ATOM 731 C GLY A 48 -12.046 -3.819 4.659 1.00 0.00 C
|
| 733 |
+
ATOM 732 O GLY A 48 -11.035 -4.506 4.810 1.00 0.00 O
|
| 734 |
+
ATOM 733 H GLY A 48 -10.589 -2.815 6.443 1.00 0.00 H
|
| 735 |
+
ATOM 734 HA2 GLY A 48 -13.239 -2.947 6.079 1.00 0.00 H
|
| 736 |
+
ATOM 735 HA3 GLY A 48 -12.523 -1.895 5.178 1.00 0.00 H
|
| 737 |
+
ATOM 736 N GLN A 49 -12.884 -3.976 3.640 1.00 0.00 N
|
| 738 |
+
ATOM 737 CA GLN A 49 -12.660 -4.988 2.616 1.00 0.00 C
|
| 739 |
+
ATOM 738 C GLN A 49 -11.418 -4.656 1.796 1.00 0.00 C
|
| 740 |
+
ATOM 739 O GLN A 49 -11.515 -4.194 0.660 1.00 0.00 O
|
| 741 |
+
ATOM 740 CB GLN A 49 -13.877 -5.099 1.698 1.00 0.00 C
|
| 742 |
+
ATOM 741 CG GLN A 49 -15.199 -5.151 2.445 1.00 0.00 C
|
| 743 |
+
ATOM 742 CD GLN A 49 -16.219 -6.045 1.766 1.00 0.00 C
|
| 744 |
+
ATOM 743 OE1 GLN A 49 -16.779 -5.691 0.729 1.00 0.00 O
|
| 745 |
+
ATOM 744 NE2 GLN A 49 -16.465 -7.212 2.350 1.00 0.00 N
|
| 746 |
+
ATOM 745 H GLN A 49 -13.593 -3.503 3.523 1.00 0.00 H
|
| 747 |
+
ATOM 746 HA GLN A 49 -12.522 -5.840 3.058 1.00 0.00 H
|
| 748 |
+
ATOM 747 HB2 GLN A 49 -13.886 -4.342 1.092 1.00 0.00 H
|
| 749 |
+
ATOM 748 HB3 GLN A 49 -13.790 -5.897 1.153 1.00 0.00 H
|
| 750 |
+
ATOM 749 HG2 GLN A 49 -15.044 -5.471 3.348 1.00 0.00 H
|
| 751 |
+
ATOM 750 HG3 GLN A 49 -15.560 -4.254 2.520 1.00 0.00 H
|
| 752 |
+
ATOM 751 HE21 GLN A 49 -16.054 -7.425 3.075 1.00 0.00 H
|
| 753 |
+
ATOM 752 HE22 GLN A 49 -17.035 -7.754 2.004 1.00 0.00 H
|
| 754 |
+
ATOM 753 N PHE A 50 -10.252 -4.890 2.389 1.00 0.00 N
|
| 755 |
+
ATOM 754 CA PHE A 50 -8.972 -4.616 1.732 1.00 0.00 C
|
| 756 |
+
ATOM 755 C PHE A 50 -8.986 -5.050 0.267 1.00 0.00 C
|
| 757 |
+
ATOM 756 O PHE A 50 -9.850 -5.817 -0.158 1.00 0.00 O
|
| 758 |
+
ATOM 757 CB PHE A 50 -7.838 -5.327 2.473 1.00 0.00 C
|
| 759 |
+
ATOM 758 CG PHE A 50 -7.128 -4.452 3.466 1.00 0.00 C
|
| 760 |
+
ATOM 759 CD1 PHE A 50 -7.773 -4.017 4.614 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD2 PHE A 50 -5.815 -4.065 3.253 1.00 0.00 C
|
| 762 |
+
ATOM 761 CE1 PHE A 50 -7.121 -3.213 5.529 1.00 0.00 C
|
| 763 |
+
ATOM 762 CE2 PHE A 50 -5.157 -3.261 4.165 1.00 0.00 C
|
| 764 |
+
ATOM 763 CZ PHE A 50 -5.811 -2.835 5.304 1.00 0.00 C
|
| 765 |
+
ATOM 764 H PHE A 50 -10.178 -5.212 3.183 1.00 0.00 H
|
| 766 |
+
ATOM 765 HA PHE A 50 -8.827 -3.657 1.758 1.00 0.00 H
|
| 767 |
+
ATOM 766 HB2 PHE A 50 -8.198 -6.101 2.934 1.00 0.00 H
|
| 768 |
+
ATOM 767 HB3 PHE A 50 -7.195 -5.656 1.826 1.00 0.00 H
|
| 769 |
+
ATOM 768 HD1 PHE A 50 -8.654 -4.269 4.770 1.00 0.00 H
|
| 770 |
+
ATOM 769 HD2 PHE A 50 -5.371 -4.350 2.487 1.00 0.00 H
|
| 771 |
+
ATOM 770 HE1 PHE A 50 -7.563 -2.927 6.295 1.00 0.00 H
|
| 772 |
+
ATOM 771 HE2 PHE A 50 -4.275 -3.008 4.012 1.00 0.00 H
|
| 773 |
+
ATOM 772 HZ PHE A 50 -5.370 -2.294 5.919 1.00 0.00 H
|
| 774 |
+
ATOM 773 N TYR A 51 -8.018 -4.554 -0.500 1.00 0.00 N
|
| 775 |
+
ATOM 774 CA TYR A 51 -7.912 -4.888 -1.915 1.00 0.00 C
|
| 776 |
+
ATOM 775 C TYR A 51 -6.458 -4.837 -2.367 1.00 0.00 C
|
| 777 |
+
ATOM 776 O TYR A 51 -5.716 -3.925 -2.001 1.00 0.00 O
|
| 778 |
+
ATOM 777 CB TYR A 51 -8.751 -3.931 -2.773 1.00 0.00 C
|
| 779 |
+
ATOM 778 CG TYR A 51 -9.825 -3.181 -2.013 1.00 0.00 C
|
| 780 |
+
ATOM 779 CD1 TYR A 51 -9.492 -2.211 -1.076 1.00 0.00 C
|
| 781 |
+
ATOM 780 CD2 TYR A 51 -11.171 -3.441 -2.238 1.00 0.00 C
|
| 782 |
+
ATOM 781 CE1 TYR A 51 -10.470 -1.521 -0.384 1.00 0.00 C
|
| 783 |
+
ATOM 782 CE2 TYR A 51 -12.155 -2.754 -1.553 1.00 0.00 C
|
| 784 |
+
ATOM 783 CZ TYR A 51 -11.799 -1.797 -0.627 1.00 0.00 C
|
| 785 |
+
ATOM 784 OH TYR A 51 -12.775 -1.111 0.060 1.00 0.00 O
|
| 786 |
+
ATOM 785 H TYR A 51 -7.409 -4.018 -0.216 1.00 0.00 H
|
| 787 |
+
ATOM 786 HA TYR A 51 -8.253 -5.789 -2.032 1.00 0.00 H
|
| 788 |
+
ATOM 787 HB2 TYR A 51 -8.159 -3.287 -3.192 1.00 0.00 H
|
| 789 |
+
ATOM 788 HB3 TYR A 51 -9.170 -4.438 -3.486 1.00 0.00 H
|
| 790 |
+
ATOM 789 HD1 TYR A 51 -8.596 -2.023 -0.911 1.00 0.00 H
|
| 791 |
+
ATOM 790 HD2 TYR A 51 -11.414 -4.088 -2.860 1.00 0.00 H
|
| 792 |
+
ATOM 791 HE1 TYR A 51 -10.233 -0.875 0.241 1.00 0.00 H
|
| 793 |
+
ATOM 792 HE2 TYR A 51 -13.052 -2.936 -1.716 1.00 0.00 H
|
| 794 |
+
ATOM 793 HH TYR A 51 -12.416 -0.554 0.576 1.00 0.00 H
|
| 795 |
+
ATOM 794 N ASN A 52 -6.056 -5.818 -3.165 1.00 0.00 N
|
| 796 |
+
ATOM 795 CA ASN A 52 -4.690 -5.883 -3.671 1.00 0.00 C
|
| 797 |
+
ATOM 796 C ASN A 52 -4.333 -4.610 -4.432 1.00 0.00 C
|
| 798 |
+
ATOM 797 O ASN A 52 -5.131 -4.103 -5.220 1.00 0.00 O
|
| 799 |
+
ATOM 798 CB ASN A 52 -4.515 -7.101 -4.579 1.00 0.00 C
|
| 800 |
+
ATOM 799 CG ASN A 52 -3.058 -7.402 -4.867 1.00 0.00 C
|
| 801 |
+
ATOM 800 OD1 ASN A 52 -2.161 -6.847 -4.233 1.00 0.00 O
|
| 802 |
+
ATOM 801 ND2 ASN A 52 -2.814 -8.284 -5.829 1.00 0.00 N
|
| 803 |
+
ATOM 802 H ASN A 52 -6.563 -6.461 -3.428 1.00 0.00 H
|
| 804 |
+
ATOM 803 HA ASN A 52 -4.091 -5.967 -2.912 1.00 0.00 H
|
| 805 |
+
ATOM 804 HB2 ASN A 52 -4.926 -7.874 -4.162 1.00 0.00 H
|
| 806 |
+
ATOM 805 HB3 ASN A 52 -4.982 -6.948 -5.415 1.00 0.00 H
|
| 807 |
+
ATOM 806 HD21 ASN A 52 -2.003 -8.487 -6.030 1.00 0.00 H
|
| 808 |
+
ATOM 807 HD22 ASN A 52 -3.467 -8.652 -6.251 1.00 0.00 H
|
| 809 |
+
ATOM 808 N SER A 53 -3.129 -4.099 -4.193 1.00 0.00 N
|
| 810 |
+
ATOM 809 CA SER A 53 -2.667 -2.884 -4.857 1.00 0.00 C
|
| 811 |
+
ATOM 810 C SER A 53 -2.762 -3.021 -6.373 1.00 0.00 C
|
| 812 |
+
ATOM 811 O SER A 53 -2.980 -2.038 -7.082 1.00 0.00 O
|
| 813 |
+
ATOM 812 CB SER A 53 -1.225 -2.573 -4.450 1.00 0.00 C
|
| 814 |
+
ATOM 813 OG SER A 53 -0.303 -3.330 -5.214 1.00 0.00 O
|
| 815 |
+
ATOM 814 H SER A 53 -2.561 -4.443 -3.646 1.00 0.00 H
|
| 816 |
+
ATOM 815 HA SER A 53 -3.240 -2.153 -4.579 1.00 0.00 H
|
| 817 |
+
ATOM 816 HB2 SER A 53 -1.049 -1.627 -4.571 1.00 0.00 H
|
| 818 |
+
ATOM 817 HB3 SER A 53 -1.103 -2.766 -3.507 1.00 0.00 H
|
| 819 |
+
ATOM 818 HG SER A 53 0.477 -3.056 -5.064 1.00 0.00 H
|
| 820 |
+
