Add batch 22
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1b6k/1b6k_ligand.mol2 +225 -0
- 1b6k/1b6k_ligand.sdf +215 -0
- 1b6k/1b6k_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1b6k/1b6k_protein_processed_fix.pdb +0 -0
- 1ga8/1ga8_ligand.mol2 +105 -0
- 1ga8/1ga8_ligand.sdf +95 -0
- 1ga8/1ga8_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1ga8/1ga8_protein_processed_fix.pdb +0 -0
- 1h28/1h28_ligand.mol2 +340 -0
- 1h28/1h28_ligand.sdf +330 -0
- 1h28/1h28_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1h28/1h28_protein_processed_fix.pdb +0 -0
- 1kvo/1kvo_ligand.mol2 +162 -0
- 1kvo/1kvo_ligand.sdf +154 -0
- 1kvo/1kvo_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1kvo/1kvo_protein_processed_fix.pdb +0 -0
- 1nqc/1nqc_ligand.mol2 +140 -0
- 1nqc/1nqc_ligand.sdf +130 -0
- 1nqc/1nqc_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1nqc/1nqc_protein_processed_fix.pdb +0 -0
- 1r17/1r17_ligand.mol2 +355 -0
- 1r17/1r17_ligand.sdf +339 -0
- 1r17/1r17_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1r17/1r17_protein_processed_fix.pdb +0 -0
- 1u2y/1u2y_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1u2y/1u2y_protein_processed_fix.pdb +0 -0
- 1zhk/1zhk_ligand.mol2 +425 -0
- 1zhk/1zhk_ligand.sdf +419 -0
- 1zhk/1zhk_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1zhk/1zhk_protein_processed_fix.pdb +0 -0
- 1zm6/1zm6_ligand.mol2 +182 -0
- 1zm6/1zm6_ligand.sdf +174 -0
- 1zm6/1zm6_protein_esmfold_aligned_tr_fix.pdb +930 -0
- 1zm6/1zm6_protein_processed_fix.pdb +0 -0
- 2b5j/2b5j_ligand.mol2 +95 -0
- 2b5j/2b5j_ligand.sdf +85 -0
- 2b5j/2b5j_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2b5j/2b5j_protein_processed_fix.pdb +0 -0
- 2dwx/2dwx_ligand.mol2 +254 -0
- 2dwx/2dwx_ligand.sdf +244 -0
- 2dwx/2dwx_protein_esmfold_aligned_tr_fix.pdb +1023 -0
- 2dwx/2dwx_protein_processed_fix.pdb +0 -0
- 2ewp/2ewp_ligand.mol2 +144 -0
- 2ewp/2ewp_ligand.sdf +134 -0
- 2ewp/2ewp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2ewp/2ewp_protein_processed_fix.pdb +0 -0
- 2f6z/2f6z_ligand.mol2 +130 -0
- 2f6z/2f6z_ligand.sdf +124 -0
- 2f6z/2f6z_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2f6z/2f6z_protein_processed_fix.pdb +0 -0
1b6k/1b6k_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1b6k_ligand
|
| 7 |
+
103 106 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 3.9510 3.5910 8.4490 C.3 1 PI5 -0.0154
|
| 14 |
+
2 C2 3.3590 2.3660 9.1930 C.3 1 PI5 0.0387
|
| 15 |
+
3 C3 3.5310 4.1510 10.6590 C.2 1 PI5 0.1808
|
| 16 |
+
4 O4 3.5450 4.7720 11.7270 O.2 1 PI5 -0.3967
|
| 17 |
+
5 C5 3.8500 4.8040 9.3470 C.3 1 PI5 0.0394
|
| 18 |
+
6 N6 3.2290 2.8450 10.5950 N.am 1 PI5 -0.2513
|
| 19 |
+
7 C7 2.9040 2.0930 11.8060 C.3 1 PI5 0.1358
|
| 20 |
+
8 C8 1.6140 1.2640 11.5730 C.3 1 PI5 -0.0061
|
| 21 |
+
9 C9 1.2720 0.4580 12.8120 C.3 1 PI5 -0.0584
|
| 22 |
+
10 C10 0.4560 2.1860 11.2480 C.3 1 PI5 -0.0584
|
| 23 |
+
11 C11 4.1080 1.2140 12.1230 C.2 1 PI5 0.2026
|
| 24 |
+
12 O12 4.2510 0.1030 11.5900 O.2 1 PI5 -0.3945
|
| 25 |
+
13 N13 4.9930 1.7390 12.9650 N.am 1 PI5 -0.2775
|
| 26 |
+
14 C14 6.2090 1.0250 13.3620 C.3 1 PI5 0.0809
|
| 27 |
+
15 C15 7.4370 1.8970 13.1060 C.3 1 PI5 0.0015
|
| 28 |
+
16 C16 7.5970 2.2990 11.6700 C.ar 1 PI5 -0.0515
|
| 29 |
+
17 C17 7.8070 1.3430 10.6840 C.ar 1 PI5 -0.0687
|
| 30 |
+
18 C18 7.5140 3.6360 11.2900 C.ar 1 PI5 -0.0687
|
| 31 |
+
19 C19 7.9270 1.7030 9.3540 C.ar 1 PI5 -0.0398
|
| 32 |
+
20 C20 7.6330 4.0090 9.9640 C.ar 1 PI5 -0.0398
|
| 33 |
+
21 C21 7.8380 3.0360 9.0010 C.ar 1 PI5 0.0805
|
| 34 |
+
22 C22 6.1730 0.6200 14.8240 C.3 1 PI5 0.1191
|
| 35 |
+
23 C23 4.9850 -0.2890 15.1060 C.3 1 PI5 -0.0025
|
| 36 |
+
24 O24 7.3840 -0.0730 15.1370 O.3 1 PI5 -0.3841
|
| 37 |
+
25 O25 7.9460 3.3900 7.6750 O.3 1 PI5 -0.3376
|
| 38 |
+
26 N26 5.0220 -0.6580 16.5240 N.4 1 PI5 0.2493
|
| 39 |
+
27 C27 4.8090 -2.1090 16.8080 C.3 1 PI5 0.0748
|
| 40 |
+
28 C28 3.4070 -2.5610 16.3990 C.3 1 PI5 0.0366
|
| 41 |
+
29 C29 3.2560 -4.0520 16.5240 C.ar 1 PI5 -0.0460
|
| 42 |
+
30 C30 3.2090 -4.6630 17.7790 C.ar 1 PI5 -0.0684
|
| 43 |
+
31 C31 3.2090 -6.0390 17.9030 C.ar 1 PI5 -0.0396
|
| 44 |
+
32 C32 3.2850 -4.8640 15.3950 C.ar 1 PI5 -0.0684
|
| 45 |
+
33 C33 3.2870 -6.2380 15.5090 C.ar 1 PI5 -0.0396
|
| 46 |
+
34 C34 3.2550 -6.8200 16.7620 C.ar 1 PI5 0.0840
|
| 47 |
+
35 O35 3.2990 -8.1900 16.8510 O.3 1 PI5 -0.3224
|
| 48 |
+
36 C36 3.8180 -8.8460 17.9920 C.3 1 PI5 0.0707
|
| 49 |
+
37 C37 5.8340 -3.1040 16.2610 C.2 1 PI5 0.2286
|
| 50 |
+
38 O38 6.0910 -3.1640 15.0560 O.2 1 PI5 -0.3905
|
| 51 |
+
39 N39 6.3990 -3.8970 17.1670 N.am 1 PI5 -0.2606
|
| 52 |
+
40 C40 7.3890 -4.9310 16.8300 C.3 1 PI5 0.1335
|
| 53 |
+
41 C41 7.0690 -6.0100 17.8670 C.2 1 PI5 0.2019
|
| 54 |
+
42 O42 7.2130 -5.7790 19.0760 O.2 1 PI5 -0.3945
|
| 55 |
+
43 C43 8.8560 -4.4570 17.0510 C.3 1 PI5 -0.0037
|
| 56 |
+
44 C44 9.2160 -3.3310 16.0840 C.3 1 PI5 -0.0491
|
| 57 |
+
45 C45 9.8250 -5.6170 16.8520 C.3 1 PI5 -0.0582
|
| 58 |
+
46 C46 9.5520 -3.7930 14.6950 C.3 1 PI5 -0.0648
|
| 59 |
+
47 N47 6.5900 -7.1610 17.4020 N.am 1 PI5 -0.2850
|
| 60 |
+
48 C48 6.2670 -8.2470 18.3150 C.3 1 PI5 0.0334
|
| 61 |
+
49 C49 5.2680 -9.2710 17.7810 C.3 1 PI5 -0.0051
|
| 62 |
+
50 H1 5.0061 3.3997 8.2037 H 1 PI5 0.0309
|
| 63 |
+
51 H2 3.3855 3.7691 7.5224 H 1 PI5 0.0309
|
| 64 |
+
52 H3 4.0384 1.5029 9.1332 H 1 PI5 0.0525
|
| 65 |
+
53 H4 2.3781 2.0900 8.7787 H 1 PI5 0.0525
|
| 66 |
+
54 H5 3.0453 5.4812 9.0249 H 1 PI5 0.0503
|
| 67 |
+
55 H6 4.7998 5.3572 9.3897 H 1 PI5 0.0503
|
| 68 |
+
56 H7 2.7320 2.7876 12.6414 H 1 PI5 0.0804
|
| 69 |
+
57 H8 1.7780 0.5772 10.7296 H 1 PI5 0.0343
|
| 70 |
+
58 H9 0.3560 -0.1232 12.6300 H 1 PI5 0.0234
|
| 71 |
+
59 H10 1.1112 1.1398 13.6601 H 1 PI5 0.0234
|
| 72 |
+
60 H11 2.1008 -0.2270 13.0442 H 1 PI5 0.0234
|
| 73 |
+
61 H12 0.6965 2.7742 10.3502 H 1 PI5 0.0234
|
| 74 |
+
62 H13 0.2793 2.8653 12.0949 H 1 PI5 0.0234
|
| 75 |
+
63 H14 -0.4483 1.5877 11.0629 H 1 PI5 0.0234
|
| 76 |
+
64 H15 4.8231 2.6506 13.3393 H 1 PI5 0.1857
|
| 77 |
+
65 H16 6.2890 0.1138 12.7511 H 1 PI5 0.0604
|
| 78 |
+
66 H17 8.3323 1.3360 13.4122 H 1 PI5 0.0428
|
| 79 |
+
67 H18 7.3495 2.8088 13.7150 H 1 PI5 0.0428
|
| 80 |
+
68 H19 7.8780 0.2976 10.9617 H 1 PI5 0.0530
|
| 81 |
+
69 H20 7.3536 4.3964 12.0457 H 1 PI5 0.0530
|
| 82 |
+
70 H21 8.0894 0.9461 8.5952 H 1 PI5 0.0525
|
| 83 |
+
71 H22 7.5664 5.0533 9.6812 H 1 PI5 0.0525
|
| 84 |
+
72 H23 6.0928 1.5220 15.4484 H 1 PI5 0.0672
|
| 85 |
+
73 H24 5.0512 -1.1934 14.4834 H 1 PI5 0.0841
|
| 86 |
+
74 H25 4.0478 0.2419 14.8831 H 1 PI5 0.0841
|
| 87 |
+
75 H26 7.4561 -0.8457 14.5890 H 1 PI5 0.2101
|
| 88 |
+
76 H27 7.2554 2.9672 7.1783 H 1 PI5 0.2458
|
| 89 |
+
77 H28 4.3022 -0.1378 17.0008 H 1 PI5 0.2038
|
| 90 |
+
78 H29 5.9239 -0.3974 16.8909 H 1 PI5 0.2038
|
| 91 |
+
79 H30 4.8660 -2.1982 17.9029 H 1 PI5 0.1121
|
| 92 |
+
80 H31 3.2269 -2.2689 15.3539 H 1 PI5 0.0486
|
| 93 |
+
81 H32 2.6681 -2.0702 17.0495 H 1 PI5 0.0486
|
| 94 |
+
82 H33 3.1719 -4.0474 18.6705 H 1 PI5 0.0530
|
| 95 |
+
83 H34 3.1734 -6.5013 18.8828 H 1 PI5 0.0525
|
| 96 |
+
84 H35 3.3063 -4.4098 14.4110 H 1 PI5 0.0530
|
| 97 |
+
85 H36 3.3135 -6.8584 14.6205 H 1 PI5 0.0525
|
| 98 |
+
86 H37 3.2101 -9.7393 18.1982 H 1 PI5 0.0611
|
| 99 |
+
87 H38 3.7676 -8.1616 18.8517 H 1 PI5 0.0611
|
| 100 |
+
88 H39 6.1375 -3.7845 18.1256 H 1 PI5 0.1885
|
| 101 |
+
89 H40 7.2594 -5.2903 15.7985 H 1 PI5 0.0803
|
| 102 |
+
90 H41 8.9525 -4.0843 18.0814 H 1 PI5 0.0345
|
| 103 |
+
91 H42 10.0869 -2.7946 16.4887 H 1 PI5 0.0267
|
| 104 |
+
92 H43 8.3592 -2.6441 16.0207 H 1 PI5 0.0267
|
| 105 |
+
93 H44 9.5699 -6.4310 17.5465 H 1 PI5 0.0235
|
| 106 |
+
94 H45 10.8517 -5.2751 17.0492 H 1 PI5 0.0235
|
| 107 |
+
95 H46 9.7525 -5.9819 15.8169 H 1 PI5 0.0235
|
| 108 |
+
96 H47 9.7975 -2.9228 14.0685 H 1 PI5 0.0230
|
| 109 |
+
97 H48 8.6885 -4.3220 14.2656 H 1 PI5 0.0230
|
| 110 |
+
98 H49 10.4162 -4.4725 14.7335 H 1 PI5 0.0230
|
| 111 |
+
99 H50 6.4511 -7.2804 16.4189 H 1 PI5 0.1851
|
| 112 |
+
100 H51 7.2002 -8.7765 18.5573 H 1 PI5 0.0521
|
| 113 |
+
101 H52 5.8464 -7.8072 19.2313 H 1 PI5 0.0521
|
| 114 |
+
102 H53 5.4424 -9.4034 16.7030 H 1 PI5 0.0310
|
| 115 |
+
103 H54 5.4333 -10.2270 18.2994 H 1 PI5 0.0310
|
| 116 |
+
@<TRIPOS>BOND
|
| 117 |
+
1 5 1 1
|
| 118 |
+
2 1 2 1
|
| 119 |
+
3 2 6 1
|
| 120 |
+
4 6 7 1
|
| 121 |
+
5 6 3 am
|
| 122 |
+
6 3 5 1
|
| 123 |
+
7 3 4 2
|
| 124 |
+
8 7 11 1
|
| 125 |
+
9 7 8 1
|
| 126 |
+
10 8 10 1
|
| 127 |
+
11 8 9 1
|
| 128 |
+
12 11 13 am
|
| 129 |
+
13 11 12 2
|
| 130 |
+
14 13 14 1
|
| 131 |
+
15 14 22 1
|
| 132 |
+
16 14 15 1
|
| 133 |
+
17 15 16 1
|
| 134 |
+
18 16 18 ar
|
| 135 |
+
19 16 17 ar
|
| 136 |
+
20 17 19 ar
|
| 137 |
+
21 19 21 ar
|
| 138 |
+
22 21 25 1
|
| 139 |
+
23 21 20 ar
|
| 140 |
+
24 18 20 ar
|
| 141 |
+
25 22 24 1
|
| 142 |
+
26 22 23 1
|
| 143 |
+
27 23 26 1
|
| 144 |
+
28 26 27 1
|
| 145 |
+
29 27 37 1
|
| 146 |
+
30 27 28 1
|
| 147 |
+
31 28 29 1
|
| 148 |
+
32 29 32 ar
|
| 149 |
+
33 29 30 ar
|
| 150 |
+
34 30 31 ar
|
| 151 |
+
35 31 34 ar
|
| 152 |
+
36 34 35 1
|
| 153 |
+
37 34 33 ar
|
| 154 |
+
38 33 32 ar
|
| 155 |
+
39 35 36 1
|
| 156 |
+
40 36 49 1
|
| 157 |
+
41 49 48 1
|
| 158 |
+
42 48 47 1
|
| 159 |
+
43 47 41 am
|
| 160 |
+
44 41 42 2
|
| 161 |
+
45 41 40 1
|
| 162 |
+
46 40 43 1
|
| 163 |
+
47 40 39 1
|
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@<TRIPOS>SUBSTRUCTURE
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1 PI5 1
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|
1b6k/1b6k_ligand.sdf
ADDED
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@@ -0,0 +1,215 @@
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1b6k_ligand
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-I-interpret-
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|
| 204 |
+
45 94 1 0 0 0
|
| 205 |
+
45 95 1 0 0 0
|
| 206 |
+
46 96 1 0 0 0
|
| 207 |
+
46 97 1 0 0 0
|
| 208 |
+
46 98 1 0 0 0
|
| 209 |
+
47 99 1 0 0 0
|
| 210 |
+
48100 1 0 0 0
|
| 211 |
+
48101 1 0 0 0
|
| 212 |
+
49102 1 0 0 0
|
| 213 |
+
49103 1 0 0 0
|
| 214 |
+
M END
|
| 215 |
+
$$$$
|
1b6k/1b6k_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1b6k/1b6k_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ga8/1ga8_ligand.mol2
ADDED
|
@@ -0,0 +1,105 @@
|
|
|
|
|
|
|
|
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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 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1ga8_ligand
|
| 7 |
+
44 45 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 22.0250 53.8210 65.7730 C.3 1 DEL 0.1882
|
| 14 |
+
2 C2 22.2850 52.4600 65.2110 C.3 1 DEL 0.1317
|
| 15 |
+
3 C3 22.3020 51.4870 66.3830 C.3 1 DEL 0.0882
|
| 16 |
+
4 C4 23.4690 51.8960 67.3350 C.3 1 DEL 0.0044
|
| 17 |
+
5 C5 23.3490 53.1940 67.9100 C.3 1 DEL 0.0872
|
| 18 |
+
6 C6 24.3150 53.6290 68.7050 C.3 1 DEL 0.0706
|
| 19 |
+
7 O1 21.7810 55.0960 65.1450 O.3 1 DEL -0.3401
|
| 20 |
+
8 O2 21.2400 52.1370 64.3110 O.3 1 DEL -0.3842
|
| 21 |
+
9 O3 22.5470 50.2100 65.8510 O.3 1 DEL -0.3890
|
| 22 |
+
10 O5 23.0970 54.1580 66.7490 O.3 1 DEL -0.3431
|
| 23 |
+
11 O6 24.6960 52.8350 69.8700 O.3 1 DEL -0.3925
|
| 24 |
+
12 C1' 21.0220 59.1670 65.1150 C.3 1 DEL 0.1854
|
| 25 |
+
13 C2' 22.2330 58.7350 66.0030 C.3 1 DEL 0.1339
|
| 26 |
+
14 C3' 22.7010 57.3390 65.5460 C.3 1 DEL 0.1144
|
| 27 |
+
15 C4' 21.5020 56.4040 65.7220 C.3 1 DEL 0.1184
|
| 28 |
+
16 C5' 20.2600 56.8190 64.8730 C.3 1 DEL 0.1134
|
| 29 |
+
17 C6' 19.0260 55.9150 65.0600 C.3 1 DEL 0.0730
|
| 30 |
+
18 O1' 20.5870 60.4390 65.5360 O.3 1 DEL -0.3649
|
| 31 |
+
19 O2' 23.2910 59.6660 65.8500 O.3 1 DEL -0.3841
|
| 32 |
+
20 O3' 23.8170 56.9390 66.3790 O.3 1 DEL -0.3864
|
| 33 |
+
21 O5' 19.9380 58.1860 65.2550 O.3 1 DEL -0.3407
|
| 34 |
+
22 O6' 18.1150 56.1080 63.9880 O.3 1 DEL -0.3924
|
| 35 |
+
23 H1 21.0998 53.6501 66.3428 H 1 DEL 0.0937
|
| 36 |
+
24 H2 23.2511 52.4371 64.6855 H 1 DEL 0.0670
|
| 37 |
+
25 H3 21.3436 51.5042 66.9226 H 1 DEL 0.0621
|
| 38 |
+
26 H4 24.4062 51.8626 66.7602 H 1 DEL 0.0317
|
| 39 |
+
27 H5 23.5147 51.1628 68.1537 H 1 DEL 0.0317
|
| 40 |
+
28 H6 22.4435 53.1745 68.5342 H 1 DEL 0.0621
|
| 41 |
+
29 H7 24.0034 54.6159 69.0778 H 1 DEL 0.0583
|
| 42 |
+
30 H8 25.2161 53.7394 68.0838 H 1 DEL 0.0583
|
| 43 |
+
31 H9 20.4067 52.1856 64.7645 H 1 DEL 0.2101
|
| 44 |
+
32 H10 21.8336 49.9669 65.2727 H 1 DEL 0.2099
|
| 45 |
+
33 H11 25.3967 53.2754 70.3366 H 1 DEL 0.2095
|
| 46 |
+
34 H12 21.3345 59.2161 64.0615 H 1 DEL 0.0935
|
| 47 |
+
35 H13 21.9258 58.6973 67.0585 H 1 DEL 0.0671
|
| 48 |
+
36 H14 23.0135 57.3581 64.4915 H 1 DEL 0.0648
|
| 49 |
+
37 H15 21.2500 56.3353 66.7905 H 1 DEL 0.0651
|
| 50 |
+
38 H16 20.5391 56.7922 63.8094 H 1 DEL 0.0647
|
| 51 |
+
39 H17 18.5303 56.1672 66.0090 H 1 DEL 0.0584
|
| 52 |
+
40 H18 19.3454 54.8626 65.0814 H 1 DEL 0.0584
|
| 53 |
+
41 H19 21.2970 61.0630 65.4402 H 1 DEL 0.2126
|
| 54 |
+
42 H20 24.0312 59.3922 66.3788 H 1 DEL 0.2101
|
| 55 |
+
43 H21 24.5415 57.5388 66.2453 H 1 DEL 0.2100
|
| 56 |
+
44 H22 17.3584 55.5471 64.1120 H 1 DEL 0.2095
|
| 57 |
+
@<TRIPOS>BOND
|
| 58 |
+
1 1 2 1
|
| 59 |
+
2 7 1 1
|
| 60 |
+
3 1 10 1
|
| 61 |
+
4 2 3 1
|
| 62 |
+
5 2 8 1
|
| 63 |
+
6 3 4 1
|
| 64 |
+
7 3 9 1
|
| 65 |
+
8 5 4 1
|
| 66 |
+
9 5 6 1
|
| 67 |
+
10 10 5 1
|
| 68 |
+
11 6 11 1
|
| 69 |
+
12 15 7 1
|
| 70 |
+
13 13 12 1
|
| 71 |
+
14 12 18 1
|
| 72 |
+
15 12 21 1
|
| 73 |
+
16 14 13 1
|
| 74 |
+
17 13 19 1
|
| 75 |
+
18 14 15 1
|
| 76 |
+
19 14 20 1
|
| 77 |
+
20 15 16 1
|
| 78 |
+
21 16 17 1
|
| 79 |
+
22 16 21 1
|
| 80 |
+
23 17 22 1
|
| 81 |
+
24 1 23 1
|
| 82 |
+
25 2 24 1
|
| 83 |
+
26 3 25 1
|
| 84 |
+
27 4 26 1
|
| 85 |
+
28 4 27 1
|
| 86 |
+
29 5 28 1
|
| 87 |
+
30 6 29 1
|
| 88 |
+
31 6 30 1
|
| 89 |
+
32 8 31 1
|
| 90 |
+
33 9 32 1
|
| 91 |
+
34 11 33 1
|
| 92 |
+
35 12 34 1
|
| 93 |
+
36 13 35 1
|
| 94 |
+
37 14 36 1
|
| 95 |
+
38 15 37 1
|
| 96 |
+
39 16 38 1
|
| 97 |
+
40 17 39 1
|
| 98 |
+
41 17 40 1
|
| 99 |
+
42 18 41 1
|
| 100 |
+
43 19 42 1
|
| 101 |
+
44 20 43 1
|
| 102 |
+
45 22 44 1
|
| 103 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 104 |
+
1 DEL 1
|
| 105 |
+
|
1ga8/1ga8_ligand.sdf
ADDED
|
@@ -0,0 +1,95 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1ga8_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
44 45 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
22.0250 53.8210 65.7730 C 0 0 0 0 0
|
| 6 |
+
22.2850 52.4600 65.2110 C 0 0 0 0 0
|
| 7 |
+
22.3020 51.4870 66.3830 C 0 0 0 0 0
|
| 8 |
+
23.4690 51.8960 67.3350 C 0 0 0 0 0
|
| 9 |
+
23.3490 53.1940 67.9100 C 0 0 0 0 0
|
| 10 |
+
24.3150 53.6290 68.7050 C 0 0 0 0 0
|
| 11 |
+
21.7810 55.0960 65.1450 O 0 0 0 0 0
|
| 12 |
+
21.2400 52.1370 64.3110 O 0 0 0 0 0
|
| 13 |
+
22.5470 50.2100 65.8510 O 0 0 0 0 0
|
| 14 |
+
23.0970 54.1580 66.7490 O 0 0 0 0 0
|
| 15 |
+
24.6960 52.8350 69.8700 O 0 0 0 0 0
|
| 16 |
+
21.0220 59.1670 65.1150 C 0 0 0 0 0
|
| 17 |
+
22.2330 58.7350 66.0030 C 0 0 0 0 0
|
| 18 |
+
22.7010 57.3390 65.5460 C 0 0 0 0 0
|
| 19 |
+
21.5020 56.4040 65.7220 C 0 0 0 0 0
|
| 20 |
+
20.2600 56.8190 64.8730 C 0 0 0 0 0
|
| 21 |
+
19.0260 55.9150 65.0600 C 0 0 0 0 0
|
| 22 |
+
20.5870 60.4390 65.5360 O 0 0 0 0 0
|
| 23 |
+
23.2910 59.6660 65.8500 O 0 0 0 0 0
|
| 24 |
+
23.8170 56.9390 66.3790 O 0 0 0 0 0
|
| 25 |
+
19.9380 58.1860 65.2550 O 0 0 0 0 0
|
| 26 |
+
18.1150 56.1080 63.9880 O 0 0 0 0 0
|
| 27 |
+
20.9962 53.5367 65.9938 H 0 0 0 0 0
|
| 28 |
+
23.2327 52.4143 64.6744 H 0 0 0 0 0
|
| 29 |
+
21.3635 51.4954 66.9373 H 0 0 0 0 0
|
| 30 |
+
24.3786 51.9004 66.7345 H 0 0 0 0 0
|
| 31 |
+
23.4663 51.1843 68.1605 H 0 0 0 0 0
|
| 32 |
+
22.5265 53.1338 68.6227 H 0 0 0 0 0
|
| 33 |
+
23.9350 54.5634 69.1180 H 0 0 0 0 0
|
| 34 |
+
25.2055 53.6452 68.0767 H 0 0 0 0 0
|
| 35 |
+
21.2447 52.7596 63.5802 H 0 0 0 0 0
|
| 36 |
+
21.8261 49.9643 65.2666 H 0 0 0 0 0
|
| 37 |
+
25.4040 53.2800 70.3415 H 0 0 0 0 0
|
| 38 |
+
21.3181 59.2121 64.0669 H 0 0 0 0 0
|
| 39 |
+
21.9366 58.7051 67.0515 H 0 0 0 0 0
|
| 40 |
+
23.0342 57.3194 64.5083 H 0 0 0 0 0
|
| 41 |
+
21.3197 56.4256 66.7964 H 0 0 0 0 0
|
| 42 |
+
20.5171 56.7204 63.8183 H 0 0 0 0 0
|
| 43 |
+
18.5340 56.1698 65.9987 H 0 0 0 0 0
|
| 44 |
+
19.3445 54.8727 65.0764 H 0 0 0 0 0
|
| 45 |
+
19.8422 60.7158 64.9972 H 0 0 0 0 0
|
| 46 |
+
24.0332 59.3979 66.3966 H 0 0 0 0 0
|
| 47 |
+
24.1219 56.0700 66.1079 H 0 0 0 0 0
|
| 48 |
+
17.3504 55.5412 64.1133 H 0 0 0 0 0
|
| 49 |
+
1 2 1 0 0 0
|
| 50 |
+
7 1 1 0 0 0
|
| 51 |
+
1 10 1 0 0 0
|
| 52 |
+
2 3 1 0 0 0
|
| 53 |
+
2 8 1 0 0 0
|
| 54 |
+
3 4 1 0 0 0
|
| 55 |
+
3 9 1 0 0 0
|
| 56 |
+
5 4 1 0 0 0
|
| 57 |
+
5 6 1 0 0 0
|
| 58 |
+
10 5 1 0 0 0
|
| 59 |
+
6 11 1 0 0 0
|
| 60 |
+
15 7 1 0 0 0
|
| 61 |
+
13 12 1 0 0 0
|
| 62 |
+
12 18 1 0 0 0
|
| 63 |
+
12 21 1 0 0 0
|
| 64 |
+
14 13 1 0 0 0
|
| 65 |
+
13 19 1 0 0 0
|
| 66 |
+
14 15 1 0 0 0
|
| 67 |
+
14 20 1 0 0 0
|
| 68 |
+
15 16 1 0 0 0
|
| 69 |
+
16 17 1 0 0 0
|
| 70 |
+
16 21 1 0 0 0
|
| 71 |
+
17 22 1 0 0 0
|
| 72 |
+
1 23 1 0 0 0
|
| 73 |
+
2 24 1 0 0 0
|
| 74 |
+
3 25 1 0 0 0
|
| 75 |
+
4 26 1 0 0 0
|
| 76 |
+
4 27 1 0 0 0
|
| 77 |
+
5 28 1 0 0 0
|
| 78 |
+
6 29 1 0 0 0
|
| 79 |
+
6 30 1 0 0 0
|
| 80 |
+
8 31 1 0 0 0
|
| 81 |
+
9 32 1 0 0 0
|
| 82 |
+
11 33 1 0 0 0
|
| 83 |
+
12 34 1 0 0 0
|
| 84 |
+
13 35 1 0 0 0
|
| 85 |
+
14 36 1 0 0 0
|
| 86 |
+
15 37 1 0 0 0
|
| 87 |
+
16 38 1 0 0 0
|
| 88 |
+
17 39 1 0 0 0
|
| 89 |
+
17 40 1 0 0 0
|
| 90 |
+
18 41 1 0 0 0
|
| 91 |
+
19 42 1 0 0 0
|
| 92 |
+
20 43 1 0 0 0
|
| 93 |
+
22 44 1 0 0 0
|
| 94 |
+
M END
|
| 95 |
+
$$$$
|
1ga8/1ga8_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1ga8/1ga8_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1h28/1h28_ligand.mol2
ADDED
|
@@ -0,0 +1,340 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1h28_ligand
|
| 7 |
+
162 162 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 41.1520 44.7110 44.0310 N.4 1 GLY 0.2357
|
| 14 |
+
2 CA 39.8470 45.1160 43.4380 C.3 1 GLY 0.0545
|
| 15 |
+
3 C 39.1250 46.2720 44.1250 C.2 1 GLY 0.2237
|
| 16 |
+
4 O 38.0040 46.1200 44.5180 O.2 1 GLY -0.3910
|
| 17 |
+
5 N 39.7650 47.4400 44.2090 N.am 1 SER -0.2591
|
| 18 |
+
6 CA 39.4970 48.4880 45.2200 C.3 1 SER 0.1540
|
| 19 |
+
7 C 40.3800 49.7180 44.9700 C.2 1 SER 0.2062
|
| 20 |
+
8 O 41.3450 49.9410 45.6800 O.2 1 SER -0.3943
|
| 21 |
+
9 CB 39.8830 47.9720 46.5980 C.3 1 SER 0.0843
|
| 22 |
+
10 OG 41.2980 47.8540 46.6720 O.3 1 SER -0.3903
|
| 23 |
+
11 N 40.0700 50.4940 43.9450 N.am 1 ALA -0.2639
|
| 24 |
+
12 CA 40.9010 51.6280 43.5430 C.3 1 ALA 0.1282
|
| 25 |
+
13 C 40.0380 52.8390 43.3790 C.2 1 ALA 0.2036
|
| 26 |
+
14 O 40.5410 53.9200 43.2050 O.2 1 ALA -0.3944
|
| 27 |
+
15 CB 41.5680 51.3510 42.2330 C.3 1 ALA -0.0244
|
| 28 |
+
16 N 38.7280 52.6390 43.3760 N.am 1 LYS -0.2637
|
| 29 |
+
17 CA 37.8070 53.7410 43.2660 C.3 1 LYS 0.1310
|
| 30 |
+
18 C 38.0320 54.4950 44.5140 C.2 1 LYS 0.2039
|
| 31 |
+
19 O 38.5500 53.9520 45.4780 O.2 1 LYS -0.3944
|
| 32 |
+
20 CB 36.3550 53.2680 43.1500 C.3 1 LYS -0.0122
|
| 33 |
+
21 CG 35.5600 53.2020 44.4220 C.3 1 LYS -0.0440
|
| 34 |
+
22 CD 34.1890 52.6090 44.1560 C.3 1 LYS -0.0124
|
| 35 |
+
23 CE 33.3830 52.4870 45.4260 C.3 1 LYS -0.0354
|
| 36 |
+
24 NZ 31.9400 52.7200 45.1650 N.4 1 LYS 0.2185
|
| 37 |
+
25 N 37.6860 55.7640 44.4860 N.am 1 ARG -0.2637
|
| 38 |
+
26 CA 38.2120 56.6760 45.4610 C.3 1 ARG 0.1311
|
| 39 |
+
27 C 37.9850 58.0680 44.9330 C.2 1 ARG 0.2039
|
| 40 |
+
28 O 37.9470 58.2920 43.7530 O.2 1 ARG -0.3944
|
| 41 |
+
29 CB 39.7020 56.3810 45.7420 C.3 1 ARG -0.0092
|
| 42 |
+
30 CG 40.4070 57.4320 46.5800 C.3 1 ARG -0.0156
|
| 43 |
+
31 CD 41.5530 56.9310 47.4500 C.3 1 ARG 0.0627
|
| 44 |
+
32 NE 42.8440 56.9680 46.7690 N.pl3 1 ARG -0.2723
|
| 45 |
+
33 CZ 43.3460 55.9620 46.0590 C.cat 1 ARG 0.2882
|
| 46 |
+
34 NH1 42.6600 54.8370 45.9200 N.pl3 1 ARG -0.2849
|
| 47 |
+
35 NH2 44.5370 56.0770 45.4750 N.pl3 1 ARG -0.2849
|
| 48 |
+
36 N 37.7880 58.9750 45.8710 N.am 1 ARG -0.2637
|
| 49 |
+
37 CA 37.5650 60.3790 45.6560 C.3 1 ARG 0.1311
|
| 50 |
+
38 C 38.7770 61.0640 46.2370 C.2 1 ARG 0.2039
|
| 51 |
+
39 O 39.0110 61.0080 47.4360 O.2 1 ARG -0.3944
|
| 52 |
+
40 CB 36.2970 60.8150 46.4180 C.3 1 ARG -0.0092
|
| 53 |
+
41 CG 35.9130 62.2810 46.1770 C.3 1 ARG -0.0156
|
| 54 |
+
42 CD 34.5100 62.6940 46.5660 C.3 1 ARG 0.0627
|
| 55 |
+
43 NE 34.4100 64.1420 46.7870 N.pl3 1 ARG -0.2723
|
| 56 |
+
44 CZ 33.4840 64.7360 47.5490 C.cat 1 ARG 0.2882
|
| 57 |
+
45 NH1 32.5870 64.0030 48.1780 N.pl3 1 ARG -0.2849
|
| 58 |
+
46 NH2 33.4530 66.0600 47.6770 N.pl3 1 ARG -0.2849
|
| 59 |
+
47 N 39.5700 61.6950 45.3940 N.am 1 LEU -0.2637
|
| 60 |
+
48 CA 40.8900 62.0900 45.7940 C.3 1 LEU 0.1312
|
| 61 |
+
49 C 40.9090 63.3200 46.6760 C.2 1 LEU 0.2040
|
| 62 |
+
50 O 41.7120 63.3650 47.6120 O.2 1 LEU -0.3944
|
| 63 |
+
51 CB 41.7690 62.3020 44.5810 C.3 1 LEU -0.0101
|
| 64 |
+
52 CG 41.9440 61.0760 43.7300 C.3 1 LEU -0.0425
|
| 65 |
+
53 CD1 42.7200 61.4340 42.4760 C.3 1 LEU -0.0625
|
| 66 |
+
54 CD2 42.6500 60.0290 44.5450 C.3 1 LEU -0.0625
|
| 67 |
+
55 N 40.0720 64.3210 46.3720 N.am 1 PHE -0.2619
|
| 68 |
+
56 CA 40.0980 65.5840 47.1330 C.3 1 PHE 0.1404
|
| 69 |
+
57 C 38.7170 66.1360 47.6030 C.2 1 PHE 0.2058
|
| 70 |
+
58 O 37.7070 65.4270 47.6260 O.2 1 PHE -0.3942
|
| 71 |
+
59 CB 40.8830 66.6680 46.3910 C.3 1 PHE 0.0214
|
| 72 |
+
60 CG 42.0560 66.1540 45.5800 C.ar 1 PHE -0.0386
|
| 73 |
+
61 CD1 41.9290 65.8890 44.2250 C.ar 1 PHE -0.0601
|
| 74 |
+
62 CD2 43.2690 65.9710 46.1570 C.ar 1 PHE -0.0601
|
| 75 |
+
63 CE1 43.0010 65.4290 43.4830 C.ar 1 PHE -0.0686
|
| 76 |
+
64 CE2 44.3350 65.5040 45.4100 C.ar 1 PHE -0.0686
|
| 77 |
+
65 CZ 44.1850 65.2330 44.0740 C.ar 1 PHE -0.0687
|
| 78 |
+
66 N 38.6770 67.3880 48.0450 N.am 1 GLY -0.2663
|
| 79 |
+
67 CA 37.3980 67.9780 48.4170 C.3 1 GLY 0.1201
|
| 80 |
+
68 C 36.5870 68.1880 47.1620 C.2 1 GLY 0.2002
|
| 81 |
+
69 O 36.4720 69.3370 46.7020 O.2 1 GLY -0.3947
|
| 82 |
+
70 N 36.0640 67.0590 46.6370 N.am 1 GLU -0.2696
|
| 83 |
+
71 CA 35.4960 66.8450 45.2460 C.3 1 GLU 0.0958
|
| 84 |
+
72 C 36.5450 66.5690 44.1300 C.2 1 GLU 0.0602
|
| 85 |
+
73 O 37.0130 65.4400 43.9110 O.co2 1 GLU -0.5666
|
| 86 |
+
74 CB 34.4650 67.9500 44.8220 C.3 1 GLU -0.0064
|
| 87 |
+
75 CG 33.9830 67.8600 43.3510 C.3 1 GLU 0.0038
|
| 88 |
+
76 CD 33.5750 69.2020 42.6970 C.2 1 GLU 0.0350
|
| 89 |
+
77 OE1 33.7170 70.2640 43.3470 O.co2 1 GLU -0.5690
|
| 90 |
+
78 OE2 33.1020 69.1760 41.5220 O.co2 1 GLU -0.5690
|
| 91 |
+
79 OXT 36.9840 67.4590 43.3840 O.co2 1 GLU -0.5666
|
| 92 |
+
80 H1 41.5380 43.9446 43.5021 H 1 GLY 0.2012
|
| 93 |
+
81 H2 41.0118 44.4227 44.9867 H 1 GLY 0.2012
|
| 94 |
+
82 H3 41.7894 45.4915 44.0055 H 1 GLY 0.2012
|
| 95 |
+
83 H4 39.1806 44.2412 43.4638 H 1 GLY 0.1061
|
| 96 |
+
84 H5 40.0291 45.4075 42.3931 H 1 GLY 0.1061
|
| 97 |
+
85 H6 40.4821 47.6217 43.5361 H 1 SER 0.1885
|
| 98 |
+
86 H7 38.4332 48.7667 45.1933 H 1 SER 0.0823
|
| 99 |
+
87 H8 39.4222 46.9872 46.7648 H 1 SER 0.0606
|
| 100 |
+
88 H9 39.5316 48.6761 47.3666 H 1 SER 0.0606
|
| 101 |
+
89 H10 41.6937 48.7054 46.5269 H 1 SER 0.2097
|
| 102 |
+
90 H11 39.2377 50.2983 43.4264 H 1 ALA 0.1883
|
| 103 |
+
91 H12 41.6635 51.8137 44.3138 H 1 ALA 0.0797
|
| 104 |
+
92 H13 42.1877 52.2138 41.9474 H 1 ALA 0.0277
|
| 105 |
+
93 H14 40.8033 51.1775 41.4616 H 1 ALA 0.0277
|
| 106 |
+
94 H15 42.2035 50.4581 42.3267 H 1 ALA 0.0277
|
| 107 |
+
95 H16 38.3728 51.7072 43.4514 H 1 LYS 0.1883
|
| 108 |
+
96 H17 38.0504 54.3604 42.3901 H 1 LYS 0.0800
|
| 109 |
+
97 H18 36.3679 52.2586 42.7131 H 1 LYS 0.0312
|
| 110 |
+
98 H19 35.8345 53.9562 42.4678 H 1 LYS 0.0312
|
| 111 |
+
99 H20 35.4434 54.2168 44.8301 H 1 LYS 0.0269
|
| 112 |
+
100 H21 36.0924 52.5727 45.1504 H 1 LYS 0.0269
|
| 113 |
+
101 H22 34.3117 51.6096 43.7132 H 1 LYS 0.0317
|
| 114 |
+
102 H23 33.6492 53.2586 43.4512 H 1 LYS 0.0317
|
| 115 |
+
103 H24 33.7418 53.2309 46.1526 H 1 LYS 0.0813
|
| 116 |
+
104 H25 33.5150 51.4765 45.8402 H 1 LYS 0.0813
|
| 117 |
+
105 H26 31.4244 52.6332 46.0268 H 1 LYS 0.1994
|
| 118 |
+
106 H27 31.6041 52.0387 44.5024 H 1 LYS 0.1994
|
| 119 |
+
107 H28 31.8119 53.6463 44.7887 H 1 LYS 0.1994
|
| 120 |
+
108 H29 37.0551 56.0937 43.7837 H 1 ARG 0.1883
|
| 121 |
+
109 H30 37.6567 56.5586 46.4032 H 1 ARG 0.0800
|
| 122 |
+
110 H31 40.2245 56.3044 44.7771 H 1 ARG 0.0313
|
| 123 |
+
111 H32 39.7674 55.4192 46.2718 H 1 ARG 0.0313
|
| 124 |
+
112 H33 39.6588 57.8933 47.2413 H 1 ARG 0.0301
|
| 125 |
+
113 H34 40.8109 58.1930 45.8961 H 1 ARG 0.0301
|
| 126 |
+
114 H35 41.3416 55.8924 47.7444 H 1 ARG 0.0689
|
| 127 |
+
115 H36 41.6126 57.5621 48.3489 H 1 ARG 0.0689
|
| 128 |
+
116 H37 43.4027 57.8301 46.8435 H 1 ARG 0.2642
|
| 129 |
+
117 H38 43.0517 54.0596 45.3694 H 1 ARG 0.2615
|
| 130 |
+
118 H39 41.7350 54.7398 46.3626 H 1 ARG 0.2615
|
| 131 |
+
119 H40 45.0786 56.9472 45.5767 H 1 ARG 0.2615
|
| 132 |
+
120 H41 44.9168 55.2958 44.9215 H 1 ARG 0.2615
|
| 133 |
+
121 H42 37.7944 58.6564 46.8189 H 1 ARG 0.1883
|
| 134 |
+
122 H43 37.4603 60.6048 44.5845 H 1 ARG 0.0800
|
| 135 |
+
123 H44 36.4715 60.6731 47.4947 H 1 ARG 0.0313
|
| 136 |
+
124 H45 35.4602 60.1782 46.0951 H 1 ARG 0.0313
|
| 137 |
+
125 H46 36.0332 62.4837 45.1026 H 1 ARG 0.0301
|
| 138 |
+
126 H47 36.6141 62.9066 46.7489 H 1 ARG 0.0301
|
| 139 |
+
127 H48 34.2291 62.1721 47.4927 H 1 ARG 0.0689
|
| 140 |
+
128 H49 33.8182 62.4082 45.7600 H 1 ARG 0.0689
|
| 141 |
+
129 H50 35.1034 64.7449 46.3214 H 1 ARG 0.2642
|
| 142 |
+
130 H51 31.8723 64.4557 48.7656 H 1 ARG 0.2615
|
| 143 |
+
131 H52 32.6007 62.9776 48.0819 H 1 ARG 0.2615
|
| 144 |
+
132 H53 34.1498 66.6410 47.1893 H 1 ARG 0.2615
|
| 145 |
+
133 H54 32.7322 66.5039 48.2638 H 1 ARG 0.2615
|
| 146 |
+
134 H55 39.2493 61.8998 44.4692 H 1 LEU 0.1883
|
| 147 |
+
135 H56 41.3155 61.2613 46.3790 H 1 LEU 0.0800
|
| 148 |
+
136 H57 42.7614 62.6279 44.9259 H 1 LEU 0.0315
|
| 149 |
+
137 H58 41.3186 63.0914 43.9614 H 1 LEU 0.0315
|
| 150 |
+
138 H59 40.9561 60.6922 43.4355 H 1 LEU 0.0298
|
| 151 |
+
139 H60 42.8471 60.5354 41.8544 H 1 LEU 0.0232
|
| 152 |
+
140 H61 43.7078 61.8287 42.7562 H 1 LEU 0.0232
|
| 153 |
+
141 H62 42.1677 62.1973 41.9084 H 1 LEU 0.0232
|
| 154 |
+
142 H63 42.0554 59.7997 45.4416 H 1 LEU 0.0232
|
| 155 |
+
143 H64 43.6389 60.4044 44.8469 H 1 LEU 0.0232
|
| 156 |
+
144 H65 42.7723 59.1165 43.9430 H 1 LEU 0.0232
|
| 157 |
+
145 H66 39.4219 64.2104 45.6202 H 1 PHE 0.1885
|
| 158 |
+
146 H67 40.6588 65.3620 48.0529 H 1 PHE 0.0823
|
| 159 |
+
147 H68 41.2665 67.3831 47.1337 H 1 PHE 0.0474
|
| 160 |
+
148 H69 40.1930 67.1841 45.7072 H 1 PHE 0.0474
|
| 161 |
+
149 H70 40.9727 66.0452 43.7390 H 1 PHE 0.0557
|
| 162 |
+
150 H71 43.4041 66.1919 47.2096 H 1 PHE 0.0557
|
| 163 |
+
151 H72 42.8824 65.2276 42.4245 H 1 PHE 0.0599
|
| 164 |
+
152 H73 45.2975 65.3508 45.8846 H 1 PHE 0.0599
|
| 165 |
+
153 H74 45.0244 64.8606 43.4979 H 1 PHE 0.0559
|
| 166 |
+
154 H75 39.5191 67.9219 48.1219 H 1 GLY 0.1881
|
| 167 |
+
155 H76 37.5656 68.9435 48.9168 H 1 GLY 0.0763
|
| 168 |
+
156 H77 36.8606 67.3012 49.0975 H 1 GLY 0.0763
|
| 169 |
+
157 H78 36.0491 66.2627 47.2417 H 1 GLU 0.1875
|
| 170 |
+
158 H79 34.9125 65.9157 45.3228 H 1 GLU 0.0727
|
| 171 |
+
159 H80 34.9374 68.9327 44.9677 H 1 GLU 0.0323
|
| 172 |
+
160 H81 33.5847 67.8657 45.4762 H 1 GLU 0.0323
|
| 173 |
+
161 H82 33.1109 67.1902 43.3211 H 1 GLU 0.0432
|
| 174 |
+
162 H83 34.7987 67.4268 42.7536 H 1 GLU 0.0432
|
| 175 |
+
@<TRIPOS>BOND
|
| 176 |
+
1 1 2 1
|
| 177 |
+
2 2 3 1
|
| 178 |
+
3 3 4 2
|
| 179 |
+
4 3 5 am
|
| 180 |
+
5 5 6 1
|
| 181 |
+
6 6 7 1
|
| 182 |
+
7 6 9 1
|
| 183 |
+
8 7 8 2
|
| 184 |
+
9 7 11 am
|
| 185 |
+
10 9 10 1
|
| 186 |
+
11 11 12 1
|
| 187 |
+
12 12 13 1
|
| 188 |
+
13 12 15 1
|
| 189 |
+
14 13 14 2
|
| 190 |
+
15 13 16 am
|
| 191 |
+
16 16 17 1
|
| 192 |
+
17 17 18 1
|
| 193 |
+
18 17 20 1
|
| 194 |
+
19 18 19 2
|
| 195 |
+
20 18 25 am
|
| 196 |
+
21 20 21 1
|
| 197 |
+
22 21 22 1
|
| 198 |
+
23 22 23 1
|
| 199 |
+
24 23 24 1
|
| 200 |
+
25 25 26 1
|
| 201 |
+
26 26 27 1
|
| 202 |
+
27 26 29 1
|
| 203 |
+
28 27 28 2
|
| 204 |
+
29 27 36 am
|
| 205 |
+
30 29 30 1
|
| 206 |
+
31 30 31 1
|
| 207 |
+
32 31 32 1
|
| 208 |
+
33 32 33 ar
|
| 209 |
+
34 33 34 ar
|
| 210 |
+
35 33 35 ar
|
| 211 |
+
36 36 37 1
|
| 212 |
+
37 37 38 1
|
| 213 |
+
38 37 40 1
|
| 214 |
+
39 38 39 2
|
| 215 |
+
40 38 47 am
|
| 216 |
+
41 40 41 1
|
| 217 |
+
42 41 42 1
|
| 218 |
+
43 42 43 1
|
| 219 |
+
44 43 44 ar
|
| 220 |
+
45 44 45 ar
|
| 221 |
+
46 44 46 ar
|
| 222 |
+
47 47 48 1
|
| 223 |
+
48 48 49 1
|
| 224 |
+
49 48 51 1
|
| 225 |
+
50 49 50 2
|
| 226 |
+
51 49 55 am
|
| 227 |
+
52 51 52 1
|
| 228 |
+
53 52 53 1
|
| 229 |
+
54 52 54 1
|
| 230 |
+
55 55 56 1