ATOM 819 N LYS A 54 -2.603 -4.245 -6.863 1.00 0.00 N
|
| 821 |
+
ATOM 820 CA LYS A 54 -2.675 -4.511 -8.295 1.00 0.00 C
|
| 822 |
+
ATOM 821 C LYS A 54 -4.120 -4.458 -8.792 1.00 0.00 C
|
| 823 |
+
ATOM 822 O LYS A 54 -4.371 -4.505 -9.996 1.00 0.00 O
|
| 824 |
+
ATOM 823 CB LYS A 54 -2.062 -5.877 -8.612 1.00 0.00 C
|
| 825 |
+
ATOM 824 CG LYS A 54 -1.154 -5.867 -9.833 1.00 0.00 C
|
| 826 |
+
ATOM 825 CD LYS A 54 0.144 -6.619 -9.575 1.00 0.00 C
|
| 827 |
+
ATOM 826 CE LYS A 54 1.346 -5.686 -9.598 1.00 0.00 C
|
| 828 |
+
ATOM 827 NZ LYS A 54 2.330 -6.021 -8.533 1.00 0.00 N
|
| 829 |
+
ATOM 828 H LYS A 54 -2.452 -4.940 -6.380 1.00 0.00 H
|
| 830 |
+
ATOM 829 HA LYS A 54 -2.170 -3.822 -8.754 1.00 0.00 H
|
| 831 |
+
ATOM 830 HB2 LYS A 54 -1.555 -6.182 -7.843 1.00 0.00 H
|
| 832 |
+
ATOM 831 HB3 LYS A 54 -2.776 -6.519 -8.754 1.00 0.00 H
|
| 833 |
+
ATOM 832 HG2 LYS A 54 -1.617 -6.269 -10.584 1.00 0.00 H
|
| 834 |
+
ATOM 833 HG3 LYS A 54 -0.954 -4.951 -10.080 1.00 0.00 H
|
| 835 |
+
ATOM 834 HD2 LYS A 54 0.095 -7.064 -8.715 1.00 0.00 H
|
| 836 |
+
ATOM 835 HD3 LYS A 54 0.257 -7.310 -10.246 1.00 0.00 H
|
| 837 |
+
ATOM 836 HE2 LYS A 54 1.778 -5.738 -10.465 1.00 0.00 H
|
| 838 |
+
ATOM 837 HE3 LYS A 54 1.046 -4.770 -9.484 1.00 0.00 H
|
| 839 |
+
ATOM 838 HZ1 LYS A 54 2.815 -5.300 -8.339 1.00 0.00 H
|
| 840 |
+
ATOM 839 HZ2 LYS A 54 1.898 -6.292 -7.804 1.00 0.00 H
|
| 841 |
+
ATOM 840 HZ3 LYS A 54 2.867 -6.671 -8.818 1.00 0.00 H
|
| 842 |
+
ATOM 841 N ARG A 55 -5.068 -4.360 -7.861 1.00 0.00 N
|
| 843 |
+
ATOM 842 CA ARG A 55 -6.483 -4.302 -8.215 1.00 0.00 C
|
| 844 |
+
ATOM 843 C ARG A 55 -7.056 -2.901 -7.997 1.00 0.00 C
|
| 845 |
+
ATOM 844 O ARG A 55 -8.248 -2.674 -8.196 1.00 0.00 O
|
| 846 |
+
ATOM 845 CB ARG A 55 -7.275 -5.324 -7.396 1.00 0.00 C
|
| 847 |
+
ATOM 846 CG ARG A 55 -7.571 -6.610 -8.149 1.00 0.00 C
|
| 848 |
+
ATOM 847 CD ARG A 55 -8.658 -7.420 -7.460 1.00 0.00 C
|
| 849 |
+
ATOM 848 NE ARG A 55 -9.528 -8.096 -8.419 1.00 0.00 N
|
| 850 |
+
ATOM 849 CZ ARG A 55 -10.405 -7.465 -9.199 1.00 0.00 C
|
| 851 |
+
ATOM 850 NH1 ARG A 55 -10.529 -6.145 -9.135 1.00 0.00 N
|
| 852 |
+
ATOM 851 NH2 ARG A 55 -11.157 -8.155 -10.044 1.00 0.00 N
|
| 853 |
+
ATOM 852 H ARG A 55 -4.911 -4.326 -7.016 1.00 0.00 H
|
| 854 |
+
ATOM 853 HA ARG A 55 -6.562 -4.516 -9.158 1.00 0.00 H
|
| 855 |
+
ATOM 854 HB2 ARG A 55 -6.778 -5.537 -6.591 1.00 0.00 H
|
| 856 |
+
ATOM 855 HB3 ARG A 55 -8.112 -4.923 -7.115 1.00 0.00 H
|
| 857 |
+
ATOM 856 HG2 ARG A 55 -7.847 -6.400 -9.055 1.00 0.00 H
|
| 858 |
+
ATOM 857 HG3 ARG A 55 -6.762 -7.141 -8.215 1.00 0.00 H
|
| 859 |
+
ATOM 858 HD2 ARG A 55 -8.249 -8.078 -6.876 1.00 0.00 H
|
| 860 |
+
ATOM 859 HD3 ARG A 55 -9.190 -6.834 -6.899 1.00 0.00 H
|
| 861 |
+
ATOM 860 HE ARG A 55 -9.471 -8.952 -8.484 1.00 0.00 H
|
| 862 |
+
ATOM 861 HH11 ARG A 55 -10.042 -5.693 -8.589 1.00 0.00 H
|
| 863 |
+
ATOM 862 HH12 ARG A 55 -11.096 -5.741 -9.640 1.00 0.00 H
|
| 864 |
+
ATOM 863 HH21 ARG A 55 -11.079 -9.010 -10.089 1.00 0.00 H
|
| 865 |
+
ATOM 864 HH22 ARG A 55 -11.723 -7.748 -10.547 1.00 0.00 H
|
| 866 |
+
ATOM 865 N ILE A 56 -6.203 -1.964 -7.589 1.00 0.00 N
|
| 867 |
+
ATOM 866 CA ILE A 56 -6.634 -0.593 -7.349 1.00 0.00 C
|
| 868 |
+
ATOM 867 C ILE A 56 -6.089 0.346 -8.420 1.00 0.00 C
|
| 869 |
+
ATOM 868 O ILE A 56 -5.045 0.084 -9.018 1.00 0.00 O
|
| 870 |
+
ATOM 869 CB ILE A 56 -6.181 -0.105 -5.960 1.00 0.00 C
|
| 871 |
+
ATOM 870 CG1 ILE A 56 -6.779 -0.996 -4.870 1.00 0.00 C
|
| 872 |
+
ATOM 871 CG2 ILE A 56 -6.580 1.351 -5.744 1.00 0.00 C
|
| 873 |
+
ATOM 872 CD1 ILE A 56 -6.490 -0.515 -3.466 1.00 0.00 C
|
| 874 |
+
ATOM 873 H ILE A 56 -5.367 -2.105 -7.445 1.00 0.00 H
|
| 875 |
+
ATOM 874 HA ILE A 56 -7.603 -0.584 -7.385 1.00 0.00 H
|
| 876 |
+
ATOM 875 HB ILE A 56 -5.214 -0.162 -5.911 1.00 0.00 H
|
| 877 |
+
ATOM 876 HG12 ILE A 56 -7.740 -1.046 -4.995 1.00 0.00 H
|
| 878 |
+
ATOM 877 HG13 ILE A 56 -6.432 -1.896 -4.973 1.00 0.00 H
|
| 879 |
+
ATOM 878 HG21 ILE A 56 -6.287 1.640 -4.866 1.00 0.00 H
|
| 880 |
+
ATOM 879 HG22 ILE A 56 -6.163 1.905 -6.422 1.00 0.00 H
|
| 881 |
+
ATOM 880 HG23 ILE A 56 -7.544 1.435 -5.807 1.00 0.00 H
|
| 882 |
+
ATOM 881 HD11 ILE A 56 -6.895 -1.121 -2.826 1.00 0.00 H
|
| 883 |
+
ATOM 882 HD12 ILE A 56 -5.531 -0.489 -3.324 1.00 0.00 H
|
| 884 |
+
ATOM 883 HD13 ILE A 56 -6.858 0.374 -3.346 1.00 0.00 H
|
| 885 |
+
ATOM 884 N ASP A 57 -6.803 1.442 -8.657 1.00 0.00 N
|
| 886 |
+
ATOM 885 CA ASP A 57 -6.393 2.421 -9.656 1.00 0.00 C
|
| 887 |
+
ATOM 886 C ASP A 57 -6.130 3.780 -9.013 1.00 0.00 C
|
| 888 |
+
ATOM 887 O ASP A 57 -7.018 4.630 -8.950 1.00 0.00 O
|
| 889 |
+
ATOM 888 CB ASP A 57 -7.470 2.556 -10.733 1.00 0.00 C
|
| 890 |
+
ATOM 889 CG ASP A 57 -6.930 3.141 -12.023 1.00 0.00 C
|
| 891 |
+
ATOM 890 OD1 ASP A 57 -5.879 3.815 -11.975 1.00 0.00 O
|
| 892 |
+
ATOM 891 OD2 ASP A 57 -7.557 2.925 -13.081 1.00 0.00 O
|
| 893 |
+
ATOM 892 H ASP A 57 -7.533 1.638 -8.247 1.00 0.00 H
|
| 894 |
+
ATOM 893 HA ASP A 57 -5.569 2.110 -10.063 1.00 0.00 H
|
| 895 |
+
ATOM 894 HB2 ASP A 57 -7.855 1.684 -10.913 1.00 0.00 H
|
| 896 |
+
ATOM 895 HB3 ASP A 57 -8.187 3.119 -10.401 1.00 0.00 H
|
| 897 |
+
ATOM 896 N PHE A 58 -4.905 3.979 -8.538 1.00 0.00 N
|
| 898 |
+
ATOM 897 CA PHE A 58 -4.527 5.236 -7.902 1.00 0.00 C
|
| 899 |
+
ATOM 898 C PHE A 58 -4.681 6.407 -8.867 1.00 0.00 C
|
| 900 |
+
ATOM 899 O PHE A 58 -4.841 7.554 -8.447 1.00 0.00 O
|
| 901 |
+
ATOM 900 CB PHE A 58 -3.083 5.166 -7.398 1.00 0.00 C
|
| 902 |
+
ATOM 901 CG PHE A 58 -2.835 4.047 -6.425 1.00 0.00 C
|
| 903 |
+
ATOM 902 CD1 PHE A 58 -2.503 2.780 -6.877 1.00 0.00 C
|
| 904 |
+
ATOM 903 CD2 PHE A 58 -2.928 4.266 -5.060 1.00 0.00 C
|
| 905 |
+
ATOM 904 CE1 PHE A 58 -2.269 1.751 -5.985 1.00 0.00 C
|
| 906 |
+
ATOM 905 CE2 PHE A 58 -2.694 3.241 -4.162 1.00 0.00 C
|
| 907 |
+
ATOM 906 CZ PHE A 58 -2.364 1.981 -4.626 1.00 0.00 C
|
| 908 |
+
ATOM 907 H PHE A 58 -4.275 3.395 -8.575 1.00 0.00 H
|
| 909 |
+
ATOM 908 HA PHE A 58 -5.121 5.378 -7.148 1.00 0.00 H
|
| 910 |
+
ATOM 909 HB2 PHE A 58 -2.489 5.061 -8.157 1.00 0.00 H
|
| 911 |
+
ATOM 910 HB3 PHE A 58 -2.856 6.008 -6.974 1.00 0.00 H
|
| 912 |
+
ATOM 911 HD1 PHE A 58 -2.437 2.620 -7.791 1.00 0.00 H
|
| 913 |
+
ATOM 912 HD2 PHE A 58 -3.150 5.112 -4.744 1.00 0.00 H
|
| 914 |
+
ATOM 913 HE1 PHE A 58 -2.048 0.904 -6.299 1.00 0.00 H
|
| 915 |
+
ATOM 914 HE2 PHE A 58 -2.758 3.399 -3.248 1.00 0.00 H
|
| 916 |
+
ATOM 915 HZ PHE A 58 -2.206 1.290 -4.024 1.00 0.00 H
|
| 917 |
+
ATOM 916 N ASP A 59 -4.627 6.112 -10.160 1.00 0.00 N
|
| 918 |
+
ATOM 917 CA ASP A 59 -4.757 7.140 -11.189 1.00 0.00 C
|
| 919 |
+
ATOM 918 C ASP A 59 -6.126 7.815 -11.128 1.00 0.00 C
|
| 920 |
+
ATOM 919 O ASP A 59 -6.296 8.934 -11.613 1.00 0.00 O
|
| 921 |
+
ATOM 920 CB ASP A 59 -4.539 6.532 -12.575 1.00 0.00 C
|
| 922 |
+
ATOM 921 CG ASP A 59 -4.236 7.582 -13.626 1.00 0.00 C
|
| 923 |
+
ATOM 922 OD1 ASP A 59 -3.550 8.572 -13.296 1.00 0.00 O
|
| 924 |
+
ATOM 923 OD2 ASP A 59 -4.684 7.413 -14.779 1.00 0.00 O
|
| 925 |
+
ATOM 924 H ASP A 59 -4.515 5.316 -10.466 1.00 0.00 H
|
| 926 |
+
ATOM 925 HA ASP A 59 -4.079 7.813 -11.024 1.00 0.00 H
|
| 927 |
+
ATOM 926 HB2 ASP A 59 -3.807 5.897 -12.535 1.00 0.00 H
|
| 928 |
+
ATOM 927 HB3 ASP A 59 -5.331 6.036 -12.836 1.00 0.00 H
|
| 929 |
+
ATOM 928 N LEU A 60 -7.099 7.131 -10.533 1.00 0.00 N
|
| 930 |
+
ATOM 929 CA LEU A 60 -8.446 7.667 -10.416 1.00 0.00 C
|
| 931 |
+
ATOM 930 C LEU A 60 -8.662 8.312 -9.052 1.00 0.00 C
|
| 932 |
+
ATOM 931 O LEU A 60 -9.780 8.340 -8.537 1.00 0.00 O
|
| 933 |
+
ATOM 932 CB LEU A 60 -9.481 6.564 -10.641 1.00 0.00 C
|
| 934 |
+
ATOM 933 CG LEU A 60 -9.237 5.689 -11.872 1.00 0.00 C
|
| 935 |
+
ATOM 934 CD1 LEU A 60 -10.259 4.565 -11.939 1.00 0.00 C
|
| 936 |
+
ATOM 935 CD2 LEU A 60 -9.284 6.531 -13.139 1.00 0.00 C
|
| 937 |
+
ATOM 936 H LEU A 60 -6.996 6.350 -10.189 1.00 0.00 H
|
| 938 |
+
ATOM 937 HA LEU A 60 -8.556 8.348 -11.098 1.00 0.00 H
|
| 939 |
+
ATOM 938 HB2 LEU A 60 -9.503 5.995 -9.856 1.00 0.00 H
|
| 940 |
+
ATOM 939 HB3 LEU A 60 -10.357 6.973 -10.720 1.00 0.00 H
|
| 941 |
+
ATOM 940 HG LEU A 60 -8.354 5.294 -11.798 1.00 0.00 H
|
| 942 |
+
ATOM 941 HD11 LEU A 60 -10.091 4.021 -12.724 1.00 0.00 H
|
| 943 |
+
ATOM 942 HD12 LEU A 60 -10.188 4.015 -11.143 1.00 0.00 H
|
| 944 |
+
ATOM 943 HD13 LEU A 60 -11.151 4.942 -11.993 1.00 0.00 H
|
| 945 |
+
ATOM 944 HD21 LEU A 60 -9.128 5.964 -13.910 1.00 0.00 H
|
| 946 |
+
ATOM 945 HD22 LEU A 60 -10.155 6.950 -13.217 1.00 0.00 H
|
| 947 |
+
ATOM 946 HD23 LEU A 60 -8.599 7.216 -13.098 1.00 0.00 H
|
| 948 |
+
ATOM 947 N TYR A 61 -7.586 8.830 -8.472 1.00 0.00 N
|
| 949 |
+
ATOM 948 CA TYR A 61 -7.656 9.473 -7.167 1.00 0.00 C
|
| 950 |
+
ATOM 949 C TYR A 61 -6.727 10.682 -7.103 1.00 0.00 C
|
| 951 |
+
ATOM 950 O TYR A 61 -7.117 11.752 -6.637 1.00 0.00 O
|
| 952 |
+
ATOM 951 CB TYR A 61 -7.292 8.474 -6.070 1.00 0.00 C
|
| 953 |
+
ATOM 952 CG TYR A 61 -8.320 7.381 -5.886 1.00 0.00 C
|
| 954 |
+
ATOM 953 CD1 TYR A 61 -9.652 7.689 -5.641 1.00 0.00 C
|
| 955 |
+
ATOM 954 CD2 TYR A 61 -7.960 6.041 -5.962 1.00 0.00 C
|
| 956 |
+
ATOM 955 CE1 TYR A 61 -10.596 6.693 -5.475 1.00 0.00 C
|
| 957 |
+
ATOM 956 CE2 TYR A 61 -8.898 5.040 -5.798 1.00 0.00 C
|
| 958 |
+
ATOM 957 CZ TYR A 61 -10.214 5.371 -5.555 1.00 0.00 C
|
| 959 |
+
ATOM 958 OH TYR A 61 -11.151 4.377 -5.391 1.00 0.00 O
|
| 960 |
+
ATOM 959 H TYR A 61 -6.800 8.819 -8.821 1.00 0.00 H
|
| 961 |
+
ATOM 960 HA TYR A 61 -8.565 9.781 -7.029 1.00 0.00 H
|
| 962 |
+
ATOM 961 HB2 TYR A 61 -6.435 8.071 -6.281 1.00 0.00 H
|
| 963 |
+
ATOM 962 HB3 TYR A 61 -7.183 8.950 -5.232 1.00 0.00 H
|
| 964 |
+
ATOM 963 HD1 TYR A 61 -9.913 8.580 -5.588 1.00 0.00 H
|
| 965 |
+
ATOM 964 HD2 TYR A 61 -7.073 5.814 -6.126 1.00 0.00 H
|
| 966 |
+
ATOM 965 HE1 TYR A 61 -11.484 6.914 -5.310 1.00 0.00 H
|
| 967 |
+
ATOM 966 HE2 TYR A 61 -8.643 4.147 -5.851 1.00 0.00 H
|
| 968 |
+
ATOM 967 HH TYR A 61 -11.904 4.722 -5.250 1.00 0.00 H
|
| 969 |
+
ATOM 968 N THR A 62 -5.498 10.504 -7.576 1.00 0.00 N
|
| 970 |
+
ATOM 969 CA THR A 62 -4.515 11.582 -7.572 1.00 0.00 C
|
| 971 |
+
ATOM 970 C THR A 62 -4.850 12.628 -8.631 1.00 0.00 C
|
| 972 |
+
ATOM 971 O THR A 62 -5.129 12.234 -9.783 1.00 0.00 O
|
| 973 |
+
ATOM 972 CB THR A 62 -3.113 11.022 -7.818 1.00 0.00 C
|
| 974 |
+
ATOM 973 OG1 THR A 62 -3.015 10.469 -9.118 1.00 0.00 O
|
| 975 |
+
ATOM 974 CG2 THR A 62 -2.717 9.945 -6.830 1.00 0.00 C
|
| 976 |
+
ATOM 975 OXT THR A 62 -4.832 13.832 -8.298 1.00 0.00 O
|
| 977 |
+
ATOM 976 H THR A 62 -5.212 9.763 -7.905 1.00 0.00 H
|
| 978 |
+
ATOM 977 HA THR A 62 -4.539 12.008 -6.701 1.00 0.00 H
|
| 979 |
+
ATOM 978 HB THR A 62 -2.512 11.776 -7.711 1.00 0.00 H
|
| 980 |
+
ATOM 979 HG1 THR A 62 -2.274 10.084 -9.204 1.00 0.00 H
|
| 981 |
+
ATOM 980 HG21 THR A 62 -1.823 9.630 -7.035 1.00 0.00 H
|
| 982 |
+
ATOM 981 HG22 THR A 62 -2.733 10.309 -5.931 1.00 0.00 H
|
| 983 |
+
ATOM 982 HG23 THR A 62 -3.342 9.205 -6.890 1.00 0.00 H
|
| 984 |
+
TER 983 THR A 62
|
| 985 |
+
END
|
1los/1los_ligand.mol2
ADDED
|
@@ -0,0 +1,79 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Sun Sep 9 21:50:03 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1los_ligand
|
| 7 |
+
31 32 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N1 41.8400 25.8050 26.7710 N.am 1 NON -0.0895
|
| 14 |
+
2 C2 41.4900 24.7730 27.6750 C.2 1 NON 0.3448
|
| 15 |
+
3 N3 40.1900 24.3010 27.5380 N.am 1 NON -0.1783
|
| 16 |
+
4 C4 39.2230 24.7470 26.6050 C.2 1 NON 0.2283
|
| 17 |
+
5 C5 39.6810 25.7960 25.7320 C.2 1 NON 0.1074
|
| 18 |
+
6 N6 40.9100 26.2660 25.8360 N.2 1 NON -0.1511
|
| 19 |
+
7 O2 42.2940 24.3540 28.5000 O.2 1 NON -0.3820
|
| 20 |
+
8 O4 38.1270 24.2330 26.6110 O.2 1 NON -0.3896
|
| 21 |
+
9 C1' 43.1860 26.4100 26.7790 C.3 1 NON 0.2182
|
| 22 |
+
10 C2' 43.7720 26.9900 28.0640 C.3 1 NON 0.1395
|
| 23 |
+