|
| 231 |
+
56 56 57 1
|
| 232 |
+
57 56 59 1
|
| 233 |
+
58 57 58 2
|
| 234 |
+
59 57 66 am
|
| 235 |
+
60 59 60 1
|
| 236 |
+
61 60 61 ar
|
| 237 |
+
62 60 62 ar
|
| 238 |
+
63 61 63 ar
|
| 239 |
+
64 62 64 ar
|
| 240 |
+
65 63 65 ar
|
| 241 |
+
66 64 65 ar
|
| 242 |
+
67 66 67 1
|
| 243 |
+
68 67 68 1
|
| 244 |
+
69 68 69 2
|
| 245 |
+
70 68 70 am
|
| 246 |
+
71 70 71 1
|
| 247 |
+
72 71 72 1
|
| 248 |
+
73 71 74 1
|
| 249 |
+
74 72 73 ar
|
| 250 |
+
75 72 79 ar
|
| 251 |
+
76 74 75 1
|
| 252 |
+
77 75 76 1
|
| 253 |
+
78 76 77 ar
|
| 254 |
+
79 76 78 ar
|
| 255 |
+
80 1 80 1
|
| 256 |
+
81 1 81 1
|
| 257 |
+
82 1 82 1
|
| 258 |
+
83 2 83 1
|
| 259 |
+
84 2 84 1
|
| 260 |
+
85 5 85 1
|
| 261 |
+
86 6 86 1
|
| 262 |
+
87 9 87 1
|
| 263 |
+
88 9 88 1
|
| 264 |
+
89 10 89 1
|
| 265 |
+
90 11 90 1
|
| 266 |
+
91 12 91 1
|
| 267 |
+
92 15 92 1
|
| 268 |
+
93 15 93 1
|
| 269 |
+
94 15 94 1
|
| 270 |
+
95 16 95 1
|
| 271 |
+
96 17 96 1
|
| 272 |
+
97 20 97 1
|
| 273 |
+
98 20 98 1
|
| 274 |
+
99 21 99 1
|
| 275 |
+
100 21 100 1
|
| 276 |
+
101 22 101 1
|
| 277 |
+
102 22 102 1
|
| 278 |
+
103 23 103 1
|
| 279 |
+
104 23 104 1
|
| 280 |
+
105 24 105 1
|
| 281 |
+
106 24 106 1
|
| 282 |
+
107 24 107 1
|
| 283 |
+
108 25 108 1
|
| 284 |
+
109 26 109 1
|
| 285 |
+
110 29 110 1
|
| 286 |
+
111 29 111 1
|
| 287 |
+
112 30 112 1
|
| 288 |
+
113 30 113 1
|
| 289 |
+
114 31 114 1
|
| 290 |
+
115 31 115 1
|
| 291 |
+
116 32 116 1
|
| 292 |
+
117 34 117 1
|
| 293 |
+
118 34 118 1
|
| 294 |
+
119 35 119 1
|
| 295 |
+
120 35 120 1
|
| 296 |
+
121 36 121 1
|
| 297 |
+
122 37 122 1
|
| 298 |
+
123 40 123 1
|
| 299 |
+
124 40 124 1
|
| 300 |
+
125 41 125 1
|
| 301 |
+
126 41 126 1
|
| 302 |
+
127 42 127 1
|
| 303 |
+
128 42 128 1
|
| 304 |
+
129 43 129 1
|
| 305 |
+
130 45 130 1
|
| 306 |
+
131 45 131 1
|
| 307 |
+
132 46 132 1
|
| 308 |
+
133 46 133 1
|
| 309 |
+
134 47 134 1
|
| 310 |
+
135 48 135 1
|
| 311 |
+
136 51 136 1
|
| 312 |
+
137 51 137 1
|
| 313 |
+
138 52 138 1
|
| 314 |
+
139 53 139 1
|
| 315 |
+
140 53 140 1
|
| 316 |
+
141 53 141 1
|
| 317 |
+
142 54 142 1
|
| 318 |
+
143 54 143 1
|
| 319 |
+
144 54 144 1
|
| 320 |
+
145 55 145 1
|
| 321 |
+
146 56 146 1
|
| 322 |
+
147 59 147 1
|
| 323 |
+
148 59 148 1
|
| 324 |
+
149 61 149 1
|
| 325 |
+
150 62 150 1
|
| 326 |
+
151 63 151 1
|
| 327 |
+
152 64 152 1
|
| 328 |
+
153 65 153 1
|
| 329 |
+
154 66 154 1
|
| 330 |
+
155 67 155 1
|
| 331 |
+
156 67 156 1
|
| 332 |
+
157 70 157 1
|
| 333 |
+
158 71 158 1
|
| 334 |
+
159 74 159 1
|
| 335 |
+
160 74 160 1
|
| 336 |
+
161 75 161 1
|
| 337 |
+
162 75 162 1
|
| 338 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 339 |
+
1 GLY 1
|
| 340 |
+
|
1h28/1h28_ligand.sdf
ADDED
|
@@ -0,0 +1,330 @@
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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 |
+
1h28_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
162162 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
41.1520 44.7110 44.0310 N 0 3 0 0 0
|
| 6 |
+
39.8470 45.1160 43.4380 C 0 0 0 0 0
|
| 7 |
+
39.1250 46.2720 44.1250 C 0 0 0 0 0
|
| 8 |
+
38.0040 46.1200 44.5180 O 0 0 0 0 0
|
| 9 |
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39.7650 47.4400 44.2090 N 0 0 0 0 0
|
| 10 |
+
39.4970 48.4880 45.2200 C 0 0 0 0 0
|
| 11 |
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40.3800 49.7180 44.9700 C 0 0 0 0 0
|
| 12 |
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41.3450 49.9410 45.6800 O 0 0 0 0 0
|
| 13 |
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39.8830 47.9720 46.5980 C 0 0 0 0 0
|
| 14 |
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41.2980 47.8540 46.6720 O 0 0 0 0 0
|
| 15 |
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40.0700 50.4940 43.9450 N 0 0 0 0 0
|
| 16 |
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40.9010 51.6280 43.5430 C 0 0 0 0 0
|
| 17 |
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40.0380 52.8390 43.3790 C 0 0 0 0 0
|
| 18 |
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40.5410 53.9200 43.2050 O 0 0 0 0 0
|
| 19 |
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41.5680 51.3510 42.2330 C 0 0 0 0 0
|
| 20 |
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38.7280 52.6390 43.3760 N 0 0 0 0 0
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| 21 |
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| 22 |
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38.0320 54.4950 44.5140 C 0 0 0 0 0
|
| 23 |
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38.5500 53.9520 45.4780 O 0 0 0 0 0
|
| 24 |
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36.3550 53.2680 43.1500 C 0 0 0 0 0
|
| 25 |
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35.5600 53.2020 44.4220 C 0 0 0 0 0
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| 26 |
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34.1890 52.6090 44.1560 C 0 0 0 0 0
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| 27 |
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33.3830 52.4870 45.4260 C 0 0 0 0 0
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| 28 |
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31.9400 52.7200 45.1650 N 0 3 0 0 0
|
| 29 |
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37.6860 55.7640 44.4860 N 0 0 0 0 0
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| 30 |
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| 31 |
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37.9850 58.0680 44.9330 C 0 0 0 0 0
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| 32 |
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37.9470 58.2920 43.7530 O 0 0 0 0 0
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| 33 |
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| 34 |
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40.4070 57.4320 46.5800 C 0 0 0 0 0
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| 35 |
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| 38 |
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| 39 |
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44.5370 56.0770 45.4750 N 0 0 0 0 0
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| 40 |
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37.7880 58.9750 45.8710 N 0 0 0 0 0
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| 41 |
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37.5650 60.3790 45.6560 C 0 0 0 0 0
|
| 42 |
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38.7770 61.0640 46.2370 C 0 0 0 0 0
|
| 43 |
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39.0110 61.0080 47.4360 O 0 0 0 0 0
|
| 44 |
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36.2970 60.8150 46.4180 C 0 0 0 0 0
|
| 45 |
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35.9130 62.2810 46.1770 C 0 0 0 0 0
|
| 46 |
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34.5100 62.6940 46.5660 C 0 0 0 0 0
|
| 47 |
+
34.4100 64.1420 46.7870 N 0 0 0 0 0
|
| 48 |
+
33.4840 64.7360 47.5490 C 0 0 0 0 0
|
| 49 |
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32.5870 64.0030 48.1780 N 0 0 0 0 0
|
| 50 |
+
33.4530 66.0600 47.6770 N 0 0 0 0 0
|
| 51 |
+
39.5700 61.6950 45.3940 N 0 0 0 0 0
|
| 52 |
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40.8900 62.0900 45.7940 C 0 0 0 0 0
|
| 53 |
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40.9090 63.3200 46.6760 C 0 0 0 0 0
|
| 54 |
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41.7120 63.3650 47.6120 O 0 0 0 0 0
|
| 55 |
+
41.7690 62.3020 44.5810 C 0 0 0 0 0
|
| 56 |
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41.9440 61.0760 43.7300 C 0 0 0 0 0
|
| 57 |
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42.7200 61.4340 42.4760 C 0 0 0 0 0
|
| 58 |
+
42.6500 60.0290 44.5450 C 0 0 0 0 0
|
| 59 |
+
40.0720 64.3210 46.3720 N 0 0 0 0 0
|
| 60 |
+
40.0980 65.5840 47.1330 C 0 0 0 0 0
|
| 61 |
+
38.7170 66.1360 47.6030 C 0 0 0 0 0
|
| 62 |
+
37.7070 65.4270 47.6260 O 0 0 0 0 0
|
| 63 |
+
40.8830 66.6680 46.3910 C 0 0 0 0 0
|
| 64 |
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42.0560 66.1540 45.5800 C 0 0 0 0 0
|
| 65 |
+
41.9290 65.8890 44.2250 C 0 0 0 0 0
|
| 66 |
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43.2690 65.9710 46.1570 C 0 0 0 0 0
|
| 67 |
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43.0010 65.4290 43.4830 C 0 0 0 0 0
|
| 68 |
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44.3350 65.5040 45.4100 C 0 0 0 0 0
|
| 69 |
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44.1850 65.2330 44.0740 C 0 0 0 0 0
|
| 70 |
+
38.6770 67.3880 48.0450 N 0 0 0 0 0
|
| 71 |
+
37.3980 67.9780 48.4170 C 0 0 0 0 0
|
| 72 |
+
36.5870 68.1880 47.1620 C 0 0 0 0 0
|
| 73 |
+
36.4720 69.3370 46.7020 O 0 0 0 0 0
|
| 74 |
+
36.0640 67.0590 46.6370 N 0 0 0 0 0
|
| 75 |
+
35.4960 66.8450 45.2460 C 0 0 0 0 0
|
| 76 |
+
36.5450 66.5690 44.1300 C 0 0 0 0 0
|
| 77 |
+
37.0130 65.4400 43.9110 O 0 0 0 0 0
|
| 78 |
+
34.4650 67.9500 44.8220 C 0 0 0 0 0
|
| 79 |
+
33.9830 67.8600 43.3510 C 0 0 0 0 0
|
| 80 |
+
33.5750 69.2020 42.6970 C 0 0 0 0 0
|
| 81 |
+
33.7170 70.2640 43.3470 O 0 0 0 0 0
|
| 82 |
+
33.1020 69.1760 41.5220 O 0 0 0 0 0
|
| 83 |
+
36.9840 67.4590 43.3840 O 0 0 0 0 0
|
| 84 |
+
41.5416 43.9355 43.4950 H 0 0 0 0 0
|
| 85 |
+
41.7960 45.5015 44.0046 H 0 0 0 0 0
|
| 86 |
+
41.0089 44.4196 44.9980 H 0 0 0 0 0
|
| 87 |
+
39.1903 44.2507 43.5273 H 0 0 0 0 0
|
| 88 |
+
40.0644 45.4522 42.4242 H 0 0 0 0 0
|
| 89 |
+
40.4964 47.6254 43.5227 H 0 0 0 0 0
|
| 90 |
+
38.4396 48.7450 45.1571 H 0 0 0 0 0
|
| 91 |
+
39.4248 46.9973 46.7658 H 0 0 0 0 0
|
| 92 |
+
39.5330 48.6674 47.3609 H 0 0 0 0 0
|
| 93 |
+
41.5459 47.5285 47.5405 H 0 0 0 0 0
|
| 94 |
+
39.2210 50.2944 43.4160 H 0 0 0 0 0
|
| 95 |
+
41.6570 51.7915 44.3110 H 0 0 0 0 0
|
| 96 |
+
42.1974 50.4660 42.3271 H 0 0 0 0 0
|
| 97 |
+
40.8092 51.1793 41.4695 H 0 0 0 0 0
|
| 98 |
+
42.1817 52.2066 41.9511 H 0 0 0 0 0
|
| 99 |
+
38.3657 51.6886 43.4529 H 0 0 0 0 0
|
| 100 |
+
37.9725 54.3375 42.3688 H 0 0 0 0 0
|
| 101 |
+
36.4026 52.2461 42.7738 H 0 0 0 0 0
|
| 102 |
+
35.8511 54.0012 42.5202 H 0 0 0 0 0
|
| 103 |
+
35.4407 54.2098 44.8198 H 0 0 0 0 0
|
| 104 |
+
36.0871 52.5723 45.1388 H 0 0 0 0 0
|
| 105 |
+
34.3199 51.6129 43.7332 H 0 0 0 0 0
|
| 106 |
+
33.6553 53.2672 43.4704 H 0 0 0 0 0
|
| 107 |
+
33.7350 53.2347 46.1367 H 0 0 0 0 0
|
| 108 |
+
33.5082 51.4801 45.8242 H 0 0 0 0 0
|
| 109 |
+
31.4193 52.6319 46.0377 H 0 0 0 0 0
|
| 110 |
+
31.8116 53.6575 44.7843 H 0 0 0 0 0
|
| 111 |
+
31.6013 52.0301 44.4944 H 0 0 0 0 0
|
| 112 |
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37.0424 56.1003 43.7697 H 0 0 0 0 0
|
| 113 |
+
37.7062 56.5654 46.4202 H 0 0 0 0 0
|
| 114 |
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40.2080 56.3515 44.7770 H 0 0 0 0 0
|
| 115 |
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39.7411 55.4476 46.3035 H 0 0 0 0 0
|
| 116 |
+
39.6576 57.8345 47.2615 H 0 0 0 0 0
|
| 117 |
+
40.8428 58.1427 45.8778 H 0 0 0 0 0
|
| 118 |
+
41.3439 55.8932 47.7096 H 0 0 0 0 0
|
| 119 |
+
41.6182 57.5827 48.3213 H 0 0 0 0 0
|
| 120 |
+
43.3972 57.8217 46.8427 H 0 0 0 0 0
|
| 121 |
+
41.7440 54.7408 46.3583 H 0 0 0 0 0
|
| 122 |
+
44.9131 55.3033 44.9269 H 0 0 0 0 0
|
| 123 |
+
45.0733 56.9388 45.5757 H 0 0 0 0 0
|
| 124 |
+
37.7945 58.6500 46.8378 H 0 0 0 0 0
|
| 125 |
+
37.4255 60.6243 44.6032 H 0 0 0 0 0
|
| 126 |
+
36.4984 60.6995 47.4830 H 0 0 0 0 0
|
| 127 |
+
35.4722 60.1973 46.0627 H 0 0 0 0 0
|
| 128 |
+
35.9815 62.4343 45.1000 H 0 0 0 0 0
|
| 129 |
+
36.5823 62.8716 46.8026 H 0 0 0 0 0
|
| 130 |
+
34.2483 62.1866 47.4945 H 0 0 0 0 0
|
| 131 |
+
33.8354 62.4238 45.7536 H 0 0 0 0 0
|
| 132 |
+
35.0966 64.7390 46.3260 H 0 0 0 0 0
|
| 133 |
+
32.6006 62.9875 48.0828 H 0 0 0 0 0
|
| 134 |
+
32.7392 66.4996 48.2581 H 0 0 0 0 0
|
| 135 |
+
34.1430 66.6354 47.1941 H 0 0 0 0 0
|
| 136 |
+
39.2429 61.9039 44.4507 H 0 0 0 0 0
|
| 137 |
+
41.2846 61.2713 46.3957 H 0 0 0 0 0
|
| 138 |
+
42.7566 62.5871 44.9437 H 0 0 0 0 0
|
| 139 |
+
41.2878 63.0590 43.9617 H 0 0 0 0 0
|
| 140 |
+
40.9788 60.6795 43.4149 H 0 0 0 0 0
|
| 141 |
+
42.1717 62.1904 41.9145 H 0 0 0 0 0
|
| 142 |
+
43.6985 61.8250 42.7550 H 0 0 0 0 0
|
| 143 |
+
42.8453 60.5429 41.8610 H 0 0 0 0 0
|
| 144 |
+
43.6228 60.4085 44.8575 H 0 0 0 0 0
|
| 145 |
+
42.0519 59.7907 45.4246 H 0 0 0 0 0
|
| 146 |
+
42.7854 59.1312 43.9420 H 0 0 0 0 0
|
| 147 |
+
39.4089 64.2082 45.6052 H 0 0 0 0 0
|
| 148 |
+
40.6121 65.3127 48.0550 H 0 0 0 0 0
|
| 149 |
+
41.2890 67.3405 47.1467 H 0 0 0 0 0
|
| 150 |
+
40.1927 67.1372 45.6900 H 0 0 0 0 0
|
| 151 |
+
40.9674 66.0460 43.7364 H 0 0 0 0 0
|
| 152 |
+
43.4048 66.1931 47.2154 H 0 0 0 0 0
|
| 153 |
+
42.8817 65.2264 42.4186 H 0 0 0 0 0
|
| 154 |
+
45.3028 65.3500 45.8872 H 0 0 0 0 0
|
| 155 |
+
45.0290 64.8586 43.4947 H 0 0 0 0 0
|
| 156 |
+
39.5359 67.9326 48.1234 H 0 0 0 0 0
|
| 157 |
+
37.5594 68.9312 48.9205 H 0 0 0 0 0
|
| 158 |
+
36.8655 67.3146 49.0984 H 0 0 0 0 0
|
| 159 |
+
36.0488 66.2468 47.2538 H 0 0 0 0 0
|
| 160 |
+
34.9470 65.9086 45.3451 H 0 0 0 0 0
|
| 161 |
+
36.6271 64.8104 44.5244 H 0 0 0 0 0
|
| 162 |
+
34.9680 68.9108 44.9319 H 0 0 0 0 0
|
| 163 |
+
33.5849 67.8198 45.4518 H 0 0 0 0 0
|
| 164 |
+
33.0905 67.2343 43.3557 H 0 0 0 0 0
|
| 165 |
+
34.8240 67.4773 42.7728 H 0 0 0 0 0
|
| 166 |
+
33.0783 68.2692 41.2078 H 0 0 0 0 0
|
| 167 |
+
1 2 1 0 0 0
|
| 168 |
+
2 3 1 0 0 0
|
| 169 |
+
3 4 2 0 0 0
|
| 170 |
+
3 5 1 0 0 0
|
| 171 |
+
5 6 1 0 0 0
|
| 172 |
+
6 7 1 0 0 0
|
| 173 |
+
6 9 1 0 0 0
|
| 174 |
+
7 8 2 0 0 0
|
| 175 |
+
7 11 1 0 0 0
|
| 176 |
+
9 10 1 0 0 0
|
| 177 |
+
11 12 1 0 0 0
|
| 178 |
+
12 13 1 0 0 0
|
| 179 |
+
12 15 1 0 0 0
|
| 180 |
+
13 14 2 0 0 0
|
| 181 |
+
13 16 1 0 0 0
|
| 182 |
+
16 17 1 0 0 0
|
| 183 |
+
17 18 1 0 0 0
|
| 184 |
+
17 20 1 0 0 0
|
| 185 |
+
18 19 2 0 0 0
|
| 186 |
+
18 25 1 0 0 0
|
| 187 |
+
20 21 1 0 0 0
|
| 188 |
+
21 22 1 0 0 0
|
| 189 |
+
22 23 1 0 0 0
|
| 190 |
+
23 24 1 0 0 0
|
| 191 |
+
25 26 1 0 0 0
|
| 192 |
+
26 27 1 0 0 0
|
| 193 |
+
26 29 1 0 0 0
|
| 194 |
+
27 28 2 0 0 0
|
| 195 |
+
27 36 1 0 0 0
|
| 196 |
+
29 30 1 0 0 0
|
| 197 |
+
30 31 1 0 0 0
|
| 198 |
+
31 32 1 0 0 0
|
| 199 |
+
32 33 1 0 0 0
|
| 200 |
+
33 34 2 0 0 0
|
| 201 |
+
33 35 1 0 0 0
|
| 202 |
+
36 37 1 0 0 0
|
| 203 |
+
37 38 1 0 0 0
|
| 204 |
+
37 40 1 0 0 0
|
| 205 |
+
38 39 2 0 0 0
|
| 206 |
+
38 47 1 0 0 0
|
| 207 |
+
40 41 1 0 0 0
|
| 208 |
+
41 42 1 0 0 0
|
| 209 |
+
42 43 1 0 0 0
|
| 210 |
+
43 44 1 0 0 0
|
| 211 |
+
44 45 2 0 0 0
|
| 212 |
+
44 46 1 0 0 0
|
| 213 |
+
47 48 1 0 0 0
|
| 214 |
+
48 49 1 0 0 0
|
| 215 |
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48 51 1 0 0 0
|
| 216 |
+
49 50 2 0 0 0
|
| 217 |
+
49 55 1 0 0 0
|
| 218 |
+
51 52 1 0 0 0
|
| 219 |
+
52 53 1 0 0 0
|
| 220 |
+
52 54 1 0 0 0
|
| 221 |
+
55 56 1 0 0 0
|
| 222 |
+
56 57 1 0 0 0
|
| 223 |
+
56 59 1 0 0 0
|
| 224 |
+
57 58 2 0 0 0
|
| 225 |
+
57 66 1 0 0 0
|
| 226 |
+
59 60 1 0 0 0
|
| 227 |
+
60 61 4 0 0 0
|
| 228 |
+
60 62 4 0 0 0
|
| 229 |
+
61 63 4 0 0 0
|
| 230 |
+
62 64 4 0 0 0
|
| 231 |
+
63 65 4 0 0 0
|
| 232 |
+
64 65 4 0 0 0
|
| 233 |
+
66 67 1 0 0 0
|
| 234 |
+
67 68 1 0 0 0
|
| 235 |
+
68 69 2 0 0 0
|
| 236 |
+
68 70 1 0 0 0
|
| 237 |
+
70 71 1 0 0 0
|
| 238 |
+
71 72 1 0 0 0
|
| 239 |
+
71 74 1 0 0 0
|
| 240 |
+
72 73 1 0 0 0
|
| 241 |
+
72 79 2 0 0 0
|
| 242 |
+
74 75 1 0 0 0
|
| 243 |
+
75 76 1 0 0 0
|
| 244 |
+
76 77 2 0 0 0
|
| 245 |
+
76 78 1 0 0 0
|
| 246 |
+
1 80 1 0 0 0
|
| 247 |
+
1 81 1 0 0 0
|
| 248 |
+
1 82 1 0 0 0
|
| 249 |
+
2 83 1 0 0 0
|
| 250 |
+
2 84 1 0 0 0
|
| 251 |
+
5 85 1 0 0 0
|
| 252 |
+
6 86 1 0 0 0
|
| 253 |
+
9 87 1 0 0 0
|
| 254 |
+
9 88 1 0 0 0
|
| 255 |
+
10 89 1 0 0 0
|
| 256 |
+
11 90 1 0 0 0
|
| 257 |
+
12 91 1 0 0 0
|
| 258 |
+
15 92 1 0 0 0
|
| 259 |
+
15 93 1 0 0 0
|
| 260 |
+
15 94 1 0 0 0
|
| 261 |
+
16 95 1 0 0 0
|
| 262 |
+
17 96 1 0 0 0
|
| 263 |
+
20 97 1 0 0 0
|
| 264 |
+
20 98 1 0 0 0
|
| 265 |
+
21 99 1 0 0 0
|
| 266 |
+
21100 1 0 0 0
|
| 267 |
+
22101 1 0 0 0
|
| 268 |
+
22102 1 0 0 0
|
| 269 |
+
23103 1 0 0 0
|
| 270 |
+
23104 1 0 0 0
|
| 271 |
+
24105 1 0 0 0
|
| 272 |
+
24106 1 0 0 0
|
| 273 |
+
24107 1 0 0 0
|
| 274 |
+
25108 1 0 0 0
|
| 275 |
+
26109 1 0 0 0
|
| 276 |
+
29110 1 0 0 0
|
| 277 |
+
29111 1 0 0 0
|
| 278 |
+
30112 1 0 0 0
|
| 279 |
+
30113 1 0 0 0
|
| 280 |
+
31114 1 0 0 0
|
| 281 |
+
31115 1 0 0 0
|
| 282 |
+
32116 1 0 0 0
|
| 283 |
+
34117 1 0 0 0
|
| 284 |
+
35118 1 0 0 0
|
| 285 |
+
35119 1 0 0 0
|
| 286 |
+
36120 1 0 0 0
|
| 287 |
+
37121 1 0 0 0
|
| 288 |
+
40122 1 0 0 0
|
| 289 |
+
40123 1 0 0 0
|
| 290 |
+
41124 1 0 0 0
|
| 291 |
+
41125 1 0 0 0
|
| 292 |
+
42126 1 0 0 0
|
| 293 |
+
42127 1 0 0 0
|
| 294 |
+
43128 1 0 0 0
|
| 295 |
+
45129 1 0 0 0
|
| 296 |
+
46130 1 0 0 0
|
| 297 |
+
46131 1 0 0 0
|
| 298 |
+
47132 1 0 0 0
|
| 299 |
+
48133 1 0 0 0
|
| 300 |
+
51134 1 0 0 0
|
| 301 |
+
51135 1 0 0 0
|
| 302 |
+
52136 1 0 0 0
|
| 303 |
+
53137 1 0 0 0
|
| 304 |
+
53138 1 0 0 0
|
| 305 |
+
53139 1 0 0 0
|
| 306 |
+
54140 1 0 0 0
|
| 307 |
+
54141 1 0 0 0
|
| 308 |
+
54142 1 0 0 0
|
| 309 |
+
55143 1 0 0 0
|
| 310 |
+
56144 1 0 0 0
|
| 311 |
+
59145 1 0 0 0
|
| 312 |
+
59146 1 0 0 0
|
| 313 |
+
61147 1 0 0 0
|
| 314 |
+
62148 1 0 0 0
|
| 315 |
+
63149 1 0 0 0
|
| 316 |
+
64150 1 0 0 0
|
| 317 |
+
65151 1 0 0 0
|
| 318 |
+
66152 1 0 0 0
|
| 319 |
+
67153 1 0 0 0
|
| 320 |
+
67154 1 0 0 0
|
| 321 |
+
70155 1 0 0 0
|
| 322 |
+
71156 1 0 0 0
|
| 323 |
+
73157 1 0 0 0
|
| 324 |
+
74158 1 0 0 0
|
| 325 |
+
74159 1 0 0 0
|
| 326 |
+
75160 1 0 0 0
|
| 327 |
+
75161 1 0 0 0
|
| 328 |
+
78162 1 0 0 0
|
| 329 |
+
M END
|
| 330 |
+
$$$$
|
1h28/1h28_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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1h28/1h28_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
1kvo/1kvo_ligand.mol2
ADDED
|
@@ -0,0 +1,162 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1kvo_ligand
|
| 7 |
+
72 74 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -40.0420 65.9300 30.7280 C.3 1 OAP 0.0291
|
| 14 |
+
2 C2 -38.5120 66.1480 30.6730 C.3 1 OAP 0.0544
|
| 15 |
+
3 C3 -38.1360 67.2030 29.6250 C.3 1 OAP -0.0174
|
| 16 |
+
4 C31 -38.4420 68.6300 30.0370 C.3 1 OAP 0.0023
|
| 17 |
+
5 C32 -37.6770 69.0510 31.2560 C.2 1 OAP 0.0349
|
| 18 |
+
6 O31 -38.1930 69.8600 32.0600 O.co2 1 OAP -0.5690
|
| 19 |
+
7 O32 -36.5580 68.5430 31.4300 O.co2 1 OAP -0.5690
|
| 20 |
+
8 S11 -40.6440 64.4790 31.6630 S.3 1 OAP -0.1043
|
| 21 |
+
9 C11 -40.7790 65.0250 33.2500 C.ar 1 OAP 0.0088
|
| 22 |
+
10 C12 -40.9670 64.0850 34.2370 C.ar 1 OAP -0.0559
|
| 23 |
+
11 C13 -41.0880 64.4760 35.5460 C.ar 1 OAP -0.0640
|
| 24 |
+
12 C14 -41.0330 65.8200 35.8960 C.ar 1 OAP -0.0385
|
| 25 |
+
13 C15 -40.8380 66.7700 34.8920 C.ar 1 OAP -0.0640
|
| 26 |
+
14 C16 -40.7150 66.3680 33.5630 C.ar 1 OAP -0.0559
|
| 27 |
+
15 C17 -41.1790 66.2440 37.3280 C.3 1 OAP 0.0109
|
| 28 |
+
16 C18 -41.6030 65.1370 38.2600 C.ar 1 OAP -0.0330
|
| 29 |
+
17 C19 -40.6550 64.4010 38.9620 C.ar 1 OAP -0.0585
|
| 30 |
+
18 C40 -41.0370 63.4240 39.8580 C.ar 1 OAP -0.0683
|
| 31 |
+
19 C41 -42.3740 63.1660 40.0610 C.ar 1 OAP -0.0686
|
| 32 |
+
20 C42 -43.3300 63.8830 39.3690 C.ar 1 OAP -0.0683
|
| 33 |
+
21 C43 -42.9440 64.8630 38.4720 C.ar 1 OAP -0.0585
|
| 34 |
+
22 N21 -37.7890 64.8960 30.4280 N.am 1 OAP -0.2828
|
| 35 |
+
23 C21 -36.8170 64.5190 31.2580 C.2 1 OAP 0.1762
|
| 36 |
+
24 O21 -36.4880 65.2020 32.2260 O.2 1 OAP -0.3971
|
| 37 |
+
25 C22 -36.0910 63.2150 30.9610 C.3 1 OAP 0.0372
|
| 38 |
+
26 C23 -36.8780 61.9740 31.3840 C.3 1 OAP -0.0361
|
| 39 |
+
27 C24 -37.2890 62.0690 32.8320 C.3 1 OAP -0.0508
|
| 40 |
+
28 C25 -38.1930 60.9230 33.1950 C.3 1 OAP -0.0511
|
| 41 |
+
29 C26 -38.8200 61.1350 34.5450 C.3 1 OAP -0.0433
|
| 42 |
+
30 C27 -39.6640 59.9370 34.9140 C.3 1 OAP -0.0192
|
| 43 |
+
31 C28 -41.0860 60.2750 35.1210 C.ar 1 OAP -0.0430
|
| 44 |
+
32 C50 -41.5180 60.7480 36.3510 C.ar 1 OAP -0.0603
|
| 45 |
+
33 C51 -42.8450 61.1260 36.5470 C.ar 1 OAP -0.0686
|
| 46 |
+
34 C52 -43.7460 61.0210 35.5050 C.ar 1 OAP -0.0687
|
| 47 |
+
35 C53 -43.3230 60.5380 34.2600 C.ar 1 OAP -0.0686
|
| 48 |
+
36 C54 -41.9980 60.1680 34.0760 C.ar 1 OAP -0.0603
|
| 49 |
+
37 H1 -40.4881 66.8262 31.1839 H 1 OAP 0.0423
|
| 50 |
+
38 H2 -40.3995 65.8286 29.6927 H 1 OAP 0.0423
|
| 51 |
+
39 H3 -38.1972 66.5266 31.6566 H 1 OAP 0.0567
|
| 52 |
+
40 H4 -38.6922 66.9845 28.7015 H 1 OAP 0.0305
|
| 53 |
+
41 H5 -37.0563 67.1250 29.4299 H 1 OAP 0.0305
|
| 54 |
+
42 H6 -39.5181 68.7131 30.2495 H 1 OAP 0.0431
|
| 55 |
+
43 H7 -38.1794 69.3014 29.2062 H 1 OAP 0.0431
|
| 56 |
+
44 H8 -41.0196 63.0333 33.9795 H 1 OAP 0.0549
|
| 57 |
+
45 H9 -41.2283 63.7274 36.3174 H 1 OAP 0.0544
|
| 58 |
+
46 H10 -40.7821 67.8223 35.1463 H 1 OAP 0.0544
|
| 59 |
+
47 H11 -40.5702 67.1046 32.7810 H 1 OAP 0.0549
|
| 60 |
+
48 H12 -41.9333 67.0432 37.3760 H 1 OAP 0.0571
|
| 61 |
+
49 H13 -40.2098 66.6332 37.6731 H 1 OAP 0.0571
|
| 62 |
+
50 H14 -39.6009 64.5976 38.8030 H 1 OAP 0.0560
|
| 63 |
+
51 H15 -40.2864 62.8609 40.4008 H 1 OAP 0.0600
|
| 64 |
+
52 H16 -42.6766 62.3991 40.7649 H 1 OAP 0.0560
|
| 65 |
+
53 H17 -44.3824 63.6781 39.5285 H 1 OAP 0.0600
|
| 66 |
+
54 H18 -43.6983 65.4218 37.9299 H 1 OAP 0.0560
|
| 67 |
+
55 H19 -38.0247 64.3267 29.6403 H 1 OAP 0.1854
|
| 68 |
+
56 H20 -35.1313 63.2196 31.4984 H 1 OAP 0.0502
|
| 69 |
+
57 H21 -35.9048 63.1579 29.8784 H 1 OAP 0.0502
|
| 70 |
+
58 H22 -36.2482 61.0829 31.2456 H 1 OAP 0.0290
|
| 71 |
+
59 H23 -37.7786 61.8873 30.7584 H 1 OAP 0.0290
|
| 72 |
+
60 H24 -37.8216 63.0173 32.9965 H 1 OAP 0.0267
|
| 73 |
+
61 H25 -36.3912 62.0378 33.4667 H 1 OAP 0.0267
|
| 74 |
+
62 H26 -37.6050 59.9936 33.2140 H 1 OAP 0.0267
|
| 75 |
+
63 H27 -38.9876 60.8388 32.4391 H 1 OAP 0.0267
|
| 76 |
+
64 H28 -39.4546 62.0330 34.5155 H 1 OAP 0.0287
|
| 77 |
+
65 H29 -38.0290 61.2695 35.2975 H 1 OAP 0.0287
|
| 78 |
+
66 H30 -39.2682 59.5023 35.8437 H 1 OAP 0.0426
|
| 79 |
+
67 H31 -39.5942 59.1961 34.1039 H 1 OAP 0.0426
|
| 80 |
+
68 H32 -40.8137 60.8248 37.1714 H 1 OAP 0.0557
|
| 81 |
+
69 H33 -43.1684 61.5003 37.5116 H 1 OAP 0.0599
|
| 82 |
+
70 H34 -44.7799 61.3123 35.6508 H 1 OAP 0.0559
|
| 83 |
+
71 H35 -44.0291 60.4534 33.4419 H 1 OAP 0.0599
|
| 84 |
+
72 H36 -41.6719 59.7935 33.1124 H 1 OAP 0.0557
|
| 85 |
+
@<TRIPOS>BOND
|
| 86 |
+
1 1 8 1
|
| 87 |
+
2 1 2 1
|
| 88 |
+
3 2 22 1
|
| 89 |
+
4 2 3 1
|
| 90 |
+
5 3 4 1
|
| 91 |
+
6 4 5 1
|
| 92 |
+
7 5 7 ar
|
| 93 |
+
8 5 6 ar
|
| 94 |
+
9 22 23 am
|
| 95 |
+
10 23 25 1
|
| 96 |
+
11 23 24 2
|
| 97 |
+
12 25 26 1
|
| 98 |
+
13 26 27 1
|
| 99 |
+
14 27 28 1
|
| 100 |
+
15 28 29 1
|
| 101 |
+
16 29 30 1
|
| 102 |
+
17 30 31 1
|
| 103 |
+
18 31 36 ar
|
| 104 |
+
19 31 32 ar
|
| 105 |
+
20 32 33 ar
|
| 106 |
+
21 33 34 ar
|
| 107 |
+
22 34 35 ar
|
| 108 |
+
23 35 36 ar
|
| 109 |
+
24 8 9 1
|
| 110 |
+
25 9 14 ar
|
| 111 |
+
26 9 10 ar
|
| 112 |
+
27 10 11 ar
|
| 113 |
+
28 11 12 ar
|
| 114 |
+
29 12 15 1
|
| 115 |
+
30 12 13 ar
|
| 116 |
+
31 13 14 ar
|
| 117 |
+
32 15 16 1
|
| 118 |
+
33 16 21 ar
|
| 119 |
+
34 16 17 ar
|
| 120 |
+
35 17 18 ar
|
| 121 |
+
36 18 19 ar
|
| 122 |
+
37 19 20 ar
|
| 123 |
+
38 20 21 ar
|
| 124 |
+
39 1 37 1
|
| 125 |
+
40 1 38 1
|
| 126 |
+
41 2 39 1
|
| 127 |
+
42 3 40 1
|
| 128 |
+
43 3 41 1
|
| 129 |
+
44 4 42 1
|
| 130 |
+
45 4 43 1
|
| 131 |
+
46 10 44 1
|
| 132 |
+
47 11 45 1
|
| 133 |
+
48 13 46 1
|
| 134 |
+
49 14 47 1
|
| 135 |
+
50 15 48 1
|
| 136 |
+
51 15 49 1
|
| 137 |
+
52 17 50 1
|
| 138 |
+
53 18 51 1
|
| 139 |
+
54 19 52 1
|
| 140 |
+
55 20 53 1
|
| 141 |
+
56 21 54 1
|
| 142 |
+
57 22 55 1
|
| 143 |
+
58 25 56 1
|
| 144 |
+
59 25 57 1
|
| 145 |
+
60 26 58 1
|
| 146 |
+
61 26 59 1
|
| 147 |
+
62 27 60 1
|
| 148 |
+
63 27 61 1
|
| 149 |
+
64 28 62 1
|
| 150 |
+
65 28 63 1
|
| 151 |
+
66 29 64 1
|
| 152 |
+
67 29 65 1
|
| 153 |
+
68 30 66 1
|
| 154 |
+
69 30 67 1
|
| 155 |
+
70 32 68 1
|
| 156 |
+
71 33 69 1
|
| 157 |
+
72 34 70 1
|
| 158 |
+
73 35 71 1
|
| 159 |
+
74 36 72 1
|
| 160 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 161 |
+
1 OAP 1
|
| 162 |
+
|
1kvo/1kvo_ligand.sdf
ADDED
|
@@ -0,0 +1,154 @@
|
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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 |
+
1kvo_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
73 75 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-40.0420 65.9300 30.7280 C 0 0 0 0 0
|
| 6 |
+
-38.5120 66.1480 30.6730 C 0 0 0 0 0
|
| 7 |
+
-38.1360 67.2030 29.6250 C 0 0 0 0 0
|
| 8 |
+
-38.4420 68.6300 30.0370 C 0 0 0 0 0
|
| 9 |
+
-37.6770 69.0510 31.2560 C 0 0 0 0 0
|
| 10 |
+
-38.1930 69.8600 32.0600 O 0 0 0 0 0
|
| 11 |
+
-36.5580 68.5430 31.4300 O 0 0 0 0 0
|
| 12 |
+
-40.6440 64.4790 31.6630 S 0 0 0 0 0
|
| 13 |
+
-40.7790 65.0250 33.2500 C 0 0 0 0 0
|
| 14 |
+
-40.9670 64.0850 34.2370 C 0 0 0 0 0
|
| 15 |
+
-41.0880 64.4760 35.5460 C 0 0 0 0 0
|
| 16 |
+
-41.0330 65.8200 35.8960 C 0 0 0 0 0
|
| 17 |
+
-40.8380 66.7700 34.8920 C 0 0 0 0 0
|
| 18 |
+
-40.7150 66.3680 33.5630 C 0 0 0 0 0
|
| 19 |
+
-41.1790 66.2440 37.3280 C 0 0 0 0 0
|
| 20 |
+
-41.6030 65.1370 38.2600 C 0 0 0 0 0
|
| 21 |
+
-40.6550 64.4010 38.9620 C 0 0 0 0 0
|
| 22 |
+
-41.0370 63.4240 39.8580 C 0 0 0 0 0
|
| 23 |
+
-42.3740 63.1660 40.0610 C 0 0 0 0 0
|
| 24 |
+
-43.3300 63.8830 39.3690 C 0 0 0 0 0
|
| 25 |
+
-42.9440 64.8630 38.4720 C 0 0 0 0 0
|
| 26 |
+
-37.7890 64.8960 30.4280 N 0 0 0 0 0
|
| 27 |
+
-36.8170 64.5190 31.2580 C 0 0 0 0 0
|
| 28 |
+
-36.4880 65.2020 32.2260 O 0 0 0 0 0
|
| 29 |
+
-36.0910 63.2150 30.9610 C 0 0 0 0 0
|
| 30 |
+
-36.8780 61.9740 31.3840 C 0 0 0 0 0
|
| 31 |
+
-37.2890 62.0690 32.8320 C 0 0 0 0 0
|
| 32 |
+
-38.1930 60.9230 33.1950 C 0 0 0 0 0
|
| 33 |
+
-38.8200 61.1350 34.5450 C 0 0 0 0 0
|
| 34 |
+
-39.6640 59.9370 34.9140 C 0 0 0 0 0
|
| 35 |
+
-41.0860 60.2750 35.1210 C 0 0 0 0 0
|
| 36 |
+
-41.5180 60.7480 36.3510 C 0 0 0 0 0
|
| 37 |
+
-42.8450 61.1260 36.5470 C 0 0 0 0 0
|
| 38 |
+
-43.7460 61.0210 35.5050 C 0 0 0 0 0
|
| 39 |
+
-43.3230 60.5380 34.2600 C 0 0 0 0 0
|
| 40 |
+
-41.9980 60.1680 34.0760 C 0 0 0 0 0
|
| 41 |
+
-40.4476 66.8022 31.2407 H 0 0 0 0 0
|
| 42 |
+
-40.3559 65.7693 29.6966 H 0 0 0 0 0
|
| 43 |
+
-38.2099 66.5172 31.6530 H 0 0 0 0 0
|
| 44 |
+
-38.7266 66.9934 28.7332 H 0 0 0 0 0
|
| 45 |
+
-37.0583 67.1367 29.4760 H 0 0 0 0 0
|
| 46 |
+
-39.5053 68.6931 30.2683 H 0 0 0 0 0
|
| 47 |
+
-38.1547 69.2866 29.2157 H 0 0 0 0 0
|
| 48 |
+
-39.0556 70.1270 31.7342 H 0 0 0 0 0
|
| 49 |
+
-41.0199 63.0275 33.9781 H 0 0 0 0 0
|
| 50 |
+
-41.2291 63.7233 36.3216 H 0 0 0 0 0
|
| 51 |
+
-40.7818 67.8281 35.1477 H 0 0 0 0 0
|
| 52 |
+
-40.5693 67.1086 32.7766 H 0 0 0 0 0
|
| 53 |
+
-41.9568 67.0070 37.3599 H 0 0 0 0 0
|
| 54 |
+
-40.2008 66.5892 37.6626 H 0 0 0 0 0
|
| 55 |
+
-39.5951 64.5987 38.8022 H 0 0 0 0 0
|
| 56 |
+
-40.2822 62.8578 40.4038 H 0 0 0 0 0
|
| 57 |
+
-42.6783 62.3949 40.7687 H 0 0 0 0 0
|
| 58 |
+
-44.3883 63.6769 39.5294 H 0 0 0 0 0
|
| 59 |
+
-43.7025 65.4249 37.9269 H 0 0 0 0 0
|
| 60 |
+
-38.0294 64.3154 29.6246 H 0 0 0 0 0
|
| 61 |
+
-35.1584 63.2215 31.5252 H 0 0 0 0 0
|
| 62 |
+
-35.9426 63.1590 29.8826 H 0 0 0 0 0
|
| 63 |
+
-36.2457 61.0956 31.2548 H 0 0 0 0 0
|
| 64 |
+
-37.7743 61.8991 30.7682 H 0 0 0 0 0
|
| 65 |
+
-37.8224 63.0064 32.9895 H 0 0 0 0 0
|
| 66 |
+
-36.3975 62.0307 33.4580 H 0 0 0 0 0
|
| 67 |
+
-37.6014 60.0080 33.2249 H 0 0 0 0 0
|
| 68 |
+
-38.9851 60.8538 32.4494 H 0 0 0 0 0
|
| 69 |
+
-39.4511 62.0232 34.5128 H 0 0 0 0 0
|
| 70 |
+
-38.0347 61.2646 35.2897 H 0 0 0 0 0
|
| 71 |
+
-39.2784 59.5351 35.8510 H 0 0 0 0 0
|
| 72 |
+
-39.6084 59.2252 34.0903 H 0 0 0 0 0
|
| 73 |
+
-40.8098 60.8252 37.1760 H 0 0 0 0 0
|
| 74 |
+
-43.1702 61.5024 37.5169 H 0 0 0 0 0
|
| 75 |
+
-44.7856 61.3139 35.6516 H 0 0 0 0 0
|
| 76 |
+
-44.0330 60.4529 33.4374 H 0 0 0 0 0
|
| 77 |
+
-41.6701 59.7914 33.1071 H 0 0 0 0 0
|
| 78 |
+
1 8 1 0 0 0
|
| 79 |
+
1 2 1 0 0 0
|
| 80 |
+
2 22 1 0 0 0
|
| 81 |
+
2 3 1 0 0 0
|
| 82 |
+
3 4 1 0 0 0
|
| 83 |
+
4 5 1 0 0 0
|
| 84 |
+
5 7 2 0 0 0
|
| 85 |
+
5 6 1 0 0 0
|
| 86 |
+
22 23 1 0 0 0
|
| 87 |
+
23 25 1 0 0 0
|
| 88 |
+
23 24 2 0 0 0
|
| 89 |
+
25 26 1 0 0 0
|
| 90 |
+
26 27 1 0 0 0
|
| 91 |
+
27 28 1 0 0 0
|
| 92 |
+
28 29 1 0 0 0
|
| 93 |
+
29 30 1 0 0 0
|
| 94 |
+
30 31 1 0 0 0
|
| 95 |
+
31 36 4 0 0 0
|
| 96 |
+
31 32 4 0 0 0
|
| 97 |
+
32 33 4 0 0 0
|
| 98 |
+
33 34 4 0 0 0
|
| 99 |
+
34 35 4 0 0 0
|
| 100 |
+
35 36 4 0 0 0
|
| 101 |
+
8 9 1 0 0 0
|
| 102 |
+
9 14 4 0 0 0
|
| 103 |
+
9 10 4 0 0 0
|
| 104 |
+
10 11 4 0 0 0
|
| 105 |
+
11 12 4 0 0 0
|
| 106 |
+
12 15 1 0 0 0
|