11 C3' 45.2900 26.8920 27.8330 C.3 1 NON 0.1149
|
| 24 |
+
12 C4' 45.3690 25.6030 27.0250 C.3 1 NON 0.1182
|
| 25 |
+
13 O2' 43.2910 28.3190 28.3740 O.3 1 NON -0.3836
|
| 26 |
+
14 O3' 45.8310 28.0720 27.1530 O.3 1 NON -0.3864
|
| 27 |
+
15 O4' 44.1680 25.5430 26.2440 O.3 1 NON -0.3358
|
| 28 |
+
16 C5' 45.5050 24.2750 27.7800 C.3 1 NON 0.1071
|
| 29 |
+
17 O5' 46.6440 24.3540 28.6410 O.3 1 NON -0.2734
|
| 30 |
+
18 P 46.9800 23.3270 29.8230 P.3 1 NON 0.2008
|
| 31 |
+
19 O1P 45.9610 23.1440 30.9210 O.co2 1 NON -0.5537
|
| 32 |
+
20 O2P 48.2050 23.8010 30.4790 O.co2 1 NON -0.5537
|
| 33 |
+
21 O3P 47.4300 21.9540 29.0050 O.co2 1 NON -0.5537
|
| 34 |
+
22 H1 39.9089 23.5720 28.1621 H 1 NON 0.2273
|
| 35 |
+
23 H2 39.0081 26.2050 24.9798 H 1 NON 0.0786
|
| 36 |
+
24 H3 43.1017 27.2628 26.0894 H 1 NON 0.1005
|
| 37 |
+
25 H4 43.4969 26.3439 28.9107 H 1 NON 0.0676
|
| 38 |
+
26 H5 45.8226 26.7763 28.7885 H 1 NON 0.0648
|
| 39 |
+
27 H6 46.2390 25.6862 26.3570 H 1 NON 0.0650
|
| 40 |
+
28 H7 42.3469 28.2967 28.4777 H 1 NON 0.2101
|
| 41 |
+
29 H8 46.7674 27.9655 27.0331 H 1 NON 0.2100
|
| 42 |
+
30 H9 45.6397 23.4526 27.0620 H 1 NON 0.0639
|
| 43 |
+
31 H10 44.5999 24.0947 28.3786 H 1 NON 0.0639
|
| 44 |
+
@<TRIPOS>BOND
|
| 45 |
+
1 9 1 1
|
| 46 |
+
2 1 6 am
|
| 47 |
+
3 1 2 am
|
| 48 |
+
4 2 7 2
|
| 49 |
+
5 2 3 am
|
| 50 |
+
6 3 4 am
|
| 51 |
+
7 4 8 2
|
| 52 |
+
8 4 5 1
|
| 53 |
+
9 6 5 2
|
| 54 |
+
10 9 15 1
|
| 55 |
+
11 9 10 1
|
| 56 |
+
12 10 13 1
|
| 57 |
+
13 10 11 1
|
| 58 |
+
14 11 14 1
|
| 59 |
+
15 11 12 1
|
| 60 |
+
16 12 16 1
|
| 61 |
+
17 12 15 1
|
| 62 |
+
18 16 17 1
|
| 63 |
+
19 17 18 1
|
| 64 |
+
20 18 21 ar
|
| 65 |
+
21 18 20 ar
|
| 66 |
+
22 18 19 ar
|
| 67 |
+
23 3 22 1
|
| 68 |
+
24 5 23 1
|
| 69 |
+
25 9 24 1
|
| 70 |
+
26 10 25 1
|
| 71 |
+
27 11 26 1
|
| 72 |
+
28 12 27 1
|
| 73 |
+
29 13 28 1
|
| 74 |
+
30 14 29 1
|
| 75 |
+
31 16 30 1
|
| 76 |
+
32 16 31 1
|
| 77 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 78 |
+
1 NON 1
|
| 79 |
+
|
1los/1los_ligand.sdf
ADDED
|
@@ -0,0 +1,73 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1los_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
33 34 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.8400 25.8050 26.7710 N 0 0 0 0 0
|
| 6 |
+
41.4900 24.7730 27.6750 C 0 0 0 0 0
|
| 7 |
+
40.1900 24.3010 27.5380 N 0 0 0 0 0
|
| 8 |
+
39.2230 24.7470 26.6050 C 0 0 0 0 0
|
| 9 |
+
39.6810 25.7960 25.7320 C 0 0 0 0 0
|
| 10 |
+
40.9100 26.2660 25.8360 N 0 0 0 0 0
|
| 11 |
+
42.2940 24.3540 28.5000 O 0 0 0 0 0
|
| 12 |
+
38.1270 24.2330 26.6110 O 0 0 0 0 0
|
| 13 |
+
43.1860 26.4100 26.7790 C 0 0 0 0 0
|
| 14 |
+
43.7720 26.9900 28.0640 C 0 0 0 0 0
|
| 15 |
+
45.2900 26.8920 27.8330 C 0 0 0 0 0
|
| 16 |
+
45.3690 25.6030 27.0250 C 0 0 0 0 0
|
| 17 |
+
43.2910 28.3190 28.3740 O 0 0 0 0 0
|
| 18 |
+
45.8310 28.0720 27.1530 O 0 0 0 0 0
|
| 19 |
+
44.1680 25.5430 26.2440 O 0 0 0 0 0
|
| 20 |
+
45.5050 24.2750 27.7800 C 0 0 0 0 0
|
| 21 |
+
46.6440 24.3540 28.6410 O 0 0 0 0 0
|
| 22 |
+
46.9800 23.3270 29.8230 P 0 0 0 0 0
|
| 23 |
+
45.9610 23.1440 30.9210 O 0 0 0 0 0
|
| 24 |
+
48.2050 23.8010 30.4790 O 0 0 0 0 0
|
| 25 |
+
47.4300 21.9540 29.0050 O 0 0 0 0 0
|
| 26 |
+
39.9033 23.5574 28.1746 H 0 0 0 0 0
|
| 27 |
+
39.0075 26.2054 24.9791 H 0 0 0 0 0
|
| 28 |
+
42.9620 27.2787 26.1599 H 0 0 0 0 0
|
| 29 |
+
43.4619 26.4453 28.9558 H 0 0 0 0 0
|
| 30 |
+
45.8965 26.8676 28.7384 H 0 0 0 0 0
|
| 31 |
+
46.3029 25.6748 26.4675 H 0 0 0 0 0
|
| 32 |
+
43.6965 28.6227 29.1894 H 0 0 0 0 0
|
| 33 |
+
46.7772 27.9644 27.0319 H 0 0 0 0 0
|
| 34 |
+
45.6317 23.4566 27.0713 H 0 0 0 0 0
|
| 35 |
+
44.6068 24.0894 28.3690 H 0 0 0 0 0
|
| 36 |
+
45.1359 22.8328 30.5416 H 0 0 0 0 0
|
| 37 |
+
46.6675 21.5899 28.5494 H 0 0 0 0 0
|
| 38 |
+
9 1 1 0 0 0
|
| 39 |
+
1 6 1 0 0 0
|
| 40 |
+
1 2 1 0 0 0
|
| 41 |
+
2 7 2 0 0 0
|
| 42 |
+
2 3 1 0 0 0
|
| 43 |
+
3 4 1 0 0 0
|
| 44 |
+
4 8 2 0 0 0
|
| 45 |
+
4 5 1 0 0 0
|
| 46 |
+
6 5 2 0 0 0
|
| 47 |
+
9 15 1 0 0 0
|
| 48 |
+
9 10 1 0 0 0
|
| 49 |
+
10 13 1 0 0 0
|
| 50 |
+
10 11 1 0 0 0
|
| 51 |
+
11 14 1 0 0 0
|
| 52 |
+
11 12 1 0 0 0
|
| 53 |
+
12 16 1 0 0 0
|
| 54 |
+
12 15 1 0 0 0
|
| 55 |
+
16 17 1 0 0 0
|
| 56 |
+
17 18 1 0 0 0
|
| 57 |
+
18 21 1 0 0 0
|
| 58 |
+
18 20 2 0 0 0
|
| 59 |
+
18 19 1 0 0 0
|
| 60 |
+
3 22 1 0 0 0
|
| 61 |
+
5 23 1 0 0 0
|
| 62 |
+
9 24 1 0 0 0
|
| 63 |
+
10 25 1 0 0 0
|
| 64 |
+
11 26 1 0 0 0
|
| 65 |
+
12 27 1 0 0 0
|
| 66 |
+
13 28 1 0 0 0
|
| 67 |
+
14 29 1 0 0 0
|
| 68 |
+
16 30 1 0 0 0
|
| 69 |
+
16 31 1 0 0 0
|
| 70 |
+
19 32 1 0 0 0
|
| 71 |
+
21 33 1 0 0 0
|
| 72 |
+
M END
|
| 73 |
+
$$$$
|
1los/1los_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1los/1los_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ndy/1ndy_ligand.mol2
ADDED
|
@@ -0,0 +1,102 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ndy_ligand
|
| 7 |
+
42 44 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 50.9530 53.9590 20.7880 C.2 1 FR3 0.0642
|
| 14 |
+
2 N2 51.0310 54.9480 21.7970 N.pl3 1 FR3 -0.2368
|
| 15 |
+
3 C3 50.8750 54.2580 22.9380 C.2 1 FR3 0.1035
|
| 16 |
+
4 N4 50.6810 52.9280 22.7430 N.2 1 FR3 -0.3095
|
| 17 |
+
5 C5 50.7320 52.7880 21.3580 C.2 1 FR3 0.0902
|
| 18 |
+
6 C8 50.5960 51.4430 20.7830 C.2 1 FR3 0.1892
|
| 19 |
+
7 O9 50.3550 51.3630 19.6040 O.2 1 FR3 -0.3981
|
| 20 |
+
8 N10 50.5600 50.3070 21.5210 N.am 1 FR3 -0.3040
|
| 21 |
+
9 C13 50.9440 56.4700 21.6690 C.3 1 FR3 0.0970
|
| 22 |
+
10 C14 52.4470 57.1350 21.6080 C.3 1 FR3 0.0759
|
| 23 |
+
11 O15 53.3600 56.5060 22.6140 O.3 1 FR3 -0.3918
|
| 24 |
+
12 C18 50.2560 56.8790 20.3720 C.3 1 FR3 -0.0085
|
| 25 |
+
13 C19 48.7150 56.5170 20.5210 C.3 1 FR3 -0.0139
|
| 26 |
+
14 C22 47.9560 56.7980 19.2230 C.ar 1 FR3 -0.0323
|
| 27 |
+
15 C25 47.5760 58.0960 18.8840 C.ar 1 FR3 -0.0607
|
| 28 |
+
16 C26 46.9220 58.3730 17.6490 C.ar 1 FR3 -0.0707
|
| 29 |
+
17 C27 46.7240 57.3030 16.7260 C.ar 1 FR3 -0.0631
|
| 30 |
+
18 C28 47.0980 55.9950 17.0760 C.ar 1 FR3 -0.0243
|
| 31 |
+
19 C29 47.7980 55.7420 18.2740 C.ar 1 FR3 -0.0122
|
| 32 |
+
20 C2 46.9520 54.9460 16.1170 C.ar 1 FR3 -0.0569
|
| 33 |
+
21 C4 48.1790 54.4260 18.6170 C.ar 1 FR3 -0.0548
|
| 34 |
+
22 C6 47.3560 53.6240 16.4480 C.ar 1 FR3 -0.0629
|
| 35 |
+
23 C7 48.0110 53.3960 17.7090 C.ar 1 FR3 -0.0625
|
| 36 |
+
24 H1 51.0578 54.1343 19.7183 H 1 FR3 0.0990
|
| 37 |
+
25 H2 50.9014 54.7198 23.9239 H 1 FR3 0.1238
|
| 38 |
+
26 H3 50.4656 49.4199 21.0691 H 1 FR3 0.1799
|
| 39 |
+
27 H4 50.6278 50.3558 22.5175 H 1 FR3 0.1799
|
| 40 |
+
28 H5 50.3889 56.8702 22.5302 H 1 FR3 0.0691
|
| 41 |
+
29 H6 52.3712 58.2123 21.8169 H 1 FR3 0.0589
|
| 42 |
+
30 H7 52.8648 56.9851 20.6016 H 1 FR3 0.0589
|
| 43 |
+
31 H8 53.0062 56.6360 23.4860 H 1 FR3 0.2095
|
| 44 |
+
32 H9 50.6918 56.3291 19.5248 H 1 FR3 0.0321
|
| 45 |
+
33 H10 50.3746 57.9601 20.2074 H 1 FR3 0.0321
|
| 46 |
+
34 H11 48.2801 57.1225 21.3298 H 1 FR3 0.0440
|
| 47 |
+
35 H12 48.6189 55.4498 20.7696 H 1 FR3 0.0440
|
| 48 |
+
36 H13 47.7817 58.9082 19.5718 H 1 FR3 0.0530
|
| 49 |
+
37 H14 46.5820 59.3755 17.4154 H 1 FR3 0.0595
|
| 50 |
+
38 H15 46.2849 57.4995 15.7546 H 1 FR3 0.0542
|
| 51 |
+
39 H16 46.5342 55.1578 15.1394 H 1 FR3 0.0609
|
| 52 |
+
40 H17 48.6038 54.2227 19.5934 H 1 FR3 0.0628
|
| 53 |
+
41 H18 47.1742 52.8032 15.7637 H 1 FR3 0.0616
|
| 54 |
+
42 H19 48.3773 52.4047 17.9503 H 1 FR3 0.0601
|
| 55 |
+
@<TRIPOS>BOND
|
| 56 |
+
1 1 2 1
|
| 57 |
+
2 1 5 2
|
| 58 |
+
3 2 3 1
|
| 59 |
+
4 2 9 1
|
| 60 |
+
5 3 4 2
|
| 61 |
+
6 4 5 1
|
| 62 |
+
7 5 6 1
|
| 63 |
+
8 6 7 2
|
| 64 |
+
9 6 8 am
|
| 65 |
+
10 9 10 1
|
| 66 |
+
11 9 12 1
|
| 67 |
+
12 10 11 1
|
| 68 |
+
13 12 13 1
|
| 69 |
+
14 13 14 1
|
| 70 |
+
15 14 15 ar
|
| 71 |
+
16 14 19 ar
|
| 72 |
+
17 15 16 ar
|
| 73 |
+
18 16 17 ar
|
| 74 |
+
19 17 18 ar
|
| 75 |
+
20 18 19 ar
|
| 76 |
+
21 18 20 ar
|
| 77 |
+
22 19 21 ar
|
| 78 |
+
23 20 22 ar
|
| 79 |
+
24 21 23 ar
|
| 80 |
+
25 22 23 ar
|
| 81 |
+
26 1 24 1
|
| 82 |
+
27 3 25 1
|
| 83 |
+
28 8 26 1
|
| 84 |
+
29 8 27 1
|
| 85 |
+
30 9 28 1
|
| 86 |
+
31 10 29 1
|
| 87 |
+
32 10 30 1
|
| 88 |
+
33 11 31 1
|
| 89 |
+
34 12 32 1
|
| 90 |
+
35 12 33 1
|
| 91 |
+
36 13 34 1
|
| 92 |
+
37 13 35 1
|
| 93 |
+
38 15 36 1
|
| 94 |
+
39 16 37 1
|
| 95 |
+
40 17 38 1
|
| 96 |
+
41 20 39 1
|
| 97 |
+
42 21 40 1
|
| 98 |
+
43 22 41 1
|
| 99 |
+
44 23 42 1
|
| 100 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 101 |
+
1 FR3 1
|
| 102 |
+
|
1ndy/1ndy_ligand.sdf
ADDED
|
@@ -0,0 +1,92 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ndy_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
42 44 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
50.9530 53.9590 20.7880 C 0 0 0 0 0
|
| 6 |
+
51.0310 54.9480 21.7970 N 0 0 0 0 0
|
| 7 |
+
50.8750 54.2580 22.9380 C 0 0 0 0 0
|
| 8 |
+
50.6810 52.9280 22.7430 N 0 0 0 0 0
|
| 9 |
+
50.7320 52.7880 21.3580 C 0 0 0 0 0
|
| 10 |
+
50.5960 51.4430 20.7830 C 0 0 0 0 0
|
| 11 |
+
50.3550 51.3630 19.6040 O 0 0 0 0 0
|
| 12 |
+
50.5600 50.3070 21.5210 N 0 0 0 0 0
|
| 13 |
+
50.9440 56.4700 21.6690 C 0 0 0 0 0
|
| 14 |
+
52.4470 57.1350 21.6080 C 0 0 0 0 0
|
| 15 |
+
53.3600 56.5060 22.6140 O 0 0 0 0 0
|
| 16 |
+
50.2560 56.8790 20.3720 C 0 0 0 0 0
|
| 17 |
+
48.7150 56.5170 20.5210 C 0 0 0 0 0
|
| 18 |
+
47.9560 56.7980 19.2230 C 0 0 0 0 0
|
| 19 |
+
47.5760 58.0960 18.8840 C 0 0 0 0 0
|
| 20 |
+
46.9220 58.3730 17.6490 C 0 0 0 0 0
|
| 21 |
+
46.7240 57.3030 16.7260 C 0 0 0 0 0
|
| 22 |
+
47.0980 55.9950 17.0760 C 0 0 0 0 0
|
| 23 |
+
47.7980 55.7420 18.2740 C 0 0 0 0 0
|
| 24 |
+
46.9520 54.9460 16.1170 C 0 0 0 0 0
|
| 25 |
+
48.1790 54.4260 18.6170 C 0 0 0 0 0
|
| 26 |
+
47.3560 53.6240 16.4480 C 0 0 0 0 0
|
| 27 |
+
48.0110 53.3960 17.7090 C 0 0 0 0 0
|
| 28 |
+
51.0579 54.1344 19.7173 H 0 0 0 0 0
|
| 29 |
+
50.9015 54.7202 23.9248 H 0 0 0 0 0
|
| 30 |
+
50.3337 49.4172 21.0767 H 0 0 0 0 0
|
| 31 |
+
50.7592 50.3418 22.5208 H 0 0 0 0 0
|
| 32 |
+
50.3837 56.8176 22.5369 H 0 0 0 0 0
|
| 33 |
+
52.3654 58.1990 21.8302 H 0 0 0 0 0
|
| 34 |
+
52.8599 56.9697 20.6129 H 0 0 0 0 0
|
| 35 |
+
54.2276 56.9129 22.5556 H 0 0 0 0 0
|
| 36 |
+
50.6932 56.3524 19.5236 H 0 0 0 0 0
|
| 37 |
+
50.3832 57.9462 20.1906 H 0 0 0 0 0
|
| 38 |
+
48.2877 57.1297 21.3148 H 0 0 0 0 0
|
| 39 |
+
48.6267 55.4559 20.7543 H 0 0 0 0 0
|
| 40 |
+
47.7828 58.9127 19.5756 H 0 0 0 0 0
|
| 41 |
+
46.5801 59.3810 17.4142 H 0 0 0 0 0
|
| 42 |
+
46.2825 57.5006 15.7492 H 0 0 0 0 0
|
| 43 |
+
46.5319 55.1589 15.1340 H 0 0 0 0 0
|
| 44 |
+
48.6061 54.2216 19.5988 H 0 0 0 0 0
|
| 45 |
+
47.1732 52.7987 15.7599 H 0 0 0 0 0
|
| 46 |
+
48.3793 52.3992 17.9517 H 0 0 0 0 0
|
| 47 |
+
1 2 4 0 0 0
|
| 48 |
+
1 5 4 0 0 0
|
| 49 |
+
2 3 4 0 0 0
|
| 50 |
+
2 9 1 0 0 0
|
| 51 |
+
3 4 4 0 0 0
|
| 52 |
+
4 5 4 0 0 0
|
| 53 |
+
5 6 1 0 0 0
|
| 54 |
+
6 7 2 0 0 0
|
| 55 |
+
6 8 1 0 0 0
|
| 56 |
+
9 10 1 0 0 0
|
| 57 |
+
9 12 1 0 0 0
|
| 58 |
+
10 11 1 0 0 0
|
| 59 |
+
12 13 1 0 0 0
|
| 60 |
+
13 14 1 0 0 0
|
| 61 |
+
14 15 4 0 0 0
|
| 62 |
+
14 19 4 0 0 0
|
| 63 |
+
15 16 4 0 0 0
|
| 64 |
+
16 17 4 0 0 0
|
| 65 |
+
17 18 4 0 0 0
|
| 66 |
+
18 19 4 0 0 0
|
| 67 |
+
18 20 4 0 0 0
|
| 68 |
+
19 21 4 0 0 0
|
| 69 |
+
20 22 4 0 0 0
|
| 70 |
+
21 23 4 0 0 0
|
| 71 |
+
22 23 4 0 0 0
|
| 72 |
+
1 24 1 0 0 0
|
| 73 |
+
3 25 1 0 0 0
|
| 74 |
+
8 26 1 0 0 0
|
| 75 |
+
8 27 1 0 0 0
|
| 76 |
+
9 28 1 0 0 0
|
| 77 |
+
10 29 1 0 0 0
|
| 78 |
+
10 30 1 0 0 0
|
| 79 |
+
11 31 1 0 0 0
|
| 80 |
+
12 32 1 0 0 0
|
| 81 |
+
12 33 1 0 0 0
|
| 82 |
+
13 34 1 0 0 0
|
| 83 |
+
13 35 1 0 0 0
|
| 84 |
+
15 36 1 0 0 0
|
| 85 |
+
16 37 1 0 0 0
|
| 86 |
+
17 38 1 0 0 0
|
| 87 |
+
20 39 1 0 0 0
|
| 88 |
+
21 40 1 0 0 0
|
| 89 |
+
22 41 1 0 0 0
|
| 90 |
+
23 42 1 0 0 0
|
| 91 |
+
M END
|
| 92 |
+
$$$$
|