| 107 |
+
12 13 4 0 0 0
|
| 108 |
+
13 14 4 0 0 0
|
| 109 |
+
15 16 1 0 0 0
|
| 110 |
+
16 21 4 0 0 0
|
| 111 |
+
16 17 4 0 0 0
|
| 112 |
+
17 18 4 0 0 0
|
| 113 |
+
18 19 4 0 0 0
|
| 114 |
+
19 20 4 0 0 0
|
| 115 |
+
20 21 4 0 0 0
|
| 116 |
+
1 37 1 0 0 0
|
| 117 |
+
1 38 1 0 0 0
|
| 118 |
+
2 39 1 0 0 0
|
| 119 |
+
3 40 1 0 0 0
|
| 120 |
+
3 41 1 0 0 0
|
| 121 |
+
4 42 1 0 0 0
|
| 122 |
+
4 43 1 0 0 0
|
| 123 |
+
6 44 1 0 0 0
|
| 124 |
+
10 45 1 0 0 0
|
| 125 |
+
11 46 1 0 0 0
|
| 126 |
+
13 47 1 0 0 0
|
| 127 |
+
14 48 1 0 0 0
|
| 128 |
+
15 49 1 0 0 0
|
| 129 |
+
15 50 1 0 0 0
|
| 130 |
+
17 51 1 0 0 0
|
| 131 |
+
18 52 1 0 0 0
|
| 132 |
+
19 53 1 0 0 0
|
| 133 |
+
20 54 1 0 0 0
|
| 134 |
+
21 55 1 0 0 0
|
| 135 |
+
22 56 1 0 0 0
|
| 136 |
+
25 57 1 0 0 0
|
| 137 |
+
25 58 1 0 0 0
|
| 138 |
+
26 59 1 0 0 0
|
| 139 |
+
26 60 1 0 0 0
|
| 140 |
+
27 61 1 0 0 0
|
| 141 |
+
27 62 1 0 0 0
|
| 142 |
+
28 63 1 0 0 0
|
| 143 |
+
28 64 1 0 0 0
|
| 144 |
+
29 65 1 0 0 0
|
| 145 |
+
29 66 1 0 0 0
|
| 146 |
+
30 67 1 0 0 0
|
| 147 |
+
30 68 1 0 0 0
|
| 148 |
+
32 69 1 0 0 0
|
| 149 |
+
33 70 1 0 0 0
|
| 150 |
+
34 71 1 0 0 0
|
| 151 |
+
35 72 1 0 0 0
|
| 152 |
+
36 73 1 0 0 0
|
| 153 |
+
M END
|
| 154 |
+
$$$$
|
1kvo/1kvo_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1kvo/1kvo_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nqc/1nqc_ligand.mol2
ADDED
|
@@ -0,0 +1,140 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1nqc_ligand
|
| 7 |
+
61 63 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N43 2.1010 10.5570 49.8530 N.am 1 C4P -0.2499
|
| 14 |
+
2 C40 1.8820 10.4030 51.2240 C.2 1 C4P 0.2624
|
| 15 |
+
3 O41 0.9900 11.0720 51.7920 O.2 1 C4P -0.4005
|
| 16 |
+
4 N1 2.6420 9.5170 51.9300 N.am 1 C4P -0.2550
|
| 17 |
+
5 C2 2.3870 9.3610 53.3900 C.3 1 C4P 0.0577
|
| 18 |
+
6 C3 2.5330 7.8680 53.7470 C.3 1 C4P 0.0678
|
| 19 |
+
7 O4 3.8240 7.3870 53.2530 O.3 1 C4P -0.3758
|
| 20 |
+
8 C5 3.8980 7.3260 51.8000 C.3 1 C4P 0.0678
|
| 21 |
+
9 C6 3.6960 8.7480 51.1910 C.3 1 C4P 0.0577
|
| 22 |
+
10 C44 1.2410 11.5010 49.1100 C.3 1 C4P 0.1408
|
| 23 |
+
11 C45 -0.1270 10.8810 49.0090 C.2 1 C4P 0.2058
|
| 24 |
+
12 O46 -0.2580 9.7350 48.6960 O.2 1 C4P -0.3942
|
| 25 |
+
13 N54 -1.1330 11.6990 49.2820 N.am 1 C4P -0.2641
|
| 26 |
+
14 C55 -2.5240 11.3310 49.2290 C.3 1 C4P 0.1218
|
| 27 |
+
15 C56 -3.1600 11.2940 47.8490 C.2 1 C4P 0.1253
|
| 28 |
+
16 O57 -4.3590 11.0310 47.6870 O.2 1 C4P -0.3724
|
| 29 |
+
17 C58 -3.2060 11.7230 50.5910 C.3 1 C4P 0.0348
|
| 30 |
+
18 S1 -2.7020 10.4460 51.8120 S.3 1 C4P -0.1422
|
| 31 |
+
19 C1 -3.5510 10.9520 53.3430 C.3 1 C4P 0.0276
|
| 32 |
+
20 C62 -5.0330 10.5970 53.0280 C.ar 1 C4P -0.0332
|
| 33 |
+
21 C67 -5.9860 11.6430 52.6760 C.ar 1 C4P -0.0595
|
| 34 |
+
22 C66 -7.3540 11.2970 52.3670 C.ar 1 C4P -0.0685
|
| 35 |
+
23 C65 -7.7790 9.9080 52.4090 C.ar 1 C4P -0.0687
|
| 36 |
+
24 C64 -6.8370 8.8710 52.7630 C.ar 1 C4P -0.0685
|
| 37 |
+
25 C63 -5.4690 9.2120 53.0710 C.ar 1 C4P -0.0595
|
| 38 |
+
26 C47 1.6870 11.7530 47.6500 C.3 1 C4P 0.0212
|
| 39 |
+
27 C48 2.9500 12.5900 47.4580 C.ar 1 C4P -0.0386
|
| 40 |
+
28 C49 3.1750 13.7920 48.2370 C.ar 1 C4P -0.0601
|
| 41 |
+
29 C51 4.3720 14.5660 48.0310 C.ar 1 C4P -0.0686
|
| 42 |
+
30 C53 5.3440 14.1480 47.0490 C.ar 1 C4P -0.0687
|
| 43 |
+
31 C52 5.1180 12.9530 46.2780 C.ar 1 C4P -0.0686
|
| 44 |
+
32 C50 3.9230 12.1760 46.4840 C.ar 1 C4P -0.0601
|
| 45 |
+
33 H1 2.8205 10.0421 49.3870 H 1 C4P 0.1879
|
| 46 |
+
34 H2 1.3693 9.7033 53.6291 H 1 C4P 0.0542
|
| 47 |
+
35 H3 3.1169 9.9536 53.9610 H 1 C4P 0.0542
|
| 48 |
+
36 H4 1.7207 7.2946 53.2766 H 1 C4P 0.0580
|
| 49 |
+
37 H5 2.4855 7.7429 54.8388 H 1 C4P 0.0580
|
| 50 |
+
38 H6 3.1121 6.6545 51.4238 H 1 C4P 0.0580
|
| 51 |
+
39 H7 4.8839 6.9397 51.5021 H 1 C4P 0.0580
|
| 52 |
+
40 H8 4.6462 9.2992 51.2472 H 1 C4P 0.0542
|
| 53 |
+
41 H9 3.3926 8.6464 50.1386 H 1 C4P 0.0542
|
| 54 |
+
42 H10 1.2008 12.4569 49.6528 H 1 C4P 0.0820
|
| 55 |
+
43 H11 -0.9104 12.6383 49.5433 H 1 C4P 0.1885
|
| 56 |
+
44 H12 -2.4588 10.2437 49.3826 H 1 C4P 0.0798
|
| 57 |
+
45 H13 -2.5428 11.5051 46.9769 H 1 C4P 0.1374
|
| 58 |
+
46 H14 -4.3003 11.7315 50.4796 H 1 C4P 0.0427
|
| 59 |
+
47 H15 -2.8627 12.7162 50.9161 H 1 C4P 0.0427
|
| 60 |
+
48 H16 -3.4297 12.0293 53.5293 H 1 C4P 0.0538
|
| 61 |
+
49 H17 -3.1808 10.3859 54.2104 H 1 C4P 0.0538
|
| 62 |
+
50 H18 -5.6683 12.6790 52.6462 H 1 C4P 0.0557
|
| 63 |
+
51 H19 -8.0634 12.0733 52.1039 H 1 C4P 0.0599
|
| 64 |
+
52 H20 -8.8051 9.6492 52.1742 H 1 C4P 0.0559
|
| 65 |
+
53 H21 -7.1581 7.8362 52.7972 H 1 C4P 0.0599
|
| 66 |
+
54 H22 -4.7643 8.4319 53.3354 H 1 C4P 0.0557
|
| 67 |
+
55 H23 0.8635 12.2674 47.1330 H 1 C4P 0.0473
|
| 68 |
+
56 H24 1.8604 10.7738 47.1798 H 1 C4P 0.0473
|
| 69 |
+
57 H25 2.4440 14.1074 48.9727 H 1 C4P 0.0557
|
| 70 |
+
58 H26 4.5432 15.4636 48.6141 H 1 C4P 0.0599
|
| 71 |
+
59 H27 6.2430 14.7330 46.8922 H 1 C4P 0.0559
|
| 72 |
+
60 H28 5.8483 12.6378 45.5415 H 1 C4P 0.0599
|
| 73 |
+
61 H29 3.7567 11.2762 45.9028 H 1 C4P 0.0557
|
| 74 |
+
@<TRIPOS>BOND
|
| 75 |
+
1 1 2 am
|
| 76 |
+
2 1 10 1
|
| 77 |
+
3 2 3 2
|
| 78 |
+
4 2 4 am
|
| 79 |
+
5 4 5 1
|
| 80 |
+
6 4 9 1
|
| 81 |
+
7 5 6 1
|
| 82 |
+
8 6 7 1
|
| 83 |
+
9 7 8 1
|
| 84 |
+
10 8 9 1
|
| 85 |
+
11 10 11 1
|
| 86 |
+
12 10 26 1
|
| 87 |
+
13 11 12 2
|
| 88 |
+
14 11 13 am
|
| 89 |
+
15 13 14 1
|
| 90 |
+
16 14 15 1
|
| 91 |
+
17 14 17 1
|
| 92 |
+
18 15 16 2
|
| 93 |
+
19 17 18 1
|
| 94 |
+
20 18 19 1
|
| 95 |
+
21 19 20 1
|
| 96 |
+
22 20 21 ar
|
| 97 |
+
23 20 25 ar
|
| 98 |
+
24 21 22 ar
|
| 99 |
+
25 22 23 ar
|
| 100 |
+
26 23 24 ar
|
| 101 |
+
27 24 25 ar
|
| 102 |
+
28 26 27 1
|
| 103 |
+
29 27 28 ar
|
| 104 |
+
30 27 32 ar
|
| 105 |
+
31 28 29 ar
|
| 106 |
+
32 29 30 ar
|
| 107 |
+
33 30 31 ar
|
| 108 |
+
34 31 32 ar
|
| 109 |
+
35 1 33 1
|
| 110 |
+
36 5 34 1
|
| 111 |
+
37 5 35 1
|
| 112 |
+
38 6 36 1
|
| 113 |
+
39 6 37 1
|
| 114 |
+
40 8 38 1
|
| 115 |
+
41 8 39 1
|
| 116 |
+
42 9 40 1
|
| 117 |
+
43 9 41 1
|
| 118 |
+
44 10 42 1
|
| 119 |
+
45 13 43 1
|
| 120 |
+
46 14 44 1
|
| 121 |
+
47 15 45 1
|
| 122 |
+
48 17 46 1
|
| 123 |
+
49 17 47 1
|
| 124 |
+
50 19 48 1
|
| 125 |
+
51 19 49 1
|
| 126 |
+
52 21 50 1
|
| 127 |
+
53 22 51 1
|
| 128 |
+
54 23 52 1
|
| 129 |
+
55 24 53 1
|
| 130 |
+
56 25 54 1
|
| 131 |
+
57 26 55 1
|
| 132 |
+
58 26 56 1
|
| 133 |
+
59 28 57 1
|
| 134 |
+
60 29 58 1
|
| 135 |
+
61 30 59 1
|
| 136 |
+
62 31 60 1
|
| 137 |
+
63 32 61 1
|
| 138 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 139 |
+
1 C4P 1
|
| 140 |
+
|
1nqc/1nqc_ligand.sdf
ADDED
|
@@ -0,0 +1,130 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1nqc_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
61 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
2.1010 10.5570 49.8530 N 0 0 0 0 0
|
| 6 |
+
1.8820 10.4030 51.2240 C 0 0 0 0 0
|
| 7 |
+
0.9900 11.0720 51.7920 O 0 0 0 0 0
|
| 8 |
+
2.6420 9.5170 51.9300 N 0 0 0 0 0
|
| 9 |
+
2.3870 9.3610 53.3900 C 0 0 0 0 0
|
| 10 |
+
2.5330 7.8680 53.7470 C 0 0 0 0 0
|
| 11 |
+
3.8240 7.3870 53.2530 O 0 0 0 0 0
|
| 12 |
+
3.8980 7.3260 51.8000 C 0 0 0 0 0
|
| 13 |
+
3.6960 8.7480 51.1910 C 0 0 0 0 0
|
| 14 |
+
1.2410 11.5010 49.1100 C 0 0 0 0 0
|
| 15 |
+
-0.1270 10.8810 49.0090 C 0 0 0 0 0
|
| 16 |
+
-0.2580 9.7350 48.6960 O 0 0 0 0 0
|
| 17 |
+
-1.1330 11.6990 49.2820 N 0 0 0 0 0
|
| 18 |
+
-2.5240 11.3310 49.2290 C 0 0 0 0 0
|
| 19 |
+
-3.1600 11.2940 47.8490 C 0 0 0 0 0
|
| 20 |
+
-4.3590 11.0310 47.6870 O 0 0 0 0 0
|
| 21 |
+
-3.2060 11.7230 50.5910 C 0 0 0 0 0
|
| 22 |
+
-2.7020 10.4460 51.8120 S 0 0 0 0 0
|
| 23 |
+
-3.5510 10.9520 53.3430 C 0 0 0 0 0
|
| 24 |
+
-5.0330 10.5970 53.0280 C 0 0 0 0 0
|
| 25 |
+
-5.9860 11.6430 52.6760 C 0 0 0 0 0
|
| 26 |
+
-7.3540 11.2970 52.3670 C 0 0 0 0 0
|
| 27 |
+
-7.7790 9.9080 52.4090 C 0 0 0 0 0
|
| 28 |
+
-6.8370 8.8710 52.7630 C 0 0 0 0 0
|
| 29 |
+
-5.4690 9.2120 53.0710 C 0 0 0 0 0
|
| 30 |
+
1.6870 11.7530 47.6500 C 0 0 0 0 0
|
| 31 |
+
2.9500 12.5900 47.4580 C 0 0 0 0 0
|
| 32 |
+
3.1750 13.7920 48.2370 C 0 0 0 0 0
|
| 33 |
+
4.3720 14.5660 48.0310 C 0 0 0 0 0
|
| 34 |
+
5.3440 14.1480 47.0490 C 0 0 0 0 0
|
| 35 |
+
5.1180 12.9530 46.2780 C 0 0 0 0 0
|
| 36 |
+
3.9230 12.1760 46.4840 C 0 0 0 0 0
|
| 37 |
+
2.8349 10.0318 49.3776 H 0 0 0 0 0
|
| 38 |
+
1.3833 9.7086 53.6346 H 0 0 0 0 0
|
| 39 |
+
3.1010 9.9546 53.9609 H 0 0 0 0 0
|
| 40 |
+
1.7263 7.2981 53.2859 H 0 0 0 0 0
|
| 41 |
+
2.4814 7.7408 54.8283 H 0 0 0 0 0
|
| 42 |
+
3.1147 6.6645 51.4300 H 0 0 0 0 0
|
| 43 |
+
4.8779 6.9483 51.5079 H 0 0 0 0 0
|
| 44 |
+
4.6372 9.2927 51.2656 H 0 0 0 0 0
|
| 45 |
+
3.3798 8.6379 50.1537 H 0 0 0 0 0
|
| 46 |
+
1.2819 12.4465 49.6507 H 0 0 0 0 0
|
| 47 |
+
-0.9060 12.6570 49.5485 H 0 0 0 0 0
|
| 48 |
+
-2.7757 10.2705 49.2404 H 0 0 0 0 0
|
| 49 |
+
-2.5423 11.5053 46.9761 H 0 0 0 0 0
|
| 50 |
+
-4.2906 11.7590 50.4886 H 0 0 0 0 0
|
| 51 |
+
-2.8931 12.7163 50.9129 H 0 0 0 0 0
|
| 52 |
+
-3.4034 12.0034 53.5897 H 0 0 0 0 0
|
| 53 |
+
-3.1684 10.4519 54.2327 H 0 0 0 0 0
|
| 54 |
+
-5.6665 12.6847 52.6461 H 0 0 0 0 0
|
| 55 |
+
-8.0673 12.0776 52.1024 H 0 0 0 0 0
|
| 56 |
+
-8.8108 9.6477 52.1729 H 0 0 0 0 0
|
| 57 |
+
-7.1599 7.8305 52.7974 H 0 0 0 0 0
|
| 58 |
+
-4.7604 8.4276 53.3368 H 0 0 0 0 0
|
| 59 |
+
0.8790 12.3138 47.1801 H 0 0 0 0 0
|
| 60 |
+
1.9078 10.7724 47.2284 H 0 0 0 0 0
|
| 61 |
+
2.4400 14.1091 48.9768 H 0 0 0 0 0
|
| 62 |
+
4.5442 15.4686 48.6174 H 0 0 0 0 0
|
| 63 |
+
6.2480 14.7363 46.8913 H 0 0 0 0 0
|
| 64 |
+
5.8523 12.6361 45.5375 H 0 0 0 0 0
|
| 65 |
+
3.7558 11.2712 45.8996 H 0 0 0 0 0
|
| 66 |
+
1 2 1 0 0 0
|
| 67 |
+
1 10 1 0 0 0
|
| 68 |
+
2 3 2 0 0 0
|
| 69 |
+
2 4 1 0 0 0
|
| 70 |
+
4 5 1 0 0 0
|
| 71 |
+
4 9 1 0 0 0
|
| 72 |
+
5 6 1 0 0 0
|
| 73 |
+
6 7 1 0 0 0
|
| 74 |
+
7 8 1 0 0 0
|
| 75 |
+
8 9 1 0 0 0
|
| 76 |
+
10 11 1 0 0 0
|
| 77 |
+
10 26 1 0 0 0
|
| 78 |
+
11 12 2 0 0 0
|
| 79 |
+
11 13 1 0 0 0
|
| 80 |
+
13 14 1 0 0 0
|
| 81 |
+
14 15 1 0 0 0
|
| 82 |
+
14 17 1 0 0 0
|
| 83 |
+
15 16 2 0 0 0
|
| 84 |
+
17 18 1 0 0 0
|
| 85 |
+
18 19 1 0 0 0
|
| 86 |
+
19 20 1 0 0 0
|
| 87 |
+
20 21 4 0 0 0
|
| 88 |
+
20 25 4 0 0 0
|
| 89 |
+
21 22 4 0 0 0
|
| 90 |
+
22 23 4 0 0 0
|
| 91 |
+
23 24 4 0 0 0
|
| 92 |
+
24 25 4 0 0 0
|
| 93 |
+
26 27 1 0 0 0
|
| 94 |
+
27 28 4 0 0 0
|
| 95 |
+
27 32 4 0 0 0
|
| 96 |
+
28 29 4 0 0 0
|
| 97 |
+
29 30 4 0 0 0
|
| 98 |
+
30 31 4 0 0 0
|
| 99 |
+
31 32 4 0 0 0
|
| 100 |
+
1 33 1 0 0 0
|
| 101 |
+
5 34 1 0 0 0
|
| 102 |
+
5 35 1 0 0 0
|
| 103 |
+
6 36 1 0 0 0
|
| 104 |
+
6 37 1 0 0 0
|
| 105 |
+
8 38 1 0 0 0
|
| 106 |
+
8 39 1 0 0 0
|
| 107 |
+
9 40 1 0 0 0
|
| 108 |
+
9 41 1 0 0 0
|
| 109 |
+
10 42 1 0 0 0
|
| 110 |
+
13 43 1 0 0 0
|
| 111 |
+
14 44 1 0 0 0
|
| 112 |
+
15 45 1 0 0 0
|
| 113 |
+
17 46 1 0 0 0
|
| 114 |
+
17 47 1 0 0 0
|
| 115 |
+
19 48 1 0 0 0
|
| 116 |
+
19 49 1 0 0 0
|
| 117 |
+
21 50 1 0 0 0
|
| 118 |
+
22 51 1 0 0 0
|
| 119 |
+
23 52 1 0 0 0
|
| 120 |
+
24 53 1 0 0 0
|
| 121 |
+
25 54 1 0 0 0
|
| 122 |
+
26 55 1 0 0 0
|
| 123 |
+
26 56 1 0 0 0
|
| 124 |
+
28 57 1 0 0 0
|
| 125 |
+
29 58 1 0 0 0
|
| 126 |
+
30 59 1 0 0 0
|
| 127 |
+
31 60 1 0 0 0
|
| 128 |
+
32 61 1 0 0 0
|
| 129 |
+
M END
|
| 130 |
+
$$$$
|
1nqc/1nqc_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1nqc/1nqc_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1r17/1r17_ligand.mol2
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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|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:50 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1r17_ligand
|
| 7 |
+
168 171 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 48.4420 17.9430 106.3910 N.4 1 GLY 0.2357
|
| 14 |
+
2 CA 49.6600 17.0840 106.5350 C.3 1 GLY 0.0545
|
| 15 |
+
3 C 49.9880 16.3580 105.2440 C.2 1 GLY 0.2236
|
| 16 |
+
4 O 50.5100 15.2410 105.2580 O.2 1 GLY -0.3910
|
| 17 |
+
5 N 49.6800 16.9890 104.1160 N.am 1 PHE -0.2615
|
| 18 |
+
6 CA 49.9480 16.3860 102.8170 C.3 1 PHE 0.1283
|
| 19 |
+
7 C 51.0420 17.1380 102.0580 C.2 1 PHE 0.2037
|
| 20 |
+
8 O 51.0850 18.3690 102.0680 O.2 1 PHE -0.3944
|
| 21 |
+
9 CB 48.6650 16.3580 101.9860 C.3 1 PHE -0.0244
|
| 22 |
+
10 N 51.9250 16.3910 101.4040 N.am 1 PHE -0.2619
|
| 23 |
+
11 CA 53.0010 16.9860 100.6120 C.3 1 PHE 0.1404
|
| 24 |
+
12 C 52.7110 16.6270 99.1530 C.2 1 PHE 0.2061
|
| 25 |
+
13 O 52.6040 15.4560 98.7970 O.2 1 PHE -0.3942
|
| 26 |
+
14 CB 54.3560 16.4590 101.0880 C.3 1 PHE 0.0214
|
| 27 |
+
15 CG 54.5890 16.6840 102.5570 C.ar 1 PHE -0.0386
|
| 28 |
+
16 CD1 54.0320 15.8230 103.4980 C.ar 1 PHE -0.0601
|
| 29 |
+
17 CD2 55.2980 17.7960 103.0020 C.ar 1 PHE -0.0601
|
| 30 |
+
18 CE1 54.1710 16.0650 104.8630 C.ar 1 PHE -0.0686
|
| 31 |
+
19 CE2 55.4450 18.0510 104.3600 C.ar 1 PHE -0.0686
|
| 32 |
+
20 CZ 54.8780 17.1820 105.2970 C.ar 1 PHE -0.0687
|
| 33 |
+
21 N 52.5780 17.6600 98.3280 N.am 1 PHE -0.2618
|
| 34 |
+
22 CA 52.1980 17.5290 96.9280 C.3 1 PHE 0.1404
|
| 35 |
+
23 C 53.2460 17.5830 95.8240 C.2 1 PHE 0.2060
|
| 36 |
+
24 O 54.2780 18.2420 95.9440 O.2 1 PHE -0.3942
|
| 37 |
+
25 CB 51.1610 18.6090 96.5960 C.3 1 PHE 0.0214
|
| 38 |
+
26 CG 49.8950 18.5050 97.3900 C.ar 1 PHE -0.0386
|
| 39 |
+
27 CD1 48.9030 17.6050 97.0190 C.ar 1 PHE -0.0601
|
| 40 |
+
28 CD2 49.6920 19.3080 98.5090 C.ar 1 PHE -0.0601
|
| 41 |
+
29 CE1 47.7240 17.5000 97.7540 C.ar 1 PHE -0.0686
|
| 42 |
+
30 CE2 48.5130 19.2080 99.2540 C.ar 1 PHE -0.0686
|
| 43 |
+
31 CZ 47.5310 18.3040 98.8700 C.ar 1 PHE -0.0687
|
| 44 |
+
32 N 52.9180 16.8920 94.7340 N.am 1 SER -0.2614
|
| 45 |
+
33 CA 53.7100 16.8620 93.5090 C.3 1 SER 0.1539
|
| 46 |
+
34 C 52.7090 16.4900 92.4110 C.2 1 SER 0.2062
|
| 47 |
+
35 O 51.4950 16.5560 92.6290 O.2 1 SER -0.3943
|
| 48 |
+
36 CB 54.8410 15.8390 93.5770 C.3 1 SER 0.0843
|
| 49 |
+
37 OG 55.7550 16.0580 92.5060 O.3 1 SER -0.3903
|
| 50 |
+
38 N 53.1960 16.1050 91.2370 N.am 1 ALA -0.2639
|
| 51 |
+
39 CA 52.2860 15.7550 90.1530 C.3 1 ALA 0.1282
|
| 52 |
+
40 C 52.9170 14.8190 89.1310 C.2 1 ALA 0.2036
|
| 53 |
+
41 O 54.1410 14.7720 88.9780 O.2 1 ALA -0.3944
|
| 54 |
+
42 CB 51.8000 17.0210 89.4660 C.3 1 ALA -0.0244
|
| 55 |
+
43 N 52.0590 14.0830 88.4320 N.am 1 ARG -0.2637
|
| 56 |
+
44 CA 52.4800 13.1360 87.4100 C.3 1 ARG 0.1311
|
| 57 |
+
45 C 52.1460 13.6630 86.0160 C.2 1 ARG 0.2037
|
| 58 |
+
46 O 51.2740 14.5210 85.8510 O.2 1 ARG -0.3944
|
| 59 |
+
47 CB 51.7550 11.7950 87.5840 C.3 1 ARG -0.0092
|
| 60 |
+
48 CG 52.0660 11.0150 88.8420 C.3 1 ARG -0.0156
|
| 61 |
+
49 CD 51.5110 9.6020 88.6770 C.3 1 ARG 0.0627
|
| 62 |
+
50 NE 52.0510 8.6470 89.6420 N.pl3 1 ARG -0.2723
|
| 63 |
+
51 CZ 52.5690 7.4660 89.3120 C.cat 1 ARG 0.2882
|
| 64 |
+
52 NH1 52.6230 7.0910 88.0390 N.pl3 1 ARG -0.2849
|
| 65 |
+
53 NH2 53.0190 6.6510 90.2530 N.pl3 1 ARG -0.2849
|
| 66 |
+
54 N 52.8420 13.1230 85.0210 N.am 1 GLY -0.2664
|
| 67 |
+
55 CA 52.6050 13.4870 83.6370 C.3 1 GLY 0.1201
|
| 68 |
+
56 C 52.2910 12.2060 82.8840 C.2 1 GLY 0.2009
|
| 69 |
+
57 O 52.8060 11.1410 83.2340 O.2 1 GLY -0.3947
|
| 70 |
+
58 N 51.4390 12.3000 81.8700 N.am 1 HIS -0.2621
|
| 71 |
+
59 CA 51.0490 11.1430 81.0750 C.3 1 HIS 0.1421
|
| 72 |
+
60 C 50.9250 11.4840 79.6040 C.2 1 HIS 0.2060
|
| 73 |
+
61 O 50.4140 12.5470 79.2380 O.2 1 HIS -0.3942
|
| 74 |
+
62 CB 49.7110 10.5800 81.5590 C.3 1 HIS 0.0427
|
| 75 |
+
63 CG 49.0780 9.6160 80.6050 C.2 1 HIS 0.0561
|
| 76 |
+
64 ND1 49.6080 8.3600 80.3570 N.pl3 1 HIS -0.2623
|
| 77 |
+
65 CD2 47.9800 9.7150 79.8210 C.2 1 HIS -0.0276
|
| 78 |
+
66 CE1 48.8500 7.7380 79.4600 C.2 1 HIS 0.0875
|
| 79 |
+
67 NE2 47.8630 8.5420 79.1250 N.2 1 HIS -0.3437
|
| 80 |
+
68 N 51.3780 10.5640 78.7550 N.am 1 ARG -0.2636
|
| 81 |
+
69 CA 51.3130 10.7670 77.2920 C.3 1 ARG 0.1313
|
| 82 |
+
70 C 50.4040 9.7620 76.5700 C.2 1 ARG 0.2065
|
| 83 |
+
71 O 50.7700 8.6080 76.4070 O.2 1 ARG -0.3942
|
| 84 |
+
72 CB 52.7090 10.6660 76.6890 C.3 1 ARG -0.0092
|
| 85 |
+
73 CG 53.6440 11.8170 77.0130 C.3 1 ARG -0.0156
|
| 86 |
+
74 CD 54.9600 11.7230 76.2380 C.3 1 ARG 0.0627
|
| 87 |
+
75 NE 55.8770 10.7540 76.8260 N.pl3 1 ARG -0.2723
|
| 88 |
+
76 CZ 56.9600 10.2860 76.2100 C.cat 1 ARG 0.2882
|
| 89 |
+
77 NH1 57.2620 10.6960 74.9770 N.pl3 1 ARG -0.2849
|
| 90 |
+
78 NH2 57.7520 9.4110 76.8260 N.pl3 1 ARG -0.2849
|
| 91 |
+
79 N 49.2140 10.2120 76.1040 N.am 1 PRO -0.2485
|
| 92 |
+
80 CA 48.2550 9.3460 75.3820 C.3 1 PRO 0.1448
|
| 93 |
+
81 C 48.7810 9.2370 73.9110 C.2 1 PRO 0.2573
|
| 94 |
+
82 O 49.8370 9.8310 73.6790 O.2 1 PRO -0.3680
|
| 95 |
+
83 CB 46.8980 10.1140 75.5120 C.3 1 PRO -0.0090
|
| 96 |
+
84 CG 47.1560 11.1810 76.6310 C.3 1 PRO -0.0280
|
| 97 |
+
85 CD 48.6130 11.5100 76.4750 C.3 1 PRO 0.0371
|
| 98 |
+
86 O1 48.1327 8.5501 72.9746 O.3 1 PRO -0.2910
|
| 99 |
+
87 H1 48.2542 18.4088 107.2649 H 1 GLY 0.2012
|
| 100 |
+
88 H2 47.6530 17.3679 106.1404 H 1 GLY 0.2012
|
| 101 |
+
89 H3 48.5989 18.6305 105.6708 H 1 GLY 0.2012
|
| 102 |
+
90 H4 49.4814 16.3413 107.3265 H 1 GLY 0.1061
|
| 103 |
+
91 H5 50.5137 17.7191 106.8140 H 1 GLY 0.1061
|
| 104 |
+
92 H6 49.2567 17.8939 104.1594 H 1 PHE 0.1884
|
| 105 |
+
93 H7 50.2871 15.3521 102.9783 H 1 PHE 0.0797
|
| 106 |
+
94 H8 48.8724 15.9021 101.0067 H 1 PHE 0.0277
|
| 107 |
+
95 H9 48.2989 17.3852 101.8420 H 1 PHE 0.0277
|
| 108 |
+
96 H10 47.9007 15.7665 102.5113 H 1 PHE 0.0277
|
| 109 |
+
97 H11 51.8519 15.3950 101.4547 H 1 PHE 0.1885
|
| 110 |
+
98 H12 52.9892 18.0798 100.7274 H 1 PHE 0.0823
|
| 111 |
+
99 H13 55.1495 16.9715 100.5244 H 1 PHE 0.0474
|
| 112 |
+
100 H14 54.4026 15.3786 100.8868 H 1 PHE 0.0474
|
| 113 |
+
101 H15 53.4817 14.9509 103.1638 H 1 PHE 0.0557
|
| 114 |
+
102 H16 55.7413 18.4719 102.2797 H 1 PHE 0.0557
|
| 115 |
+
103 H17 53.7302 15.3859 105.5838 H 1 PHE 0.0599
|
| 116 |
+
104 H18 55.9982 18.9220 104.6922 H 1 PHE 0.0599
|
| 117 |
+
105 H19 54.9888 17.3777 106.3574 H 1 PHE 0.0559
|
| 118 |
+
106 H20 52.7481 18.5774 98.6879 H 1 PHE 0.1885
|
| 119 |
+
107 H21 51.7165 16.5437 96.8424 H 1 PHE 0.0823
|
| 120 |
+
108 H22 50.9072 18.5280 95.5288 H 1 PHE 0.0474
|
| 121 |
+
109 H23 51.6119 19.5930 96.7920 H 1 PHE 0.0474
|
| 122 |
+
110 H24 49.0483 16.9772 96.1473 H 1 PHE 0.0557
|
| 123 |
+
111 H25 50.4556 20.0179 98.8057 H 1 PHE 0.0557
|
| 124 |
+
112 H26 46.9590 16.7924 97.4555 H 1 PHE 0.0599
|
| 125 |
+
113 H27 48.3661 19.8332 100.1273 H 1 PHE 0.0599
|
| 126 |
+
114 H28 46.6133 18.2259 99.4417 H 1 PHE 0.0559
|
| 127 |
+
115 H29 52.0727 16.3582 94.7565 H 1 SER 0.1884
|
| 128 |
+
116 H30 54.1405 17.8553 93.3139 H 1 SER 0.0823
|
| 129 |
+
117 H31 54.4217 14.8252 93.4976 H 1 SER 0.0606
|
| 130 |
+
118 H32 55.3702 15.9429 94.5357 H 1 SER 0.0606
|
| 131 |
+
119 H33 56.4561 15.4186 92.5537 H 1 SER 0.2097
|
| 132 |
+
120 H34 54.1849 16.0553 91.0968 H 1 ALA 0.1883
|
| 133 |
+
121 H35 51.4184 15.2404 90.5917 H 1 ALA 0.0797
|
| 134 |
+
122 H36 51.1137 16.7543 88.6487 H 1 ALA 0.0277
|
| 135 |
+
123 H37 52.6611 17.5701 89.0573 H 1 ALA 0.0277
|
| 136 |
+
124 H38 51.2734 17.6547 90.1948 H 1 ALA 0.0277
|
| 137 |
+
125 H39 51.0814 14.1843 88.6163 H 1 ARG 0.1883
|
| 138 |
+
126 H40 53.5657 12.9805 87.4936 H 1 ARG 0.0800
|
| 139 |
+
127 H41 52.0166 11.1602 86.7246 H 1 ARG 0.0313
|
| 140 |
+
128 H42 50.6737 11.9966 87.5752 H 1 ARG 0.0313
|
| 141 |
+
129 H43 51.5938 11.5016 89.7081 H 1 ARG 0.0301
|
| 142 |
+
130 H44 53.1546 10.9720 88.9939 H 1 ARG 0.0301
|
| 143 |
+
131 H45 51.7542 9.2485 87.6641 H 1 ARG 0.0689
|
| 144 |
+
132 H46 50.4185 9.6406 88.7995 H 1 ARG 0.0689
|
| 145 |
+
133 H47 52.0295 8.9035 90.6393 H 1 ARG 0.2642
|
| 146 |
+
134 H48 53.0246 6.1763 87.7882 H 1 ARG 0.2615
|
| 147 |
+
135 H49 52.2632 7.7149 87.3026 H 1 ARG 0.2615
|
| 148 |
+
136 H50 52.9802 6.9353 91.2422 H 1 ARG 0.2615
|
| 149 |
+
137 H51 53.4079 5.7325 89.9960 H 1 ARG 0.2615
|
| 150 |
+
138 H52 53.5483 12.4473 85.2321 H 1 GLY 0.1881
|
| 151 |
+
139 H53 53.5016 13.9631 83.2135 H 1 GLY 0.0763
|
| 152 |
+
140 H54 51.7547 14.1816 83.5701 H 1 GLY 0.0763
|
| 153 |
+
141 H55 51.0523 13.1942 81.6446 H 1 HIS 0.1885
|
| 154 |
+
142 H56 51.8227 10.3699 81.1918 H 1 HIS 0.0824
|
| 155 |
+
143 H57 49.0176 11.4197 81.7139 H 1 HIS 0.0491
|
| 156 |
+
144 H58 49.8786 10.0618 82.5147 H 1 HIS 0.0491
|
| 157 |
+
145 H59 50.4539 7.9708 80.7973 H 1 HIS 0.2386
|
| 158 |
+
146 H60 47.3110 10.5718 79.7555 H 1 HIS 0.0324
|
| 159 |
+
147 H61 49.0167 6.7353 79.0692 H 1 HIS 0.1149
|
| 160 |
+
148 H62 51.7706 9.7175 79.1145 H 1 ARG 0.1883
|
| 161 |
+
149 H63 50.9188 11.7777 77.1099 H 1 ARG 0.0800
|
| 162 |
+
150 H64 52.6031 10.6126 75.5954 H 1 ARG 0.0313
|
| 163 |
+
151 H65 53.1717 9.7389 77.0583 H 1 ARG 0.0313
|
| 164 |
+
152 H66 53.8648 11.8025 78.0905 H 1 ARG 0.0301
|
| 165 |
+
153 H67 53.1460 12.7628 76.7534 H 1 ARG 0.0301
|
| 166 |
+
154 H68 55.4421 12.7117 76.2371 H 1 ARG 0.0689
|
| 167 |
+
155 H69 54.7410 11.4209 75.2032 H 1 ARG 0.0689
|
| 168 |
+
156 H70 55.6744 10.4108 77.7758 H 1 ARG 0.2642
|
| 169 |
+
157 H71 58.1011 10.3312 74.5040 H 1 ARG 0.2615
|
| 170 |
+
158 H72 56.6561 11.3774 74.4980 H 1 ARG 0.2615
|
| 171 |
+
159 H73 57.5237 9.0910 77.7780 H 1 ARG 0.2615
|
| 172 |
+
160 H74 58.5931 9.0540 76.3506 H 1 ARG 0.2615
|
| 173 |
+
161 H75 48.1788 8.3450 75.8316 H 1 PRO 0.0818
|
| 174 |
+
162 H76 46.0901 9.4285 75.8075 H 1 PRO 0.0314
|
| 175 |
+
163 H77 46.6353 10.6026 74.5622 H 1 PRO 0.0314
|
| 176 |
+
164 H78 46.5327 12.0736 76.4739 H 1 PRO 0.0287
|
| 177 |
+
165 H79 46.9523 10.7622 77.6276 H 1 PRO 0.0287
|
| 178 |
+
166 H80 48.7661 12.2567 75.6819 H 1 PRO 0.0524
|
| 179 |
+
167 H81 49.0359 11.8853 77.4186 H 1 PRO 0.0524
|
| 180 |
+
168 H82 48.6948 7.8591 72.6441 H 1 PRO 0.2540
|
| 181 |
+
@<TRIPOS>BOND
|
| 182 |
+
1 2 1 1
|
| 183 |
+
2 3 2 1
|
| 184 |
+
3 3 4 2
|
| 185 |
+
4 6 5 1
|
| 186 |
+
5 6 9 1
|
| 187 |
+
6 7 6 1
|
| 188 |
+
7 7 8 2
|
| 189 |
+
8 5 3 am
|
| 190 |
+
9 11 10 1
|
| 191 |
+
10 11 14 1
|
| 192 |
+
11 12 11 1
|
| 193 |
+
12 12 13 2
|
| 194 |
+
13 14 15 1
|
| 195 |
+
14 15 16 ar
|
| 196 |
+
15 15 17 ar
|
| 197 |
+
16 17 19 ar
|
| 198 |
+
17 19 20 ar
|
| 199 |
+
18 18 20 ar
|
| 200 |
+
19 16 18 ar
|
| 201 |
+
20 10 7 am
|
| 202 |
+
21 22 21 1
|
| 203 |
+
22 22 25 1
|
| 204 |
+
23 23 22 1
|
| 205 |
+
24 23 24 2
|
| 206 |
+
25 25 26 1
|
| 207 |
+
26 26 27 ar
|
| 208 |
+
27 26 28 ar
|
| 209 |
+
28 28 30 ar
|
| 210 |
+
29 30 31 ar
|
| 211 |
+
30 29 31 ar
|
| 212 |
+
31 27 29 ar
|
| 213 |
+
32 21 12 am
|
| 214 |
+
33 33 32 1
|
| 215 |
+
34 33 36 1
|
| 216 |
+
35 34 33 1
|
| 217 |
+
36 34 35 2
|
| 218 |
+
37 36 37 1
|
| 219 |
+
38 32 23 am
|
| 220 |
+
39 39 38 1
|
| 221 |
+
40 39 42 1
|
| 222 |
+
41 40 39 1
|
| 223 |
+
42 40 41 2
|
| 224 |
+
43 38 34 am
|
| 225 |
+
44 44 43 1
|
| 226 |
+
45 44 47 1
|
| 227 |
+
46 45 44 1
|
| 228 |
+
47 45 46 2
|
| 229 |
+
48 47 48 1
|
| 230 |
+
49 48 49 1
|
| 231 |
+
50 49 50 1
|
| 232 |
+
51 50 51 ar
|
| 233 |
+
52 51 53 ar
|
| 234 |
+
53 51 52 ar
|
| 235 |
+
54 43 40 am
|
| 236 |
+
55 55 54 1
|
| 237 |
+
56 56 55 1
|
| 238 |
+
57 56 57 2
|
| 239 |
+
58 54 45 am
|
| 240 |
+
59 59 58 1
|
| 241 |
+
60 59 62 1
|
| 242 |
+
61 60 59 1
|
| 243 |
+
62 60 61 2
|
| 244 |
+
63 62 63 1
|
| 245 |
+
64 63 64 1
|
| 246 |
+
65 63 65 2
|
| 247 |
+
66 65 67 1
|
| 248 |
+
67 67 66 2
|
| 249 |
+
68 64 66 1
|
| 250 |
+
69 58 56 am
|
| 251 |
+
70 69 68 1
|
| 252 |
+
71 69 72 1
|
| 253 |
+
72 70 69 1
|
| 254 |
+
73 70 71 2
|
| 255 |
+
74 72 73 1
|
| 256 |
+
75 73 74 1
|
| 257 |
+
76 74 75 1
|
| 258 |
+
77 75 76 ar
|
| 259 |
+
78 76 78 ar
|
| 260 |
+
79 76 77 ar
|
| 261 |
+
80 68 60 am
|
| 262 |
+
81 80 81 1
|
| 263 |
+
82 80 83 1
|
| 264 |
+
83 79 80 1
|
| 265 |
+
84 79 85 1
|
| 266 |
+
85 85 84 1
|
| 267 |
+
86 84 83 1
|
| 268 |
+
87 81 82 2
|
| 269 |
+
88 70 79 am
|
| 270 |
+
89 81 86 1
|
| 271 |
+
90 1 87 1
|
| 272 |
+
91 1 88 1
|
| 273 |
+
92 1 89 1
|
| 274 |
+
93 2 90 1
|
| 275 |
+
94 2 91 1
|
| 276 |
+
95 5 92 1
|
| 277 |
+
96 6 93 1
|
| 278 |
+
97 9 94 1
|
| 279 |
+
98 9 95 1
|
| 280 |
+
99 9 96 1
|
| 281 |
+
100 10 97 1
|
| 282 |
+
101 11 98 1
|
| 283 |
+
102 14 99 1
|
| 284 |
+
103 14 100 1
|
| 285 |
+
104 16 101 1
|
| 286 |
+
105 17 102 1
|
| 287 |
+
106 18 103 1
|
| 288 |
+
107 19 104 1
|
| 289 |
+
108 20 105 1
|
| 290 |
+
109 21 106 1
|
| 291 |
+
110 22 107 1
|
| 292 |
+
111 25 108 1
|
| 293 |
+
112 25 109 1
|
| 294 |
+
113 27 110 1
|
| 295 |
+
114 28 111 1
|
| 296 |
+
115 29 112 1
|
| 297 |
+
116 30 113 1
|
| 298 |
+
117 31 114 1
|
| 299 |
+
118 32 115 1
|
| 300 |
+
119 33 116 1
|
| 301 |
+
120 36 117 1
|
| 302 |
+
121 36 118 1
|
| 303 |
+
122 37 119 1
|
| 304 |
+
123 38 120 1
|
| 305 |
+
124 39 121 1
|
| 306 |
+
125 42 122 1
|
| 307 |
+
126 42 123 1
|
| 308 |
+
127 42 124 1
|
| 309 |
+
128 43 125 1
|
| 310 |
+
129 44 126 1
|
| 311 |
+
130 47 127 1
|
| 312 |
+
131 47 128 1
|
| 313 |
+
132 48 129 1
|
| 314 |
+
133 48 130 1
|
| 315 |
+
134 49 131 1
|
| 316 |
+
135 49 132 1
|
| 317 |
+
136 50 133 1
|
| 318 |
+
137 52 134 1
|
| 319 |
+
138 52 135 1
|
| 320 |
+
139 53 136 1
|
| 321 |
+
140 53 137 1
|
| 322 |
+
141 54 138 1
|
| 323 |
+
142 55 139 1
|
| 324 |
+
143 55 140 1
|
| 325 |
+
144 58 141 1
|
| 326 |
+
145 59 142 1
|
| 327 |
+
146 62 143 1
|
| 328 |
+
147 62 144 1
|
| 329 |
+
148 64 145 1
|
| 330 |
+
149 65 146 1
|
| 331 |
+
150 66 147 1
|
| 332 |
+
151 68 148 1
|
| 333 |
+
152 69 149 1
|
| 334 |
+
153 72 150 1
|
| 335 |
+
154 72 151 1
|
| 336 |
+
155 73 152 1
|
| 337 |
+
156 73 153 1
|
| 338 |
+
157 74 154 1
|
| 339 |
+
158 74 155 1
|
| 340 |
+
159 75 156 1
|
| 341 |
+
160 77 157 1
|
| 342 |
+
161 77 158 1
|
| 343 |
+
162 78 159 1
|
| 344 |
+
163 78 160 1
|
| 345 |
+
164 80 161 1
|
| 346 |
+
165 83 162 1
|
| 347 |
+
166 83 163 1
|
| 348 |
+
167 84 164 1
|
| 349 |
+
168 84 165 1
|
| 350 |
+
169 85 166 1
|
| 351 |
+
170 85 167 1
|
| 352 |
+
171 86 168 1
|
| 353 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 354 |
+
1 GLY 1
|
| 355 |
+
|
1r17/1r17_ligand.sdf
ADDED
|
@@ -0,0 +1,339 @@
|
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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 |
+
1r17_ligand
|
| 2 |
+
-I-interpret-
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| 3 |
+
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| 4 |
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165168 0 0 0 0 0 0 0 0999 V2000
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| 236 |
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67 66 4 0 0 0
|
| 237 |
+
64 66 4 0 0 0
|
| 238 |
+
58 56 1 0 0 0
|
| 239 |
+
69 68 1 0 0 0
|
| 240 |
+
69 72 1 0 0 0
|
| 241 |
+
70 69 1 0 0 0
|
| 242 |
+
70 71 2 0 0 0
|
| 243 |
+
72 73 1 0 0 0
|
| 244 |
+
73 74 1 0 0 0
|
| 245 |
+
74 75 1 0 0 0
|
| 246 |
+
75 76 1 0 0 0
|
| 247 |
+
76 78 2 0 0 0
|
| 248 |
+
76 77 1 0 0 0
|
| 249 |
+
68 60 1 0 0 0
|
| 250 |
+
80 81 1 0 0 0
|
| 251 |
+
80 83 1 0 0 0
|
| 252 |
+
79 80 1 0 0 0
|
| 253 |
+
79 85 1 0 0 0
|
| 254 |
+
85 84 1 0 0 0
|
| 255 |
+
84 83 1 0 0 0
|
| 256 |
+
81 82 2 0 0 0
|
| 257 |
+
70 79 1 0 0 0
|
| 258 |
+
81 86 1 0 0 0
|
| 259 |
+
1 87 1 0 0 0
|
| 260 |
+
1 88 1 0 0 0
|
| 261 |
+
1 89 1 0 0 0
|
| 262 |
+
2 90 1 0 0 0
|
| 263 |
+
2 91 1 0 0 0
|
| 264 |
+
5 92 1 0 0 0
|
| 265 |
+
6 93 1 0 0 0
|
| 266 |
+
9 94 1 0 0 0
|
| 267 |
+
9 95 1 0 0 0
|
| 268 |
+
9 96 1 0 0 0
|
| 269 |
+
10 97 1 0 0 0
|
| 270 |
+
11 98 1 0 0 0
|
| 271 |
+
14 99 1 0 0 0
|
| 272 |
+
14100 1 0 0 0
|
| 273 |
+
16101 1 0 0 0
|
| 274 |
+
17102 1 0 0 0
|
| 275 |
+
18103 1 0 0 0
|
| 276 |
+
19104 1 0 0 0
|
| 277 |
+
20105 1 0 0 0
|
| 278 |
+
21106 1 0 0 0
|
| 279 |
+
22107 1 0 0 0
|
| 280 |
+
25108 1 0 0 0
|
| 281 |
+
25109 1 0 0 0
|
| 282 |
+
27110 1 0 0 0
|
| 283 |
+
28111 1 0 0 0
|
| 284 |
+
29112 1 0 0 0
|
| 285 |
+
30113 1 0 0 0
|
| 286 |
+
31114 1 0 0 0
|
| 287 |
+
32115 1 0 0 0
|
| 288 |
+
33116 1 0 0 0
|
| 289 |
+
36117 1 0 0 0
|
| 290 |
+
36118 1 0 0 0
|
| 291 |
+
37119 1 0 0 0
|
| 292 |
+
38120 1 0 0 0
|
| 293 |
+
39121 1 0 0 0
|
| 294 |
+
42122 1 0 0 0
|
| 295 |
+
42123 1 0 0 0
|
| 296 |
+
42124 1 0 0 0
|
| 297 |
+
43125 1 0 0 0
|
| 298 |
+
44126 1 0 0 0
|
| 299 |
+
47127 1 0 0 0
|
| 300 |
+
47128 1 0 0 0
|
| 301 |
+
48129 1 0 0 0
|
| 302 |
+
48130 1 0 0 0
|
| 303 |
+
49131 1 0 0 0
|
| 304 |
+
49132 1 0 0 0
|
| 305 |
+
50133 1 0 0 0
|
| 306 |
+
52134 1 0 0 0
|
| 307 |
+
52135 1 0 0 0
|
| 308 |
+
53136 1 0 0 0
|
| 309 |
+
54137 1 0 0 0
|
| 310 |
+
55138 1 0 0 0
|
| 311 |
+
55139 1 0 0 0
|
| 312 |
+
58140 1 0 0 0
|
| 313 |
+
59141 1 0 0 0
|
| 314 |
+
62142 1 0 0 0
|
| 315 |
+
62143 1 0 0 0
|
| 316 |
+
65144 1 0 0 0
|
| 317 |
+
66145 1 0 0 0
|
| 318 |
+
68146 1 0 0 0
|
| 319 |
+
69147 1 0 0 0
|
| 320 |
+
72148 1 0 0 0
|
| 321 |
+
72149 1 0 0 0
|
| 322 |
+
73150 1 0 0 0
|
| 323 |
+
73151 1 0 0 0
|
| 324 |
+
74152 1 0 0 0
|
| 325 |
+
74153 1 0 0 0
|
| 326 |
+
75154 1 0 0 0
|
| 327 |
+
77155 1 0 0 0