1ndy/1ndy_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ndy/1ndy_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qw7/1qw7_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qw7/1qw7_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rhq/1rhq_ligand.mol2
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1rhq_ligand
|
| 7 |
+
35 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C 50.0410 29.2620 95.7490 C.2 1 0ZZ 0.1751
|
| 14 |
+
2 O 50.9980 28.7110 96.2680 O.2 1 0ZZ -0.3972
|
| 15 |
+
3 CH3 49.7010 30.6990 96.1230 C.3 1 0ZZ 0.0258
|
| 16 |
+
4 N 49.2650 28.6590 94.8450 N.am 1 0ZZ -0.2656
|
| 17 |
+
5 CA 49.4730 27.2670 94.4230 C.3 1 0ZZ 0.1332
|
| 18 |
+
6 C 49.9000 27.0700 92.9560 C.2 1 0ZZ 0.2043
|
| 19 |
+
7 O 49.7400 27.9660 92.1180 O.2 1 0ZZ -0.3944
|
| 20 |
+
8 CB 48.1880 26.4470 94.6150 C.3 1 0ZZ -0.0063
|
| 21 |
+
9 CG1 47.8250 26.3740 96.0680 C.3 1 0ZZ -0.0584
|
| 22 |
+
10 CG2 47.0640 27.0760 93.8160 C.3 1 0ZZ -0.0584
|
| 23 |
+
11 N 50.4320 25.8820 92.6600 N.am 1 0ZZ -0.2634
|
| 24 |
+
12 CA 50.8500 25.5250 91.3040 C.3 1 0ZZ 0.1241
|
| 25 |
+
13 C 49.8620 24.5120 90.6770 C.2 1 0ZZ 0.1262
|
| 26 |
+
14 O 50.4120 24.0590 89.4260 O.2 1 0ZZ -0.3723
|
| 27 |
+
15 CB 52.2580 24.9390 91.3230 C.3 1 0ZZ 0.0393
|
| 28 |
+
16 CG 53.3190 26.0000 91.2880 C.2 1 0ZZ 0.0393
|
| 29 |
+
17 OD1 53.8240 26.3050 90.2000 O.co2 1 0ZZ -0.5688
|
| 30 |
+
18 OD2 53.6430 26.5420 92.3470 O.co2 1 0ZZ -0.5688
|
| 31 |
+
19 H1 48.8145 31.0247 95.5591 H 1 0ZZ 0.0467
|
| 32 |
+
20 H2 50.5514 31.3525 95.8786 H 1 0ZZ 0.0467
|
| 33 |
+
21 H3 49.4915 30.7575 97.2013 H 1 0ZZ 0.0467
|
| 34 |
+
22 H4 48.5115 29.1759 94.4386 H 1 0ZZ 0.1883
|
| 35 |
+
23 H5 50.2629 26.8489 95.0642 H 1 0ZZ 0.0802
|
| 36 |
+
24 H6 48.3592 25.4258 94.2439 H 1 0ZZ 0.0343
|
| 37 |
+
25 H7 46.9041 25.7842 96.1867 H 1 0ZZ 0.0234
|
| 38 |
+
26 H8 47.6623 27.3900 96.4568 H 1 0ZZ 0.0234
|
| 39 |
+
27 H9 48.6422 25.8942 96.6265 H 1 0ZZ 0.0234
|
| 40 |
+
28 H10 47.3491 27.1205 92.7545 H 1 0ZZ 0.0234
|
| 41 |
+
29 H11 46.8748 28.0938 94.1878 H 1 0ZZ 0.0234
|
| 42 |
+
30 H12 46.1525 26.4702 93.9257 H 1 0ZZ 0.0234
|
| 43 |
+
31 H13 50.5492 25.2111 93.3922 H 1 0ZZ 0.1886
|
| 44 |
+
32 H14 50.8559 26.4363 90.6880 H 1 0ZZ 0.0809
|
| 45 |
+
33 H15 48.9133 24.1960 91.1083 H 1 0ZZ 0.1375
|
| 46 |
+
34 H16 52.3813 24.2869 90.4457 H 1 0ZZ 0.0479
|
| 47 |
+
35 H17 52.3816 24.3458 92.2411 H 1 0ZZ 0.0479
|
| 48 |
+
@<TRIPOS>BOND
|
| 49 |
+
1 1 2 2
|
| 50 |
+
2 1 3 1
|
| 51 |
+
3 5 4 1
|
| 52 |
+
4 5 8 1
|
| 53 |
+
5 6 5 1
|
| 54 |
+
6 6 7 2
|
| 55 |
+
7 8 10 1
|
| 56 |
+
8 8 9 1
|
| 57 |
+
9 4 1 am
|
| 58 |
+
10 11 12 1
|
| 59 |
+
11 12 15 1
|
| 60 |
+
12 12 13 1
|
| 61 |
+
13 13 14 2
|
| 62 |
+
14 15 16 1
|
| 63 |
+
15 16 18 ar
|
| 64 |
+
16 16 17 ar
|
| 65 |
+
17 6 11 am
|
| 66 |
+
18 3 19 1
|
| 67 |
+
19 3 20 1
|
| 68 |
+
20 3 21 1
|
| 69 |
+
21 4 22 1
|
| 70 |
+
22 5 23 1
|
| 71 |
+
23 8 24 1
|
| 72 |
+
24 9 25 1
|
| 73 |
+
25 9 26 1
|
| 74 |
+
26 9 27 1
|
| 75 |
+
27 10 28 1
|
| 76 |
+
28 10 29 1
|
| 77 |
+
29 10 30 1
|
| 78 |
+
30 11 31 1
|
| 79 |
+
31 12 32 1
|
| 80 |
+
32 13 33 1
|
| 81 |
+
33 15 34 1
|
| 82 |
+
34 15 35 1
|
| 83 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 84 |
+
1 0ZZ 1
|
| 85 |
+
|
1rhq/1rhq_ligand.sdf
ADDED
|
@@ -0,0 +1,77 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1rhq_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 35 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
50.0410 29.2620 95.7490 C 0 0 0 0 0
|
| 6 |
+
50.9980 28.7110 96.2680 O 0 0 0 0 0
|
| 7 |
+
49.7010 30.6990 96.1230 C 0 0 0 0 0
|
| 8 |
+
49.2650 28.6590 94.8450 N 0 0 0 0 0
|
| 9 |
+
49.4730 27.2670 94.4230 C 0 0 0 0 0
|
| 10 |
+
49.9000 27.0700 92.9560 C 0 0 0 0 0
|
| 11 |
+
49.7400 27.9660 92.1180 O 0 0 0 0 0
|
| 12 |
+
48.1880 26.4470 94.6150 C 0 0 0 0 0
|
| 13 |
+
47.8250 26.3740 96.0680 C 0 0 0 0 0
|
| 14 |
+
47.0640 27.0760 93.8160 C 0 0 0 0 0
|
| 15 |
+
50.4320 25.8820 92.6600 N 0 0 0 0 0
|
| 16 |
+
50.8500 25.5250 91.3040 C 0 0 0 0 0
|
| 17 |
+
49.8620 24.5120 90.6770 C 0 0 0 0 0
|
| 18 |
+
50.4120 24.0590 89.4260 O 0 0 0 0 0
|
| 19 |
+
52.2580 24.9390 91.3230 C 0 0 0 0 0
|
| 20 |
+
53.3190 26.0000 91.2880 C 0 0 0 0 0
|
| 21 |
+
53.8240 26.3050 90.2000 O 0 0 0 0 0
|
| 22 |
+
53.6430 26.5420 92.3470 O 0 0 0 0 0
|
| 23 |
+
49.4937 30.7556 97.1916 H 0 0 0 0 0
|
| 24 |
+
50.5444 31.3455 95.8804 H 0 0 0 0 0
|
| 25 |
+
48.8225 31.0205 95.5636 H 0 0 0 0 0
|
| 26 |
+
48.4965 29.1862 94.4305 H 0 0 0 0 0
|
| 27 |
+
50.2945 26.9320 95.0562 H 0 0 0 0 0
|
| 28 |
+
48.3543 25.4309 94.2572 H 0 0 0 0 0
|
| 29 |
+
47.6415 27.3796 96.4463 H 0 0 0 0 0
|
| 30 |
+
46.9254 25.7700 96.1865 H 0 0 0 0 0
|
| 31 |
+
48.6452 25.9194 96.6237 H 0 0 0 0 0
|
| 32 |
+
46.1614 26.4748 93.9256 H 0 0 0 0 0
|
| 33 |
+
46.8775 28.0844 94.1854 H 0 0 0 0 0
|
| 34 |
+
47.3476 27.1195 92.7644 H 0 0 0 0 0
|
| 35 |
+
50.5516 25.1977 93.4069 H 0 0 0 0 0
|
| 36 |
+
50.8510 26.4297 90.6960 H 0 0 0 0 0
|
| 37 |
+
48.9124 24.1957 91.1086 H 0 0 0 0 0
|
| 38 |
+
52.3757 24.3146 90.4373 H 0 0 0 0 0
|
| 39 |
+
52.3760 24.3740 92.2477 H 0 0 0 0 0
|
| 40 |
+
53.4348 25.7679 89.5060 H 0 0 0 0 0
|
| 41 |
+
1 2 2 0 0 0
|
| 42 |
+
1 3 1 0 0 0
|
| 43 |
+
5 4 1 0 0 0
|
| 44 |
+
5 8 1 0 0 0
|
| 45 |
+
6 5 1 0 0 0
|
| 46 |
+
6 7 2 0 0 0
|
| 47 |
+
8 10 1 0 0 0
|
| 48 |
+
8 9 1 0 0 0
|
| 49 |
+
4 1 1 0 0 0
|
| 50 |
+
11 12 1 0 0 0
|
| 51 |
+
12 15 1 0 0 0
|
| 52 |
+
12 13 1 0 0 0
|
| 53 |
+
13 14 2 0 0 0
|
| 54 |
+
15 16 1 0 0 0
|
| 55 |
+
16 18 2 0 0 0
|
| 56 |
+
16 17 1 0 0 0
|
| 57 |
+
6 11 1 0 0 0
|
| 58 |
+
3 19 1 0 0 0
|
| 59 |
+
3 20 1 0 0 0
|
| 60 |
+
3 21 1 0 0 0
|
| 61 |
+
4 22 1 0 0 0
|
| 62 |
+
5 23 1 0 0 0
|
| 63 |
+
8 24 1 0 0 0
|
| 64 |
+
9 25 1 0 0 0
|
| 65 |
+
9 26 1 0 0 0
|
| 66 |
+
9 27 1 0 0 0
|
| 67 |
+
10 28 1 0 0 0
|
| 68 |
+
10 29 1 0 0 0
|
| 69 |
+
10 30 1 0 0 0
|
| 70 |
+
11 31 1 0 0 0
|
| 71 |
+
12 32 1 0 0 0
|
| 72 |
+
13 33 1 0 0 0
|
| 73 |
+
15 34 1 0 0 0
|
| 74 |
+
15 35 1 0 0 0
|
| 75 |
+
17 36 1 0 0 0
|
| 76 |
+
M END
|
| 77 |
+
$$$$
|
1rhq/1rhq_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1rhq/1rhq_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ta6/1ta6_ligand.mol2
ADDED
|
@@ -0,0 +1,156 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ta6_ligand
|
| 7 |
+
69 71 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CB0 18.3540 -15.5110 24.5110 C.3 1 177 0.0195
|
| 14 |
+
2 CG1 19.6950 -14.8060 24.2940 C.3 1 177 -0.0429
|
| 15 |
+
3 CG2 18.6080 -16.7810 25.3240 C.3 1 177 -0.0429
|
| 16 |
+
4 CD1 20.3820 -14.4750 25.5970 C.3 1 177 -0.0525
|
| 17 |
+
5 CD2 19.2390 -16.4650 26.6590 C.3 1 177 -0.0525
|
| 18 |
+
6 CE0 20.5600 -15.7250 26.4480 C.3 1 177 -0.0530
|
| 19 |
+
7 C0 17.1190 -14.5420 22.5670 C.2 1 177 0.2295
|
| 20 |
+
8 O0 16.0610 -14.0490 23.0210 O.2 1 177 -0.3905
|
| 21 |
+
9 N0 16.5390 -16.7740 23.3160 N.4 1 177 0.2381
|
| 22 |
+
10 CA0 17.6790 -15.8310 23.1550 C.3 1 177 0.0680
|
| 23 |
+
11 N 17.7960 -13.9860 21.5400 N.am 1 177 -0.2471
|
| 24 |
+
12 CD 18.9950 -14.5580 20.8960 C.3 1 177 0.0371
|
| 25 |
+
13 CA 17.3940 -12.7490 20.8620 C.3 1 177 0.1339
|
| 26 |
+
14 CB 18.2040 -12.8090 19.5720 C.3 1 177 -0.0104
|
| 27 |
+
15 CG 19.4760 -13.4040 20.0290 C.3 1 177 -0.0281
|
| 28 |
+
16 C 15.8980 -12.7300 20.5530 C.2 1 177 0.2035
|
| 29 |
+
17 O 15.3430 -13.7480 20.1180 O.2 1 177 -0.3944
|
| 30 |
+
18 N' 15.2450 -11.6060 20.8350 N.am 1 177 -0.2755
|
| 31 |
+
19 CA' 13.8170 -11.4050 20.6020 C.3 1 177 0.0629
|
| 32 |
+
20 CB' 13.0030 -11.4100 21.8720 C.ar 1 177 0.0092
|
| 33 |
+
21 CG' 12.1660 -12.4880 22.1520 C.ar 1 177 0.0983
|
| 34 |
+
22 CD' 11.2890 -12.4260 23.2580 C.ar 1 177 -0.0386
|
| 35 |
+
23 CE' 11.2650 -11.3160 24.0760 C.ar 1 177 -0.0636
|
| 36 |
+
24 C24 12.1010 -10.2150 23.8200 C.ar 1 177 0.0219
|
| 37 |
+
25 C25 12.9630 -10.2770 22.7080 C.ar 1 177 -0.0530
|
| 38 |
+
26 CL 12.0610 -8.8120 24.7990 Cl 1 177 -0.0828
|
| 39 |
+
27 OL 12.4020 -13.6620 21.4670 O.3 1 177 -0.3009
|
| 40 |
+
28 CF 12.9340 -14.7070 22.2930 C.3 1 177 0.1574
|
| 41 |
+
29 CH 12.7020 -16.0660 21.6720 C.2 1 177 0.2067
|
| 42 |
+
30 OH 12.6950 -17.0820 22.3680 O.2 1 177 -0.3941
|
| 43 |
+
31 N2 12.5300 -16.0900 20.3550 N.am 1 177 -0.2850
|
| 44 |
+
32 CM 12.2590 -17.3040 19.5830 C.3 1 177 0.0281
|
| 45 |
+
33 CN 10.8600 -17.8440 19.8860 C.3 1 177 -0.0449
|
| 46 |
+
34 H1 17.6879 -14.8485 25.0832 H 1 177 0.0381
|
| 47 |
+
35 H2 19.5190 -13.8726 23.7392 H 1 177 0.0271
|
| 48 |
+
36 H3 20.3504 -15.4646 23.7052 H 1 177 0.0271
|
| 49 |
+
37 H4 19.2819 -17.4399 24.7569 H 1 177 0.0271
|
| 50 |
+
38 H5 17.6502 -17.2946 25.4938 H 1 177 0.0271
|
| 51 |
+
39 H6 19.7726 -13.7457 26.1508 H 1 177 0.0265
|
| 52 |
+
40 H7 21.3698 -14.0406 25.3836 H 1 177 0.0265
|
| 53 |
+
41 H8 19.4287 -17.4017 27.2037 H 1 177 0.0265
|
| 54 |
+
42 H9 18.5560 -15.8321 27.2446 H 1 177 0.0265
|
| 55 |
+
43 H10 20.9643 -15.4330 27.4284 H 1 177 0.0265
|
| 56 |
+
44 H11 21.2688 -16.3994 25.9452 H 1 177 0.0265
|
| 57 |
+
45 H12 16.1257 -16.9584 22.4153 H 1 177 0.2015
|
| 58 |
+
46 H13 15.8480 -16.3649 23.9253 H 1 177 0.2015
|
| 59 |
+
47 H14 16.8711 -17.6374 23.7163 H 1 177 0.2015
|
| 60 |
+
48 H15 18.4239 -16.2665 22.4728 H 1 177 0.1101
|
| 61 |
+
49 H16 18.7389 -15.4361 20.2849 H 1 177 0.0524
|
| 62 |
+
50 H17 19.7528 -14.8389 21.6422 H 1 177 0.0524
|
| 63 |
+
51 H18 17.6570 -11.8647 21.4611 H 1 177 0.0802
|
| 64 |
+
52 H19 18.3617 -11.8042 19.1531 H 1 177 0.0313
|
| 65 |
+
53 H20 17.7126 -13.4461 18.8219 H 1 177 0.0313
|
| 66 |
+
54 H21 20.0755 -13.7651 19.1803 H 1 177 0.0287
|
| 67 |
+
55 H22 20.0660 -12.6836 20.6146 H 1 177 0.0287
|
| 68 |
+
56 H23 15.7652 -10.8499 21.2321 H 1 177 0.1875
|
| 69 |
+
57 H24 13.4520 -12.2116 19.9493 H 1 177 0.0660
|
| 70 |
+
58 H25 13.6772 -10.4360 20.1006 H 1 177 0.0660
|
| 71 |
+
59 H26 10.6281 -13.2597 23.4658 H 1 177 0.0522
|
| 72 |
+
60 H27 10.5935 -11.2921 24.9266 H 1 177 0.0538
|
| 73 |
+
61 H28 13.6097 -9.4346 22.4907 H 1 177 0.0532
|
| 74 |
+
62 H29 12.4419 -14.6730 23.2762 H 1 177 0.0856
|
| 75 |
+
63 H30 14.0154 -14.5498 22.4186 H 1 177 0.0856
|
| 76 |
+
64 H31 12.5894 -15.2235 19.8593 H 1 177 0.1851
|
| 77 |
+
65 H32 13.0045 -18.0699 19.8430 H 1 177 0.0517
|
| 78 |
+
66 H33 12.3306 -17.0719 18.5102 H 1 177 0.0517
|
| 79 |
+
67 H34 10.6822 -18.7542 19.2944 H 1 177 0.0249
|
| 80 |
+
68 H35 10.1090 -17.0841 19.6243 H 1 177 0.0249
|
| 81 |
+
69 H36 10.7829 -18.0821 20.9571 H 1 177 0.0249
|
| 82 |
+
@<TRIPOS>BOND
|
| 83 |
+
1 1 2 1
|
| 84 |
+
2 1 3 1
|
| 85 |
+
3 10 1 1
|
| 86 |
+
4 2 4 1
|
| 87 |
+
5 3 5 1
|
| 88 |
+
6 4 6 1
|
| 89 |
+
7 5 6 1
|
| 90 |
+
8 7 8 2
|
| 91 |
+
9 7 10 1
|
| 92 |
+
10 7 11 am
|
| 93 |
+
11 10 9 1
|
| 94 |
+
12 11 12 1
|
| 95 |
+
13 11 13 1
|
| 96 |
+
14 12 15 1
|
| 97 |
+
15 13 14 1
|
| 98 |
+
16 13 16 1
|
| 99 |
+
17 14 15 1
|
| 100 |
+
18 16 17 2
|
| 101 |
+
19 16 18 am
|
| 102 |
+
20 18 19 1
|
| 103 |
+
21 19 20 1
|
| 104 |
+
22 20 21 ar
|
| 105 |
+
23 20 25 ar
|
| 106 |
+
24 21 22 ar
|
| 107 |
+
25 21 27 1
|
| 108 |
+
26 22 23 ar
|
| 109 |
+
27 23 24 ar
|
| 110 |
+
28 24 25 ar
|
| 111 |
+
29 24 26 1
|
| 112 |
+
30 27 28 1
|
| 113 |
+
31 28 29 1
|
| 114 |
+
32 29 30 2
|
| 115 |
+
33 29 31 am
|
| 116 |
+
34 31 32 1
|
| 117 |
+
35 32 33 1
|
| 118 |
+
36 1 34 1
|
| 119 |
+
37 2 35 1
|
| 120 |
+
38 2 36 1
|
| 121 |
+
39 3 37 1
|
| 122 |
+
40 3 38 1
|
| 123 |
+
41 4 39 1
|
| 124 |
+
42 4 40 1
|
| 125 |
+
43 5 41 1
|
| 126 |
+
44 5 42 1
|
| 127 |
+
45 6 43 1
|
| 128 |
+
46 6 44 1
|
| 129 |
+
47 9 45 1
|
| 130 |
+
48 9 46 1
|
| 131 |
+
49 9 47 1
|
| 132 |
+
50 10 48 1
|
| 133 |
+
51 12 49 1
|
| 134 |
+
52 12 50 1
|
| 135 |
+
53 13 51 1
|
| 136 |
+
54 14 52 1
|
| 137 |
+
55 14 53 1
|
| 138 |
+
56 15 54 1
|
| 139 |
+
57 15 55 1
|
| 140 |
+
58 18 56 1
|
| 141 |
+
59 19 57 1
|
| 142 |
+
60 19 58 1
|
| 143 |
+
61 22 59 1