|
| 328 |
+
77156 1 0 0 0
|
| 329 |
+
78157 1 0 0 0
|
| 330 |
+
80158 1 0 0 0
|
| 331 |
+
83159 1 0 0 0
|
| 332 |
+
83160 1 0 0 0
|
| 333 |
+
84161 1 0 0 0
|
| 334 |
+
84162 1 0 0 0
|
| 335 |
+
85163 1 0 0 0
|
| 336 |
+
85164 1 0 0 0
|
| 337 |
+
86165 1 0 0 0
|
| 338 |
+
M END
|
| 339 |
+
$$$$
|
1r17/1r17_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1r17/1r17_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1u2y/1u2y_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1u2y/1u2y_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zhk/1zhk_ligand.mol2
ADDED
|
@@ -0,0 +1,425 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1zhk_ligand
|
| 7 |
+
203 206 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 12.3860 14.7250 18.8280 N.4 1 LEU 0.2379
|
| 14 |
+
2 CA 13.5110 14.3190 17.9350 C.3 1 LEU 0.0654
|
| 15 |
+
3 C 14.8490 14.6090 18.6040 C.2 1 LEU 0.2292
|
| 16 |
+
4 O 15.0920 15.7220 19.0450 O.2 1 LEU -0.3905
|
| 17 |
+
5 CB 13.4490 15.0960 16.6240 C.3 1 LEU 0.0102
|
| 18 |
+
6 CG 14.4960 14.6980 15.5880 C.3 1 LEU -0.0394
|
| 19 |
+
7 CD1 14.0620 13.4000 14.9170 C.3 1 LEU -0.0623
|
| 20 |
+
8 CD2 14.6460 15.8170 14.5580 C.3 1 LEU -0.0623
|
| 21 |
+
9 N 15.7390 13.6090 18.6730 N.am 1 PRO -0.2471
|
| 22 |
+
10 CA 17.0480 13.8130 19.3010 C.3 1 PRO 0.1339
|
| 23 |
+
11 C 17.9420 14.6640 18.4030 C.2 1 PRO 0.2041
|
| 24 |
+
12 O 17.6040 14.9200 17.2410 O.2 1 PRO -0.3944
|
| 25 |
+
13 CB 17.5690 12.3880 19.4750 C.3 1 PRO -0.0104
|
| 26 |
+
14 CG 17.0240 11.7020 18.2500 C.3 1 PRO -0.0281
|
| 27 |
+
15 CD 15.6020 12.2370 18.1460 C.3 1 PRO 0.0371
|
| 28 |
+
16 N 19.0740 15.1010 18.9360 N.am 1 GLU -0.2636
|
| 29 |
+
17 CA 19.9860 15.9350 18.1680 C.3 1 GLU 0.1327
|
| 30 |
+
18 C 20.5050 15.1930 16.9510 C.2 1 GLU 0.2065
|
| 31 |
+
19 O 21.0570 14.1020 17.0700 O.2 1 GLU -0.3942
|
| 32 |
+
20 CB 21.1740 16.3960 19.0180 C.3 1 GLU -0.0008
|
| 33 |
+
21 CG 22.2060 17.1250 18.1690 C.3 1 GLU 0.0044
|
| 34 |
+
22 CD 23.2970 17.7970 18.9680 C.2 1 GLU 0.0350
|
| 35 |
+
23 OE1 23.5830 17.3480 20.0960 O.co2 1 GLU -0.5690
|
| 36 |
+
24 OE2 23.8860 18.7770 18.4460 O.co2 1 GLU -0.5690
|
| 37 |
+
25 N 20.3330 15.7840 15.7600 N.am 1 PRO -0.2498
|
| 38 |
+
26 CA 20.7810 15.1910 14.4950 C.3 1 PRO 0.1338
|
| 39 |
+
27 C 22.2980 15.0640 14.4350 C.2 1 PRO 0.2041
|
| 40 |
+
28 O 23.0230 15.8240 15.0760 O.2 1 PRO -0.3944
|
| 41 |
+
29 CB 20.2680 16.1790 13.4460 C.3 1 PRO -0.0104
|
| 42 |
+
30 CG 19.0670 16.7900 14.1080 C.3 1 PRO -0.0281
|
| 43 |
+
31 CD 19.5770 17.0230 15.5100 C.3 1 PRO 0.0369
|
| 44 |
+
32 N 22.7680 14.1080 13.6460 N.am 1 LEU -0.2637
|
| 45 |
+
33 CA 24.1980 13.8890 13.4810 C.3 1 LEU 0.1314
|
| 46 |
+
34 C 24.7590 14.9920 12.6020 C.2 1 LEU 0.2064
|
| 47 |
+
35 O 24.0450 15.5610 11.7720 O.2 1 LEU -0.3942
|
| 48 |
+
36 CB 24.4600 12.5430 12.8040 C.3 1 LEU -0.0101
|
| 49 |
+
37 CG 23.9470 11.2930 13.5190 C.3 1 LEU -0.0425
|
| 50 |
+
38 CD1 24.1670 10.0730 12.6200 C.3 1 LEU -0.0625
|
| 51 |
+
39 CD2 24.6680 11.1290 14.8480 C.3 1 LEU -0.0625
|
| 52 |
+
40 N 26.0430 15.3270 12.7910 N.am 1 PRO -0.2498
|
| 53 |
+
41 CA 26.6610 16.3730 11.9760 C.3 1 PRO 0.1338
|
| 54 |
+
42 C 26.9130 15.8060 10.5780 C.2 1 PRO 0.2041
|
| 55 |
+
43 O 26.7600 14.6040 10.3570 O.2 1 PRO -0.3944
|
| 56 |
+
44 CB 27.9510 16.6800 12.7340 C.3 1 PRO -0.0104
|
| 57 |
+
45 CG 28.3060 15.3630 13.3360 C.3 1 PRO -0.0281
|
| 58 |
+
46 CD 26.9660 14.8600 13.8400 C.3 1 PRO 0.0369
|
| 59 |
+
47 N 27.2780 16.6660 9.6350 N.am 1 GLN -0.2636
|
| 60 |
+
48 CA 27.5450 16.2100 8.2780 C.3 1 GLN 0.1330
|
| 61 |
+
49 C 28.7400 15.2650 8.2720 C.2 1 GLN 0.2038
|
| 62 |
+
50 O 28.7550 14.2620 7.5530 O.2 1 GLN -0.3944
|
| 63 |
+
51 CB 27.8150 17.4080 7.3640 C.3 1 GLN 0.0045
|
| 64 |
+
52 CG 26.5560 18.0700 6.8400 C.3 1 GLN 0.0412
|
| 65 |
+
53 CD 25.8420 17.2240 5.7990 C.2 1 GLN 0.1737
|
| 66 |
+
54 OE1 25.4780 16.0710 6.0500 O.2 1 GLN -0.3973
|
| 67 |
+
55 NE2 25.6380 17.7980 4.6200 N.am 1 GLN -0.3009
|
| 68 |
+
56 N 29.7340 15.5800 9.0910 N.am 1 GLY -0.2664
|
| 69 |
+
57 CA 30.9160 14.7420 9.1580 C.3 1 GLY 0.1201
|
| 70 |
+
58 C 30.8370 13.6710 10.2300 C.2 1 GLY 0.2007
|
| 71 |
+
59 O 29.7820 13.0710 10.4590 O.2 1 GLY -0.3947
|
| 72 |
+
60 N 31.9660 13.4340 10.8890 N.am 1 GLN -0.2638
|
| 73 |
+
61 CA 32.0580 12.4330 11.9440 C.3 1 GLN 0.1330
|
| 74 |
+
62 C 31.5530 13.0100 13.2660 C.2 1 GLN 0.2040
|
| 75 |
+
63 O 31.8800 14.1410 13.6230 O.2 1 GLN -0.3944
|
| 76 |
+
64 CB 33.5170 11.9810 12.0740 C.3 1 GLN 0.0045
|
| 77 |
+
65 CG 33.7980 10.9330 13.1360 C.3 1 GLN 0.0412
|
| 78 |
+
66 CD 35.2040 10.3680 13.0170 C.2 1 GLN 0.1737
|
| 79 |
+
67 OE1 35.5240 9.6540 12.0610 O.2 1 GLN -0.3973
|
| 80 |
+
68 NE2 36.0550 10.6940 13.9810 N.am 1 GLN -0.3009
|
| 81 |
+
69 N 30.7270 12.2390 13.9710 N.am 1 LEU -0.2637
|
| 82 |
+
70 CA 30.2000 12.6700 15.2630 C.3 1 LEU 0.1312
|
| 83 |
+
71 C 31.3970 12.7780 16.2010 C.2 1 LEU 0.2040
|
| 84 |
+
72 O 32.1760 11.8290 16.3350 O.2 1 LEU -0.3944
|
| 85 |
+
73 CB 29.2040 11.6420 15.8030 C.3 1 LEU -0.0101
|
| 86 |
+
74 CG 28.5310 11.9450 17.1440 C.3 1 LEU -0.0425
|
| 87 |
+
75 CD1 27.6970 13.2190 17.0360 C.3 1 LEU -0.0625
|
| 88 |
+
76 CD2 27.6440 10.7680 17.5350 C.3 1 LEU -0.0625
|
| 89 |
+
77 N 31.5460 13.9290 16.8510 N.am 1 THR -0.2613
|
| 90 |
+
78 CA 32.6820 14.1410 17.7430 C.3 1 THR 0.1565
|
| 91 |
+
79 C 32.5770 13.4010 19.0620 C.2 1 THR 0.2065
|
| 92 |
+
80 O 31.6260 13.5810 19.8180 O.2 1 THR -0.3943
|
| 93 |
+
81 CB 32.8750 15.6340 18.0630 C.3 1 THR 0.0924
|
| 94 |
+
82 OG1 32.7470 16.3970 16.8610 O.3 1 THR -0.3874
|
| 95 |
+
83 CG2 34.2580 15.8710 18.6560 C.3 1 THR -0.0346
|
| 96 |
+
84 N 33.5700 12.5680 19.3410 N.am 1 ALA -0.2639
|
| 97 |
+
85 CA 33.5920 11.8290 20.5930 C.3 1 ALA 0.1282
|
| 98 |
+
86 C 34.0620 12.7700 21.7050 C.2 1 ALA 0.2032
|
| 99 |
+
87 O 34.4390 13.9160 21.4390 O.2 1 ALA -0.3944
|
| 100 |
+
88 CB 34.5350 10.6450 20.4670 C.3 1 ALA -0.0244
|
| 101 |
+
89 N 34.0070 12.3070 22.9500 N.am 1 TYR -0.2679
|
| 102 |
+
90 CA 34.4720 13.1070 24.0770 C.3 1 TYR 0.1025
|
| 103 |
+
91 C 36.0020 13.0320 24.0760 C.2 1 TYR 0.0619
|
| 104 |
+
92 O 36.5300 12.1550 23.3600 O.co2 1 TYR -0.5665
|
| 105 |
+
93 CB 33.9470 12.5360 25.4020 C.3 1 TYR 0.0108
|
| 106 |
+
94 CG 32.4700 12.7540 25.6780 C.ar 1 TYR -0.0499
|
| 107 |
+
95 CD1 31.4960 12.3360 24.7720 C.ar 1 TYR -0.0686
|
| 108 |
+
96 CD2 32.0500 13.3540 26.8650 C.ar 1 TYR -0.0686
|
| 109 |
+
97 CE1 30.1260 12.5090 25.0460 C.ar 1 TYR -0.0398
|
| 110 |
+
98 CE2 30.6850 13.5340 27.1470 C.ar 1 TYR -0.0398
|
| 111 |
+
99 CZ 29.7360 13.1070 26.2320 C.ar 1 TYR 0.0805
|
| 112 |
+
100 OH 28.3990 13.2680 26.5090 O.3 1 TYR -0.3376
|
| 113 |
+
101 OXT 36.6510 13.8220 24.7880 O.co2 1 TYR -0.5665
|
| 114 |
+
102 H1 11.5082 14.5277 18.3734 H 1 LEU 0.2015
|
| 115 |
+
103 H2 12.4499 15.7122 19.0213 H 1 LEU 0.2015
|
| 116 |
+
104 H3 12.4401 14.2092 19.6923 H 1 LEU 0.2015
|
| 117 |
+
105 H4 13.4328 13.2419 17.7260 H 1 LEU 0.1098
|
| 118 |
+
106 H5 13.5844 16.1633 16.8532 H 1 LEU 0.0348
|
| 119 |
+
107 H6 12.4543 14.9394 16.1813 H 1 LEU 0.0348
|
| 120 |
+
108 H7 15.4627 14.5393 16.0883 H 1 LEU 0.0299
|
| 121 |
+
109 H8 14.8120 13.1058 14.1680 H 1 LEU 0.0232
|
| 122 |
+
110 H9 13.0902 13.5493 14.4237 H 1 LEU 0.0232
|
| 123 |
+
111 H10 13.9706 12.6081 15.6750 H 1 LEU 0.0232
|
| 124 |
+
112 H11 14.9592 16.7419 15.0644 H 1 LEU 0.0232
|
| 125 |
+
113 H12 13.6824 15.9832 14.0541 H 1 LEU 0.0232
|
| 126 |
+
114 H13 15.4044 15.5315 13.8141 H 1 LEU 0.0232
|
| 127 |
+
115 H14 16.9445 14.3078 20.2779 H 1 PRO 0.0802
|
| 128 |
+
116 H15 17.1792 11.9299 20.3960 H 1 PRO 0.0313
|
| 129 |
+
117 H16 18.6686 12.3638 19.4903 H 1 PRO 0.0313
|
| 130 |
+
118 H17 17.0246 10.6095 18.3781 H 1 PRO 0.0287
|
| 131 |
+
119 H18 17.6100 11.9669 17.3576 H 1 PRO 0.0287
|
| 132 |
+
120 H19 15.2553 12.2446 17.1021 H 1 PRO 0.0524
|
| 133 |
+
121 H20 14.9078 11.6430 18.7586 H 1 PRO 0.0524
|
| 134 |
+
122 H21 19.3041 14.8546 19.8774 H 1 GLU 0.1883
|
| 135 |
+
123 H22 19.4339 16.8237 17.8284 H 1 GLU 0.0801
|
| 136 |
+
124 H23 21.6463 15.5174 19.4816 H 1 GLU 0.0330
|
| 137 |
+
125 H24 20.8114 17.0748 19.8039 H 1 GLU 0.0330
|
| 138 |
+
126 H25 21.6866 17.8940 17.5784 H 1 GLU 0.0433
|
| 139 |
+
127 H26 22.6734 16.3956 17.4912 H 1 GLU 0.0433
|
| 140 |
+
128 H27 20.3304 14.1980 14.3503 H 1 PRO 0.0802
|
| 141 |
+
129 H28 19.9852 15.6586 12.5191 H 1 PRO 0.0313
|
| 142 |
+
130 H29 21.0258 16.9438 13.2206 H 1 PRO 0.0313
|
| 143 |
+
131 H30 18.2109 16.0993 14.1022 H 1 PRO 0.0287
|
| 144 |
+
132 H31 18.7792 17.7348 13.6237 H 1 PRO 0.0287
|
| 145 |
+
133 H32 20.2290 17.9076 15.5580 H 1 PRO 0.0524
|
| 146 |
+
134 H33 18.7486 17.1388 16.2243 H 1 PRO 0.0524
|
| 147 |
+
135 H34 22.1247 13.5230 13.1521 H 1 LEU 0.1883
|
| 148 |
+
136 H35 24.6891 13.9076 14.4651 H 1 LEU 0.0800
|
| 149 |
+
137 H36 25.5487 12.4359 12.6894 H 1 LEU 0.0315
|
| 150 |
+
138 H37 23.9880 12.5740 11.8109 H 1 LEU 0.0315
|
| 151 |
+
139 H38 22.8697 11.4039 13.7118 H 1 LEU 0.0298
|
| 152 |
+
140 H39 23.7993 9.1705 13.1302 H 1 LEU 0.0232
|
| 153 |
+
141 H40 25.2407 9.9626 12.4080 H 1 LEU 0.0232
|
| 154 |
+
142 H41 23.6190 10.2095 11.6761 H 1 LEU 0.0232
|
| 155 |
+
143 H42 24.4931 12.0177 15.4721 H 1 LEU 0.0232
|
| 156 |
+
144 H43 25.7471 11.0140 14.6680 H 1 LEU 0.0232
|
| 157 |
+
145 H44 24.2853 10.2367 15.3651 H 1 LEU 0.0232
|
| 158 |
+
146 H45 26.0247 17.2676 11.9069 H 1 PRO 0.0802
|
| 159 |
+
147 H46 27.7814 17.4381 13.5128 H 1 PRO 0.0313
|
| 160 |
+
148 H47 28.7390 17.0273 12.0496 H 1 PRO 0.0313
|
| 161 |
+
149 H48 29.0216 15.4838 14.1626 H 1 PRO 0.0287
|
| 162 |
+
150 H49 28.7280 14.6822 12.5821 H 1 PRO 0.0287
|
| 163 |
+
151 H50 26.9564 13.7630 13.9200 H 1 PRO 0.0524
|
| 164 |
+
152 H51 26.7161 15.3011 14.8162 H 1 PRO 0.0524
|
| 165 |
+
153 H52 27.3705 17.6363 9.8586 H 1 GLN 0.1883
|
| 166 |
+
154 H53 26.6627 15.6699 7.9041 H 1 GLN 0.0801
|
| 167 |
+
155 H54 28.4091 17.0627 6.5051 H 1 GLN 0.0337
|
| 168 |
+
156 H55 28.3899 18.1549 7.9310 H 1 GLN 0.0337
|
| 169 |
+
157 H56 26.8278 19.0338 6.3848 H 1 GLN 0.0504
|
| 170 |
+
158 H57 25.8714 18.2429 7.6835 H 1 GLN 0.0504
|
| 171 |
+
159 H58 25.1732 17.2938 3.8921 H 1 GLN 0.1814
|
| 172 |
+
160 H59 25.9490 18.7347 4.4594 H 1 GLN 0.1814
|
| 173 |
+
161 H60 29.6686 16.3971 9.6638 H 1 GLY 0.1881
|
| 174 |
+
162 H61 31.7855 15.3821 9.3684 H 1 GLY 0.0763
|
| 175 |
+
163 H62 31.0501 14.2501 8.1833 H 1 GLY 0.0763
|
| 176 |
+
164 H63 32.7820 13.9615 10.6525 H 1 GLN 0.1883
|
| 177 |
+
165 H64 31.4361 11.5666 11.6746 H 1 GLN 0.0801
|
| 178 |
+
166 H65 34.1244 12.8678 12.3077 H 1 GLN 0.0337
|
| 179 |
+
167 H66 33.8290 11.5682 11.1033 H 1 GLN 0.0337
|
| 180 |
+
168 H67 33.0744 10.1119 13.0256 H 1 GLN 0.0504
|
| 181 |
+
169 H68 33.6824 11.3927 14.1286 H 1 GLN 0.0504
|
| 182 |
+
170 H69 36.9942 10.3516 13.9557 H 1 GLN 0.1814
|
| 183 |
+
171 H70 35.7573 11.2822 14.7329 H 1 GLN 0.1814
|
| 184 |
+
172 H71 30.4620 11.3458 13.6078 H 1 LEU 0.1883
|
| 185 |
+
173 H72 29.7029 13.6463 15.1643 H 1 LEU 0.0800
|
| 186 |
+
174 H73 29.7416 10.6886 15.9125 H 1 LEU 0.0315
|
| 187 |
+
175 H74 28.4074 11.5297 15.0528 H 1 LEU 0.0315
|
| 188 |
+
176 H75 29.3042 12.0868 17.9135 H 1 LEU 0.0298
|
| 189 |
+
177 H76 27.2184 13.4271 18.0043 H 1 LEU 0.0232
|
| 190 |
+
178 H77 26.9232 13.0865 16.2655 H 1 LEU 0.0232
|
| 191 |
+
179 H78 28.3484 14.0615 16.7605 H 1 LEU 0.0232
|
| 192 |
+
180 H79 28.2557 9.8568 17.6096 H 1 LEU 0.0232
|
| 193 |
+
181 H80 26.8657 10.6256 16.7708 H 1 LEU 0.0232
|
| 194 |
+
182 H81 27.1707 10.9724 18.5067 H 1 LEU 0.0232
|
| 195 |
+
183 H82 30.8721 14.6574 16.7272 H 1 THR 0.1884
|
| 196 |
+
184 H83 33.5789 13.7774 17.2202 H 1 THR 0.0826
|
| 197 |
+
185 H84 32.1089 15.9532 18.7849 H 1 THR 0.0639
|
| 198 |
+
186 H85 33.4073 16.1174 16.2380 H 1 THR 0.2101
|
| 199 |
+
187 H86 34.3826 16.9408 18.8798 H 1 THR 0.0257
|
| 200 |
+
188 H87 35.0256 15.5557 17.9339 H 1 THR 0.0257
|
| 201 |
+
189 H88 34.3646 15.2878 19.5825 H 1 THR 0.0257
|
| 202 |
+
190 H89 34.3127 12.4465 18.6825 H 1 ALA 0.1883
|
| 203 |
+
191 H90 32.5805 11.4642 20.8248 H 1 ALA 0.0797
|
| 204 |
+
192 H91 34.5510 10.0866 21.4146 H 1 ALA 0.0277
|
| 205 |
+
193 H92 35.5483 11.0061 20.2371 H 1 ALA 0.0277
|
| 206 |
+
194 H93 34.1887 9.9848 19.6582 H 1 ALA 0.0277
|
| 207 |
+
195 H94 33.6395 11.3921 23.1169 H 1 TYR 0.1877
|
| 208 |
+
196 H95 34.1380 14.1489 23.9641 H 1 TYR 0.0747
|
| 209 |
+
197 H96 34.5154 13.0036 26.2195 H 1 TYR 0.0446
|
| 210 |
+
198 H97 34.1331 11.4519 25.3993 H 1 TYR 0.0446
|
| 211 |
+
199 H98 31.7987 11.8701 23.8412 H 1 TYR 0.0530
|
| 212 |
+
200 H99 32.7901 13.6877 27.5833 H 1 TYR 0.0530
|
| 213 |
+
201 H100 29.3810 12.1759 24.3325 H 1 TYR 0.0525
|
| 214 |
+
202 H101 30.3766 14.0037 28.0740 H 1 TYR 0.0525
|
| 215 |
+
203 H102 28.2099 14.1917 26.6255 H 1 TYR 0.2458
|
| 216 |
+
@<TRIPOS>BOND
|
| 217 |
+
1 1 2 1
|
| 218 |
+
2 2 3 1
|
| 219 |
+
3 2 5 1
|
| 220 |
+
4 3 4 2
|
| 221 |
+
5 3 9 am
|
| 222 |
+
6 5 6 1
|
| 223 |
+
7 6 7 1
|
| 224 |
+
8 6 8 1
|
| 225 |
+
9 9 10 1
|
| 226 |
+
10 9 15 1
|
| 227 |
+
11 10 11 1
|
| 228 |
+
12 10 13 1
|
| 229 |
+
13 11 12 2
|
| 230 |
+
14 11 16 am
|
| 231 |
+
15 13 14 1
|
| 232 |
+
16 14 15 1
|
| 233 |
+
17 16 17 1
|
| 234 |
+
18 17 18 1
|
| 235 |
+
19 17 20 1
|
| 236 |
+
20 18 19 2
|
| 237 |
+
21 18 25 am
|
| 238 |
+
22 20 21 1
|
| 239 |
+
23 21 22 1
|
| 240 |
+
24 22 23 ar
|
| 241 |
+
25 22 24 ar
|
| 242 |
+
26 25 26 1
|
| 243 |
+
27 25 31 1
|
| 244 |
+
28 26 27 1
|
| 245 |
+
29 26 29 1
|
| 246 |
+
30 27 28 2
|
| 247 |
+
31 27 32 am
|
| 248 |
+
32 29 30 1
|
| 249 |
+
33 30 31 1
|
| 250 |
+
34 32 33 1
|
| 251 |
+
35 33 34 1
|
| 252 |
+
36 33 36 1
|
| 253 |
+
37 34 35 2
|
| 254 |
+
38 34 40 am
|
| 255 |
+
39 36 37 1
|
| 256 |
+
40 37 38 1
|
| 257 |
+
41 37 39 1
|
| 258 |
+
42 40 41 1
|
| 259 |
+
43 40 46 1
|
| 260 |
+
44 41 42 1
|
| 261 |
+
45 41 44 1
|
| 262 |
+
46 42 43 2
|
| 263 |
+
47 42 47 am
|
| 264 |
+
48 44 45 1
|
| 265 |
+
49 45 46 1
|
| 266 |
+
50 47 48 1
|
| 267 |
+
51 48 49 1
|
| 268 |
+
52 48 51 1
|
| 269 |
+
53 49 50 2
|
| 270 |
+
54 49 56 am
|
| 271 |
+
55 51 52 1
|
| 272 |
+
56 52 53 1
|
| 273 |
+
57 53 54 2
|
| 274 |
+
58 53 55 am
|
| 275 |
+
59 56 57 1
|
| 276 |
+
60 57 58 1
|
| 277 |
+
61 58 59 2
|
| 278 |
+
62 58 60 am
|
| 279 |
+
63 60 61 1
|
| 280 |
+
64 61 62 1
|
| 281 |
+
65 61 64 1
|
| 282 |
+
66 62 63 2
|
| 283 |
+
67 62 69 am
|
| 284 |
+
68 64 65 1
|
| 285 |
+
69 65 66 1
|
| 286 |
+
70 66 67 2
|
| 287 |
+
71 66 68 am
|
| 288 |
+
72 69 70 1
|
| 289 |
+
73 70 71 1
|
| 290 |
+
74 70 73 1
|
| 291 |
+
75 71 72 2
|
| 292 |
+
76 71 77 am
|
| 293 |
+
77 73 74 1
|
| 294 |
+
78 74 75 1
|
| 295 |
+
79 74 76 1
|
| 296 |
+
80 77 78 1
|
| 297 |
+
81 78 79 1
|
| 298 |
+
82 78 81 1
|
| 299 |
+
83 79 80 2
|
| 300 |
+
84 79 84 am
|
| 301 |
+
85 81 82 1
|
| 302 |
+
86 81 83 1
|
| 303 |
+
87 84 85 1
|
| 304 |
+
88 85 86 1
|
| 305 |
+
89 85 88 1
|
| 306 |
+
90 86 87 2
|
| 307 |
+
91 86 89 am
|
| 308 |
+
92 89 90 1
|
| 309 |
+
93 90 91 1
|
| 310 |
+
94 90 93 1
|
| 311 |
+
95 91 92 ar
|
| 312 |
+
96 91 101 ar
|
| 313 |
+
97 93 94 1
|
| 314 |
+
98 94 95 ar
|
| 315 |
+
99 94 96 ar
|
| 316 |
+
100 95 97 ar
|
| 317 |
+
101 96 98 ar
|
| 318 |
+
102 97 99 ar
|
| 319 |
+
103 98 99 ar
|
| 320 |
+
104 99 100 1
|
| 321 |
+
105 1 102 1
|
| 322 |
+
106 1 103 1
|
| 323 |
+
107 1 104 1
|
| 324 |
+
108 2 105 1
|
| 325 |
+
109 5 106 1
|
| 326 |
+
110 5 107 1
|
| 327 |
+
111 6 108 1
|
| 328 |
+
112 7 109 1
|
| 329 |
+
113 7 110 1
|
| 330 |
+
114 7 111 1
|
| 331 |
+
115 8 112 1
|
| 332 |
+
116 8 113 1
|
| 333 |
+
117 8 114 1
|
| 334 |
+
118 10 115 1
|
| 335 |
+
119 13 116 1
|
| 336 |
+
120 13 117 1
|
| 337 |
+
121 14 118 1
|
| 338 |
+
122 14 119 1
|
| 339 |
+
123 15 120 1
|
| 340 |
+
124 15 121 1
|
| 341 |
+
125 16 122 1
|
| 342 |
+
126 17 123 1
|
| 343 |
+
127 20 124 1
|
| 344 |
+
128 20 125 1
|
| 345 |
+
129 21 126 1
|
| 346 |
+
130 21 127 1
|
| 347 |
+
131 26 128 1
|
| 348 |
+
132 29 129 1
|
| 349 |
+
133 29 130 1
|
| 350 |
+
134 30 131 1
|
| 351 |
+
135 30 132 1
|
| 352 |
+
136 31 133 1
|
| 353 |
+
137 31 134 1
|
| 354 |
+
138 32 135 1
|
| 355 |
+
139 33 136 1
|
| 356 |
+
140 36 137 1
|
| 357 |
+
141 36 138 1
|
| 358 |
+
142 37 139 1
|
| 359 |
+
143 38 140 1
|
| 360 |
+
144 38 141 1
|
| 361 |
+
145 38 142 1
|
| 362 |
+
146 39 143 1
|
| 363 |
+
147 39 144 1
|
| 364 |
+
148 39 145 1
|
| 365 |
+
149 41 146 1
|
| 366 |
+
150 44 147 1
|
| 367 |
+
151 44 148 1
|
| 368 |
+
152 45 149 1
|
| 369 |
+
153 45 150 1
|
| 370 |
+
154 46 151 1
|
| 371 |
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155 46 152 1
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1zhk/1zhk_ligand.sdf
ADDED
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| 1 |
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1zhk_ligand
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| 153 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 168 |
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| 169 |
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| 170 |
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| 172 |
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| 173 |
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| 174 |
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| 188 |
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| 194 |
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| 195 |
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32.5963 11.4543 20.8303 H 0 0 0 0 0
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| 197 |
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32.7942 13.6895 27.5873 H 0 0 0 0 0
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29.3768 12.1741 24.3286 H 0 0 0 0 0
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| 208 |
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30.3749 14.0063 28.0791 H 0 0 0 0 0
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| 209 |
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| 210 |
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| 367 |
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| 368 |
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| 369 |
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51157 1 0 0 0
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| 370 |
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| 371 |
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| 374 |
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| 376 |
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| 377 |
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| 378 |
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| 379 |
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| 380 |
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| 381 |
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| 382 |
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| 383 |
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|
| 384 |
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|
| 385 |
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|
| 386 |
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|
| 387 |
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|
| 388 |
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73176 1 0 0 0
|
| 389 |
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|
| 390 |
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|
| 391 |
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75179 1 0 0 0
|
| 392 |
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|
| 393 |
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76181 1 0 0 0
|
| 394 |
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76182 1 0 0 0
|
| 395 |
+
76183 1 0 0 0
|
| 396 |
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77184 1 0 0 0
|
| 397 |
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78185 1 0 0 0
|
| 398 |
+
81186 1 0 0 0
|
| 399 |
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|
| 400 |
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|
| 401 |
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|
| 402 |
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|
| 403 |
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|
| 404 |
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85192 1 0 0 0
|
| 405 |
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88193 1 0 0 0
|
| 406 |
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88194 1 0 0 0
|
| 407 |
+
88195 1 0 0 0
|
| 408 |
+
89196 1 0 0 0
|
| 409 |
+
90197 1 0 0 0
|
| 410 |
+
92198 1 0 0 0
|
| 411 |
+
93199 1 0 0 0
|
| 412 |
+
93200 1 0 0 0
|
| 413 |
+
95201 1 0 0 0
|
| 414 |
+
96202 1 0 0 0
|
| 415 |
+
97203 1 0 0 0
|
| 416 |
+
98204 1 0 0 0
|
| 417 |
+
100205 1 0 0 0
|
| 418 |
+
M END
|
| 419 |
+
$$$$
|
1zhk/1zhk_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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1zhk/1zhk_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
1zm6/1zm6_ligand.mol2
ADDED
|
@@ -0,0 +1,182 @@
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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 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1zm6_ligand
|
| 7 |
+
83 83 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 29.9450 27.4240 -11.1580 N.4 1 LEU 0.2379
|
| 14 |
+
2 CA 29.4400 28.7610 -11.5000 C.3 1 LEU 0.0652
|
| 15 |
+
3 C 30.2690 29.8710 -10.8500 C.2 1 LEU 0.2267
|
| 16 |
+
4 O 30.6940 30.8050 -11.5210 O.2 1 LEU -0.3907
|
| 17 |
+
5 CB 27.9570 28.9040 -11.0790 C.3 1 LEU 0.0102
|
| 18 |
+
6 CG 27.1180 30.0170 -11.7300 C.3 1 LEU -0.0394
|
| 19 |
+
7 CD1 25.8290 29.4510 -12.3000 C.3 1 LEU -0.0623
|
| 20 |
+
8 CD2 26.8390 31.1240 -10.7160 C.3 1 LEU -0.0623
|
| 21 |
+
9 N 30.5170 29.7940 -9.5110 N.am 1 ALA -0.2613
|
| 22 |
+
10 CA 31.2770 30.9010 -8.8520 C.3 1 ALA 0.1283
|
| 23 |
+
11 C 32.0290 30.6960 -7.4810 C.2 1 ALA 0.2036
|
| 24 |
+
12 O 32.0140 29.6380 -6.8540 O.2 1 ALA -0.3944
|
| 25 |
+
13 CB 30.3170 32.0740 -8.7060 C.3 1 ALA -0.0244
|
| 26 |
+
14 N 32.6800 31.8690 -7.1010 N.am 1 ILE -0.2635
|
| 27 |
+
15 CA 33.6350 32.3190 -6.0350 C.3 1 ILE 0.1335
|
| 28 |
+
16 C 33.5480 32.0900 -4.5360 C.2 1 ILE 0.2043
|
| 29 |
+
17 O 32.6060 32.5150 -3.8470 O.2 1 ILE -0.3944
|
| 30 |
+
18 CB 33.7640 33.8690 -6.1060 C.3 1 ILE -0.0037
|
| 31 |
+
19 CG1 33.8050 34.3330 -7.5480 C.3 1 ILE -0.0491
|
| 32 |
+
20 CG2 35.0140 34.3360 -5.3710 C.3 1 ILE -0.0582
|
| 33 |
+
21 CD1 32.4620 34.3030 -8.2280 C.3 1 ILE -0.0648
|
| 34 |
+
22 N 34.5980 31.3880 -4.0730 N.am 1 TYR -0.2621
|
| 35 |
+
23 CA 34.8200 31.2340 -2.6400 C.3 1 TYR 0.1390
|
| 36 |
+
24 C 35.4930 32.5160 -2.2970 C.2 1 TYR 0.2053
|
| 37 |
+
25 O 34.9430 33.5850 -2.5240 O.2 1 TYR -0.3942
|
| 38 |
+
26 CB 35.7150 30.0470 -2.2750 C.3 1 TYR 0.0163
|
| 39 |
+
27 CG 35.5710 29.0170 -3.3240 C.ar 1 TYR -0.0493
|
| 40 |
+
28 CD1 35.9850 29.3430 -4.5950 C.ar 1 TYR -0.0685
|
| 41 |
+
29 CD2 35.0010 27.7790 -3.0540 C.ar 1 TYR -0.0685
|
| 42 |
+
30 CE1 35.8260 28.4590 -5.6230 C.ar 1 TYR -0.0398
|
| 43 |
+
31 CE2 34.8220 26.9020 -4.0980 C.ar 1 TYR -0.0398
|
| 44 |
+
32 CZ 35.2320 27.2430 -5.3770 C.ar 1 TYR 0.0805
|
| 45 |
+
33 OH 35.0340 26.3530 -6.4030 O.3 1 TYR -0.3376
|
| 46 |
+
34 N 36.6560 32.4210 -1.7700 N.am 1 SER -0.2671
|
| 47 |
+
35 CA 37.3280 33.6160 -1.4510 C.3 1 SER 0.1173
|
| 48 |
+
36 C 38.4330 33.9240 -2.4540 C.2 1 SER 0.0623
|
| 49 |
+
37 O 38.1760 34.3810 -3.5720 O.co2 1 SER -0.5665
|
| 50 |
+
38 CB 37.8640 33.5050 -0.0330 C.3 1 SER 0.0789
|
| 51 |
+
39 OG 38.6670 34.6270 0.3020 O.3 1 SER -0.3910
|
| 52 |
+
40 OXT 39.5930 33.6670 -2.1250 O.co2 1 SER -0.5665
|
| 53 |
+
41 H1 29.3730 26.7244 -11.6047 H 1 LEU 0.2015
|
| 54 |
+
42 H2 29.9112 27.2976 -10.1585 H 1 LEU 0.2015
|
| 55 |
+
43 H3 30.8971 27.3329 -11.4762 H 1 LEU 0.2015
|
| 56 |
+
44 H4 29.5049 28.8795 -12.5917 H 1 LEU 0.1098
|
| 57 |
+
45 H5 27.9421 29.0780 -9.9930 H 1 LEU 0.0348
|
| 58 |
+
46 H6 27.4610 27.9484 -11.3041 H 1 LEU 0.0348
|
| 59 |
+
47 H7 27.6981 30.4484 -12.5591 H 1 LEU 0.0299
|
| 60 |
+
48 H8 25.2446 30.2614 -12.7601 H 1 LEU 0.0232
|
| 61 |
+
49 H9 25.2425 28.9891 -11.4921 H 1 LEU 0.0232
|
| 62 |
+
50 H10 26.0663 28.6926 -13.0606 H 1 LEU 0.0232
|
| 63 |
+
51 H11 27.7913 31.5107 -10.3240 H 1 LEU 0.0232
|
| 64 |
+
52 H12 26.2387 30.7197 -9.8876 H 1 LEU 0.0232
|
| 65 |
+
53 H13 26.2861 31.9391 -11.2058 H 1 LEU 0.0232
|
| 66 |
+
54 H14 30.1961 29.0106 -8.9788 H 1 ALA 0.1884
|
| 67 |
+
55 H15 32.0602 31.1862 -9.5698 H 1 ALA 0.0797
|
| 68 |
+
56 H16 30.8365 32.9150 -8.2235 H 1 ALA 0.0277
|
| 69 |
+
57 H17 29.4585 31.7706 -8.0888 H 1 ALA 0.0277
|
| 70 |
+
58 H18 29.9626 32.3838 -9.7002 H 1 ALA 0.0277
|
| 71 |
+
59 H19 32.4433 32.6243 -7.7121 H 1 ILE 0.1883
|
| 72 |
+
60 H20 34.5912 31.8657 -6.3351 H 1 ILE 0.0803
|
| 73 |
+
61 H21 32.8842 34.3149 -5.6191 H 1 ILE 0.0345
|
| 74 |
+
62 H22 34.4916 33.6784 -8.1048 H 1 ILE 0.0267
|
| 75 |
+
63 H23 34.1835 35.3656 -7.5707 H 1 ILE 0.0267
|
| 76 |
+
64 H24 34.9742 33.9942 -4.3262 H 1 ILE 0.0235
|
| 77 |
+
65 H25 35.0650 35.4345 -5.3957 H 1 ILE 0.0235
|
| 78 |
+
66 H26 35.9054 33.9164 -5.8603 H 1 ILE 0.0235
|
| 79 |
+
67 H27 32.5688 34.6511 -9.2660 H 1 ILE 0.0230
|
| 80 |
+
68 H28 31.7640 34.9616 -7.6904 H 1 ILE 0.0230
|
| 81 |
+
69 H29 32.0721 33.2744 -8.2245 H 1 ILE 0.0230
|
| 82 |
+
70 H30 35.2341 30.9666 -4.7194 H 1 TYR 0.1885
|
| 83 |
+
71 H31 33.8614 31.1325 -2.1101 H 1 TYR 0.0821
|
| 84 |
+
72 H32 35.4067 29.6337 -1.3033 H 1 TYR 0.0453
|
| 85 |
+
73 H33 36.7633 30.3754 -2.2178 H 1 TYR 0.0453
|
| 86 |
+
74 H34 36.4407 30.3087 -4.7814 H 1 TYR 0.0530
|
| 87 |
+
75 H35 34.7050 27.5113 -2.0462 H 1 TYR 0.0530
|
| 88 |
+
76 H36 36.1639 28.7123 -6.6214 H 1 TYR 0.0525
|
| 89 |
+
77 H37 34.3577 25.9389 -3.9195 H 1 TYR 0.0525
|
| 90 |
+
78 H38 35.3644 26.7255 -7.2121 H 1 TYR 0.2458
|
| 91 |
+
79 H39 37.0722 31.5294 -1.5914 H 1 SER 0.1876
|
| 92 |
+
80 H40 36.6033 34.4429 -1.4846 H 1 SER 0.0749
|
| 93 |
+
81 H41 38.4712 32.5916 0.0505 H 1 SER 0.0599
|
| 94 |
+
82 H42 37.0175 33.4479 0.6671 H 1 SER 0.0599
|
| 95 |
+
83 H43 39.4024 34.6789 -0.2972 H 1 SER 0.2096
|
| 96 |
+
@<TRIPOS>BOND
|
| 97 |
+
1 1 2 1
|
| 98 |
+
2 2 3 1
|
| 99 |
+
3 2 5 1
|
| 100 |
+
4 3 4 2
|
| 101 |
+
5 3 9 am
|
| 102 |
+
6 5 6 1
|
| 103 |
+
7 6 7 1
|
| 104 |
+
8 6 8 1
|
| 105 |
+
9 9 10 1
|
| 106 |
+
10 10 11 1
|
| 107 |
+
11 10 13 1
|
| 108 |
+
12 11 12 2
|
| 109 |
+
13 11 14 am
|
| 110 |
+
14 14 15 1
|
| 111 |
+
15 15 16 1
|
| 112 |
+
16 15 18 1
|
| 113 |
+
17 16 17 2
|
| 114 |
+
18 16 22 am
|
| 115 |
+
19 18 19 1
|
| 116 |
+
20 18 20 1
|
| 117 |
+
21 19 21 1
|
| 118 |
+
22 22 23 1
|
| 119 |
+
23 23 24 1
|
| 120 |
+
24 23 26 1
|
| 121 |
+
25 24 25 2
|
| 122 |
+
26 24 34 am
|
| 123 |
+
27 26 27 1
|
| 124 |
+
28 27 28 ar
|
| 125 |
+
29 27 29 ar
|
| 126 |
+
30 28 30 ar
|
| 127 |
+
31 29 31 ar
|
| 128 |
+
32 30 32 ar
|
| 129 |
+
33 31 32 ar
|
| 130 |
+
34 32 33 1
|
| 131 |
+
35 34 35 1
|
| 132 |
+
36 35 36 1
|
| 133 |
+
37 35 38 1
|
| 134 |
+
38 36 37 ar
|
| 135 |
+
39 36 40 ar
|
| 136 |
+
40 38 39 1
|
| 137 |
+
41 1 41 1
|
| 138 |
+
42 1 42 1
|
| 139 |
+
43 1 43 1
|
| 140 |
+
44 2 44 1
|
| 141 |
+
45 5 45 1
|
| 142 |
+
46 5 46 1
|
| 143 |
+
47 6 47 1
|
| 144 |
+
48 7 48 1
|
| 145 |
+
49 7 49 1
|
| 146 |
+
50 7 50 1
|
| 147 |
+
51 8 51 1
|
| 148 |
+
52 8 52 1
|
| 149 |
+
53 8 53 1
|
| 150 |
+
54 9 54 1
|
| 151 |
+
55 10 55 1
|
| 152 |
+
56 13 56 1
|
| 153 |
+
57 13 57 1
|
| 154 |
+
58 13 58 1
|
| 155 |
+
59 14 59 1
|
| 156 |
+
60 15 60 1
|
| 157 |
+
61 18 61 1
|
| 158 |
+
62 19 62 1
|
| 159 |
+
63 19 63 1
|
| 160 |
+
64 20 64 1
|
| 161 |
+
65 20 65 1
|
| 162 |
+
66 20 66 1
|
| 163 |
+
67 21 67 1
|
| 164 |
+
68 21 68 1
|
| 165 |
+
69 21 69 1
|
| 166 |
+
70 22 70 1
|
| 167 |
+
71 23 71 1
|
| 168 |
+
72 26 72 1
|
| 169 |
+
73 26 73 1
|
| 170 |
+
74 28 74 1
|
| 171 |
+
75 29 75 1
|
| 172 |
+
76 30 76 1
|
| 173 |
+
77 31 77 1
|
| 174 |
+
78 33 78 1
|
| 175 |
+
79 34 79 1
|
| 176 |
+
80 35 80 1
|
| 177 |
+
81 38 81 1
|
| 178 |
+
82 38 82 1
|
| 179 |
+
83 39 83 1
|
| 180 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 181 |
+
1 LEU 1
|
| 182 |
+
|
1zm6/1zm6_ligand.sdf
ADDED
|
@@ -0,0 +1,174 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1zm6_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
84 84 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
29.9450 27.4240 -11.1580 N 0 3 0 0 0
|
| 6 |
+
29.4400 28.7610 -11.5000 C 0 0 0 0 0
|
| 7 |
+
30.2690 29.8710 -10.8500 C 0 0 0 0 0
|
| 8 |
+
30.6940 30.8050 -11.5210 O 0 0 0 0 0
|
| 9 |
+
27.9570 28.9040 -11.0790 C 0 0 0 0 0
|
| 10 |
+
27.1180 30.0170 -11.7300 C 0 0 0 0 0
|
| 11 |
+
25.8290 29.4510 -12.3000 C 0 0 0 0 0
|
| 12 |
+
26.8390 31.1240 -10.7160 C 0 0 0 0 0
|
| 13 |
+
30.5170 29.7940 -9.5110 N 0 0 0 0 0
|
| 14 |
+
31.2770 30.9010 -8.8520 C 0 0 0 0 0
|
| 15 |
+