|
| 144 |
+
62 23 60 1
|
| 145 |
+
63 25 61 1
|
| 146 |
+
64 28 62 1
|
| 147 |
+
65 28 63 1
|
| 148 |
+
66 31 64 1
|
| 149 |
+
67 32 65 1
|
| 150 |
+
68 32 66 1
|
| 151 |
+
69 33 67 1
|
| 152 |
+
70 33 68 1
|
| 153 |
+
71 33 69 1
|
| 154 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 155 |
+
1 177 1
|
| 156 |
+
|
1ta6/1ta6_ligand.sdf
ADDED
|
@@ -0,0 +1,146 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ta6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
69 71 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.3540 -15.5110 24.5110 C 0 0 0 0 0
|
| 6 |
+
19.6950 -14.8060 24.2940 C 0 0 0 0 0
|
| 7 |
+
18.6080 -16.7810 25.3240 C 0 0 0 0 0
|
| 8 |
+
20.3820 -14.4750 25.5970 C 0 0 0 0 0
|
| 9 |
+
19.2390 -16.4650 26.6590 C 0 0 0 0 0
|
| 10 |
+
20.5600 -15.7250 26.4480 C 0 0 0 0 0
|
| 11 |
+
17.1190 -14.5420 22.5670 C 0 0 0 0 0
|
| 12 |
+
16.0610 -14.0490 23.0210 O 0 0 0 0 0
|
| 13 |
+
16.5390 -16.7740 23.3160 N 0 3 0 0 0
|
| 14 |
+
17.6790 -15.8310 23.1550 C 0 0 0 0 0
|
| 15 |
+
17.7960 -13.9860 21.5400 N 0 0 0 0 0
|
| 16 |
+
18.9950 -14.5580 20.8960 C 0 0 0 0 0
|
| 17 |
+
17.3940 -12.7490 20.8620 C 0 0 0 0 0
|
| 18 |
+
18.2040 -12.8090 19.5720 C 0 0 0 0 0
|
| 19 |
+
19.4760 -13.4040 20.0290 C 0 0 0 0 0
|
| 20 |
+
15.8980 -12.7300 20.5530 C 0 0 0 0 0
|
| 21 |
+
15.3430 -13.7480 20.1180 O 0 0 0 0 0
|
| 22 |
+
15.2450 -11.6060 20.8350 N 0 0 0 0 0
|
| 23 |
+
13.8170 -11.4050 20.6020 C 0 0 0 0 0
|
| 24 |
+
13.0030 -11.4100 21.8720 C 0 0 0 0 0
|
| 25 |
+
12.1660 -12.4880 22.1520 C 0 0 0 0 0
|
| 26 |
+
11.2890 -12.4260 23.2580 C 0 0 0 0 0
|
| 27 |
+
11.2650 -11.3160 24.0760 C 0 0 0 0 0
|
| 28 |
+
12.1010 -10.2150 23.8200 C 0 0 0 0 0
|
| 29 |
+
12.9630 -10.2770 22.7080 C 0 0 0 0 0
|
| 30 |
+
12.0610 -8.8120 24.7990 Cl 0 0 0 0 0
|
| 31 |
+
12.4020 -13.6620 21.4670 O 0 0 0 0 0
|
| 32 |
+
12.9340 -14.7070 22.2930 C 0 0 0 0 0
|
| 33 |
+
12.7020 -16.0660 21.6720 C 0 0 0 0 0
|
| 34 |
+
12.6950 -17.0820 22.3680 O 0 0 0 0 0
|
| 35 |
+
12.5300 -16.0900 20.3550 N 0 0 0 0 0
|
| 36 |
+
12.2590 -17.3040 19.5830 C 0 0 0 0 0
|
| 37 |
+
10.8600 -17.8440 19.8860 C 0 0 0 0 0
|
| 38 |
+
17.6710 -14.8615 25.0585 H 0 0 0 0 0
|
| 39 |
+
19.5059 -13.8728 23.7635 H 0 0 0 0 0
|
| 40 |
+
20.3432 -15.4761 23.7293 H 0 0 0 0 0
|
| 41 |
+
19.2890 -17.4206 24.7625 H 0 0 0 0 0
|
| 42 |
+
17.6526 -17.2748 25.5014 H 0 0 0 0 0
|
| 43 |
+
19.7684 -13.7608 26.1460 H 0 0 0 0 0
|
| 44 |
+
21.3642 -14.0554 25.3795 H 0 0 0 0 0
|
| 45 |
+
19.4293 -17.3944 27.1957 H 0 0 0 0 0
|
| 46 |
+
18.5623 -15.8351 27.2364 H 0 0 0 0 0
|
| 47 |
+
20.9415 -15.4226 27.4232 H 0 0 0 0 0
|
| 48 |
+
21.2477 -16.3946 25.9315 H 0 0 0 0 0
|
| 49 |
+
16.8784 -17.6519 23.7092 H 0 0 0 0 0
|
| 50 |
+
15.8465 -16.3645 23.9430 H 0 0 0 0 0
|
| 51 |
+
16.1135 -16.9497 22.4058 H 0 0 0 0 0
|
| 52 |
+
18.4319 -16.2834 22.5095 H 0 0 0 0 0
|
| 53 |
+
18.7865 -15.4645 20.3278 H 0 0 0 0 0
|
| 54 |
+
19.7441 -14.9005 21.6098 H 0 0 0 0 0
|
| 55 |
+
17.5721 -11.8571 21.4628 H 0 0 0 0 0
|
| 56 |
+
18.3307 -11.8354 19.0986 H 0 0 0 0 0
|
| 57 |
+
17.7176 -13.3863 18.7857 H 0 0 0 0 0
|
| 58 |
+
20.1222 -13.7206 19.2103 H 0 0 0 0 0
|
| 59 |
+
20.1133 -12.6998 20.5639 H 0 0 0 0 0
|
| 60 |
+
15.7756 -10.8347 21.2400 H 0 0 0 0 0
|
| 61 |
+
13.4643 -12.2274 19.9796 H 0 0 0 0 0
|
| 62 |
+
13.6924 -10.4290 20.1329 H 0 0 0 0 0
|
| 63 |
+
10.6244 -13.2643 23.4669 H 0 0 0 0 0
|
| 64 |
+
10.5898 -11.2920 24.9313 H 0 0 0 0 0
|
| 65 |
+
13.6133 -9.4299 22.4895 H 0 0 0 0 0
|
| 66 |
+
12.4320 -14.6759 23.2600 H 0 0 0 0 0
|
| 67 |
+
14.0075 -14.5525 22.4014 H 0 0 0 0 0
|
| 68 |
+
12.5906 -15.2062 19.8494 H 0 0 0 0 0
|
| 69 |
+
12.9934 -18.0625 19.8540 H 0 0 0 0 0
|
| 70 |
+
12.3196 -17.0646 18.5213 H 0 0 0 0 0
|
| 71 |
+
10.7849 -18.0795 20.9476 H 0 0 0 0 0
|
| 72 |
+
10.1168 -17.0901 19.6263 H 0 0 0 0 0
|
| 73 |
+
10.6851 -18.7458 19.2992 H 0 0 0 0 0
|
| 74 |
+
1 2 1 0 0 0
|
| 75 |
+
1 3 1 0 0 0
|
| 76 |
+
10 1 1 0 0 0
|
| 77 |
+
2 4 1 0 0 0
|
| 78 |
+
3 5 1 0 0 0
|
| 79 |
+
4 6 1 0 0 0
|
| 80 |
+
5 6 1 0 0 0
|
| 81 |
+
7 8 2 0 0 0
|
| 82 |
+
7 10 1 0 0 0
|
| 83 |
+
7 11 1 0 0 0
|
| 84 |
+
10 9 1 0 0 0
|
| 85 |
+
11 12 1 0 0 0
|
| 86 |
+
11 13 1 0 0 0
|
| 87 |
+
12 15 1 0 0 0
|
| 88 |
+
13 14 1 0 0 0
|
| 89 |
+
13 16 1 0 0 0
|
| 90 |
+
14 15 1 0 0 0
|
| 91 |
+
16 17 2 0 0 0
|
| 92 |
+
16 18 1 0 0 0
|
| 93 |
+
18 19 1 0 0 0
|
| 94 |
+
19 20 1 0 0 0
|
| 95 |
+
20 21 4 0 0 0
|
| 96 |
+
20 25 4 0 0 0
|
| 97 |
+
21 22 4 0 0 0
|
| 98 |
+
21 27 1 0 0 0
|
| 99 |
+
22 23 4 0 0 0
|
| 100 |
+
23 24 4 0 0 0
|
| 101 |
+
24 25 4 0 0 0
|
| 102 |
+
24 26 1 0 0 0
|
| 103 |
+
27 28 1 0 0 0
|
| 104 |
+
28 29 1 0 0 0
|
| 105 |
+
29 30 2 0 0 0
|
| 106 |
+
29 31 1 0 0 0
|
| 107 |
+
31 32 1 0 0 0
|
| 108 |
+
32 33 1 0 0 0
|
| 109 |
+
1 34 1 0 0 0
|
| 110 |
+
2 35 1 0 0 0
|
| 111 |
+
2 36 1 0 0 0
|
| 112 |
+
3 37 1 0 0 0
|
| 113 |
+
3 38 1 0 0 0
|
| 114 |
+
4 39 1 0 0 0
|
| 115 |
+
4 40 1 0 0 0
|
| 116 |
+
5 41 1 0 0 0
|
| 117 |
+
5 42 1 0 0 0
|
| 118 |
+
6 43 1 0 0 0
|
| 119 |
+
6 44 1 0 0 0
|
| 120 |
+
9 45 1 0 0 0
|
| 121 |
+
9 46 1 0 0 0
|
| 122 |
+
9 47 1 0 0 0
|
| 123 |
+
10 48 1 0 0 0
|
| 124 |
+
12 49 1 0 0 0
|
| 125 |
+
12 50 1 0 0 0
|
| 126 |
+
13 51 1 0 0 0
|
| 127 |
+
14 52 1 0 0 0
|
| 128 |
+
14 53 1 0 0 0
|
| 129 |
+
15 54 1 0 0 0
|
| 130 |
+
15 55 1 0 0 0
|
| 131 |
+
18 56 1 0 0 0
|
| 132 |
+
19 57 1 0 0 0
|
| 133 |
+
19 58 1 0 0 0
|
| 134 |
+
22 59 1 0 0 0
|
| 135 |
+
23 60 1 0 0 0
|
| 136 |
+
25 61 1 0 0 0
|
| 137 |
+
28 62 1 0 0 0
|
| 138 |
+
28 63 1 0 0 0
|
| 139 |
+
31 64 1 0 0 0
|
| 140 |
+
32 65 1 0 0 0
|
| 141 |
+
32 66 1 0 0 0
|
| 142 |
+
33 67 1 0 0 0
|
| 143 |
+
33 68 1 0 0 0
|
| 144 |
+
33 69 1 0 0 0
|
| 145 |
+
M END
|
| 146 |
+
$$$$
|
1ta6/1ta6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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See raw diff
|
|
|
1ta6/1ta6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|