32.0290 30.6960 -7.4810 C 0 0 0 0 0
|
| 16 |
+
32.0140 29.6380 -6.8540 O 0 0 0 0 0
|
| 17 |
+
30.3170 32.0740 -8.7060 C 0 0 0 0 0
|
| 18 |
+
32.6800 31.8690 -7.1010 N 0 0 0 0 0
|
| 19 |
+
33.6350 32.3190 -6.0350 C 0 0 0 0 0
|
| 20 |
+
33.5480 32.0900 -4.5360 C 0 0 0 0 0
|
| 21 |
+
32.6060 32.5150 -3.8470 O 0 0 0 0 0
|
| 22 |
+
33.7640 33.8690 -6.1060 C 0 0 0 0 0
|
| 23 |
+
33.8050 34.3330 -7.5480 C 0 0 0 0 0
|
| 24 |
+
35.0140 34.3360 -5.3710 C 0 0 0 0 0
|
| 25 |
+
32.4620 34.3030 -8.2280 C 0 0 0 0 0
|
| 26 |
+
34.5980 31.3880 -4.0730 N 0 0 0 0 0
|
| 27 |
+
34.8200 31.2340 -2.6400 C 0 0 0 0 0
|
| 28 |
+
35.4930 32.5160 -2.2970 C 0 0 0 0 0
|
| 29 |
+
34.9430 33.5850 -2.5240 O 0 0 0 0 0
|
| 30 |
+
35.7150 30.0470 -2.2750 C 0 0 0 0 0
|
| 31 |
+
35.5710 29.0170 -3.3240 C 0 0 0 0 0
|
| 32 |
+
35.9850 29.3430 -4.5950 C 0 0 0 0 0
|
| 33 |
+
35.0010 27.7790 -3.0540 C 0 0 0 0 0
|
| 34 |
+
35.8260 28.4590 -5.6230 C 0 0 0 0 0
|
| 35 |
+
34.8220 26.9020 -4.0980 C 0 0 0 0 0
|
| 36 |
+
35.2320 27.2430 -5.3770 C 0 0 0 0 0
|
| 37 |
+
35.0340 26.3530 -6.4030 O 0 0 0 0 0
|
| 38 |
+
36.6560 32.4210 -1.7700 N 0 0 0 0 0
|
| 39 |
+
37.3280 33.6160 -1.4510 C 0 0 0 0 0
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| 40 |
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38.4330 33.9240 -2.4540 C 0 0 0 0 0
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| 41 |
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38.1760 34.3810 -3.5720 O 0 0 0 0 0
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| 42 |
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37.8640 33.5050 -0.0330 C 0 0 0 0 0
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| 43 |
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38.6670 34.6270 0.3020 O 0 0 0 0 0
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| 44 |
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39.5930 33.6670 -2.1250 O 0 0 0 0 0
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| 45 |
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30.9217 27.3479 -11.4421 H 0 0 0 0 0
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| 46 |
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29.8705 27.2811 -10.1508 H 0 0 0 0 0
|
| 47 |
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29.3921 26.7183 -11.6446 H 0 0 0 0 0
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| 48 |
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29.5244 28.8682 -12.5814 H 0 0 0 0 0
|
| 49 |
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27.9829 29.1485 -10.0171 H 0 0 0 0 0
|
| 50 |
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27.4815 27.9715 -11.3832 H 0 0 0 0 0
|
| 51 |
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27.6824 30.4481 -12.5569 H 0 0 0 0 0
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| 52 |
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25.2267 29.0369 -11.4914 H 0 0 0 0 0
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| 53 |
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25.2737 30.2457 -12.7982 H 0 0 0 0 0
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| 54 |
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26.0648 28.6656 -13.0181 H 0 0 0 0 0
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| 55 |
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26.2912 31.9310 -11.2025 H 0 0 0 0 0
|
| 56 |
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26.2441 30.7222 -9.8958 H 0 0 0 0 0
|
| 57 |
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27.7833 31.5063 -10.3283 H 0 0 0 0 0
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| 58 |
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30.1897 28.9949 -8.9681 H 0 0 0 0 0
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| 59 |
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32.1252 31.0289 -9.5245 H 0 0 0 0 0
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| 60 |
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29.9666 32.3799 -9.6918 H 0 0 0 0 0
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| 61 |
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29.4668 31.7721 -8.0943 H 0 0 0 0 0
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| 62 |
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30.8328 32.9067 -8.2278 H 0 0 0 0 0
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| 63 |
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32.4386 32.6394 -7.7243 H 0 0 0 0 0
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| 64 |
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34.4180 31.6208 -6.3308 H 0 0 0 0 0
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| 65 |
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32.8905 34.3062 -5.6223 H 0 0 0 0 0
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| 66 |
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34.4623 33.6543 -8.0916 H 0 0 0 0 0
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| 67 |
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34.1495 35.3671 -7.5494 H 0 0 0 0 0
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| 68 |
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34.9537 34.0331 -4.3257 H 0 0 0 0 0
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| 69 |
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35.8938 33.8859 -5.8309 H 0 0 0 0 0
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| 70 |
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35.0857 35.4219 -5.4324 H 0 0 0 0 0
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| 71 |
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32.0768 33.2834 -8.2238 H 0 0 0 0 0
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| 72 |
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31.7713 34.9559 -7.6943 H 0 0 0 0 0
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| 73 |
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32.5691 34.6481 -9.2564 H 0 0 0 0 0
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| 74 |
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35.2468 30.9582 -4.7323 H 0 0 0 0 0
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| 75 |
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33.8935 31.0332 -2.1020 H 0 0 0 0 0
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| 76 |
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35.4194 29.6396 -1.3082 H 0 0 0 0 0
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| 77 |
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36.7541 30.3692 -2.2079 H 0 0 0 0 0
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| 78 |
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36.4432 30.3141 -4.7824 H 0 0 0 0 0
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| 79 |
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34.7033 27.5098 -2.0406 H 0 0 0 0 0
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| 80 |
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36.1657 28.7137 -6.6269 H 0 0 0 0 0
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| 81 |
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34.3552 25.9335 -3.9185 H 0 0 0 0 0
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| 82 |
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34.6117 25.5614 -6.0614 H 0 0 0 0 0
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| 83 |
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37.0805 31.5116 -1.5878 H 0 0 0 0 0
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| 84 |
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36.6308 34.4520 -1.5068 H 0 0 0 0 0
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| 85 |
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37.2291 34.5180 -3.6505 H 0 0 0 0 0
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| 86 |
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38.4759 32.6057 0.0381 H 0 0 0 0 0
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| 87 |
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37.0200 33.4633 0.6556 H 0 0 0 0 0
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| 88 |
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38.9911 34.5303 1.2005 H 0 0 0 0 0
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| 89 |
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| 90 |
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| 91 |
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18 19 1 0 0 0
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18 20 1 0 0 0
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19 21 1 0 0 0
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22 23 1 0 0 0
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| 116 |
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| 117 |
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27 29 4 0 0 0
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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31 32 4 0 0 0
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| 122 |
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32 33 1 0 0 0
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| 123 |
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34 35 1 0 0 0
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| 124 |
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35 36 1 0 0 0
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| 125 |
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35 38 1 0 0 0
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| 126 |
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36 37 1 0 0 0
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| 127 |
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36 40 2 0 0 0
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| 128 |
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38 39 1 0 0 0
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| 129 |
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1 41 1 0 0 0
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| 130 |
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1 42 1 0 0 0
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| 131 |
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1 43 1 0 0 0
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| 132 |
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2 44 1 0 0 0
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| 133 |
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5 45 1 0 0 0
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| 134 |
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5 46 1 0 0 0
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| 135 |
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6 47 1 0 0 0
|
| 136 |
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7 48 1 0 0 0
|
| 137 |
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7 49 1 0 0 0
|
| 138 |
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7 50 1 0 0 0
|
| 139 |
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8 51 1 0 0 0
|
| 140 |
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8 52 1 0 0 0
|
| 141 |
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8 53 1 0 0 0
|
| 142 |
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9 54 1 0 0 0
|
| 143 |
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10 55 1 0 0 0
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| 144 |
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13 56 1 0 0 0
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| 145 |
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13 57 1 0 0 0
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| 146 |
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13 58 1 0 0 0
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| 147 |
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14 59 1 0 0 0
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| 148 |
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15 60 1 0 0 0
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| 149 |
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18 61 1 0 0 0
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| 150 |
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19 62 1 0 0 0
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| 151 |
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19 63 1 0 0 0
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| 152 |
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20 64 1 0 0 0
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| 153 |
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20 65 1 0 0 0
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| 154 |
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20 66 1 0 0 0
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| 155 |
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21 67 1 0 0 0
|
| 156 |
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21 68 1 0 0 0
|
| 157 |
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21 69 1 0 0 0
|
| 158 |
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22 70 1 0 0 0
|
| 159 |
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23 71 1 0 0 0
|
| 160 |
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26 72 1 0 0 0
|
| 161 |
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26 73 1 0 0 0
|
| 162 |
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28 74 1 0 0 0
|
| 163 |
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29 75 1 0 0 0
|
| 164 |
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30 76 1 0 0 0
|
| 165 |
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31 77 1 0 0 0
|
| 166 |
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33 78 1 0 0 0
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| 167 |
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34 79 1 0 0 0
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| 168 |
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35 80 1 0 0 0
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| 169 |
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37 81 1 0 0 0
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| 170 |
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38 82 1 0 0 0
|
| 171 |
+
38 83 1 0 0 0
|
| 172 |
+
39 84 1 0 0 0
|
| 173 |
+
M END
|
| 174 |
+
$$$$
|
1zm6/1zm6_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,930 @@
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|
| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ASN A 1 40.713 30.798 -11.665 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASN A 1 40.124 29.472 -11.518 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASN A 1 39.977 29.084 -10.049 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ASN A 1 40.959 28.427 -12.262 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ASN A 1 40.965 28.765 -9.385 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG ASN A 1 40.358 27.038 -12.185 1.00 0.00 C
|
| 8 |
+
ATOM 7 ND2 ASN A 1 41.038 26.065 -12.780 1.00 0.00 N
|
| 9 |
+
ATOM 8 OD1 ASN A 1 39.293 26.840 -11.596 1.00 0.00 O
|
| 10 |
+
ATOM 9 N LEU A 2 38.960 29.372 -9.401 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA LEU A 2 38.539 29.034 -8.046 1.00 0.00 C
|
| 12 |
+
ATOM 11 C LEU A 2 38.406 27.524 -7.877 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB LEU A 2 37.210 29.716 -7.711 1.00 0.00 C
|
| 14 |
+
ATOM 13 O LEU A 2 38.300 27.027 -6.754 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG LEU A 2 37.265 31.222 -7.454 1.00 0.00 C
|
| 16 |
+
ATOM 15 CD1 LEU A 2 35.856 31.795 -7.356 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD2 LEU A 2 38.057 31.519 -6.185 1.00 0.00 C
|
| 18 |
+
ATOM 17 N TYR A 3 38.636 26.879 -9.045 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA TYR A 3 38.499 25.427 -9.006 1.00 0.00 C
|
| 20 |
+
ATOM 19 C TYR A 3 39.680 24.787 -8.288 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB TYR A 3 38.379 24.859 -10.423 1.00 0.00 C
|
| 22 |
+
ATOM 21 O TYR A 3 39.503 23.863 -7.490 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG TYR A 3 38.111 23.375 -10.463 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 TYR A 3 36.844 22.867 -10.182 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD2 TYR A 3 39.124 22.475 -10.778 1.00 0.00 C
|
| 26 |
+
ATOM 25 CE1 TYR A 3 36.593 21.500 -10.215 1.00 0.00 C
|
| 27 |
+
ATOM 26 CE2 TYR A 3 38.885 21.106 -10.814 1.00 0.00 C
|
| 28 |
+
ATOM 27 OH TYR A 3 37.375 19.273 -10.565 1.00 0.00 O
|
| 29 |
+
ATOM 28 CZ TYR A 3 37.618 20.628 -10.532 1.00 0.00 C
|
| 30 |
+
ATOM 29 N GLN A 4 40.846 25.213 -8.485 1.00 0.00 N
|
| 31 |
+
ATOM 30 CA GLN A 4 42.015 24.634 -7.832 1.00 0.00 C
|
| 32 |
+
ATOM 31 C GLN A 4 42.012 24.929 -6.335 1.00 0.00 C
|
| 33 |
+
ATOM 32 CB GLN A 4 43.303 25.159 -8.469 1.00 0.00 C
|
| 34 |
+
ATOM 33 O GLN A 4 42.321 24.054 -5.523 1.00 0.00 O
|
| 35 |
+
ATOM 34 CG GLN A 4 43.528 24.673 -9.894 1.00 0.00 C
|
| 36 |
+
ATOM 35 CD GLN A 4 44.716 25.340 -10.561 1.00 0.00 C
|
| 37 |
+
ATOM 36 NE2 GLN A 4 45.818 24.607 -10.678 1.00 0.00 N
|
| 38 |
+
ATOM 37 OE1 GLN A 4 44.643 26.503 -10.969 1.00 0.00 O
|
| 39 |
+
ATOM 38 N PHE A 5 41.618 26.117 -5.990 1.00 0.00 N
|
| 40 |
+
ATOM 39 CA PHE A 5 41.476 26.452 -4.578 1.00 0.00 C
|
| 41 |
+
ATOM 40 C PHE A 5 40.441 25.554 -3.910 1.00 0.00 C
|
| 42 |
+
ATOM 41 CB PHE A 5 41.081 27.923 -4.412 1.00 0.00 C
|
| 43 |
+
ATOM 42 O PHE A 5 40.691 25.004 -2.836 1.00 0.00 O
|
| 44 |
+
ATOM 43 CG PHE A 5 41.012 28.373 -2.977 1.00 0.00 C
|
| 45 |
+
ATOM 44 CD1 PHE A 5 41.829 27.797 -2.013 1.00 0.00 C
|
| 46 |
+
ATOM 45 CD2 PHE A 5 40.129 29.375 -2.594 1.00 0.00 C
|
| 47 |
+
ATOM 46 CE1 PHE A 5 41.768 28.212 -0.685 1.00 0.00 C
|
| 48 |
+
ATOM 47 CE2 PHE A 5 40.062 29.795 -1.269 1.00 0.00 C
|
| 49 |
+
ATOM 48 CZ PHE A 5 40.880 29.212 -0.316 1.00 0.00 C
|
| 50 |
+
ATOM 49 N LYS A 6 39.366 25.312 -4.612 1.00 0.00 N
|
| 51 |
+
ATOM 50 CA LYS A 6 38.324 24.432 -4.093 1.00 0.00 C
|
| 52 |
+
ATOM 51 C LYS A 6 38.866 23.027 -3.842 1.00 0.00 C
|
| 53 |
+
ATOM 52 CB LYS A 6 37.141 24.371 -5.060 1.00 0.00 C
|
| 54 |
+
ATOM 53 O LYS A 6 38.575 22.419 -2.810 1.00 0.00 O
|
| 55 |
+
ATOM 54 CG LYS A 6 36.357 25.671 -5.161 1.00 0.00 C
|
| 56 |
+
ATOM 55 CD LYS A 6 35.248 25.577 -6.203 1.00 0.00 C
|
| 57 |
+
ATOM 56 CE LYS A 6 34.545 26.913 -6.395 1.00 0.00 C
|
| 58 |
+
ATOM 57 NZ LYS A 6 33.448 26.821 -7.404 1.00 0.00 N
|
| 59 |
+
ATOM 58 N ASN A 7 39.656 22.573 -4.799 1.00 0.00 N
|
| 60 |
+
ATOM 59 CA ASN A 7 40.230 21.239 -4.671 1.00 0.00 C
|
| 61 |
+
ATOM 60 C ASN A 7 41.232 21.168 -3.522 1.00 0.00 C
|
| 62 |
+
ATOM 61 CB ASN A 7 40.893 20.810 -5.981 1.00 0.00 C
|
| 63 |
+
ATOM 62 O ASN A 7 41.314 20.155 -2.825 1.00 0.00 O
|
| 64 |
+
ATOM 63 CG ASN A 7 39.887 20.461 -7.058 1.00 0.00 C
|
| 65 |
+
ATOM 64 ND2 ASN A 7 40.310 20.541 -8.315 1.00 0.00 N
|
| 66 |
+
ATOM 65 OD1 ASN A 7 38.736 20.124 -6.765 1.00 0.00 O
|
| 67 |
+
ATOM 66 N MET A 8 41.971 22.237 -3.296 1.00 0.00 N
|
| 68 |
+
ATOM 67 CA MET A 8 42.922 22.252 -2.189 1.00 0.00 C
|
| 69 |
+
ATOM 68 C MET A 8 42.198 22.218 -0.847 1.00 0.00 C
|
| 70 |
+
ATOM 69 CB MET A 8 43.821 23.487 -2.267 1.00 0.00 C
|
| 71 |
+
ATOM 70 O MET A 8 42.611 21.506 0.069 1.00 0.00 O
|
| 72 |
+
ATOM 71 CG MET A 8 44.846 23.430 -3.389 1.00 0.00 C
|
| 73 |
+
ATOM 72 SD MET A 8 46.057 24.805 -3.306 1.00 0.00 S
|
| 74 |
+
ATOM 73 CE MET A 8 47.219 24.288 -4.600 1.00 0.00 C
|
| 75 |
+
ATOM 74 N ILE A 9 41.085 22.980 -0.752 1.00 0.00 N
|
| 76 |
+
ATOM 75 CA ILE A 9 40.285 22.956 0.468 1.00 0.00 C
|
| 77 |
+
ATOM 76 C ILE A 9 39.777 21.538 0.724 1.00 0.00 C
|
| 78 |
+
ATOM 77 CB ILE A 9 39.099 23.944 0.387 1.00 0.00 C
|
| 79 |
+
ATOM 78 O ILE A 9 39.858 21.036 1.847 1.00 0.00 O
|
| 80 |
+
ATOM 79 CG1 ILE A 9 39.607 25.390 0.395 1.00 0.00 C
|
| 81 |
+
ATOM 80 CG2 ILE A 9 38.115 23.702 1.534 1.00 0.00 C
|
| 82 |
+
ATOM 81 CD1 ILE A 9 38.551 26.419 0.014 1.00 0.00 C
|
| 83 |
+
ATOM 82 N GLN A 10 39.325 20.920 -0.384 1.00 0.00 N
|
| 84 |
+
ATOM 83 CA GLN A 10 38.757 19.583 -0.250 1.00 0.00 C
|
| 85 |
+
ATOM 84 C GLN A 10 39.819 18.573 0.172 1.00 0.00 C
|
| 86 |
+
ATOM 85 CB GLN A 10 38.105 19.143 -1.563 1.00 0.00 C
|
| 87 |
+
ATOM 86 O GLN A 10 39.528 17.632 0.913 1.00 0.00 O
|
| 88 |
+
ATOM 87 CG GLN A 10 37.281 17.868 -1.443 1.00 0.00 C
|
| 89 |
+
ATOM 88 CD GLN A 10 36.085 18.027 -0.523 1.00 0.00 C
|
| 90 |
+
ATOM 89 NE2 GLN A 10 36.028 17.208 0.522 1.00 0.00 N
|
| 91 |
+
ATOM 90 OE1 GLN A 10 35.220 18.880 -0.748 1.00 0.00 O
|
| 92 |
+
ATOM 91 N CYS A 11 40.981 18.776 -0.238 1.00 0.00 N
|
| 93 |
+
ATOM 92 CA CYS A 11 42.085 17.895 0.124 1.00 0.00 C
|
| 94 |
+
ATOM 93 C CYS A 11 42.414 18.014 1.607 1.00 0.00 C
|
| 95 |
+
ATOM 94 CB CYS A 11 43.324 18.219 -0.710 1.00 0.00 C
|
| 96 |
+
ATOM 95 O CYS A 11 42.734 17.018 2.258 1.00 0.00 O
|
| 97 |
+
ATOM 96 SG CYS A 11 44.764 17.210 -0.294 1.00 0.00 S
|
| 98 |
+
ATOM 97 N THR A 12 42.307 19.212 2.221 1.00 0.00 N
|
| 99 |
+
ATOM 98 CA THR A 12 42.758 19.476 3.583 1.00 0.00 C
|
| 100 |
+
ATOM 99 C THR A 12 41.598 19.360 4.569 1.00 0.00 C
|
| 101 |
+
ATOM 100 CB THR A 12 43.395 20.873 3.699 1.00 0.00 C
|
| 102 |
+
ATOM 101 O THR A 12 41.810 19.096 5.755 1.00 0.00 O
|
| 103 |
+
ATOM 102 CG2 THR A 12 44.705 20.947 2.922 1.00 0.00 C
|
| 104 |
+
ATOM 103 OG1 THR A 12 42.487 21.851 3.177 1.00 0.00 O
|
| 105 |
+
ATOM 104 N VAL A 13 40.377 19.622 4.069 1.00 0.00 N
|
| 106 |
+
ATOM 105 CA VAL A 13 39.176 19.515 4.893 1.00 0.00 C
|
| 107 |
+
ATOM 106 C VAL A 13 38.185 18.554 4.239 1.00 0.00 C
|
| 108 |
+
ATOM 107 CB VAL A 13 38.515 20.894 5.114 1.00 0.00 C
|
| 109 |
+
ATOM 108 O VAL A 13 37.137 18.975 3.744 1.00 0.00 O
|
| 110 |
+
ATOM 109 CG1 VAL A 13 37.461 20.816 6.218 1.00 0.00 C
|
| 111 |
+
ATOM 110 CG2 VAL A 13 39.571 21.943 5.454 1.00 0.00 C
|
| 112 |
+
ATOM 111 N PRO A 14 38.461 17.285 4.259 1.00 0.00 N
|
| 113 |
+
ATOM 112 CA PRO A 14 37.614 16.328 3.543 1.00 0.00 C
|
| 114 |
+
ATOM 113 C PRO A 14 36.228 16.186 4.167 1.00 0.00 C
|
| 115 |
+
ATOM 114 CB PRO A 14 38.397 15.017 3.647 1.00 0.00 C
|
| 116 |
+
ATOM 115 O PRO A 14 35.304 15.685 3.521 1.00 0.00 O
|
| 117 |
+
ATOM 116 CG PRO A 14 39.283 15.195 4.838 1.00 0.00 C
|
| 118 |
+
ATOM 117 CD PRO A 14 39.633 16.650 4.960 1.00 0.00 C
|
| 119 |
+
ATOM 118 N SER A 15 35.975 16.609 5.315 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA SER A 15 34.732 16.383 6.045 1.00 0.00 C
|
| 121 |
+
ATOM 120 C SER A 15 33.706 17.470 5.741 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB SER A 15 34.997 16.328 7.551 1.00 0.00 C
|
| 123 |
+
ATOM 122 O SER A 15 32.551 17.376 6.161 1.00 0.00 O
|
| 124 |
+
ATOM 123 OG SER A 15 35.615 17.522 7.996 1.00 0.00 O
|
| 125 |
+
ATOM 124 N ARG A 16 34.122 18.443 4.996 1.00 0.00 N
|
| 126 |
+
ATOM 125 CA ARG A 16 33.204 19.538 4.701 1.00 0.00 C
|
| 127 |
+
ATOM 126 C ARG A 16 33.316 19.969 3.243 1.00 0.00 C
|
| 128 |
+
ATOM 127 CB ARG A 16 33.476 20.730 5.622 1.00 0.00 C
|
| 129 |
+
ATOM 128 O ARG A 16 34.395 19.903 2.651 1.00 0.00 O
|
| 130 |
+
ATOM 129 CG ARG A 16 33.138 20.470 7.082 1.00 0.00 C
|
| 131 |
+
ATOM 130 CD ARG A 16 33.217 21.743 7.913 1.00 0.00 C
|
| 132 |
+
ATOM 131 NE ARG A 16 32.054 22.600 7.699 1.00 0.00 N
|
| 133 |
+
ATOM 132 NH1 ARG A 16 30.726 21.540 9.263 1.00 0.00 N
|
| 134 |
+
ATOM 133 NH2 ARG A 16 29.905 23.318 8.072 1.00 0.00 N
|
| 135 |
+
ATOM 134 CZ ARG A 16 30.897 22.484 8.346 1.00 0.00 C
|
| 136 |
+
ATOM 135 N SER A 17 32.150 20.396 2.772 1.00 0.00 N
|
| 137 |
+
ATOM 136 CA SER A 17 32.138 20.889 1.399 1.00 0.00 C
|
| 138 |
+
ATOM 137 C SER A 17 32.855 22.231 1.286 1.00 0.00 C
|
| 139 |
+
ATOM 138 CB SER A 17 30.702 21.027 0.890 1.00 0.00 C
|
| 140 |
+
ATOM 139 O SER A 17 32.754 23.072 2.182 1.00 0.00 O
|
| 141 |
+
ATOM 140 OG SER A 17 30.674 21.676 -0.369 1.00 0.00 O
|
| 142 |
+
ATOM 141 N TRP A 18 33.633 22.435 0.274 1.00 0.00 N
|
| 143 |
+
ATOM 142 CA TRP A 18 34.236 23.735 -0.002 1.00 0.00 C
|
| 144 |
+
ATOM 143 C TRP A 18 33.185 24.839 0.026 1.00 0.00 C
|
| 145 |
+
ATOM 144 CB TRP A 18 34.945 23.721 -1.359 1.00 0.00 C
|
| 146 |
+
ATOM 145 O TRP A 18 33.483 25.980 0.388 1.00 0.00 O
|
| 147 |
+
ATOM 146 CG TRP A 18 34.023 23.544 -2.527 1.00 0.00 C
|
| 148 |
+
ATOM 147 CD1 TRP A 18 33.674 22.367 -3.130 1.00 0.00 C
|
| 149 |
+
ATOM 148 CD2 TRP A 18 33.333 24.577 -3.236 1.00 0.00 C
|
| 150 |
+
ATOM 149 CE2 TRP A 18 32.583 23.955 -4.257 1.00 0.00 C
|
| 151 |
+
ATOM 150 CE3 TRP A 18 33.275 25.972 -3.105 1.00 0.00 C
|
| 152 |
+
ATOM 151 NE1 TRP A 18 32.809 22.608 -4.171 1.00 0.00 N
|
| 153 |
+
ATOM 152 CH2 TRP A 18 31.746 26.043 -4.995 1.00 0.00 C
|
| 154 |
+
ATOM 153 CZ2 TRP A 18 31.783 24.680 -5.145 1.00 0.00 C
|
| 155 |
+
ATOM 154 CZ3 TRP A 18 32.480 26.691 -3.989 1.00 0.00 C
|
| 156 |
+
ATOM 155 N ALA A 19 31.955 24.503 -0.386 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA ALA A 19 30.872 25.478 -0.485 1.00 0.00 C
|
| 158 |
+
ATOM 157 C ALA A 19 30.559 26.090 0.877 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB ALA A 19 29.623 24.828 -1.073 1.00 0.00 C
|
| 160 |
+
ATOM 159 O ALA A 19 30.068 27.219 0.959 1.00 0.00 O
|
| 161 |
+
ATOM 160 N ASP A 20 30.781 25.389 1.909 1.00 0.00 N
|
| 162 |
+
ATOM 161 CA ASP A 20 30.516 25.884 3.256 1.00 0.00 C
|
| 163 |
+
ATOM 162 C ASP A 20 31.402 27.083 3.585 1.00 0.00 C
|
| 164 |
+
ATOM 163 CB ASP A 20 30.730 24.774 4.287 1.00 0.00 C
|
| 165 |
+
ATOM 164 O ASP A 20 31.071 27.884 4.462 1.00 0.00 O
|
| 166 |
+
ATOM 165 CG ASP A 20 29.684 23.677 4.203 1.00 0.00 C
|
| 167 |
+
ATOM 166 OD1 ASP A 20 28.627 23.888 3.570 1.00 0.00 O
|
| 168 |
+
ATOM 167 OD2 ASP A 20 29.917 22.590 4.777 1.00 0.00 O
|
| 169 |
+
ATOM 168 N PHE A 21 32.485 27.250 2.828 1.00 0.00 N
|
| 170 |
+
ATOM 169 CA PHE A 21 33.439 28.306 3.146 1.00 0.00 C
|
| 171 |
+
ATOM 170 C PHE A 21 33.152 29.560 2.328 1.00 0.00 C
|
| 172 |
+
ATOM 171 CB PHE A 21 34.873 27.830 2.895 1.00 0.00 C
|
| 173 |
+
ATOM 172 O PHE A 21 33.595 30.654 2.682 1.00 0.00 O
|
| 174 |
+
ATOM 173 CG PHE A 21 35.301 26.696 3.786 1.00 0.00 C
|
| 175 |
+
ATOM 174 CD1 PHE A 21 35.858 26.947 5.034 1.00 0.00 C
|
| 176 |
+
ATOM 175 CD2 PHE A 21 35.147 25.379 3.376 1.00 0.00 C
|
| 177 |
+
ATOM 176 CE1 PHE A 21 36.256 25.899 5.861 1.00 0.00 C
|
| 178 |
+
ATOM 177 CE2 PHE A 21 35.543 24.326 4.198 1.00 0.00 C
|
| 179 |
+
ATOM 178 CZ PHE A 21 36.098 24.589 5.439 1.00 0.00 C
|
| 180 |
+
ATOM 179 N ALA A 22 32.419 29.433 1.258 1.00 0.00 N
|
| 181 |
+
ATOM 180 CA ALA A 22 32.260 30.510 0.285 1.00 0.00 C
|
| 182 |
+
ATOM 181 C ALA A 22 31.375 31.624 0.837 1.00 0.00 C
|
| 183 |
+
ATOM 182 CB ALA A 22 31.678 29.970 -1.019 1.00 0.00 C
|
| 184 |
+
ATOM 183 O ALA A 22 31.423 32.759 0.358 1.00 0.00 O
|
| 185 |
+
ATOM 184 N ASP A 23 30.533 31.418 1.835 1.00 0.00 N
|
| 186 |
+
ATOM 185 CA ASP A 23 29.680 32.451 2.417 1.00 0.00 C
|
| 187 |
+
ATOM 186 C ASP A 23 29.875 32.536 3.929 1.00 0.00 C
|
| 188 |
+
ATOM 187 CB ASP A 23 28.210 32.182 2.090 1.00 0.00 C
|
| 189 |
+
ATOM 188 O ASP A 23 28.926 32.806 4.669 1.00 0.00 O
|
| 190 |
+
ATOM 189 CG ASP A 23 27.894 32.331 0.613 1.00 0.00 C
|
| 191 |
+
ATOM 190 OD1 ASP A 23 28.391 33.285 -0.025 1.00 0.00 O
|
| 192 |
+
ATOM 191 OD2 ASP A 23 27.140 31.488 0.080 1.00 0.00 O
|
| 193 |
+
ATOM 192 N TYR A 24 31.135 32.303 4.302 1.00 0.00 N
|
| 194 |
+
ATOM 193 CA TYR A 24 31.483 32.277 5.718 1.00 0.00 C
|
| 195 |
+
ATOM 194 C TYR A 24 32.079 33.609 6.158 1.00 0.00 C
|
| 196 |
+
ATOM 195 CB TYR A 24 32.470 31.142 6.009 1.00 0.00 C
|
| 197 |
+
ATOM 196 O TYR A 24 33.006 34.120 5.526 1.00 0.00 O
|
| 198 |
+
ATOM 197 CG TYR A 24 32.783 30.972 7.475 1.00 0.00 C
|
| 199 |
+
ATOM 198 CD1 TYR A 24 32.124 30.012 8.242 1.00 0.00 C
|
| 200 |
+
ATOM 199 CD2 TYR A 24 33.737 31.769 8.098 1.00 0.00 C
|
| 201 |
+
ATOM 200 CE1 TYR A 24 32.409 29.853 9.594 1.00 0.00 C
|
| 202 |
+
ATOM 201 CE2 TYR A 24 34.030 31.619 9.449 1.00 0.00 C
|
| 203 |
+
ATOM 202 OH TYR A 24 33.648 30.505 11.526 1.00 0.00 O
|
| 204 |
+
ATOM 203 CZ TYR A 24 33.363 30.659 10.187 1.00 0.00 C
|
| 205 |
+
ATOM 204 N GLY A 25 31.562 34.211 7.243 1.00 0.00 N
|
| 206 |
+
ATOM 205 CA GLY A 25 32.077 35.425 7.857 1.00 0.00 C
|
| 207 |
+
ATOM 206 C GLY A 25 32.032 36.626 6.931 1.00 0.00 C
|
| 208 |
+
ATOM 207 O GLY A 25 31.170 36.709 6.054 1.00 0.00 O
|
| 209 |
+
ATOM 208 N CYS A 26 32.929 37.509 7.215 1.00 0.00 N
|
| 210 |
+
ATOM 209 CA CYS A 26 32.970 38.792 6.522 1.00 0.00 C
|
| 211 |
+
ATOM 210 C CYS A 26 33.880 38.724 5.302 1.00 0.00 C
|
| 212 |
+
ATOM 211 CB CYS A 26 33.451 39.895 7.466 1.00 0.00 C
|
| 213 |
+
ATOM 212 O CYS A 26 33.722 39.503 4.360 1.00 0.00 O
|
| 214 |
+
ATOM 213 SG CYS A 26 32.350 40.183 8.869 1.00 0.00 S
|
| 215 |
+
ATOM 214 N TYR A 27 34.801 37.751 5.270 1.00 0.00 N
|
| 216 |
+
ATOM 215 CA TYR A 27 35.865 37.806 4.274 1.00 0.00 C
|
| 217 |
+
ATOM 216 C TYR A 27 35.805 36.600 3.345 1.00 0.00 C
|
| 218 |
+
ATOM 217 CB TYR A 27 37.235 37.872 4.955 1.00 0.00 C
|
| 219 |
+
ATOM 218 O TYR A 27 36.336 36.638 2.232 1.00 0.00 O
|
| 220 |
+
ATOM 219 CG TYR A 27 37.596 39.249 5.459 1.00 0.00 C
|
| 221 |
+
ATOM 220 CD1 TYR A 27 38.269 40.156 4.645 1.00 0.00 C
|
| 222 |
+
ATOM 221 CD2 TYR A 27 37.266 39.644 6.751 1.00 0.00 C
|
| 223 |
+
ATOM 222 CE1 TYR A 27 38.606 41.424 5.106 1.00 0.00 C
|
| 224 |
+
ATOM 223 CE2 TYR A 27 37.598 40.910 7.223 1.00 0.00 C
|
| 225 |
+
ATOM 224 OH TYR A 27 38.596 43.046 6.856 1.00 0.00 O
|
| 226 |
+
ATOM 225 CZ TYR A 27 38.266 41.791 6.394 1.00 0.00 C
|
| 227 |
+
ATOM 226 N CYS A 28 35.206 35.520 3.752 1.00 0.00 N
|
| 228 |
+
ATOM 227 CA CYS A 28 35.132 34.362 2.868 1.00 0.00 C
|
| 229 |
+
ATOM 228 C CYS A 28 34.076 34.565 1.789 1.00 0.00 C
|
| 230 |
+
ATOM 229 CB CYS A 28 34.822 33.097 3.667 1.00 0.00 C
|
| 231 |
+
ATOM 230 O CYS A 28 32.900 34.765 2.095 1.00 0.00 O
|
| 232 |
+
ATOM 231 SG CYS A 28 36.050 32.717 4.937 1.00 0.00 S
|
| 233 |
+
ATOM 232 N GLY A 29 34.506 34.609 0.432 1.00 0.00 N
|
| 234 |
+
ATOM 233 CA GLY A 29 33.603 34.883 -0.675 1.00 0.00 C
|
| 235 |
+
ATOM 234 C GLY A 29 33.833 36.241 -1.311 1.00 0.00 C
|
| 236 |
+
ATOM 235 O GLY A 29 34.976 36.682 -1.449 1.00 0.00 O
|
| 237 |
+
ATOM 236 N LYS A 30 33.019 36.873 -2.053 1.00 0.00 N
|
| 238 |
+
ATOM 237 CA LYS A 30 33.221 37.953 -3.014 1.00 0.00 C
|
| 239 |
+
ATOM 238 C LYS A 30 33.365 39.297 -2.307 1.00 0.00 C
|
| 240 |
+
ATOM 239 CB LYS A 30 32.065 38.006 -4.013 1.00 0.00 C
|
| 241 |
+
ATOM 240 O LYS A 30 33.819 40.274 -2.906 1.00 0.00 O
|
| 242 |
+
ATOM 241 CG LYS A 30 32.082 36.884 -5.040 1.00 0.00 C
|
| 243 |
+
ATOM 242 CD LYS A 30 30.962 37.043 -6.061 1.00 0.00 C
|
| 244 |
+
ATOM 243 CE LYS A 30 30.979 35.922 -7.091 1.00 0.00 C
|
| 245 |
+
ATOM 244 NZ LYS A 30 29.854 36.049 -8.066 1.00 0.00 N
|
| 246 |
+
ATOM 245 N GLY A 31 33.703 39.291 -1.089 1.00 0.00 N
|
| 247 |
+
ATOM 246 CA GLY A 31 33.680 40.542 -0.347 1.00 0.00 C
|
| 248 |
+
ATOM 247 C GLY A 31 34.359 40.445 1.006 1.00 0.00 C
|
| 249 |
+
ATOM 248 O GLY A 31 34.924 39.405 1.350 1.00 0.00 O
|
| 250 |
+
ATOM 249 N GLY A 32 34.982 41.673 1.582 1.00 0.00 N
|
| 251 |
+
ATOM 250 CA GLY A 32 35.181 41.756 3.020 1.00 0.00 C
|
| 252 |
+
ATOM 251 C GLY A 32 35.571 43.144 3.491 1.00 0.00 C
|
| 253 |
+
ATOM 252 O GLY A 32 36.293 43.860 2.794 1.00 0.00 O
|
| 254 |
+
ATOM 253 N SER A 33 34.970 43.585 4.362 1.00 0.00 N
|
| 255 |
+
ATOM 254 CA SER A 33 35.180 44.749 5.216 1.00 0.00 C
|
| 256 |
+
ATOM 255 C SER A 33 34.823 44.442 6.667 1.00 0.00 C
|
| 257 |
+
ATOM 256 CB SER A 33 34.353 45.936 4.719 1.00 0.00 C
|
| 258 |
+
ATOM 257 O SER A 33 34.247 43.394 6.961 1.00 0.00 O
|
| 259 |
+
ATOM 258 OG SER A 33 32.967 45.667 4.837 1.00 0.00 O
|
| 260 |
+
ATOM 259 N GLY A 34 35.446 45.135 7.532 1.00 0.00 N
|
| 261 |
+
ATOM 260 CA GLY A 34 35.183 44.963 8.952 1.00 0.00 C
|
| 262 |
+
ATOM 261 C GLY A 34 36.154 44.014 9.628 1.00 0.00 C
|
| 263 |
+
ATOM 262 O GLY A 34 37.246 43.764 9.114 1.00 0.00 O
|
| 264 |
+
ATOM 263 N THR A 35 35.789 43.629 10.865 1.00 0.00 N
|
| 265 |
+
ATOM 264 CA THR A 35 36.605 42.735 11.678 1.00 0.00 C
|
| 266 |
+
ATOM 265 C THR A 35 36.220 41.279 11.436 1.00 0.00 C
|
| 267 |
+
ATOM 266 CB THR A 35 36.469 43.063 13.176 1.00 0.00 C
|
| 268 |
+
ATOM 267 O THR A 35 35.036 40.937 11.438 1.00 0.00 O
|
| 269 |
+
ATOM 268 CG2 THR A 35 37.370 42.166 14.020 1.00 0.00 C
|
| 270 |
+
ATOM 269 OG1 THR A 35 36.834 44.430 13.396 1.00 0.00 O
|
| 271 |
+
ATOM 270 N PRO A 36 37.226 40.458 11.076 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA PRO A 36 36.883 39.039 10.955 1.00 0.00 C
|
| 273 |
+
ATOM 272 C PRO A 36 36.102 38.518 12.159 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB PRO A 36 38.248 38.354 10.851 1.00 0.00 C
|
| 275 |
+
ATOM 274 O PRO A 36 36.422 38.857 13.301 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG PRO A 36 39.165 39.409 10.322 1.00 0.00 C
|
| 277 |
+
ATOM 276 CD PRO A 36 38.730 40.738 10.871 1.00 0.00 C
|
| 278 |
+
ATOM 277 N VAL A 37 35.093 37.694 11.931 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA VAL A 37 34.182 37.253 12.983 1.00 0.00 C
|
| 280 |
+
ATOM 279 C VAL A 37 34.840 36.150 13.808 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB VAL A 37 32.841 36.754 12.399 1.00 0.00 C
|
| 282 |
+
ATOM 281 O VAL A 37 34.454 35.909 14.955 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG1 VAL A 37 32.077 37.903 11.744 1.00 0.00 C
|
| 284 |
+
ATOM 283 CG2 VAL A 37 33.083 35.628 11.396 1.00 0.00 C
|
| 285 |
+
ATOM 284 N ASP A 38 35.754 35.402 13.301 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA ASP A 38 36.499 34.362 14.006 1.00 0.00 C
|
| 287 |
+
ATOM 286 C ASP A 38 37.742 33.950 13.222 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB ASP A 38 35.608 33.143 14.259 1.00 0.00 C
|
| 289 |
+
ATOM 288 O ASP A 38 38.082 34.573 12.213 1.00 0.00 O
|
| 290 |
+
ATOM 289 CG ASP A 38 35.112 32.496 12.978 1.00 0.00 C
|
| 291 |
+
ATOM 290 OD1 ASP A 38 35.632 32.820 11.888 1.00 0.00 O
|
| 292 |
+
ATOM 291 OD2 ASP A 38 34.190 31.655 13.059 1.00 0.00 O
|
| 293 |
+
ATOM 292 N ASP A 39 38.475 32.905 13.663 1.00 0.00 N
|
| 294 |
+
ATOM 293 CA ASP A 39 39.751 32.493 13.087 1.00 0.00 C
|
| 295 |
+
ATOM 294 C ASP A 39 39.578 32.031 11.643 1.00 0.00 C
|
| 296 |
+
ATOM 295 CB ASP A 39 40.382 31.379 13.924 1.00 0.00 C
|
| 297 |
+
ATOM 296 O ASP A 39 40.428 32.300 10.792 1.00 0.00 O
|
| 298 |
+
ATOM 297 CG ASP A 39 40.975 31.880 15.230 1.00 0.00 C
|
| 299 |
+
ATOM 298 OD1 ASP A 39 41.137 33.108 15.393 1.00 0.00 O
|
| 300 |
+
ATOM 299 OD2 ASP A 39 41.284 31.040 16.101 1.00 0.00 O
|
| 301 |
+
ATOM 300 N LEU A 40 38.505 31.393 11.374 1.00 0.00 N
|
| 302 |
+
ATOM 301 CA LEU A 40 38.249 30.919 10.019 1.00 0.00 C
|
| 303 |
+
ATOM 302 C LEU A 40 38.044 32.090 9.064 1.00 0.00 C
|
| 304 |
+
ATOM 303 CB LEU A 40 37.020 30.005 9.994 1.00 0.00 C
|
| 305 |
+
ATOM 304 O LEU A 40 38.569 32.085 7.947 1.00 0.00 O
|
| 306 |
+
ATOM 305 CG LEU A 40 36.643 29.413 8.635 1.00 0.00 C
|
| 307 |
+
ATOM 306 CD1 LEU A 40 37.832 28.675 8.029 1.00 0.00 C
|
| 308 |
+
ATOM 307 CD2 LEU A 40 35.442 28.483 8.771 1.00 0.00 C
|
| 309 |
+
ATOM 308 N ASP A 41 37.285 33.100 9.505 1.00 0.00 N
|
| 310 |
+
ATOM 309 CA ASP A 41 37.095 34.312 8.714 1.00 0.00 C
|
| 311 |
+
ATOM 310 C ASP A 41 38.420 35.039 8.496 1.00 0.00 C
|
| 312 |
+
ATOM 311 CB ASP A 41 36.089 35.243 9.393 1.00 0.00 C
|
| 313 |
+
ATOM 312 O ASP A 41 38.639 35.637 7.440 1.00 0.00 O
|
| 314 |
+
ATOM 313 CG ASP A 41 35.602 36.355 8.481 1.00 0.00 C
|
| 315 |
+
ATOM 314 OD1 ASP A 41 35.662 36.199 7.243 1.00 0.00 O
|
| 316 |
+
ATOM 315 OD2 ASP A 41 35.156 37.399 9.006 1.00 0.00 O
|
| 317 |
+
ATOM 316 N ARG A 42 39.344 34.981 9.506 1.00 0.00 N
|
| 318 |
+
ATOM 317 CA ARG A 42 40.659 35.603 9.387 1.00 0.00 C
|
| 319 |
+
ATOM 318 C ARG A 42 41.505 34.897 8.333 1.00 0.00 C
|
| 320 |
+
ATOM 319 CB ARG A 42 41.383 35.593 10.735 1.00 0.00 C
|
| 321 |
+
ATOM 320 O ARG A 42 42.338 35.525 7.675 1.00 0.00 O
|
| 322 |
+
ATOM 321 CG ARG A 42 42.658 36.418 10.755 1.00 0.00 C
|
| 323 |
+
ATOM 322 CD ARG A 42 43.297 36.435 12.136 1.00 0.00 C
|
| 324 |
+
ATOM 323 NE ARG A 42 42.427 37.063 13.125 1.00 0.00 N
|
| 325 |
+
ATOM 324 NH1 ARG A 42 42.916 39.228 12.484 1.00 0.00 N
|
| 326 |
+
ATOM 325 NH2 ARG A 42 41.447 38.841 14.201 1.00 0.00 N
|
| 327 |
+
ATOM 326 CZ ARG A 42 42.265 38.376 13.268 1.00 0.00 C
|
| 328 |
+
ATOM 327 N CYS A 43 41.268 33.566 8.209 1.00 0.00 N
|
| 329 |
+
ATOM 328 CA CYS A 43 41.935 32.850 7.128 1.00 0.00 C
|
| 330 |
+
ATOM 329 C CYS A 43 41.573 33.447 5.774 1.00 0.00 C
|
| 331 |
+
ATOM 330 CB CYS A 43 41.564 31.368 7.158 1.00 0.00 C
|
| 332 |
+
ATOM 331 O CYS A 43 42.438 33.614 4.912 1.00 0.00 O
|
| 333 |
+
ATOM 332 SG CYS A 43 42.100 30.514 8.658 1.00 0.00 S
|
| 334 |
+
ATOM 333 N CYS A 44 40.352 33.831 5.617 1.00 0.00 N
|
| 335 |
+
ATOM 334 CA CYS A 44 39.875 34.400 4.362 1.00 0.00 C
|
| 336 |
+
ATOM 335 C CYS A 44 40.420 35.809 4.159 1.00 0.00 C
|
| 337 |
+
ATOM 336 CB CYS A 44 38.347 34.426 4.332 1.00 0.00 C
|
| 338 |
+
ATOM 337 O CYS A 44 40.765 36.189 3.040 1.00 0.00 O
|
| 339 |
+
ATOM 338 SG CYS A 44 37.592 32.789 4.228 1.00 0.00 S
|
| 340 |
+
ATOM 339 N GLN A 45 40.460 36.599 5.236 1.00 0.00 N
|
| 341 |
+
ATOM 340 CA GLN A 45 41.062 37.925 5.160 1.00 0.00 C
|
| 342 |
+
ATOM 341 C GLN A 45 42.514 37.843 4.694 1.00 0.00 C
|
| 343 |
+
ATOM 342 CB GLN A 45 40.984 38.630 6.514 1.00 0.00 C
|
| 344 |
+
ATOM 343 O GLN A 45 42.937 38.610 3.826 1.00 0.00 O
|
| 345 |
+
ATOM 344 CG GLN A 45 41.548 40.045 6.505 1.00 0.00 C
|
| 346 |
+
ATOM 345 CD GLN A 45 41.614 40.659 7.891 1.00 0.00 C
|
| 347 |
+
ATOM 346 NE2 GLN A 45 41.010 41.831 8.049 1.00 0.00 N
|
| 348 |
+
ATOM 347 OE1 GLN A 45 42.203 40.084 8.812 1.00 0.00 O
|
| 349 |
+
ATOM 348 N THR A 46 43.208 36.885 5.293 1.00 0.00 N
|
| 350 |
+
ATOM 349 CA THR A 46 44.608 36.681 4.936 1.00 0.00 C
|
| 351 |
+
ATOM 350 C THR A 46 44.735 36.229 3.484 1.00 0.00 C
|
| 352 |
+
ATOM 351 CB THR A 46 45.274 35.644 5.859 1.00 0.00 C
|
| 353 |
+
ATOM 352 O THR A 46 45.614 36.696 2.757 1.00 0.00 O
|
| 354 |
+
ATOM 353 CG2 THR A 46 46.723 35.395 5.450 1.00 0.00 C
|
| 355 |
+
ATOM 354 OG1 THR A 46 45.246 36.125 7.208 1.00 0.00 O
|
| 356 |
+
ATOM 355 N HIS A 47 43.814 35.388 3.020 1.00 0.00 N
|
| 357 |
+
ATOM 356 CA HIS A 47 43.814 34.918 1.639 1.00 0.00 C
|
| 358 |
+
ATOM 357 C HIS A 47 43.541 36.061 0.668 1.00 0.00 C
|
| 359 |
+
ATOM 358 CB HIS A 47 42.776 33.809 1.450 1.00 0.00 C
|
| 360 |
+
ATOM 359 O HIS A 47 44.192 36.164 -0.376 1.00 0.00 O
|
| 361 |
+
ATOM 360 CG HIS A 47 42.700 33.291 0.050 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD2 HIS A 47 43.510 32.446 -0.631 1.00 0.00 C
|
| 363 |
+
ATOM 362 ND1 HIS A 47 41.692 33.645 -0.821 1.00 0.00 N
|
| 364 |
+
ATOM 363 CE1 HIS A 47 41.886 33.038 -1.980 1.00 0.00 C
|
| 365 |
+
ATOM 364 NE2 HIS A 47 42.982 32.305 -1.891 1.00 0.00 N
|
| 366 |
+
ATOM 365 N ASP A 48 42.530 36.954 0.973 1.00 0.00 N
|
| 367 |
+
ATOM 366 CA ASP A 48 42.201 38.100 0.133 1.00 0.00 C
|
| 368 |
+
ATOM 367 C ASP A 48 43.393 39.047 0.004 1.00 0.00 C
|
| 369 |
+
ATOM 368 CB ASP A 48 40.993 38.850 0.697 1.00 0.00 C
|
| 370 |
+
ATOM 369 O ASP A 48 43.688 39.537 -1.088 1.00 0.00 O
|
| 371 |
+
ATOM 370 CG ASP A 48 39.688 38.097 0.510 1.00 0.00 C
|
| 372 |
+
ATOM 371 OD1 ASP A 48 39.657 37.112 -0.258 1.00 0.00 O
|
| 373 |
+
ATOM 372 OD2 ASP A 48 38.680 38.496 1.133 1.00 0.00 O
|
| 374 |
+
ATOM 373 N ASN A 49 44.047 39.269 1.152 1.00 0.00 N
|
| 375 |
+
ATOM 374 CA ASN A 49 45.229 40.123 1.145 1.00 0.00 C
|
| 376 |
+
ATOM 375 C ASN A 49 46.355 39.516 0.314 1.00 0.00 C
|
| 377 |
+
ATOM 376 CB ASN A 49 45.707 40.389 2.574 1.00 0.00 C
|
| 378 |
+
ATOM 377 O ASN A 49 47.077 40.233 -0.380 1.00 0.00 O
|
| 379 |
+
ATOM 378 CG ASN A 49 44.782 41.314 3.338 1.00 0.00 C
|
| 380 |
+
ATOM 379 ND2 ASN A 49 44.895 41.309 4.661 1.00 0.00 N
|
| 381 |
+
ATOM 380 OD1 ASN A 49 43.969 42.028 2.743 1.00 0.00 O
|
| 382 |
+
ATOM 381 N CYS A 50 46.452 38.229 0.404 1.00 0.00 N
|
| 383 |
+
ATOM 382 CA CYS A 50 47.456 37.515 -0.375 1.00 0.00 C
|
| 384 |
+
ATOM 383 C CYS A 50 47.195 37.665 -1.869 1.00 0.00 C
|
| 385 |
+
ATOM 384 CB CYS A 50 47.474 36.034 0.003 1.00 0.00 C
|
| 386 |
+
ATOM 385 O CYS A 50 48.122 37.909 -2.644 1.00 0.00 O
|
| 387 |
+
ATOM 386 SG CYS A 50 48.831 35.108 -0.748 1.00 0.00 S
|
| 388 |
+
ATOM 387 N TYR A 51 45.971 37.567 -2.329 1.00 0.00 N
|
| 389 |
+
ATOM 388 CA TYR A 51 45.600 37.787 -3.723 1.00 0.00 C
|
| 390 |
+
ATOM 389 C TYR A 51 45.904 39.218 -4.149 1.00 0.00 C
|
| 391 |
+
ATOM 390 CB TYR A 51 44.115 37.482 -3.939 1.00 0.00 C
|
| 392 |
+
ATOM 391 O TYR A 51 46.409 39.451 -5.249 1.00 0.00 O
|
| 393 |
+
ATOM 392 CG TYR A 51 43.839 36.048 -4.322 1.00 0.00 C
|
| 394 |
+
ATOM 393 CD1 TYR A 51 44.728 35.031 -3.980 1.00 0.00 C
|
| 395 |
+
ATOM 394 CD2 TYR A 51 42.690 35.707 -5.027 1.00 0.00 C
|
| 396 |
+
ATOM 395 CE1 TYR A 51 44.479 33.710 -4.333 1.00 0.00 C
|
| 397 |
+
ATOM 396 CE2 TYR A 51 42.430 34.387 -5.383 1.00 0.00 C
|
| 398 |
+
ATOM 397 OH TYR A 51 43.078 32.091 -5.384 1.00 0.00 O
|
| 399 |
+
ATOM 398 CZ TYR A 51 43.329 33.398 -5.032 1.00 0.00 C
|
| 400 |
+
ATOM 399 N ASN A 52 45.584 40.177 -3.251 1.00 0.00 N
|
| 401 |
+
ATOM 400 CA ASN A 52 45.903 41.572 -3.536 1.00 0.00 C
|
| 402 |
+
ATOM 401 C ASN A 52 47.399 41.771 -3.759 1.00 0.00 C
|
| 403 |
+
ATOM 402 CB ASN A 52 45.408 42.477 -2.406 1.00 0.00 C
|
| 404 |
+
ATOM 403 O ASN A 52 47.805 42.510 -4.658 1.00 0.00 O
|
| 405 |
+
ATOM 404 CG ASN A 52 43.898 42.605 -2.377 1.00 0.00 C
|
| 406 |
+
ATOM 405 ND2 ASN A 52 43.359 43.013 -1.234 1.00 0.00 N
|
| 407 |
+
ATOM 406 OD1 ASN A 52 43.222 42.337 -3.373 1.00 0.00 O
|
| 408 |
+
ATOM 407 N GLU A 53 48.205 41.068 -2.956 1.00 0.00 N
|
| 409 |
+
ATOM 408 CA GLU A 53 49.654 41.147 -3.111 1.00 0.00 C
|
| 410 |
+
ATOM 409 C GLU A 53 50.104 40.510 -4.422 1.00 0.00 C
|
| 411 |
+
ATOM 410 CB GLU A 53 50.358 40.474 -1.930 1.00 0.00 C
|
| 412 |
+
ATOM 411 O GLU A 53 50.990 41.034 -5.101 1.00 0.00 O
|
| 413 |
+
ATOM 412 CG GLU A 53 50.260 41.256 -0.627 1.00 0.00 C
|
| 414 |
+
ATOM 413 CD GLU A 53 50.837 40.510 0.564 1.00 0.00 C
|
| 415 |
+
ATOM 414 OE1 GLU A 53 51.491 39.461 0.366 1.00 0.00 O
|
| 416 |
+
ATOM 415 OE2 GLU A 53 50.631 40.978 1.707 1.00 0.00 O
|
| 417 |
+
ATOM 416 N ALA A 54 49.499 39.410 -4.738 1.00 0.00 N
|
| 418 |
+
ATOM 417 CA ALA A 54 49.859 38.730 -5.979 1.00 0.00 C
|
| 419 |
+
ATOM 418 C ALA A 54 49.575 39.613 -7.191 1.00 0.00 C
|
| 420 |
+
ATOM 419 CB ALA A 54 49.104 37.409 -6.099 1.00 0.00 C
|
| 421 |
+
ATOM 420 O ALA A 54 50.258 39.514 -8.213 1.00 0.00 O
|
| 422 |
+
ATOM 421 N GLU A 55 48.553 40.479 -7.112 1.00 0.00 N
|
| 423 |
+
ATOM 422 CA GLU A 55 48.190 41.358 -8.219 1.00 0.00 C
|
| 424 |
+
ATOM 423 C GLU A 55 49.308 42.351 -8.524 1.00 0.00 C
|
| 425 |
+
ATOM 424 CB GLU A 55 46.892 42.108 -7.906 1.00 0.00 C
|
| 426 |
+
ATOM 425 O GLU A 55 49.349 42.934 -9.609 1.00 0.00 O
|
| 427 |
+
ATOM 426 CG GLU A 55 45.644 41.242 -8.001 1.00 0.00 C
|
| 428 |
+
ATOM 427 CD GLU A 55 44.370 41.983 -7.628 1.00 0.00 C
|
| 429 |
+
ATOM 428 OE1 GLU A 55 44.455 43.150 -7.181 1.00 0.00 O
|
| 430 |
+
ATOM 429 OE2 GLU A 55 43.278 41.392 -7.781 1.00 0.00 O
|
| 431 |
+
ATOM 430 N ASN A 56 50.160 42.549 -7.591 1.00 0.00 N
|
| 432 |
+
ATOM 431 CA ASN A 56 51.301 43.431 -7.822 1.00 0.00 C
|
| 433 |
+
ATOM 432 C ASN A 56 52.329 42.788 -8.747 1.00 0.00 C
|
| 434 |
+
ATOM 433 CB ASN A 56 51.952 43.824 -6.494 1.00 0.00 C
|
| 435 |
+
ATOM 434 O ASN A 56 53.266 43.449 -9.196 1.00 0.00 O
|
| 436 |
+
ATOM 435 CG ASN A 56 51.049 44.683 -5.631 1.00 0.00 C
|
| 437 |
+
ATOM 436 ND2 ASN A 56 51.158 44.523 -4.318 1.00 0.00 N
|
| 438 |
+
ATOM 437 OD1 ASN A 56 50.259 45.482 -6.141 1.00 0.00 O
|
| 439 |
+
ATOM 438 N ILE A 57 52.226 41.524 -8.960 1.00 0.00 N
|
| 440 |
+
ATOM 439 CA ILE A 57 53.026 40.868 -9.989 1.00 0.00 C
|
| 441 |
+
ATOM 440 C ILE A 57 52.486 41.228 -11.371 1.00 0.00 C
|
| 442 |
+
ATOM 441 CB ILE A 57 53.038 39.334 -9.802 1.00 0.00 C
|
| 443 |
+
ATOM 442 O ILE A 57 51.280 41.137 -11.616 1.00 0.00 O
|
| 444 |
+
ATOM 443 CG1 ILE A 57 53.604 38.969 -8.425 1.00 0.00 C
|
| 445 |
+
ATOM 444 CG2 ILE A 57 53.840 38.661 -10.919 1.00 0.00 C
|
| 446 |
+
ATOM 445 CD1 ILE A 57 53.355 37.523 -8.015 1.00 0.00 C
|
| 447 |
+
ATOM 446 N SER A 58 53.360 41.856 -12.142 1.00 0.00 N
|
| 448 |
+
ATOM 447 CA SER A 58 52.922 42.380 -13.432 1.00 0.00 C
|
| 449 |
+
ATOM 448 C SER A 58 52.069 41.361 -14.180 1.00 0.00 C
|
| 450 |
+
ATOM 449 CB SER A 58 54.127 42.775 -14.287 1.00 0.00 C
|
| 451 |
+
ATOM 450 O SER A 58 52.489 40.220 -14.381 1.00 0.00 O
|
| 452 |
+
ATOM 451 OG SER A 58 53.707 43.391 -15.493 1.00 0.00 O
|
| 453 |
+
ATOM 452 N GLY A 59 50.884 41.799 -14.481 1.00 0.00 N
|
| 454 |
+
ATOM 453 CA GLY A 59 49.973 41.017 -15.302 1.00 0.00 C
|
| 455 |
+
ATOM 454 C GLY A 59 49.293 39.897 -14.538 1.00 0.00 C
|
| 456 |
+
ATOM 455 O GLY A 59 48.586 39.076 -15.129 1.00 0.00 O
|
| 457 |
+
ATOM 456 N CYS A 60 49.467 39.838 -13.297 1.00 0.00 N
|
| 458 |
+
ATOM 457 CA CYS A 60 48.886 38.732 -12.545 1.00 0.00 C
|
| 459 |
+
ATOM 458 C CYS A 60 47.420 38.998 -12.227 1.00 0.00 C
|
| 460 |
+
ATOM 459 CB CYS A 60 49.664 38.498 -11.250 1.00 0.00 C
|
| 461 |
+
ATOM 460 O CYS A 60 47.077 40.059 -11.702 1.00 0.00 O
|
| 462 |
+
ATOM 461 SG CYS A 60 49.217 36.969 -10.399 1.00 0.00 S
|
| 463 |
+
ATOM 462 N ARG A 61 46.614 38.145 -12.612 1.00 0.00 N
|
| 464 |
+
ATOM 463 CA ARG A 61 45.195 38.102 -12.269 1.00 0.00 C
|
| 465 |
+
ATOM 464 C ARG A 61 44.867 36.855 -11.455 1.00 0.00 C
|
| 466 |
+
ATOM 465 CB ARG A 61 44.335 38.145 -13.533 1.00 0.00 C
|
| 467 |
+
ATOM 466 O ARG A 61 44.551 35.805 -12.019 1.00 0.00 O
|
| 468 |
+
ATOM 467 CG ARG A 61 44.473 39.433 -14.330 1.00 0.00 C
|
| 469 |
+
ATOM 468 CD ARG A 61 43.583 39.431 -15.564 1.00 0.00 C
|
| 470 |
+
ATOM 469 NE ARG A 61 42.183 39.661 -15.219 1.00 0.00 N
|
| 471 |
+
ATOM 470 NH1 ARG A 61 41.363 39.117 -17.308 1.00 0.00 N
|
| 472 |
+
ATOM 471 NH2 ARG A 61 39.926 39.743 -15.637 1.00 0.00 N
|
| 473 |
+
ATOM 472 CZ ARG A 61 41.160 39.506 -16.056 1.00 0.00 C
|
| 474 |
+
ATOM 473 N PRO A 62 44.972 37.022 -10.134 1.00 0.00 N
|
| 475 |
+
ATOM 474 CA PRO A 62 44.957 35.832 -9.279 1.00 0.00 C
|
| 476 |
+
ATOM 475 C PRO A 62 43.674 35.018 -9.425 1.00 0.00 C
|
| 477 |
+
ATOM 476 CB PRO A 62 45.080 36.411 -7.867 1.00 0.00 C
|
| 478 |
+
ATOM 477 O PRO A 62 43.712 33.785 -9.379 1.00 0.00 O
|
| 479 |
+
ATOM 478 CG PRO A 62 45.811 37.702 -8.046 1.00 0.00 C
|
| 480 |
+
ATOM 479 CD PRO A 62 45.426 38.289 -9.374 1.00 0.00 C
|
| 481 |
+
ATOM 480 N TYR A 63 42.551 35.605 -9.648 1.00 0.00 N
|
| 482 |
+
ATOM 481 CA TYR A 63 41.267 34.917 -9.727 1.00 0.00 C
|
| 483 |
+
ATOM 482 C TYR A 63 41.201 34.027 -10.962 1.00 0.00 C
|
| 484 |
+
ATOM 483 CB TYR A 63 40.117 35.928 -9.748 1.00 0.00 C
|
| 485 |
+
ATOM 484 O TYR A 63 40.359 33.129 -11.043 1.00 0.00 O
|
| 486 |
+
ATOM 485 CG TYR A 63 39.915 36.647 -8.436 1.00 0.00 C
|
| 487 |
+
ATOM 486 CD1 TYR A 63 39.296 36.014 -7.362 1.00 0.00 C
|
| 488 |
+
ATOM 487 CD2 TYR A 63 40.342 37.959 -8.271 1.00 0.00 C
|
| 489 |
+
ATOM 488 CE1 TYR A 63 39.107 36.672 -6.151 1.00 0.00 C
|
| 490 |
+
ATOM 489 CE2 TYR A 63 40.158 38.629 -7.065 1.00 0.00 C
|
| 491 |
+
ATOM 490 OH TYR A 63 39.356 38.635 -4.817 1.00 0.00 O
|
| 492 |
+
ATOM 491 CZ TYR A 63 39.540 37.978 -6.013 1.00 0.00 C
|
| 493 |
+
ATOM 492 N PHE A 64 42.047 34.247 -11.928 1.00 0.00 N
|
| 494 |
+
ATOM 493 CA PHE A 64 41.981 33.523 -13.193 1.00 0.00 C
|
| 495 |
+
ATOM 494 C PHE A 64 43.266 32.741 -13.436 1.00 0.00 C
|
| 496 |
+
ATOM 495 CB PHE A 64 41.728 34.491 -14.354 1.00 0.00 C
|
| 497 |
+
ATOM 496 O PHE A 64 43.406 32.069 -14.461 1.00 0.00 O
|
| 498 |
+
ATOM 497 CG PHE A 64 40.448 35.273 -14.225 1.00 0.00 C
|
| 499 |
+
ATOM 498 CD1 PHE A 64 39.221 34.667 -14.466 1.00 0.00 C
|
| 500 |
+
ATOM 499 CD2 PHE A 64 40.473 36.613 -13.863 1.00 0.00 C
|
| 501 |
+
ATOM 500 CE1 PHE A 64 38.035 35.388 -14.347 1.00 0.00 C
|
| 502 |
+
ATOM 501 CE2 PHE A 64 39.292 37.339 -13.742 1.00 0.00 C
|
| 503 |
+
ATOM 502 CZ PHE A 64 38.074 36.725 -13.986 1.00 0.00 C
|
| 504 |
+
ATOM 503 N LYS A 65 44.205 32.928 -12.509 1.00 0.00 N
|
| 505 |
+
ATOM 504 CA LYS A 65 45.494 32.271 -12.704 1.00 0.00 C
|
| 506 |
+
ATOM 505 C LYS A 65 45.421 30.795 -12.325 1.00 0.00 C
|
| 507 |
+
ATOM 506 CB LYS A 65 46.581 32.970 -11.884 1.00 0.00 C
|
| 508 |
+
ATOM 507 O LYS A 65 44.958 30.449 -11.236 1.00 0.00 O
|
| 509 |
+
ATOM 508 CG LYS A 65 47.988 32.465 -12.166 1.00 0.00 C
|
| 510 |
+
ATOM 509 CD LYS A 65 48.398 32.729 -13.609 1.00 0.00 C
|
| 511 |
+
ATOM 510 CE LYS A 65 49.817 32.249 -13.886 1.00 0.00 C
|
| 512 |
+
ATOM 511 NZ LYS A 65 50.183 32.400 -15.325 1.00 0.00 N
|
| 513 |
+
ATOM 512 N THR A 66 45.786 29.919 -13.298 1.00 0.00 N
|
| 514 |
+
ATOM 513 CA THR A 66 45.938 28.500 -12.996 1.00 0.00 C
|
| 515 |
+
ATOM 514 C THR A 66 47.356 28.196 -12.523 1.00 0.00 C
|
| 516 |
+
ATOM 515 CB THR A 66 45.605 27.629 -14.221 1.00 0.00 C
|
| 517 |
+
ATOM 516 O THR A 66 48.294 28.927 -12.848 1.00 0.00 O
|
| 518 |
+
ATOM 517 CG2 THR A 66 44.171 27.861 -14.687 1.00 0.00 C
|
| 519 |
+
ATOM 518 OG1 THR A 66 46.501 27.955 -15.290 1.00 0.00 O
|
| 520 |
+
ATOM 519 N TYR A 67 47.577 27.171 -11.752 1.00 0.00 N
|
| 521 |
+
ATOM 520 CA TYR A 67 48.874 26.775 -11.215 1.00 0.00 C
|
| 522 |
+
ATOM 521 C TYR A 67 48.970 25.260 -11.084 1.00 0.00 C
|
| 523 |
+
ATOM 522 CB TYR A 67 49.115 27.434 -9.854 1.00 0.00 C
|
| 524 |
+
ATOM 523 O TYR A 67 47.955 24.561 -11.121 1.00 0.00 O
|
| 525 |
+
ATOM 524 CG TYR A 67 47.960 27.285 -8.894 1.00 0.00 C
|
| 526 |
+
ATOM 525 CD1 TYR A 67 47.100 28.351 -8.636 1.00 0.00 C
|
| 527 |
+
ATOM 526 CD2 TYR A 67 47.726 26.079 -8.241 1.00 0.00 C
|
| 528 |
+
ATOM 527 CE1 TYR A 67 46.034 28.219 -7.751 1.00 0.00 C
|
| 529 |
+
ATOM 528 CE2 TYR A 67 46.664 25.935 -7.354 1.00 0.00 C
|
| 530 |
+
ATOM 529 OH TYR A 67 44.773 26.872 -6.239 1.00 0.00 O
|
| 531 |
+
ATOM 530 CZ TYR A 67 45.825 27.009 -7.117 1.00 0.00 C
|
| 532 |
+
ATOM 531 N SER A 68 50.162 24.747 -10.999 1.00 0.00 N
|
| 533 |
+
ATOM 532 CA SER A 68 50.453 23.334 -10.779 1.00 0.00 C
|
| 534 |
+
ATOM 533 C SER A 68 50.684 23.041 -9.300 1.00 0.00 C
|
| 535 |
+
ATOM 534 CB SER A 68 51.676 22.905 -11.589 1.00 0.00 C
|
| 536 |
+
ATOM 535 O SER A 68 51.402 23.778 -8.621 1.00 0.00 O
|
| 537 |
+
ATOM 536 OG SER A 68 51.433 23.046 -12.979 1.00 0.00 O
|
| 538 |
+
ATOM 537 N TYR A 69 50.090 21.978 -8.761 1.00 0.00 N
|
| 539 |
+
ATOM 538 CA TYR A 69 50.212 21.587 -7.361 1.00 0.00 C
|
| 540 |
+
ATOM 539 C TYR A 69 49.904 20.106 -7.179 1.00 0.00 C
|
| 541 |
+
ATOM 540 CB TYR A 69 49.276 22.426 -6.485 1.00 0.00 C
|
| 542 |
+
ATOM 541 O TYR A 69 49.407 19.451 -8.098 1.00 0.00 O
|
| 543 |
+
ATOM 542 CG TYR A 69 47.826 22.018 -6.583 1.00 0.00 C
|
| 544 |
+
ATOM 543 CD1 TYR A 69 47.066 22.341 -7.705 1.00 0.00 C
|
| 545 |
+
ATOM 544 CD2 TYR A 69 47.214 21.312 -5.554 1.00 0.00 C
|
| 546 |
+
ATOM 545 CE1 TYR A 69 45.728 21.970 -7.798 1.00 0.00 C
|
| 547 |
+
ATOM 546 CE2 TYR A 69 45.877 20.935 -5.636 1.00 0.00 C
|
| 548 |
+
ATOM 547 OH TYR A 69 43.821 20.898 -6.847 1.00 0.00 O
|
| 549 |
+
ATOM 548 CZ TYR A 69 45.144 21.268 -6.761 1.00 0.00 C
|
| 550 |
+
ATOM 549 N GLU A 70 50.173 19.579 -6.115 1.00 0.00 N
|
| 551 |
+
ATOM 550 CA GLU A 70 49.858 18.200 -5.754 1.00 0.00 C
|
| 552 |
+
ATOM 551 C GLU A 70 49.288 18.116 -4.341 1.00 0.00 C
|
| 553 |
+
ATOM 552 CB GLU A 70 51.100 17.315 -5.873 1.00 0.00 C
|
| 554 |
+
ATOM 553 O GLU A 70 49.613 18.941 -3.485 1.00 0.00 O
|
| 555 |
+
ATOM 554 CG GLU A 70 52.197 17.656 -4.875 1.00 0.00 C
|
| 556 |
+
ATOM 555 CD GLU A 70 53.419 16.760 -4.996 1.00 0.00 C
|
| 557 |
+
ATOM 556 OE1 GLU A 70 53.433 15.869 -5.876 1.00 0.00 O
|
| 558 |
+
ATOM 557 OE2 GLU A 70 54.369 16.948 -4.204 1.00 0.00 O
|
| 559 |
+
ATOM 558 N CYS A 71 48.358 17.223 -4.250 1.00 0.00 N
|
| 560 |
+
ATOM 559 CA CYS A 71 47.817 16.871 -2.942 1.00 0.00 C
|
| 561 |
+
ATOM 560 C CYS A 71 48.026 15.391 -2.646 1.00 0.00 C
|
| 562 |
+
ATOM 561 CB CYS A 71 46.329 17.210 -2.868 1.00 0.00 C
|
| 563 |
+
ATOM 562 O CYS A 71 47.489 14.532 -3.346 1.00 0.00 O
|
| 564 |
+
ATOM 563 SG CYS A 71 45.588 16.889 -1.253 1.00 0.00 S
|
| 565 |
+
ATOM 564 N THR A 72 48.831 15.151 -1.685 1.00 0.00 N
|
| 566 |
+
ATOM 565 CA THR A 72 49.077 13.774 -1.271 1.00 0.00 C
|
| 567 |
+
ATOM 566 C THR A 72 48.764 13.591 0.211 1.00 0.00 C
|
| 568 |
+
ATOM 567 CB THR A 72 50.535 13.361 -1.545 1.00 0.00 C
|
| 569 |
+
ATOM 568 O THR A 72 49.420 14.186 1.069 1.00 0.00 O
|
| 570 |
+
ATOM 569 CG2 THR A 72 50.755 11.885 -1.235 1.00 0.00 C
|
| 571 |
+
ATOM 570 OG1 THR A 72 50.842 13.599 -2.924 1.00 0.00 O
|
| 572 |
+
ATOM 571 N GLN A 73 47.690 12.811 0.459 1.00 0.00 N
|
| 573 |
+
ATOM 572 CA GLN A 73 47.297 12.530 1.836 1.00 0.00 C
|
| 574 |
+
ATOM 573 C GLN A 73 47.117 13.820 2.631 1.00 0.00 C
|
| 575 |
+
ATOM 574 CB GLN A 73 48.332 11.634 2.518 1.00 0.00 C
|
| 576 |
+
ATOM 575 O GLN A 73 47.672 13.966 3.722 1.00 0.00 O
|
| 577 |
+
ATOM 576 CG GLN A 73 48.429 10.238 1.916 1.00 0.00 C
|
| 578 |
+
ATOM 577 CD GLN A 73 49.398 9.342 2.664 1.00 0.00 C
|
| 579 |
+
ATOM 578 NE2 GLN A 73 49.284 8.036 2.448 1.00 0.00 N
|
| 580 |
+
ATOM 579 OE1 GLN A 73 50.242 9.819 3.429 1.00 0.00 O
|
| 581 |
+
ATOM 580 N GLY A 74 46.422 14.860 2.098 1.00 0.00 N
|
| 582 |
+
ATOM 581 CA GLY A 74 46.086 16.080 2.813 1.00 0.00 C
|
| 583 |
+
ATOM 582 C GLY A 74 47.196 17.115 2.780 1.00 0.00 C
|
| 584 |
+
ATOM 583 O GLY A 74 47.027 18.229 3.278 1.00 0.00 O
|
| 585 |
+
ATOM 584 N THR A 75 48.316 16.750 2.271 1.00 0.00 N
|
| 586 |
+
ATOM 585 CA THR A 75 49.462 17.649 2.184 1.00 0.00 C
|
| 587 |
+
ATOM 586 C THR A 75 49.524 18.315 0.811 1.00 0.00 C
|
| 588 |
+
ATOM 587 CB THR A 75 50.781 16.901 2.455 1.00 0.00 C
|
| 589 |
+
ATOM 588 O THR A 75 49.541 17.632 -0.215 1.00 0.00 O
|
| 590 |
+
ATOM 589 CG2 THR A 75 51.974 17.847 2.379 1.00 0.00 C
|
| 591 |
+
ATOM 590 OG1 THR A 75 50.730 16.315 3.761 1.00 0.00 O
|
| 592 |
+
ATOM 591 N LEU A 76 49.600 19.604 0.833 1.00 0.00 N
|
| 593 |
+
ATOM 592 CA LEU A 76 49.594 20.394 -0.394 1.00 0.00 C
|
| 594 |
+
ATOM 593 C LEU A 76 50.999 20.878 -0.735 1.00 0.00 C
|
| 595 |
+
ATOM 594 CB LEU A 76 48.649 21.590 -0.256 1.00 0.00 C
|
| 596 |
+
ATOM 595 O LEU A 76 51.719 21.374 0.135 1.00 0.00 O
|
| 597 |
+
ATOM 596 CG LEU A 76 47.156 21.269 -0.169 1.00 0.00 C
|
| 598 |
+
ATOM 597 CD1 LEU A 76 46.385 22.470 0.368 1.00 0.00 C
|
| 599 |
+
ATOM 598 CD2 LEU A 76 46.620 20.849 -1.533 1.00 0.00 C
|
| 600 |
+
ATOM 599 N THR A 77 51.396 20.714 -1.978 1.00 0.00 N
|
| 601 |
+
ATOM 600 CA THR A 77 52.680 21.207 -2.464 1.00 0.00 C
|
| 602 |
+
ATOM 601 C THR A 77 52.510 21.945 -3.788 1.00 0.00 C
|
| 603 |
+
ATOM 602 CB THR A 77 53.689 20.057 -2.640 1.00 0.00 C
|
| 604 |
+
ATOM 603 O THR A 77 51.990 21.384 -4.755 1.00 0.00 O
|
| 605 |
+
ATOM 604 CG2 THR A 77 55.047 20.582 -3.097 1.00 0.00 C
|
| 606 |
+
ATOM 605 OG1 THR A 77 53.850 19.375 -1.390 1.00 0.00 O
|
| 607 |
+
ATOM 606 N CYS A 78 52.857 23.207 -3.824 1.00 0.00 N
|
| 608 |
+
ATOM 607 CA CYS A 78 52.947 23.971 -5.064 1.00 0.00 C
|
| 609 |
+
ATOM 608 C CYS A 78 54.193 23.587 -5.852 1.00 0.00 C
|
| 610 |
+
ATOM 609 CB CYS A 78 52.959 25.471 -4.772 1.00 0.00 C
|
| 611 |
+
ATOM 610 O CYS A 78 55.305 23.630 -5.322 1.00 0.00 O
|
| 612 |
+
ATOM 611 SG CYS A 78 51.416 26.086 -4.059 1.00 0.00 S
|
| 613 |
+
ATOM 612 N LYS A 79 53.975 23.284 -7.135 1.00 0.00 N
|
| 614 |
+
ATOM 613 CA LYS A 79 55.069 22.716 -7.918 1.00 0.00 C
|
| 615 |
+
ATOM 614 C LYS A 79 56.041 23.800 -8.374 1.00 0.00 C
|
| 616 |
+
ATOM 615 CB LYS A 79 54.525 21.956 -9.128 1.00 0.00 C
|
| 617 |
+
ATOM 616 O LYS A 79 55.671 24.974 -8.462 1.00 0.00 O
|
| 618 |
+
ATOM 617 CG LYS A 79 53.727 20.711 -8.771 1.00 0.00 C
|
| 619 |
+
ATOM 618 CD LYS A 79 53.363 19.904 -10.011 1.00 0.00 C
|
| 620 |
+
ATOM 619 CE LYS A 79 52.633 18.619 -9.649 1.00 0.00 C
|
| 621 |
+
ATOM 620 NZ LYS A 79 52.205 17.863 -10.865 1.00 0.00 N
|
| 622 |
+
ATOM 621 N GLY A 80 57.358 23.455 -8.653 1.00 0.00 N
|
| 623 |
+
ATOM 622 CA GLY A 80 58.441 24.362 -9.001 1.00 0.00 C
|
| 624 |
+
ATOM 623 C GLY A 80 58.308 24.942 -10.396 1.00 0.00 C
|
| 625 |
+
ATOM 624 O GLY A 80 59.029 25.874 -10.757 1.00 0.00 O
|
| 626 |
+
ATOM 625 N ASP A 81 57.492 24.384 -11.215 1.00 0.00 N
|
| 627 |
+
ATOM 626 CA ASP A 81 57.410 24.860 -12.593 1.00 0.00 C
|
| 628 |
+
ATOM 627 C ASP A 81 56.402 25.999 -12.721 1.00 0.00 C
|
| 629 |
+
ATOM 628 CB ASP A 81 57.034 23.714 -13.534 1.00 0.00 C
|
| 630 |
+
ATOM 629 O ASP A 81 56.140 26.482 -13.825 1.00 0.00 O
|
| 631 |
+
ATOM 630 CG ASP A 81 55.710 23.063 -13.176 1.00 0.00 C
|
| 632 |
+
ATOM 631 OD1 ASP A 81 55.128 23.403 -12.123 1.00 0.00 O
|
| 633 |
+
ATOM 632 OD2 ASP A 81 55.245 22.201 -13.953 1.00 0.00 O
|
| 634 |
+
ATOM 633 N ASN A 82 55.818 26.443 -11.641 1.00 0.00 N
|
| 635 |
+
ATOM 634 CA ASN A 82 54.953 27.618 -11.654 1.00 0.00 C
|
| 636 |
+
ATOM 635 C ASN A 82 55.743 28.892 -11.937 1.00 0.00 C
|
| 637 |
+
ATOM 636 CB ASN A 82 54.197 27.743 -10.330 1.00 0.00 C
|
| 638 |
+
ATOM 637 O ASN A 82 56.840 29.077 -11.409 1.00 0.00 O
|
| 639 |
+
ATOM 638 CG ASN A 82 53.113 26.696 -10.174 1.00 0.00 C
|
| 640 |
+
ATOM 639 ND2 ASN A 82 52.904 26.236 -8.946 1.00 0.00 N
|
| 641 |
+
ATOM 640 OD1 ASN A 82 52.469 26.302 -11.149 1.00 0.00 O
|
| 642 |
+
ATOM 641 N ASN A 83 55.258 29.740 -12.884 1.00 0.00 N
|
| 643 |
+
ATOM 642 CA ASN A 83 55.837 31.076 -12.987 1.00 0.00 C
|
| 644 |
+
ATOM 643 C ASN A 83 55.539 31.913 -11.746 1.00 0.00 C
|
| 645 |
+
ATOM 644 CB ASN A 83 55.327 31.786 -14.243 1.00 0.00 C
|
| 646 |
+
ATOM 645 O ASN A 83 54.847 31.455 -10.836 1.00 0.00 O
|
| 647 |
+
ATOM 646 CG ASN A 83 53.831 32.023 -14.212 1.00 0.00 C
|
| 648 |
+
ATOM 647 ND2 ASN A 83 53.193 31.936 -15.373 1.00 0.00 N
|
| 649 |
+
ATOM 648 OD1 ASN A 83 53.252 32.285 -13.153 1.00 0.00 O
|
| 650 |
+
ATOM 649 N ALA A 84 55.952 33.104 -11.689 1.00 0.00 N
|
| 651 |
+
ATOM 650 CA ALA A 84 55.878 33.955 -10.505 1.00 0.00 C
|
| 652 |
+
ATOM 651 C ALA A 84 54.431 34.166 -10.069 1.00 0.00 C
|
| 653 |
+
ATOM 652 CB ALA A 84 56.551 35.299 -10.773 1.00 0.00 C
|
| 654 |
+
ATOM 653 O ALA A 84 54.107 34.037 -8.886 1.00 0.00 O
|
| 655 |
+
ATOM 654 N CYS A 85 53.621 34.536 -11.002 1.00 0.00 N
|
| 656 |
+
ATOM 655 CA CYS A 85 52.209 34.728 -10.688 1.00 0.00 C
|
| 657 |
+
ATOM 656 C CYS A 85 51.580 33.432 -10.190 1.00 0.00 C
|
| 658 |
+
ATOM 657 CB CYS A 85 51.451 35.234 -11.915 1.00 0.00 C
|
| 659 |
+
ATOM 658 O CYS A 85 50.978 33.402 -9.115 1.00 0.00 O
|
| 660 |
+
ATOM 659 SG CYS A 85 49.671 35.402 -11.653 1.00 0.00 S
|
| 661 |
+
ATOM 660 N ALA A 86 51.716 32.341 -10.912 1.00 0.00 N
|
| 662 |
+
ATOM 661 CA ALA A 86 51.145 31.042 -10.560 1.00 0.00 C
|
| 663 |
+
ATOM 662 C ALA A 86 51.656 30.570 -9.202 1.00 0.00 C
|
| 664 |
+
ATOM 663 CB ALA A 86 51.469 30.010 -11.636 1.00 0.00 C
|
| 665 |
+
ATOM 664 O ALA A 86 50.891 30.034 -8.396 1.00 0.00 O
|
| 666 |
+
ATOM 665 N ALA A 87 52.954 30.777 -8.967 1.00 0.00 N
|
| 667 |
+
ATOM 666 CA ALA A 87 53.542 30.375 -7.692 1.00 0.00 C
|
| 668 |
+
ATOM 667 C ALA A 87 52.921 31.150 -6.533 1.00 0.00 C
|
| 669 |
+
ATOM 668 CB ALA A 87 55.054 30.579 -7.715 1.00 0.00 C
|
| 670 |
+
ATOM 669 O ALA A 87 52.618 30.575 -5.485 1.00 0.00 O
|
| 671 |
+
ATOM 670 N SER A 88 52.748 32.461 -6.696 1.00 0.00 N
|
| 672 |
+
ATOM 671 CA SER A 88 52.169 33.306 -5.658 1.00 0.00 C
|
| 673 |
+
ATOM 672 C SER A 88 50.723 32.914 -5.370 1.00 0.00 C
|
| 674 |
+
ATOM 673 CB SER A 88 52.236 34.778 -6.065 1.00 0.00 C
|
| 675 |
+
ATOM 674 O SER A 88 50.330 32.780 -4.209 1.00 0.00 O
|
| 676 |
+
ATOM 675 OG SER A 88 51.798 35.613 -5.007 1.00 0.00 O
|
| 677 |
+
ATOM 676 N VAL A 89 49.944 32.652 -6.456 1.00 0.00 N
|
| 678 |
+
ATOM 677 CA VAL A 89 48.535 32.314 -6.285 1.00 0.00 C
|
| 679 |
+
ATOM 678 C VAL A 89 48.407 30.920 -5.675 1.00 0.00 C
|
| 680 |
+
ATOM 679 CB VAL A 89 47.769 32.379 -7.626 1.00 0.00 C
|
| 681 |
+
ATOM 680 O VAL A 89 47.573 30.694 -4.794 1.00 0.00 O
|
| 682 |
+
ATOM 681 CG1 VAL A 89 46.311 31.967 -7.436 1.00 0.00 C
|
| 683 |
+
ATOM 682 CG2 VAL A 89 47.858 33.784 -8.222 1.00 0.00 C
|
| 684 |
+
ATOM 683 N CYS A 90 49.285 29.972 -6.155 1.00 0.00 N
|
| 685 |
+
ATOM 684 CA CYS A 90 49.308 28.639 -5.562 1.00 0.00 C
|
| 686 |
+
ATOM 685 C CYS A 90 49.578 28.714 -4.064 1.00 0.00 C
|
| 687 |
+
ATOM 686 CB CYS A 90 50.369 27.771 -6.237 1.00 0.00 C
|
| 688 |
+
ATOM 687 O CYS A 90 48.896 28.059 -3.273 1.00 0.00 O
|
| 689 |
+
ATOM 688 SG CYS A 90 50.272 26.024 -5.788 1.00 0.00 S
|
| 690 |
+
ATOM 689 N ASP A 91 50.544 29.533 -3.643 1.00 0.00 N
|
| 691 |
+
ATOM 690 CA ASP A 91 50.909 29.636 -2.234 1.00 0.00 C
|
| 692 |
+
ATOM 691 C ASP A 91 49.790 30.288 -1.423 1.00 0.00 C
|
| 693 |
+
ATOM 692 CB ASP A 91 52.207 30.429 -2.071 1.00 0.00 C
|
| 694 |
+
ATOM 693 O ASP A 91 49.523 29.886 -0.289 1.00 0.00 O
|
| 695 |
+
ATOM 694 CG ASP A 91 52.865 30.219 -0.718 1.00 0.00 C
|
| 696 |
+
ATOM 695 OD1 ASP A 91 52.912 29.066 -0.236 1.00 0.00 O
|
| 697 |
+
ATOM 696 OD2 ASP A 91 53.338 31.214 -0.130 1.00 0.00 O
|
| 698 |
+
ATOM 697 N CYS A 92 49.149 31.272 -1.998 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA CYS A 92 48.007 31.884 -1.330 1.00 0.00 C
|
| 700 |
+
ATOM 699 C CYS A 92 46.927 30.848 -1.038 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB CYS A 92 47.427 33.011 -2.184 1.00 0.00 C
|
| 702 |
+
ATOM 701 O CYS A 92 46.415 30.777 0.081 1.00 0.00 O
|
| 703 |
+
ATOM 702 SG CYS A 92 48.481 34.475 -2.268 1.00 0.00 S
|
| 704 |
+
ATOM 703 N ASP A 93 46.618 30.048 -1.998 1.00 0.00 N
|
| 705 |
+
ATOM 704 CA ASP A 93 45.556 29.053 -1.885 1.00 0.00 C
|
| 706 |
+
ATOM 705 C ASP A 93 45.958 27.926 -0.938 1.00 0.00 C
|
| 707 |
+
ATOM 706 CB ASP A 93 45.206 28.483 -3.262 1.00 0.00 C
|
| 708 |
+
ATOM 707 O ASP A 93 45.150 27.472 -0.125 1.00 0.00 O
|
| 709 |
+
ATOM 708 CG ASP A 93 44.441 29.463 -4.133 1.00 0.00 C
|
| 710 |
+
ATOM 709 OD1 ASP A 93 44.066 30.551 -3.642 1.00 0.00 O
|
| 711 |
+
ATOM 710 OD2 ASP A 93 44.205 29.144 -5.318 1.00 0.00 O
|
| 712 |
+
ATOM 711 N ARG A 94 47.167 27.480 -1.094 1.00 0.00 N
|
| 713 |
+
ATOM 712 CA ARG A 94 47.691 26.441 -0.214 1.00 0.00 C
|
| 714 |
+
ATOM 713 C ARG A 94 47.613 26.869 1.247 1.00 0.00 C
|
| 715 |
+
ATOM 714 CB ARG A 94 49.137 26.101 -0.584 1.00 0.00 C
|
| 716 |
+
ATOM 715 O ARG A 94 47.093 26.134 2.089 1.00 0.00 O
|
| 717 |
+
ATOM 716 CG ARG A 94 49.769 25.044 0.307 1.00 0.00 C
|
| 718 |
+
ATOM 717 CD ARG A 94 51.229 24.804 -0.052 1.00 0.00 C
|
| 719 |
+
ATOM 718 NE ARG A 94 52.078 25.916 0.367 1.00 0.00 N
|
| 720 |
+
ATOM 719 NH1 ARG A 94 52.292 25.200 2.552 1.00 0.00 N
|
| 721 |
+
ATOM 720 NH2 ARG A 94 53.325 27.127 1.866 1.00 0.00 N
|
| 722 |
+
ATOM 721 CZ ARG A 94 52.563 26.078 1.595 1.00 0.00 C
|
| 723 |
+
ATOM 722 N LEU A 95 48.064 28.095 1.578 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA LEU A 95 48.058 28.599 2.947 1.00 0.00 C
|
| 725 |
+
ATOM 724 C LEU A 95 46.631 28.775 3.455 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB LEU A 95 48.810 29.930 3.031 1.00 0.00 C
|
| 727 |
+
ATOM 726 O LEU A 95 46.342 28.482 4.619 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG LEU A 95 50.331 29.861 2.877 1.00 0.00 C
|
| 729 |
+
ATOM 728 CD1 LEU A 95 50.920 31.265 2.808 1.00 0.00 C
|
| 730 |
+
ATOM 729 CD2 LEU A 95 50.950 29.071 4.027 1.00 0.00 C
|
| 731 |
+
ATOM 730 N ALA A 96 45.779 29.188 2.583 1.00 0.00 N
|
| 732 |
+
ATOM 731 CA ALA A 96 44.385 29.350 2.990 1.00 0.00 C
|
| 733 |
+
ATOM 732 C ALA A 96 43.746 28.001 3.305 1.00 0.00 C
|
| 734 |
+
ATOM 733 CB ALA A 96 43.593 30.069 1.901 1.00 0.00 C
|
| 735 |
+
ATOM 734 O ALA A 96 43.052 27.856 4.314 1.00 0.00 O
|
| 736 |
+
ATOM 735 N ALA A 97 43.958 27.002 2.444 1.00 0.00 N
|
| 737 |
+
ATOM 736 CA ALA A 97 43.378 25.676 2.649 1.00 0.00 C
|
| 738 |
+
ATOM 737 C ALA A 97 43.862 25.062 3.958 1.00 0.00 C
|
| 739 |
+
ATOM 738 CB ALA A 97 43.718 24.761 1.476 1.00 0.00 C
|
| 740 |
+
ATOM 739 O ALA A 97 43.078 24.461 4.697 1.00 0.00 O
|
| 741 |
+
ATOM 740 N ILE A 98 45.153 25.221 4.277 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA ILE A 98 45.730 24.728 5.524 1.00 0.00 C
|
| 743 |
+
ATOM 742 C ILE A 98 45.125 25.481 6.706 1.00 0.00 C
|
| 744 |
+
ATOM 743 CB ILE A 98 47.269 24.869 5.529 1.00 0.00 C
|
| 745 |
+
ATOM 744 O ILE A 98 44.799 24.880 7.732 1.00 0.00 O
|
| 746 |
+
ATOM 745 CG1 ILE A 98 47.897 23.903 4.518 1.00 0.00 C
|
| 747 |
+
ATOM 746 CG2 ILE A 98 47.828 24.631 6.935 1.00 0.00 C
|
| 748 |
+
ATOM 747 CD1 ILE A 98 49.366 24.177 4.230 1.00 0.00 C
|
| 749 |
+
ATOM 748 N CYS A 99 44.924 26.767 6.550 1.00 0.00 N
|
| 750 |
+
ATOM 749 CA CYS A 99 44.316 27.584 7.595 1.00 0.00 C
|
| 751 |
+
ATOM 750 C CYS A 99 42.885 27.138 7.872 1.00 0.00 C
|
| 752 |
+
ATOM 751 CB CYS A 99 44.333 29.060 7.199 1.00 0.00 C
|
| 753 |
+
ATOM 752 O CYS A 99 42.485 27.005 9.030 1.00 0.00 O
|
| 754 |
+
ATOM 753 SG CYS A 99 43.741 30.169 8.496 1.00 0.00 S
|
| 755 |
+
ATOM 754 N PHE A 100 42.109 26.865 6.823 1.00 0.00 N
|
| 756 |
+
ATOM 755 CA PHE A 100 40.741 26.383 6.964 1.00 0.00 C
|
| 757 |
+
ATOM 756 C PHE A 100 40.705 25.078 7.751 1.00 0.00 C
|
| 758 |
+
ATOM 757 CB PHE A 100 40.094 26.184 5.589 1.00 0.00 C
|
| 759 |
+
ATOM 758 O PHE A 100 39.833 24.882 8.600 1.00 0.00 O
|
| 760 |
+
ATOM 759 CG PHE A 100 39.796 27.470 4.867 1.00 0.00 C
|
| 761 |
+
ATOM 760 CD1 PHE A 100 40.177 28.691 5.409 1.00 0.00 C
|
| 762 |
+
ATOM 761 CD2 PHE A 100 39.133 27.457 3.647 1.00 0.00 C
|
| 763 |
+
ATOM 762 CE1 PHE A 100 39.903 29.883 4.742 1.00 0.00 C
|
| 764 |
+
ATOM 763 CE2 PHE A 100 38.855 28.643 2.975 1.00 0.00 C
|
| 765 |
+
ATOM 764 CZ PHE A 100 39.240 29.856 3.525 1.00 0.00 C
|
| 766 |
+
ATOM 765 N ALA A 101 41.658 24.216 7.447 1.00 0.00 N
|
| 767 |
+
ATOM 766 CA ALA A 101 41.718 22.917 8.112 1.00 0.00 C
|
| 768 |
+
ATOM 767 C ALA A 101 42.025 23.077 9.599 1.00 0.00 C
|
| 769 |
+
ATOM 768 CB ALA A 101 42.764 22.026 7.448 1.00 0.00 C
|
| 770 |
+
ATOM 769 O ALA A 101 41.634 22.237 10.413 1.00 0.00 O
|
| 771 |
+
ATOM 770 N GLY A 102 42.662 24.175 9.961 1.00 0.00 N
|
| 772 |
+
ATOM 771 CA GLY A 102 43.090 24.372 11.337 1.00 0.00 C
|
| 773 |
+
ATOM 772 C GLY A 102 42.164 25.277 12.126 1.00 0.00 C
|
| 774 |
+
ATOM 773 O GLY A 102 42.427 25.580 13.292 1.00 0.00 O
|
| 775 |
+
ATOM 774 N ALA A 103 41.122 25.779 11.527 1.00 0.00 N
|
| 776 |
+
ATOM 775 CA ALA A 103 40.211 26.705 12.194 1.00 0.00 C
|
| 777 |
+
ATOM 776 C ALA A 103 38.843 26.066 12.413 1.00 0.00 C
|
| 778 |
+
ATOM 777 CB ALA A 103 40.070 27.991 11.382 1.00 0.00 C
|
| 779 |
+
ATOM 778 O ALA A 103 38.307 25.408 11.517 1.00 0.00 O
|
| 780 |
+
ATOM 779 N PRO A 104 38.344 26.233 13.597 1.00 0.00 N
|
| 781 |
+
ATOM 780 CA PRO A 104 37.000 25.692 13.815 1.00 0.00 C
|
| 782 |
+
ATOM 781 C PRO A 104 35.942 26.374 12.949 1.00 0.00 C
|
| 783 |
+
ATOM 782 CB PRO A 104 36.748 25.964 15.300 1.00 0.00 C
|
| 784 |
+
ATOM 783 O PRO A 104 36.008 27.584 12.724 1.00 0.00 O
|
| 785 |
+
ATOM 784 CG PRO A 104 37.645 27.110 15.637 1.00 0.00 C
|
| 786 |
+
ATOM 785 CD PRO A 104 38.829 27.077 14.712 1.00 0.00 C
|
| 787 |
+
ATOM 786 N TYR A 105 35.044 25.566 12.488 1.00 0.00 N
|
| 788 |
+
ATOM 787 CA TYR A 105 33.894 26.076 11.749 1.00 0.00 C
|
| 789 |
+
ATOM 788 C TYR A 105 32.742 26.403 12.690 1.00 0.00 C
|
| 790 |
+
ATOM 789 CB TYR A 105 33.438 25.061 10.697 1.00 0.00 C
|
| 791 |
+
ATOM 790 O TYR A 105 32.382 25.591 13.546 1.00 0.00 O
|
| 792 |
+
ATOM 791 CG TYR A 105 32.357 25.582 9.781 1.00 0.00 C
|
| 793 |
+
ATOM 792 CD1 TYR A 105 32.672 26.118 8.533 1.00 0.00 C
|
| 794 |
+
ATOM 793 CD2 TYR A 105 31.020 25.539 10.160 1.00 0.00 C
|
| 795 |
+
ATOM 794 CE1 TYR A 105 31.679 26.600 7.687 1.00 0.00 C
|
| 796 |
+
ATOM 795 CE2 TYR A 105 30.019 26.019 9.321 1.00 0.00 C
|
| 797 |
+
ATOM 796 OH TYR A 105 29.371 27.022 7.253 1.00 0.00 O
|
| 798 |
+
ATOM 797 CZ TYR A 105 30.358 26.546 8.088 1.00 0.00 C
|
| 799 |
+
ATOM 798 N ASN A 106 32.125 27.546 12.574 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA ASN A 106 30.963 28.008 13.327 1.00 0.00 C
|
| 801 |
+
ATOM 800 C ASN A 106 29.758 28.234 12.417 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB ASN A 106 31.296 29.289 14.095 1.00 0.00 C
|
| 803 |
+
ATOM 802 O ASN A 106 29.739 29.182 11.629 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG ASN A 106 30.168 29.735 15.004 1.00 0.00 C
|
| 805 |
+
ATOM 804 ND2 ASN A 106 30.453 30.694 15.877 1.00 0.00 N
|
| 806 |
+
ATOM 805 OD1 ASN A 106 29.050 29.220 14.924 1.00 0.00 O
|
| 807 |
+
ATOM 806 N ASP A 107 28.745 27.410 12.562 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA ASP A 107 27.558 27.492 11.718 1.00 0.00 C
|
| 809 |
+
ATOM 808 C ASP A 107 26.895 28.862 11.834 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB ASP A 107 26.560 26.391 12.085 1.00 0.00 C
|
| 811 |
+
ATOM 810 O ASP A 107 26.232 29.319 10.900 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG ASP A 107 26.984 25.018 11.595 1.00 0.00 C
|
| 813 |
+
ATOM 812 OD1 ASP A 107 27.715 24.930 10.585 1.00 0.00 O
|
| 814 |
+
ATOM 813 OD2 ASP A 107 26.580 24.016 12.223 1.00 0.00 O
|
| 815 |
+
ATOM 814 N ASP A 108 27.079 29.525 12.966 1.00 0.00 N
|
| 816 |
+
ATOM 815 CA ASP A 108 26.458 30.824 13.207 1.00 0.00 C
|
| 817 |
+
ATOM 816 C ASP A 108 27.080 31.903 12.322 1.00 0.00 C
|
| 818 |
+
ATOM 817 CB ASP A 108 26.584 31.215 14.681 1.00 0.00 C
|
| 819 |
+
ATOM 818 O ASP A 108 26.509 32.983 12.159 1.00 0.00 O
|
| 820 |
+
ATOM 819 CG ASP A 108 25.729 30.357 15.597 1.00 0.00 C
|
| 821 |
+
ATOM 820 OD1 ASP A 108 24.742 29.754 15.123 1.00 0.00 O
|
| 822 |
+
ATOM 821 OD2 ASP A 108 26.043 30.287 16.806 1.00 0.00 O
|
| 823 |
+
ATOM 822 N ASN A 109 28.204 31.595 11.772 1.00 0.00 N
|
| 824 |
+
ATOM 823 CA ASN A 109 28.912 32.593 10.977 1.00 0.00 C
|
| 825 |
+
ATOM 824 C ASN A 109 28.740 32.346 9.481 1.00 0.00 C
|
| 826 |
+
ATOM 825 CB ASN A 109 30.398 32.615 11.344 1.00 0.00 C
|
| 827 |
+
ATOM 826 O ASN A 109 29.351 33.030 8.659 1.00 0.00 O
|
| 828 |
+
ATOM 827 CG ASN A 109 30.652 33.203 12.718 1.00 0.00 C
|
| 829 |
+
ATOM 828 ND2 ASN A 109 31.755 32.804 13.339 1.00 0.00 N
|
| 830 |
+
ATOM 829 OD1 ASN A 109 29.862 34.008 13.218 1.00 0.00 O
|
| 831 |
+
ATOM 830 N TYR A 110 27.954 31.343 9.165 1.00 0.00 N
|
| 832 |
+
ATOM 831 CA TYR A 110 27.627 31.072 7.769 1.00 0.00 C
|
| 833 |
+
ATOM 832 C TYR A 110 26.461 31.936 7.305 1.00 0.00 C
|
| 834 |
+
ATOM 833 CB TYR A 110 27.290 29.591 7.574 1.00 0.00 C
|
| 835 |
+
ATOM 834 O TYR A 110 25.435 32.022 7.984 1.00 0.00 O
|
| 836 |
+
ATOM 835 CG TYR A 110 26.913 29.237 6.156 1.00 0.00 C
|
| 837 |
+
ATOM 836 CD1 TYR A 110 27.889 29.070 5.176 1.00 0.00 C
|
| 838 |
+
ATOM 837 CD2 TYR A 110 25.581 29.068 5.793 1.00 0.00 C
|
| 839 |
+
ATOM 838 CE1 TYR A 110 27.546 28.745 3.868 1.00 0.00 C
|
| 840 |
+
ATOM 839 CE2 TYR A 110 25.226 28.743 4.488 1.00 0.00 C
|
| 841 |
+
ATOM 840 OH TYR A 110 25.869 28.262 2.241 1.00 0.00 O
|
| 842 |
+
ATOM 841 CZ TYR A 110 26.215 28.583 3.534 1.00 0.00 C
|
| 843 |
+
ATOM 842 N ASN A 111 26.606 32.500 6.151 1.00 0.00 N
|
| 844 |
+
ATOM 843 CA ASN A 111 25.548 33.276 5.513 1.00 0.00 C
|
| 845 |
+
ATOM 844 C ASN A 111 25.004 34.355 6.445 1.00 0.00 C
|
| 846 |
+
ATOM 845 CB ASN A 111 24.418 32.358 5.045 1.00 0.00 C
|
| 847 |
+
ATOM 846 O ASN A 111 23.790 34.477 6.617 1.00 0.00 O
|
| 848 |
+
ATOM 847 CG ASN A 111 23.511 33.021 4.025 1.00 0.00 C
|
| 849 |
+
ATOM 848 ND2 ASN A 111 22.275 32.544 3.933 1.00 0.00 N
|
| 850 |
+
ATOM 849 OD1 ASN A 111 23.919 33.952 3.327 1.00 0.00 O
|
| 851 |
+
ATOM 850 N ILE A 112 25.982 35.144 7.114 1.00 0.00 N
|
| 852 |
+
ATOM 851 CA ILE A 112 25.599 36.184 8.062 1.00 0.00 C
|
| 853 |
+
ATOM 852 C ILE A 112 25.186 37.445 7.307 1.00 0.00 C
|
| 854 |
+
ATOM 853 CB ILE A 112 26.745 36.500 9.049 1.00 0.00 C
|
| 855 |
+
ATOM 854 O ILE A 112 25.445 37.571 6.108 1.00 0.00 O
|
| 856 |
+
ATOM 855 CG1 ILE A 112 27.961 37.051 8.295 1.00 0.00 C
|
| 857 |
+
ATOM 856 CG2 ILE A 112 27.119 35.255 9.859 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD1 ILE A 112 29.090 37.522 9.201 1.00 0.00 C
|
| 859 |
+
ATOM 858 N ASP A 113 24.394 38.245 8.003 1.00 0.00 N
|
| 860 |
+
ATOM 859 CA ASP A 113 24.070 39.565 7.467 1.00 0.00 C
|
| 861 |
+
ATOM 860 C ASP A 113 25.313 40.447 7.389 1.00 0.00 C
|
| 862 |
+
ATOM 861 CB ASP A 113 22.998 40.242 8.324 1.00 0.00 C
|
| 863 |
+
ATOM 862 O ASP A 113 25.766 40.984 8.402 1.00 0.00 O
|
| 864 |
+
ATOM 863 CG ASP A 113 22.512 41.556 7.737 1.00 0.00 C
|
| 865 |
+
ATOM 864 OD1 ASP A 113 23.221 42.145 6.891 1.00 0.00 O
|
| 866 |
+
ATOM 865 OD2 ASP A 113 21.414 42.008 8.125 1.00 0.00 O
|
| 867 |
+
ATOM 866 N LEU A 114 25.797 40.598 6.249 1.00 0.00 N
|
| 868 |
+
ATOM 867 CA LEU A 114 27.060 41.304 6.065 1.00 0.00 C
|
| 869 |
+
ATOM 868 C LEU A 114 26.936 42.762 6.493 1.00 0.00 C
|
| 870 |
+
ATOM 869 CB LEU A 114 27.510 41.225 4.603 1.00 0.00 C
|
| 871 |
+
ATOM 870 O LEU A 114 27.861 43.319 7.089 1.00 0.00 O
|
| 872 |
+
ATOM 871 CG LEU A 114 27.864 39.833 4.077 1.00 0.00 C
|
| 873 |
+
ATOM 872 CD1 LEU A 114 28.261 39.907 2.607 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD2 LEU A 114 28.985 39.216 4.908 1.00 0.00 C
|
| 875 |
+
ATOM 874 N LYS A 115 25.830 43.362 6.131 1.00 0.00 N
|
| 876 |
+
ATOM 875 CA LYS A 115 25.627 44.765 6.478 1.00 0.00 C
|
| 877 |
+
ATOM 876 C LYS A 115 25.621 44.961 7.992 1.00 0.00 C
|
| 878 |
+
ATOM 877 CB LYS A 115 24.319 45.283 5.878 1.00 0.00 C
|
| 879 |
+
ATOM 878 O LYS A 115 26.168 45.944 8.498 1.00 0.00 O
|
| 880 |
+
ATOM 879 CG LYS A 115 24.145 46.791 5.979 1.00 0.00 C
|
| 881 |
+
ATOM 880 CD LYS A 115 22.883 47.258 5.266 1.00 0.00 C
|
| 882 |
+
ATOM 881 CE LYS A 115 22.687 48.761 5.401 1.00 0.00 C
|
| 883 |
+
ATOM 882 NZ LYS A 115 21.462 49.227 4.684 1.00 0.00 N
|
| 884 |
+
ATOM 883 N ALA A 116 25.052 44.006 8.643 1.00 0.00 N
|
| 885 |
+
ATOM 884 CA ALA A 116 24.919 44.120 10.093 1.00 0.00 C
|
| 886 |
+
ATOM 885 C ALA A 116 26.210 43.713 10.796 1.00 0.00 C
|
| 887 |
+
ATOM 886 CB ALA A 116 23.755 43.265 10.589 1.00 0.00 C
|
| 888 |
+
ATOM 887 O ALA A 116 26.569 44.283 11.828 1.00 0.00 O
|
| 889 |
+
ATOM 888 N ARG A 117 26.993 42.785 10.199 1.00 0.00 N
|
| 890 |
+
ATOM 889 CA ARG A 117 28.080 42.192 10.971 1.00 0.00 C
|
| 891 |
+
ATOM 890 C ARG A 117 29.436 42.672 10.467 1.00 0.00 C
|
| 892 |
+
ATOM 891 CB ARG A 117 28.009 40.664 10.914 1.00 0.00 C
|
| 893 |
+
ATOM 892 O ARG A 117 30.439 42.575 11.176 1.00 0.00 O
|
| 894 |
+
ATOM 893 CG ARG A 117 26.748 40.082 11.533 1.00 0.00 C
|
| 895 |
+
ATOM 894 CD ARG A 117 26.721 40.272 13.043 1.00 0.00 C
|
| 896 |
+
ATOM 895 NE ARG A 117 27.811 39.553 13.696 1.00 0.00 N
|
| 897 |
+
ATOM 896 NH1 ARG A 117 26.435 38.177 14.940 1.00 0.00 N
|
| 898 |
+
ATOM 897 NH2 ARG A 117 28.714 37.989 15.114 1.00 0.00 N
|
| 899 |
+
ATOM 898 CZ ARG A 117 27.651 38.574 14.581 1.00 0.00 C
|
| 900 |
+
ATOM 899 N CYS A 118 29.589 43.097 9.168 1.00 0.00 N
|
| 901 |
+
ATOM 900 CA CYS A 118 30.906 43.274 8.565 1.00 0.00 C
|
| 902 |
+
ATOM 901 C CYS A 118 31.155 44.737 8.220 1.00 0.00 C
|
| 903 |
+
ATOM 902 CB CYS A 118 31.040 42.413 7.309 1.00 0.00 C
|
| 904 |
+
ATOM 903 O CYS A 118 32.126 45.060 7.532 1.00 0.00 O
|
| 905 |
+
ATOM 904 SG CYS A 118 30.810 40.647 7.609 1.00 0.00 S
|
| 906 |
+
ATOM 905 N ASN A 119 30.423 45.658 8.877 1.00 0.00 N
|
| 907 |
+
ATOM 906 CA ASN A 119 30.674 47.084 8.695 1.00 0.00 C
|
| 908 |
+
ATOM 907 C ASN A 119 31.534 47.650 9.821 1.00 0.00 C
|
| 909 |
+
ATOM 908 CB ASN A 119 29.355 47.853 8.595 1.00 0.00 C
|
| 910 |
+
ATOM 909 O ASN A 119 31.465 47.180 10.958 1.00 0.00 O
|
| 911 |
+
ATOM 910 CG ASN A 119 28.612 47.576 7.303 1.00 0.00 C
|
| 912 |
+
ATOM 911 ND2 ASN A 119 27.291 47.692 7.342 1.00 0.00 N
|
| 913 |
+
ATOM 912 OD1 ASN A 119 29.223 47.258 6.279 1.00 0.00 O
|
| 914 |
+
ATOM 913 OXT ASN A 119 31.972 48.431 9.009 1.00 0.00 O
|
| 915 |
+
TER 914 ASN A 119
|
| 916 |
+
CONECT 96 563
|
| 917 |
+
CONECT 213 904
|
| 918 |
+
CONECT 231 338
|
| 919 |
+
CONECT 332 753
|
| 920 |
+
CONECT 338 231
|
| 921 |
+
CONECT 386 702
|
| 922 |
+
CONECT 461 659
|
| 923 |
+
CONECT 563 96
|
| 924 |
+
CONECT 611 688
|
| 925 |
+
CONECT 659 461
|
| 926 |
+
CONECT 688 611
|
| 927 |
+
CONECT 702 386
|
| 928 |
+
CONECT 753 332
|
| 929 |
+
CONECT 904 213
|
| 930 |
+
END
|
1zm6/1zm6_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b5j/2b5j_ligand.mol2
ADDED
|
@@ -0,0 +1,95 @@
|
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|
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:53 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2b5j_ligand
|
| 7 |
+
39 40 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O11 143.9380 -26.8740 74.2660 O.3 1 3AC -0.2563
|
| 14 |
+
2 C11 142.9420 -26.9140 73.2820 C.ar 1 3AC 0.1337
|
| 15 |
+
3 C12 143.1970 -26.3650 72.0000 C.ar 1 3AC 0.0829
|
| 16 |
+
4 I12 144.9900 -25.5300 71.5430 I 1 3AC -0.0620
|
| 17 |
+
5 C13 142.2060 -26.4060 71.0180 C.ar 1 3AC 0.1470
|
| 18 |
+
6 O13 142.4540 -25.8640 69.7600 O.3 1 3AC -0.3213
|
| 19 |
+
7 N14 141.0010 -26.9680 71.2860 N.ar 1 3AC -0.2943
|
| 20 |
+
8 C15 140.6990 -27.5170 72.5000 C.ar 1 3AC 0.0082
|
| 21 |
+
9 C51 139.3210 -28.1240 72.6840 C.3 1 3AC -0.0230
|
| 22 |
+
10 C16 141.6590 -27.5070 73.5590 C.ar 1 3AC 0.0098
|
| 23 |
+
11 C61 141.3260 -28.1240 74.9490 C.3 1 3AC -0.0245
|
| 24 |
+
12 C62 142.1940 -29.3710 75.2500 C.3 1 3AC -0.0582
|
| 25 |
+
13 C21 143.9300 -25.9070 75.3140 C.ar 1 3AC 0.1113
|
| 26 |
+
14 C22 142.9310 -24.8830 75.4700 C.ar 1 3AC -0.0349
|
| 27 |
+
15 C23 143.0000 -23.9680 76.5600 C.ar 1 3AC -0.0760
|
| 28 |
+
16 C24 144.0660 -24.0720 77.5080 C.ar 1 3AC -0.0705
|
| 29 |
+
17 C25 145.0610 -25.0890 77.3550 C.ar 1 3AC -0.0487
|
| 30 |
+
18 C26 144.9820 -25.9880 76.2660 C.ar 1 3AC -0.0270
|
| 31 |
+
19 C27 146.2160 -25.2190 78.3500 C.3 1 3AC 0.0023
|
| 32 |
+
20 C28 145.8820 -26.1070 79.5040 C.3 1 3AC 0.0820
|
| 33 |
+
21 N29 147.1000 -25.7440 81.7860 N.1 1 3AC -0.3034
|
| 34 |
+
22 C29 146.5620 -25.9040 80.7650 C.1 1 3AC 0.0918
|
| 35 |
+
23 H1 143.3366 -25.5134 69.7359 H 1 3AC 0.2518
|
| 36 |
+
24 H2 139.2291 -28.5221 73.7053 H 1 3AC 0.0403
|
| 37 |
+
25 H3 139.1794 -28.9389 71.9588 H 1 3AC 0.0403
|
| 38 |
+
26 H4 138.5552 -27.3512 72.5214 H 1 3AC 0.0403
|
| 39 |
+
27 H5 140.2658 -28.4168 74.9634 H 1 3AC 0.0381
|
| 40 |
+
28 H6 141.5082 -27.3677 75.7267 H 1 3AC 0.0381
|
| 41 |
+
29 H7 141.9270 -29.7737 76.2382 H 1 3AC 0.0247
|
| 42 |
+
30 H8 143.2569 -29.0879 75.2445 H 1 3AC 0.0247
|
| 43 |
+
31 H9 142.0145 -30.1370 74.4812 H 1 3AC 0.0247
|
| 44 |
+
32 H10 142.1209 -24.8073 74.7537 H 1 3AC 0.0498
|
| 45 |
+
33 H11 142.2473 -23.1958 76.6704 H 1 3AC 0.0574
|
| 46 |
+
34 H12 144.1201 -23.3811 78.3415 H 1 3AC 0.0471
|
| 47 |
+
35 H13 145.7399 -26.7550 76.1552 H 1 3AC 0.0490
|
| 48 |
+
36 H14 146.4637 -24.2188 78.7351 H 1 3AC 0.0445
|
| 49 |
+
37 H15 147.0881 -25.6362 77.8252 H 1 3AC 0.0445
|
| 50 |
+
38 H16 146.0914 -27.1395 79.1875 H 1 3AC 0.0579
|
| 51 |
+
39 H17 144.8050 -25.9938 79.6967 H 1 3AC 0.0579
|
| 52 |
+
@<TRIPOS>BOND
|
| 53 |
+
1 1 2 1
|
| 54 |
+
2 1 13 1
|
| 55 |
+
3 2 3 ar
|
| 56 |
+
4 2 10 ar
|
| 57 |
+
5 3 4 1
|
| 58 |
+
6 3 5 ar
|
| 59 |
+
7 5 6 1
|
| 60 |
+
8 5 7 ar
|
| 61 |
+
9 7 8 ar
|
| 62 |
+
10 8 9 1
|
| 63 |
+
11 8 10 ar
|
| 64 |
+
12 10 11 1
|
| 65 |
+
13 11 12 1
|
| 66 |
+
14 13 14 ar
|
| 67 |
+
15 13 18 ar
|
| 68 |
+
16 14 15 ar
|
| 69 |
+
17 15 16 ar
|
| 70 |
+
18 16 17 ar
|
| 71 |
+
19 17 18 ar
|
| 72 |
+
20 17 19 1
|
| 73 |
+
21 19 20 1
|
| 74 |
+
22 20 22 1
|
| 75 |
+
23 22 21 3
|
| 76 |
+
24 6 23 1
|
| 77 |
+
25 9 24 1
|
| 78 |
+
26 9 25 1
|
| 79 |
+
27 9 26 1
|
| 80 |
+
28 11 27 1
|
| 81 |
+
29 11 28 1
|
| 82 |
+
30 12 29 1
|
| 83 |
+
31 12 30 1
|
| 84 |
+
32 12 31 1
|
| 85 |
+
33 14 32 1
|
| 86 |
+
34 15 33 1
|
| 87 |
+
35 16 34 1
|
| 88 |
+
36 18 35 1
|
| 89 |
+
37 19 36 1
|
| 90 |
+
38 19 37 1
|
| 91 |
+
39 20 38 1
|
| 92 |
+
40 20 39 1
|
| 93 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 94 |
+
1 3AC 1
|
| 95 |
+
|
2b5j/2b5j_ligand.sdf
ADDED
|
@@ -0,0 +1,85 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2b5j_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
39 40 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
143.9380 -26.8740 74.2660 O 0 0 0 0 0
|
| 6 |
+
142.9420 -26.9140 73.2820 C 0 0 0 0 0
|
| 7 |
+
143.1970 -26.3650 72.0000 C 0 0 0 0 0
|
| 8 |
+
144.9900 -25.5300 71.5430 I 0 0 0 0 0
|
| 9 |
+
142.2060 -26.4060 71.0180 C 0 0 0 0 0
|
| 10 |
+
142.4540 -25.8640 69.7600 O 0 0 0 0 0
|
| 11 |
+
141.0010 -26.9680 71.2860 N 0 0 0 0 0
|
| 12 |
+
140.6990 -27.5170 72.5000 C 0 0 0 0 0
|
| 13 |
+
139.3210 -28.1240 72.6840 C 0 0 0 0 0
|
| 14 |
+
141.6590 -27.5070 73.5590 C 0 0 0 0 0
|
| 15 |
+
141.3260 -28.1240 74.9490 C 0 0 0 0 0
|
| 16 |
+
142.1940 -29.3710 75.2500 C 0 0 0 0 0
|
| 17 |
+
143.9300 -25.9070 75.3140 C 0 0 0 0 0
|
| 18 |
+
142.9310 -24.8830 75.4700 C 0 0 0 0 0
|
| 19 |
+
143.0000 -23.9680 76.5600 C 0 0 0 0 0
|
| 20 |
+
144.0660 -24.0720 77.5080 C 0 0 0 0 0
|
| 21 |
+
145.0610 -25.0890 77.3550 C 0 0 0 0 0
|
| 22 |
+
144.9820 -25.9880 76.2660 C 0 0 0 0 0
|
| 23 |
+
146.2160 -25.2190 78.3500 C 0 0 0 0 0
|
| 24 |
+
145.8820 -26.1070 79.5040 C 0 0 0 0 0
|
| 25 |
+
147.1000 -25.7440 81.7860 N 0 0 0 0 0
|
| 26 |
+
146.5620 -25.9040 80.7650 C 0 0 0 0 0
|
| 27 |
+
141.6769 -25.9729 69.2070 H 0 0 0 0 0
|
| 28 |
+
138.5632 -27.3573 72.5226 H 0 0 0 0 0
|
| 29 |
+
139.1820 -28.9312 71.9648 H 0 0 0 0 0
|
| 30 |
+
139.2312 -28.5181 73.6963 H 0 0 0 0 0
|
| 31 |
+
140.2794 -28.4286 74.9460 H 0 0 0 0 0
|
| 32 |
+
141.5286 -27.3738 75.7134 H 0 0 0 0 0
|
| 33 |
+
142.0153 -30.1292 74.4875 H 0 0 0 0 0
|
| 34 |
+
143.2469 -29.0892 75.2442 H 0 0 0 0 0
|
| 35 |
+
141.9285 -29.7691 76.2293 H 0 0 0 0 0
|
| 36 |
+
142.1164 -24.8069 74.7498 H 0 0 0 0 0
|
| 37 |
+
142.2431 -23.1915 76.6710 H 0 0 0 0 0
|
| 38 |
+
144.1204 -23.3773 78.3462 H 0 0 0 0 0
|
| 39 |
+
145.7441 -26.7593 76.1546 H 0 0 0 0 0
|
| 40 |
+
146.4341 -24.2259 78.7428 H 0 0 0 0 0
|
| 41 |
+
147.0644 -25.6568 77.8241 H 0 0 0 0 0
|
| 42 |
+
146.1766 -27.1064 79.1838 H 0 0 0 0 0
|
| 43 |
+
144.8315 -25.9084 79.7163 H 0 0 0 0 0
|
| 44 |
+
1 2 1 0 0 0
|
| 45 |
+
1 13 1 0 0 0
|
| 46 |
+
2 3 4 0 0 0
|
| 47 |
+
2 10 4 0 0 0
|
| 48 |
+
3 4 1 0 0 0
|
| 49 |
+
3 5 4 0 0 0
|
| 50 |
+
5 6 1 0 0 0
|
| 51 |
+
5 7 4 0 0 0
|
| 52 |
+
7 8 4 0 0 0
|
| 53 |
+
8 9 1 0 0 0
|
| 54 |
+
8 10 4 0 0 0
|
| 55 |
+
10 11 1 0 0 0
|
| 56 |
+
11 12 1 0 0 0
|
| 57 |
+
13 14 4 0 0 0
|
| 58 |
+
13 18 4 0 0 0
|
| 59 |
+
14 15 4 0 0 0
|
| 60 |
+
15 16 4 0 0 0
|
| 61 |
+
16 17 4 0 0 0
|
| 62 |
+
17 18 4 0 0 0
|
| 63 |
+
17 19 1 0 0 0
|
| 64 |
+
19 20 1 0 0 0
|
| 65 |
+
20 22 1 0 0 0
|
| 66 |
+
22 21 3 0 0 0
|
| 67 |
+
6 23 1 0 0 0
|
| 68 |
+
9 24 1 0 0 0
|
| 69 |
+
9 25 1 0 0 0
|
| 70 |
+
9 26 1 0 0 0
|
| 71 |
+
11 27 1 0 0 0
|
| 72 |
+
11 28 1 0 0 0
|
| 73 |
+
12 29 1 0 0 0
|
| 74 |
+
12 30 1 0 0 0
|
| 75 |
+
12 31 1 0 0 0
|
| 76 |
+
14 32 1 0 0 0
|
| 77 |
+
15 33 1 0 0 0
|
| 78 |
+
16 34 1 0 0 0
|
| 79 |
+
18 35 1 0 0 0
|
| 80 |
+
19 36 1 0 0 0
|
| 81 |
+
19 37 1 0 0 0
|
| 82 |
+
20 38 1 0 0 0
|
| 83 |
+
20 39 1 0 0 0
|
| 84 |
+
M END
|
| 85 |
+
$$$$
|
2b5j/2b5j_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2b5j/2b5j_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2dwx/2dwx_ligand.mol2
ADDED
|
@@ -0,0 +1,254 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 21:12:56 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2dwx_ligand
|
| 7 |
+
118 120 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N -9.3890 -23.6380 132.6930 N.4 1 GLY 0.2357
|
| 14 |
+
2 CA -10.1580 -22.3680 132.5030 C.3 1 GLY 0.0545
|
| 15 |
+
3 C -9.9450 -21.8680 131.0920 C.2 1 GLY 0.2237
|
| 16 |
+
4 O -10.4720 -22.4570 130.1510 O.2 1 GLY -0.3910
|
| 17 |
+
5 N -9.1680 -20.7920 130.9580 N.am 1 TRP -0.2602
|
| 18 |
+
6 CA -8.6730 -20.3070 129.6600 C.3 1 TRP 0.1353
|
| 19 |
+
7 C -7.1470 -20.2460 129.6110 C.2 1 TRP 0.2053
|
| 20 |
+
8 O -6.4680 -20.3050 130.6360 O.2 1 TRP -0.3942
|
| 21 |
+
9 CB -9.2380 -18.9240 129.2520 C.3 1 TRP 0.0042
|
| 22 |
+
10 CG -9.8930 -18.0880 130.3050 C.2 1 TRP -0.0418
|
| 23 |
+
11 CD1 -9.4610 -17.8690 131.5750 C.2 1 TRP 0.0167
|
| 24 |
+
12 CD2 -11.0880 -17.3160 130.1480 C.ar 1 TRP -0.0214
|
| 25 |
+
13 NE1 -10.3290 -17.0300 132.2320 N.pl3 1 TRP -0.2890
|
| 26 |
+
14 CE2 -11.3390 -16.6740 131.3780 C.ar 1 TRP 0.0603
|
| 27 |
+
15 CE3 -11.9820 -17.1090 129.0900 C.ar 1 TRP -0.0747
|
| 28 |
+
16 CZ2 -12.4510 -15.8510 131.5890 C.ar 1 TRP -0.0443
|
| 29 |
+
17 CZ3 -13.0820 -16.2900 129.2950 C.ar 1 TRP -0.0792
|
| 30 |
+
18 CH2 -13.3030 -15.6650 130.5370 C.ar 1 TRP -0.0768
|
| 31 |
+
19 N -6.6240 -20.1140 128.3960 N.am 1 ASN -0.2615
|
| 32 |
+
20 CA -5.1910 -19.9660 128.1630 C.3 1 ASN 0.1476
|
| 33 |
+
21 C -4.7470 -18.5470 128.5130 C.2 1 ASN 0.2063
|
| 34 |
+
22 O -5.5570 -17.7180 128.9610 O.2 1 ASN -0.3942
|
| 35 |
+
23 CB -4.8210 -20.2940 126.6990 C.3 1 ASN 0.0773
|
| 36 |
+
24 CG -5.8210 -21.2370 126.0270 C.2 1 ASN 0.1780
|
| 37 |
+
25 OD1 -5.9080 -22.4100 126.3830 O.2 1 ASN -0.3970
|
| 38 |
+
26 ND2 -6.5930 -20.7150 125.0640 N.am 1 ASN -0.3007
|
| 39 |
+
27 N -3.4580 -18.2780 128.3100 N.am 1 SER -0.2614
|
| 40 |
+
28 CA -2.9020 -16.9430 128.5130 C.3 1 SER 0.1539
|
| 41 |
+
29 C -3.3530 -15.9900 127.4060 C.2 1 SER 0.2063
|
| 42 |
+
30 O -3.9270 -16.4110 126.4010 O.2 1 SER -0.3943
|
| 43 |
+
31 CB -1.3690 -16.9950 128.6090 C.3 1 SER 0.0843
|
| 44 |
+
32 OG -0.7700 -17.5040 127.4310 O.3 1 SER -0.3903
|
| 45 |
+
33 N -3.1100 -14.7000 127.6140 N.am 1 PHE -0.2619
|
| 46 |
+
34 CA -3.4900 -13.6760 126.6410 C.3 1 PHE 0.1404
|
| 47 |
+
35 C -2.5380 -13.7300 125.4650 C.2 1 PHE 0.2060
|
| 48 |
+
36 O -1.4330 -14.2430 125.5860 O.2 1 PHE -0.3942
|
| 49 |
+
37 CB -3.4780 -12.2790 127.2760 C.3 1 PHE 0.0214
|
| 50 |
+
38 CG -4.5620 -12.0700 128.2990 C.ar 1 PHE -0.0386
|
| 51 |
+
39 CD1 -4.3830 -12.4690 129.6110 C.ar 1 PHE -0.0601
|
| 52 |
+
40 CD2 -5.7710 -11.4860 127.9430 C.ar 1 PHE -0.0601
|
| 53 |
+
41 CE1 -5.3750 -12.2790 130.5430 C.ar 1 PHE -0.0686
|
| 54 |
+
42 CE2 -6.7610 -11.2980 128.8690 C.ar 1 PHE -0.0686
|
| 55 |
+
43 CZ -6.5640 -11.6940 130.1670 C.ar 1 PHE -0.0687
|
| 56 |
+
44 N -2.9590 -13.1840 124.3330 N.am 1 GLN -0.2634
|
| 57 |
+
45 CA -2.1870 -13.2780 123.0970 C.3 1 GLN 0.1330
|
| 58 |
+
46 C -1.9520 -11.8830 122.5200 C.2 1 GLN 0.2041
|
| 59 |
+
47 O -2.8590 -11.0640 122.4840 O.2 1 GLN -0.3944
|
| 60 |
+
48 CB -2.9100 -14.1720 122.0800 C.3 1 GLN 0.0045
|
| 61 |
+
49 CG -3.1080 -15.6180 122.5220 C.3 1 GLN 0.0412
|
| 62 |
+
50 CD -1.8120 -16.3550 122.7220 C.2 1 GLN 0.1737
|
| 63 |
+
51 OE1 -1.5950 -16.9600 123.7600 O.2 1 GLN -0.3973
|
| 64 |
+
52 NE2 -0.9520 -16.3200 121.7220 N.am 1 GLN -0.3009
|
| 65 |
+
53 N -0.7270 -11.6350 122.0690 N.am 1 SER -0.2616
|
| 66 |
+
54 CA -0.3080 -10.3330 121.5700 C.3 1 SER 0.1539
|
| 67 |
+
55 C -0.1460 -10.4140 120.0550 C.2 1 SER 0.2057
|
| 68 |
+
56 O -0.4900 -11.4460 119.4520 O.2 1 SER -0.3943
|
| 69 |
+
57 CB 1.0060 -9.9160 122.2310 C.3 1 SER 0.0843
|
| 70 |
+
58 OG 0.9360 -10.0710 123.6390 O.3 1 SER -0.3903
|
| 71 |
+
59 N 0.3950 -9.3410 119.4580 N.am 1 SER -0.2672
|
| 72 |
+
60 CA 0.4050 -9.1280 117.9960 C.3 1 SER 0.1173
|
| 73 |
+
61 C 1.4070 -10.0180 117.2410 C.2 1 SER 0.0623
|
| 74 |
+
62 O 0.9720 -10.5820 116.2160 O.co2 1 SER -0.5665
|
| 75 |
+
63 CB 0.6780 -7.6460 117.6710 C.3 1 SER 0.0789
|
| 76 |
+
64 OG -0.0760 -6.7780 118.4990 O.3 1 SER -0.3910
|
| 77 |
+
65 OXT 2.5680 -10.1680 117.6090 O.co2 1 SER -0.5665
|
| 78 |
+
66 H1 -9.5268 -23.9769 133.6323 H 1 GLY 0.2012
|
| 79 |
+
67 H2 -8.4082 -23.4632 132.5394 H 1 GLY 0.2012
|
| 80 |
+
68 H3 -9.7141 -24.3293 132.0354 H 1 GLY 0.2012
|
| 81 |
+
69 H4 -9.8037 -21.6120 133.2192 H 1 GLY 0.1061
|
| 82 |
+
70 H5 -11.2288 -22.5572 132.6692 H 1 GLY 0.1061
|
| 83 |
+
71 H6 -8.9085 -20.2889 131.7824 H 1 TRP 0.1886
|
| 84 |
+
72 H7 -9.0038 -21.0337 128.9034 H 1 TRP 0.0815
|
| 85 |
+
73 H8 -9.9841 -19.0968 128.4624 H 1 TRP 0.0397
|
| 86 |
+
74 H9 -8.4015 -18.3377 128.8441 H 1 TRP 0.0397
|
| 87 |
+
75 H10 -8.5582 -18.2963 132.0089 H 1 TRP 0.0795
|
| 88 |
+
76 H11 -10.2351 -16.7190 133.2094 H 1 TRP 0.2216
|
| 89 |
+
77 H12 -11.8170 -17.5806 128.1280 H 1 TRP 0.0540
|
| 90 |
+
78 H13 -12.6294 -15.3798 132.5488 H 1 TRP 0.0541
|
| 91 |
+
79 H14 -13.7839 -16.1282 128.4849 H 1 TRP 0.0510
|
| 92 |
+
80 H15 -14.1673 -15.0227 130.6614 H 1 TRP 0.0530
|
| 93 |
+
81 H16 -7.2391 -20.1162 127.6076 H 1 ASN 0.1885
|
| 94 |
+
82 H17 -4.6597 -20.6708 128.8194 H 1 ASN 0.0826
|
| 95 |
+
83 H18 -3.8286 -20.7683 126.6860 H 1 ASN 0.0551
|
| 96 |
+
84 H19 -4.7861 -19.3549 126.1273 H 1 ASN 0.0551
|
| 97 |
+
85 H20 -7.2628 -21.2896 124.5937 H 1 ASN 0.1814
|
| 98 |
+
86 H21 -6.4993 -19.7508 124.8157 H 1 ASN 0.1814
|
| 99 |
+
87 H22 -2.8517 -19.0140 128.0089 H 1 SER 0.1884
|
| 100 |
+
88 H23 -3.2873 -16.5575 129.4685 H 1 SER 0.0823
|
| 101 |
+
89 H24 -1.0899 -17.6411 129.4544 H 1 SER 0.0606
|
| 102 |
+
90 H25 -0.9916 -15.9769 128.7853 H 1 SER 0.0606
|
| 103 |
+
91 H26 0.1740 -17.5171 127.5373 H 1 SER 0.2097
|
| 104 |
+
92 H27 -2.6545 -14.4216 128.4596 H 1 PHE 0.1885
|
| 105 |
+
93 H28 -4.5087 -13.8882 126.2842 H 1 PHE 0.0823
|
| 106 |
+
94 H29 -3.6058 -11.5334 126.4774 H 1 PHE 0.0474
|
| 107 |
+
95 H30 -2.5047 -12.1285 127.7658 H 1 PHE 0.0474
|
| 108 |
+
96 H31 -3.4508 -12.9363 129.9073 H 1 PHE 0.0557
|
| 109 |
+
97 H32 -5.9326 -11.1748 126.9173 H 1 PHE 0.0557
|
| 110 |
+
98 H33 -5.2222 -12.5885 131.5706 H 1 PHE 0.0599
|
| 111 |
+
99 H34 -7.6980 -10.8375 128.5773 H 1 PHE 0.0599
|
| 112 |
+
100 H35 -7.3479 -11.5459 130.9009 H 1 PHE 0.0559
|
| 113 |
+
101 H36 -3.8304 -12.6935 124.3251 H 1 GLN 0.1883
|
| 114 |
+
102 H37 -1.2110 -13.7306 123.3265 H 1 GLN 0.0801
|
| 115 |
+
103 H38 -2.3221 -14.1765 121.1503 H 1 GLN 0.0337
|
| 116 |
+
104 H39 -3.9008 -13.7357 121.8852 H 1 GLN 0.0337
|
| 117 |
+
105 H40 -3.6941 -16.1424 121.7529 H 1 GLN 0.0504
|
| 118 |
+
106 H41 -3.6630 -15.6212 123.4717 H 1 GLN 0.0504
|
| 119 |
+
107 H42 -0.0743 -16.7928 121.8005 H 1 GLN 0.1814
|
| 120 |
+
108 H43 -1.1779 -15.8207 120.8855 H 1 GLN 0.1814
|
| 121 |
+
109 H44 -0.0596 -12.3797 122.0725 H 1 SER 0.1884
|
| 122 |
+
110 H45 -1.0799 -9.5871 121.8105 H 1 SER 0.0823
|
| 123 |
+
111 H46 1.2092 -8.8611 121.9946 H 1 SER 0.0606
|
| 124 |
+
112 H47 1.8208 -10.5430 121.8398 H 1 SER 0.0606
|
| 125 |
+
113 H48 0.2355 -9.5284 123.9818 H 1 SER 0.2097
|
| 126 |
+
114 H49 0.8168 -8.6436 120.0374 H 1 SER 0.1876
|
| 127 |
+
115 H50 -0.5996 -9.3784 117.6244 H 1 SER 0.0749
|
| 128 |
+
116 H51 0.4113 -7.4568 116.6207 H 1 SER 0.0599
|
| 129 |
+
117 H52 1.7481 -7.4400 117.8204 H 1 SER 0.0599
|
| 130 |
+
118 H53 0.1178 -5.8765 118.2704 H 1 SER 0.2096
|
| 131 |
+
@<TRIPOS>BOND
|
| 132 |
+
1 1 2 1
|
| 133 |
+
2 2 3 1
|
| 134 |
+
3 3 4 2
|
| 135 |
+
4 3 5 am
|
| 136 |
+
5 5 6 1
|
| 137 |
+
6 6 7 1
|
| 138 |
+
7 6 9 1
|
| 139 |
+
8 7 8 2
|
| 140 |
+
9 7 19 am
|
| 141 |
+
10 9 10 1
|
| 142 |
+
11 10 11 2
|
| 143 |
+
12 10 12 1
|
| 144 |
+
13 11 13 1
|
| 145 |
+
14 12 14 ar
|
| 146 |
+
15 12 15 ar
|
| 147 |
+
16 13 14 1
|
| 148 |
+
17 14 16 ar
|
| 149 |
+
18 15 17 ar
|
| 150 |
+
19 16 18 ar
|
| 151 |
+
20 17 18 ar
|
| 152 |
+
21 19 20 1
|
| 153 |
+
22 20 21 1
|
| 154 |
+
23 20 23 1
|
| 155 |
+
24 21 22 2
|
| 156 |
+
25 21 27 am
|
| 157 |
+
26 23 24 1
|
| 158 |
+
27 24 25 2
|
| 159 |
+
28 24 26 am
|
| 160 |
+
29 27 28 1
|
| 161 |
+
30 28 29 1
|
| 162 |
+
31 28 31 1
|
| 163 |
+
32 29 30 2
|
| 164 |
+
33 29 33 am
|
| 165 |
+
34 31 32 1
|
| 166 |
+
35 33 34 1
|
| 167 |
+
36 34 35 1
|
| 168 |
+
37 34 37 1
|
| 169 |
+
38 35 36 2
|
| 170 |
+
39 35 44 am
|
| 171 |
+
40 37 38 1
|
| 172 |
+
41 38 39 ar
|
| 173 |
+
42 38 40 ar
|
| 174 |
+
43 39 41 ar
|
| 175 |
+
44 40 42 ar
|
| 176 |
+
45 41 43 ar
|
| 177 |
+
46 42 43 ar
|
| 178 |
+
47 44 45 1
|
| 179 |
+
48 45 46 1
|
| 180 |
+
49 45 48 1
|
| 181 |
+
50 46 47 2
|
| 182 |
+
51 46 53 am
|
| 183 |
+
52 48 49 1
|
| 184 |
+
53 49 50 1
|
| 185 |
+
54 50 51 2
|
| 186 |
+
55 50 52 am
|
| 187 |
+
56 53 54 1
|
| 188 |
+
57 54 55 1
|
| 189 |
+
58 54 57 1
|
| 190 |
+
59 55 56 2
|
| 191 |
+
60 55 59 am
|
| 192 |
+
61 57 58 1
|
| 193 |
+
62 59 60 1
|
| 194 |
+
63 60 61 1
|
| 195 |
+
64 60 63 1
|
| 196 |
+
65 61 62 ar
|
| 197 |
+
66 61 65 ar
|
| 198 |
+
67 63 64 1
|
| 199 |
+
68 1 66 1
|
| 200 |
+
69 1 67 1
|
| 201 |
+
70 1 68 1
|
| 202 |
+
71 2 69 1
|
| 203 |
+
72 2 70 1
|
| 204 |
+
73 5 71 1
|
| 205 |
+
74 6 72 1
|
| 206 |
+
75 9 73 1
|
| 207 |
+
76 9 74 1
|
| 208 |
+
77 11 75 1
|
| 209 |
+
78 13 76 1
|
| 210 |
+
79 15 77 1
|
| 211 |
+
80 16 78 1
|
| 212 |
+
81 17 79 1
|
| 213 |
+
82 18 80 1
|
| 214 |
+
83 19 81 1
|
| 215 |
+
84 20 82 1
|
| 216 |
+
85 23 83 1
|
| 217 |
+
86 23 84 1
|
| 218 |
+
87 26 85 1
|
| 219 |
+
88 26 86 1
|
| 220 |
+
89 27 87 1
|
| 221 |
+
90 28 88 1
|
| 222 |
+
91 31 89 1
|
| 223 |
+
92 31 90 1
|
| 224 |
+
93 32 91 1
|
| 225 |
+
94 33 92 1
|
| 226 |
+
95 34 93 1
|
| 227 |
+
96 37 94 1
|
| 228 |
+
97 37 95 1
|
| 229 |
+
98 39 96 1
|
| 230 |
+
99 40 97 1
|
| 231 |
+
100 41 98 1
|
| 232 |
+
101 42 99 1
|
| 233 |
+
102 43 100 1
|
| 234 |
+
103 44 101 1
|
| 235 |
+
104 45 102 1
|
| 236 |
+
105 48 103 1
|
| 237 |
+
106 48 104 1
|
| 238 |
+
107 49 105 1
|
| 239 |
+
108 49 106 1
|
| 240 |
+
109 52 107 1
|
| 241 |
+
110 52 108 1
|
| 242 |
+
111 53 109 1
|
| 243 |
+
112 54 110 1
|
| 244 |
+
113 57 111 1
|
| 245 |
+
114 57 112 1
|
| 246 |
+
115 58 113 1
|
| 247 |
+
116 59 114 1
|
| 248 |
+
117 60 115 1
|
| 249 |
+
118 63 116 1
|
| 250 |
+
119 63 117 1
|
| 251 |
+
120 64 118 1
|
| 252 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 253 |
+
1 GLY 1
|
| 254 |
+
|
2dwx/2dwx_ligand.sdf
ADDED
|
@@ -0,0 +1,244 @@
|
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|
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|
|
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|
|
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|
|
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|
| 1 |
+
2dwx_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
118120 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-9.3890 -23.6380 132.6930 N 0 3 0 0 0
|
| 6 |
+
-10.1580 -22.3680 132.5030 C 0 0 0 0 0
|
| 7 |
+
-9.9450 -21.8680 131.0920 C 0 0 0 0 0
|
| 8 |
+
-10.4720 -22.4570 130.1510 O 0 0 0 0 0
|
| 9 |
+
-9.1680 -20.7920 130.9580 N 0 0 0 0 0
|
| 10 |
+
-8.6730 -20.3070 129.6600 C 0 0 0 0 0
|
| 11 |
+
-7.1470 -20.2460 129.6110 C 0 0 0 0 0
|
| 12 |
+
-6.4680 -20.3050 130.6360 O 0 0 0 0 0
|
| 13 |
+
-9.2380 -18.9240 129.2520 C 0 0 0 0 0
|
| 14 |
+
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| 15 |
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| 16 |
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| 17 |
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| 18 |
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| 19 |
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| 22 |
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| 23 |
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| 27 |
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| 28 |
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| 29 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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| 39 |
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| 63 |
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| 64 |
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| 65 |
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| 66 |
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| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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| 72 |
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| 73 |
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| 74 |
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| 75 |
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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|
| 83 |
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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|
| 89 |
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| 90 |
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|
| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 98 |
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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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| 105 |
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| 106 |
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| 107 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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0.1198 -5.8670 118.2680 H 0 0 0 0 0
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| 123 |
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| 124 |
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| 126 |
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| 128 |
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| 132 |
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9 10 1 0 0 0
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| 133 |
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| 134 |
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| 135 |
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| 137 |
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| 140 |
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| 142 |
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| 145 |
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20 23 1 0 0 0
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| 146 |
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21 22 2 0 0 0
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| 147 |
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21 27 1 0 0 0
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| 148 |
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23 24 1 0 0 0
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| 149 |
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| 150 |
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| 151 |
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27 28 1 0 0 0
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1 66 1 0 0 0
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| 191 |
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1 67 1 0 0 0
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| 192 |
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1 68 1 0 0 0
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| 193 |
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2 69 1 0 0 0
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| 194 |
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2 70 1 0 0 0
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| 195 |
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5 71 1 0 0 0
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| 196 |
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6 72 1 0 0 0
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9 73 1 0 0 0
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| 198 |
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9 74 1 0 0 0
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| 199 |
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11 75 1 0 0 0
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| 200 |
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15 76 1 0 0 0
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| 201 |
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16 77 1 0 0 0
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| 202 |
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17 78 1 0 0 0
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| 203 |
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18 79 1 0 0 0
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| 204 |
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19 80 1 0 0 0
|
| 205 |
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20 81 1 0 0 0
|
| 206 |
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23 82 1 0 0 0
|
| 207 |
+
23 83 1 0 0 0
|
| 208 |
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26 84 1 0 0 0
|
| 209 |
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26 85 1 0 0 0
|
| 210 |
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27 86 1 0 0 0
|
| 211 |
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28 87 1 0 0 0
|
| 212 |
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31 88 1 0 0 0
|
| 213 |
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31 89 1 0 0 0
|
| 214 |
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32 90 1 0 0 0
|
| 215 |
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33 91 1 0 0 0
|
| 216 |
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34 92 1 0 0 0
|
| 217 |
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37 93 1 0 0 0
|
| 218 |
+
37 94 1 0 0 0
|
| 219 |
+
39 95 1 0 0 0
|
| 220 |
+
40 96 1 0 0 0
|
| 221 |
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41 97 1 0 0 0
|
| 222 |
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42 98 1 0 0 0
|
| 223 |
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43 99 1 0 0 0
|
| 224 |
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44100 1 0 0 0
|
| 225 |
+
45101 1 0 0 0
|
| 226 |
+
48102 1 0 0 0
|
| 227 |
+
48103 1 0 0 0
|
| 228 |
+
49104 1 0 0 0
|
| 229 |
+
49105 1 0 0 0
|
| 230 |
+
52106 1 0 0 0
|
| 231 |
+
52107 1 0 0 0
|
| 232 |
+
53108 1 0 0 0
|
| 233 |
+
54109 1 0 0 0
|
| 234 |
+
57110 1 0 0 0
|
| 235 |
+
57111 1 0 0 0
|
| 236 |
+
58112 1 0 0 0
|
| 237 |
+
59113 1 0 0 0
|
| 238 |
+
60114 1 0 0 0
|
| 239 |
+
62115 1 0 0 0
|
| 240 |
+
63116 1 0 0 0
|
| 241 |
+
63117 1 0 0 0
|
| 242 |
+
64118 1 0 0 0
|
| 243 |
+
M END
|
| 244 |
+
$$$$
|
2dwx/2dwx_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
@@ -0,0 +1,1023 @@
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| 1 |
+
REMARK 1 CREATED WITH OPENMM 8.0, 2023-02-20
|
| 2 |
+
ATOM 1 N ASN A 1 -26.968 -9.844 108.498 1.00 0.00 N
|
| 3 |
+
ATOM 2 CA ASN A 1 -26.177 -8.696 108.927 1.00 0.00 C
|
| 4 |
+
ATOM 3 C ASN A 1 -25.878 -8.747 110.423 1.00 0.00 C
|
| 5 |
+
ATOM 4 CB ASN A 1 -26.889 -7.390 108.572 1.00 0.00 C
|
| 6 |
+
ATOM 5 O ASN A 1 -26.798 -8.744 111.243 1.00 0.00 O
|
| 7 |
+
ATOM 6 CG ASN A 1 -25.968 -6.381 107.915 1.00 0.00 C
|
| 8 |
+
ATOM 7 ND2 ASN A 1 -26.532 -5.264 107.472 1.00 0.00 N
|
| 9 |
+
ATOM 8 OD1 ASN A 1 -24.760 -6.605 107.805 1.00 0.00 O
|
| 10 |
+
ATOM 9 N ILE A 2 -24.627 -9.124 110.773 1.00 0.00 N
|
| 11 |
+
ATOM 10 CA ILE A 2 -24.214 -9.168 112.171 1.00 0.00 C
|
| 12 |
+
ATOM 11 C ILE A 2 -23.669 -7.806 112.592 1.00 0.00 C
|
| 13 |
+
ATOM 12 CB ILE A 2 -23.155 -10.267 112.413 1.00 0.00 C
|
| 14 |
+
ATOM 13 O ILE A 2 -22.832 -7.223 111.898 1.00 0.00 O
|
| 15 |
+
ATOM 14 CG1 ILE A 2 -23.697 -11.635 111.984 1.00 0.00 C
|
| 16 |
+
ATOM 15 CG2 ILE A 2 -22.720 -10.286 113.881 1.00 0.00 C
|
| 17 |
+
ATOM 16 CD1 ILE A 2 -22.642 -12.732 111.937 1.00 0.00 C
|
| 18 |
+
ATOM 17 N LEU A 3 -24.287 -7.219 113.598 1.00 0.00 N
|
| 19 |
+
ATOM 18 CA LEU A 3 -23.924 -5.898 114.099 1.00 0.00 C
|
| 20 |
+
ATOM 19 C LEU A 3 -22.594 -5.946 114.844 1.00 0.00 C
|
| 21 |
+
ATOM 20 CB LEU A 3 -25.019 -5.355 115.021 1.00 0.00 C
|
| 22 |
+
ATOM 21 O LEU A 3 -22.265 -6.955 115.473 1.00 0.00 O
|
| 23 |
+
ATOM 22 CG LEU A 3 -26.374 -5.073 114.370 1.00 0.00 C
|
| 24 |
+
ATOM 23 CD1 LEU A 3 -27.406 -4.711 115.433 1.00 0.00 C
|
| 25 |
+
ATOM 24 CD2 LEU A 3 -26.250 -3.960 113.336 1.00 0.00 C
|
| 26 |
+
ATOM 25 N PRO A 4 -21.825 -4.962 114.564 1.00 0.00 N
|
| 27 |
+
ATOM 26 CA PRO A 4 -20.597 -4.881 115.358 1.00 0.00 C
|
| 28 |
+
ATOM 27 C PRO A 4 -20.864 -4.882 116.861 1.00 0.00 C
|
| 29 |
+
ATOM 28 CB PRO A 4 -19.979 -3.553 114.914 1.00 0.00 C
|
| 30 |
+
ATOM 29 O PRO A 4 -21.936 -4.457 117.301 1.00 0.00 O
|
| 31 |
+
ATOM 30 CG PRO A 4 -20.748 -3.162 113.693 1.00 0.00 C
|
| 32 |
+
ATOM 31 CD PRO A 4 -22.072 -3.868 113.719 1.00 0.00 C
|
| 33 |
+
ATOM 32 N VAL A 5 -19.963 -5.303 117.628 1.00 0.00 N
|
| 34 |
+
ATOM 33 CA VAL A 5 -20.032 -5.334 119.086 1.00 0.00 C
|
| 35 |
+
ATOM 34 C VAL A 5 -19.090 -4.283 119.669 1.00 0.00 C
|
| 36 |
+
ATOM 35 CB VAL A 5 -19.682 -6.732 119.642 1.00 0.00 C
|
| 37 |
+
ATOM 36 O VAL A 5 -17.925 -4.198 119.275 1.00 0.00 O
|
| 38 |
+
ATOM 37 CG1 VAL A 5 -19.534 -6.687 121.161 1.00 0.00 C
|
| 39 |
+
ATOM 38 CG2 VAL A 5 -20.748 -7.748 119.235 1.00 0.00 C
|
| 40 |
+
ATOM 39 N THR A 6 -19.657 -3.508 120.560 1.00 0.00 N
|
| 41 |
+
ATOM 40 CA THR A 6 -18.813 -2.567 121.285 1.00 0.00 C
|
| 42 |
+
ATOM 41 C THR A 6 -18.083 -3.266 122.430 1.00 0.00 C
|
| 43 |
+
ATOM 42 CB THR A 6 -19.636 -1.390 121.842 1.00 0.00 C
|
| 44 |
+
ATOM 43 O THR A 6 -18.715 -3.756 123.367 1.00 0.00 O
|
| 45 |
+
ATOM 44 CG2 THR A 6 -18.739 -0.371 122.538 1.00 0.00 C
|
| 46 |
+
ATOM 45 OG1 THR A 6 -20.326 -0.746 120.764 1.00 0.00 O
|
| 47 |
+
ATOM 46 N VAL A 7 -16.795 -3.285 122.387 1.00 0.00 N
|
| 48 |
+
ATOM 47 CA VAL A 7 -15.964 -3.967 123.374 1.00 0.00 C
|
| 49 |
+
ATOM 48 C VAL A 7 -15.551 -2.985 124.468 1.00 0.00 C
|
| 50 |
+
ATOM 49 CB VAL A 7 -14.711 -4.596 122.724 1.00 0.00 C
|
| 51 |
+
ATOM 50 O VAL A 7 -15.516 -3.342 125.649 1.00 0.00 O
|
| 52 |
+
ATOM 51 CG1 VAL A 7 -13.765 -5.141 123.792 1.00 0.00 C
|
| 53 |
+
ATOM 52 CG2 VAL A 7 -15.116 -5.702 121.750 1.00 0.00 C
|
| 54 |
+
ATOM 53 N TYR A 8 -15.250 -1.815 124.087 1.00 0.00 N
|
| 55 |
+
ATOM 54 CA TYR A 8 -14.778 -0.741 124.954 1.00 0.00 C
|
| 56 |
+
ATOM 55 C TYR A 8 -15.269 0.615 124.462 1.00 0.00 C
|
| 57 |
+
ATOM 56 CB TYR A 8 -13.248 -0.745 125.030 1.00 0.00 C
|
| 58 |
+
ATOM 57 O TYR A 8 -15.276 0.879 123.257 1.00 0.00 O
|
| 59 |
+
ATOM 58 CG TYR A 8 -12.684 0.285 125.977 1.00 0.00 C
|
| 60 |
+
ATOM 59 CD1 TYR A 8 -12.631 0.044 127.348 1.00 0.00 C
|
| 61 |
+
ATOM 60 CD2 TYR A 8 -12.205 1.502 125.505 1.00 0.00 C
|
| 62 |
+
ATOM 61 CE1 TYR A 8 -12.114 0.991 128.226 1.00 0.00 C
|
| 63 |
+
ATOM 62 CE2 TYR A 8 -11.687 2.457 126.373 1.00 0.00 C
|
| 64 |
+
ATOM 63 OH TYR A 8 -11.132 3.135 128.593 1.00 0.00 O
|
| 65 |
+
ATOM 64 CZ TYR A 8 -11.644 2.193 127.729 1.00 0.00 C
|
| 66 |
+
ATOM 65 N ASP A 9 -15.755 1.359 125.443 1.00 0.00 N
|
| 67 |
+
ATOM 66 CA ASP A 9 -16.216 2.700 125.098 1.00 0.00 C
|
| 68 |
+
ATOM 67 C ASP A 9 -16.101 3.644 126.293 1.00 0.00 C
|
| 69 |
+
ATOM 68 CB ASP A 9 -17.662 2.659 124.599 1.00 0.00 C
|
| 70 |
+
ATOM 69 O ASP A 9 -17.099 3.950 126.948 1.00 0.00 O
|
| 71 |
+
ATOM 70 CG ASP A 9 -18.119 3.975 123.995 1.00 0.00 C
|
| 72 |
+
ATOM 71 OD1 ASP A 9 -17.299 4.912 123.883 1.00 0.00 O
|
| 73 |
+
ATOM 72 OD2 ASP A 9 -19.311 4.077 123.631 1.00 0.00 O
|
| 74 |
+
ATOM 73 N GLN A 10 -14.891 4.050 126.536 1.00 0.00 N
|
| 75 |
+
ATOM 74 CA GLN A 10 -14.592 4.967 127.631 1.00 0.00 C
|
| 76 |
+
ATOM 75 C GLN A 10 -13.511 5.968 127.233 1.00 0.00 C
|
| 77 |
+
ATOM 76 CB GLN A 10 -14.157 4.191 128.876 1.00 0.00 C
|
| 78 |
+
ATOM 77 O GLN A 10 -12.711 5.699 126.335 1.00 0.00 O
|
| 79 |
+
ATOM 78 CG GLN A 10 -15.135 3.103 129.296 1.00 0.00 C
|
| 80 |
+
ATOM 79 CD GLN A 10 -14.779 2.478 130.632 1.00 0.00 C
|
| 81 |
+
ATOM 80 NE2 GLN A 10 -15.262 1.262 130.865 1.00 0.00 N
|
| 82 |
+
ATOM 81 OE1 GLN A 10 -14.075 3.082 131.447 1.00 0.00 O
|
| 83 |
+
ATOM 82 N HIS A 11 -13.575 7.157 127.905 1.00 0.00 N
|
| 84 |
+
ATOM 83 CA HIS A 11 -12.568 8.206 127.804 1.00 0.00 C
|
| 85 |
+
ATOM 84 C HIS A 11 -12.393 8.664 126.359 1.00 0.00 C
|
| 86 |
+
ATOM 85 CB HIS A 11 -11.230 7.723 128.366 1.00 0.00 C
|
| 87 |
+
ATOM 86 O HIS A 11 -11.279 8.976 125.933 1.00 0.00 O
|
| 88 |
+
ATOM 87 CG HIS A 11 -11.315 7.229 129.776 1.00 0.00 C
|
| 89 |
+
ATOM 88 CD2 HIS A 11 -11.112 5.998 130.301 1.00 0.00 C
|
| 90 |
+
ATOM 89 ND1 HIS A 11 -11.650 8.049 130.831 1.00 0.00 N
|
| 91 |
+
ATOM 90 CE1 HIS A 11 -11.648 7.340 131.949 1.00 0.00 C
|
| 92 |
+
ATOM 91 NE2 HIS A 11 -11.324 6.093 131.654 1.00 0.00 N
|
| 93 |
+
ATOM 92 N GLY A 12 -13.479 8.537 125.561 1.00 0.00 N
|
| 94 |
+
ATOM 93 CA GLY A 12 -13.422 8.932 124.162 1.00 0.00 C
|
| 95 |
+
ATOM 94 C GLY A 12 -12.696 7.928 123.287 1.00 0.00 C
|
| 96 |
+
ATOM 95 O GLY A 12 -12.295 8.249 122.166 1.00 0.00 O
|
| 97 |
+
ATOM 96 N PHE A 13 -12.399 6.794 123.759 1.00 0.00 N
|
| 98 |
+
ATOM 97 CA PHE A 13 -11.733 5.689 123.081 1.00 0.00 C
|
| 99 |
+
ATOM 98 C PHE A 13 -12.688 4.516 122.890 1.00 0.00 C
|
| 100 |
+
ATOM 99 CB PHE A 13 -10.499 5.239 123.868 1.00 0.00 C
|
| 101 |
+
ATOM 100 O PHE A 13 -13.247 4.001 123.860 1.00 0.00 O
|
| 102 |
+
ATOM 101 CG PHE A 13 -9.670 4.203 123.158 1.00 0.00 C
|
| 103 |
+
ATOM 102 CD1 PHE A 13 -9.727 4.076 121.775 1.00 0.00 C
|
| 104 |
+
ATOM 103 CD2 PHE A 13 -8.834 3.356 123.873 1.00 0.00 C
|
| 105 |
+
ATOM 104 CE1 PHE A 13 -8.961 3.118 121.115 1.00 0.00 C
|
| 106 |
+
ATOM 105 CE2 PHE A 13 -8.065 2.396 123.221 1.00 0.00 C
|
| 107 |
+
ATOM 106 CZ PHE A 13 -8.130 2.279 121.842 1.00 0.00 C
|
| 108 |
+
ATOM 107 N ARG A 14 -12.921 4.112 121.695 1.00 0.00 N
|
| 109 |
+
ATOM 108 CA ARG A 14 -13.889 3.067 121.378 1.00 0.00 C
|
| 110 |
+
ATOM 109 C ARG A 14 -13.225 1.910 120.639 1.00 0.00 C
|
| 111 |
+
ATOM 110 CB ARG A 14 -15.036 3.634 120.540 1.00 0.00 C
|
| 112 |
+
ATOM 111 O ARG A 14 -12.457 2.126 119.698 1.00 0.00 O
|
| 113 |
+
ATOM 112 CG ARG A 14 -16.123 2.621 120.218 1.00 0.00 C
|
| 114 |
+
ATOM 113 CD ARG A 14 -17.315 3.270 119.528 1.00 0.00 C
|
| 115 |
+
ATOM 114 NE ARG A 14 -18.102 4.077 120.456 1.00 0.00 N
|
| 116 |
+
ATOM 115 NH1 ARG A 14 -19.533 4.907 118.844 1.00 0.00 N
|
| 117 |
+
ATOM 116 NH2 ARG A 14 -19.784 5.529 121.037 1.00 0.00 N
|
| 118 |
+
ATOM 117 CZ ARG A 14 -19.138 4.836 120.110 1.00 0.00 C
|
| 119 |
+
ATOM 118 N ILE A 15 -13.558 0.732 121.017 1.00 0.00 N
|
| 120 |
+
ATOM 119 CA ILE A 15 -13.123 -0.491 120.351 1.00 0.00 C
|
| 121 |
+
ATOM 120 C ILE A 15 -14.342 -1.311 119.931 1.00 0.00 C
|
| 122 |
+
ATOM 121 CB ILE A 15 -12.199 -1.332 121.261 1.00 0.00 C
|
| 123 |
+
ATOM 122 O ILE A 15 -15.215 -1.602 120.752 1.00 0.00 O
|
| 124 |
+
ATOM 123 CG1 ILE A 15 -10.971 -0.514 121.677 1.00 0.00 C
|
| 125 |
+
ATOM 124 CG2 ILE A 15 -11.782 -2.627 120.557 1.00 0.00 C
|
| 126 |
+
ATOM 125 CD1 ILE A 15 -9.950 -1.300 122.486 1.00 0.00 C
|
| 127 |
+
ATOM 126 N LEU A 16 -14.390 -1.752 118.710 1.00 0.00 N
|
| 128 |
+
ATOM 127 CA LEU A 16 -15.484 -2.525 118.133 1.00 0.00 C
|
| 129 |
+
ATOM 128 C LEU A 16 -14.971 -3.832 117.539 1.00 0.00 C
|
| 130 |
+
ATOM 129 CB LEU A 16 -16.206 -1.710 117.057 1.00 0.00 C
|
| 131 |
+
ATOM 130 O LEU A 16 -13.856 -3.886 117.015 1.00 0.00 O
|
| 132 |
+
ATOM 131 CG LEU A 16 -16.834 -0.391 117.510 1.00 0.00 C
|
| 133 |
+
ATOM 132 CD1 LEU A 16 -17.274 0.430 116.303 1.00 0.00 C
|
| 134 |
+
ATOM 133 CD2 LEU A 16 -18.012 -0.653 118.443 1.00 0.00 C
|
| 135 |
+
ATOM 134 N PHE A 17 -15.772 -4.824 117.608 1.00 0.00 N
|
| 136 |
+
ATOM 135 CA PHE A 17 -15.572 -6.090 116.914 1.00 0.00 C
|
| 137 |
+
ATOM 136 C PHE A 17 -16.509 -6.206 115.719 1.00 0.00 C
|
| 138 |
+
ATOM 137 CB PHE A 17 -15.789 -7.268 117.869 1.00 0.00 C
|
| 139 |
+
ATOM 138 O PHE A 17 -17.724 -6.049 115.858 1.00 0.00 O
|
| 140 |
+
ATOM 139 CG PHE A 17 -14.632 -7.519 118.799 1.00 0.00 C
|
| 141 |
+
ATOM 140 CD1 PHE A 17 -13.533 -6.667 118.807 1.00 0.00 C
|
| 142 |
+
ATOM 141 CD2 PHE A 17 -14.643 -8.604 119.663 1.00 0.00 C
|
| 143 |
+
ATOM 142 CE1 PHE A 17 -12.461 -6.896 119.666 1.00 0.00 C
|
| 144 |
+
ATOM 143 CE2 PHE A 17 -13.575 -8.840 120.525 1.00 0.00 C
|
| 145 |
+
ATOM 144 CZ PHE A 17 -12.485 -7.984 120.524 1.00 0.00 C
|
| 146 |
+
ATOM 145 N HIS A 18 -15.931 -6.383 114.587 1.00 0.00 N
|
| 147 |
+
ATOM 146 CA HIS A 18 -16.668 -6.741 113.380 1.00 0.00 C
|
| 148 |
+
ATOM 147 C HIS A 18 -16.417 -8.193 112.990 1.00 0.00 C
|
| 149 |
+
ATOM 148 CB HIS A 18 -16.285 -5.812 112.226 1.00 0.00 C
|
| 150 |
+
ATOM 149 O HIS A 18 -15.283 -8.672 113.063 1.00 0.00 O
|
| 151 |
+
ATOM 150 CG HIS A 18 -16.356 -4.360 112.574 1.00 0.00 C
|
| 152 |
+
ATOM 151 CD2 HIS A 18 -15.467 -3.552 113.198 1.00 0.00 C
|
| 153 |
+
ATOM 152 ND1 HIS A 18 -17.449 -3.575 112.276 1.00 0.00 N
|
| 154 |
+
ATOM 153 CE1 HIS A 18 -17.228 -2.343 112.703 1.00 0.00 C
|
| 155 |
+
ATOM 154 NE2 HIS A 18 -16.033 -2.303 113.266 1.00 0.00 N
|
| 156 |
+
ATOM 155 N PHE A 19 -17.492 -8.846 112.594 1.00 0.00 N
|
| 157 |
+
ATOM 156 CA PHE A 19 -17.389 -10.283 112.373 1.00 0.00 C
|
| 158 |
+
ATOM 157 C PHE A 19 -17.494 -10.612 110.889 1.00 0.00 C
|
| 159 |
+
ATOM 158 CB PHE A 19 -18.474 -11.029 113.154 1.00 0.00 C
|
| 160 |
+
ATOM 159 O PHE A 19 -18.336 -10.054 110.182 1.00 0.00 O
|
| 161 |
+
ATOM 160 CG PHE A 19 -18.473 -10.731 114.630 1.00 0.00 C
|
| 162 |
+
ATOM 161 CD1 PHE A 19 -17.548 -11.332 115.474 1.00 0.00 C
|
| 163 |
+
ATOM 162 CD2 PHE A 19 -19.399 -9.849 115.172 1.00 0.00 C
|
| 164 |
+
ATOM 163 CE1 PHE A 19 -17.546 -11.058 116.840 1.00 0.00 C
|
| 165 |
+
ATOM 164 CE2 PHE A 19 -19.402 -9.570 116.536 1.00 0.00 C
|
| 166 |
+
ATOM 165 CZ PHE A 19 -18.476 -10.176 117.368 1.00 0.00 C
|
| 167 |
+
ATOM 166 N ALA A 20 -16.626 -11.439 110.482 1.00 0.00 N
|
| 168 |
+
ATOM 167 CA ALA A 20 -16.608 -11.909 109.099 1.00 0.00 C
|
| 169 |
+
ATOM 168 C ALA A 20 -16.230 -13.385 109.025 1.00 0.00 C
|
| 170 |
+
ATOM 169 CB ALA A 20 -15.641 -11.073 108.265 1.00 0.00 C
|
| 171 |
+
ATOM 170 O ALA A 20 -15.635 -13.928 109.961 1.00 0.00 O
|
| 172 |
+
ATOM 171 N ARG A 21 -16.674 -13.971 107.980 1.00 0.00 N
|
| 173 |
+
ATOM 172 CA ARG A 21 -16.292 -15.354 107.718 1.00 0.00 C
|
| 174 |
+
ATOM 173 C ARG A 21 -14.851 -15.441 107.226 1.00 0.00 C
|
| 175 |
+
ATOM 174 CB ARG A 21 -17.235 -15.987 106.692 1.00 0.00 C
|
| 176 |
+
ATOM 175 O ARG A 21 -14.368 -14.537 106.541 1.00 0.00 O
|
| 177 |
+
ATOM 176 CG ARG A 21 -16.930 -17.447 106.394 1.00 0.00 C
|
| 178 |
+
ATOM 177 CD ARG A 21 -17.850 -18.006 105.317 1.00 0.00 C
|
| 179 |
+
ATOM 178 NE ARG A 21 -17.520 -19.391 104.992 1.00 0.00 N
|
| 180 |
+
ATOM 179 NH1 ARG A 21 -19.101 -19.593 103.321 1.00 0.00 N
|
| 181 |
+
ATOM 180 NH2 ARG A 21 -17.742 -21.364 103.838 1.00 0.00 N
|
| 182 |
+
ATOM 181 CZ ARG A 21 -18.122 -20.113 104.051 1.00 0.00 C
|
| 183 |
+
ATOM 182 N ASP A 22 -14.218 -16.570 107.679 1.00 0.00 N
|
| 184 |
+
ATOM 183 CA ASP A 22 -12.928 -16.880 107.069 1.00 0.00 C
|
| 185 |
+
ATOM 184 C ASP A 22 -13.092 -17.239 105.594 1.00 0.00 C
|
| 186 |
+
ATOM 185 CB ASP A 22 -12.241 -18.024 107.816 1.00 0.00 C
|
| 187 |
+
ATOM 186 O ASP A 22 -13.889 -18.112 105.247 1.00 0.00 O
|
| 188 |
+
ATOM 187 CG ASP A 22 -10.762 -18.138 107.495 1.00 0.00 C
|
| 189 |
+
ATOM 188 OD1 ASP A 22 -10.325 -17.630 106.439 1.00 0.00 O
|
| 190 |
+
ATOM 189 OD2 ASP A 22 -10.025 -18.743 108.303 1.00 0.00 O
|
| 191 |
+
ATOM 190 N PRO A 23 -12.440 -16.499 104.876 1.00 0.00 N
|
| 192 |
+
ATOM 191 CA PRO A 23 -12.572 -16.717 103.434 1.00 0.00 C
|
| 193 |
+
ATOM 192 C PRO A 23 -12.044 -18.080 102.992 1.00 0.00 C
|
| 194 |
+
ATOM 193 CB PRO A 23 -11.739 -15.585 102.828 1.00 0.00 C
|
| 195 |
+
ATOM 194 O PRO A 23 -12.331 -18.526 101.878 1.00 0.00 O
|
| 196 |
+
ATOM 195 CG PRO A 23 -10.784 -15.193 103.909 1.00 0.00 C
|
| 197 |
+
ATOM 196 CD PRO A 23 -11.425 -15.475 105.237 1.00 0.00 C
|
| 198 |
+
ATOM 197 N LEU A 24 -11.186 -18.718 103.767 1.00 0.00 N
|
| 199 |
+
ATOM 198 CA LEU A 24 -10.619 -19.989 103.330 1.00 0.00 C
|
| 200 |
+
ATOM 199 C LEU A 24 -11.680 -21.084 103.324 1.00 0.00 C
|
| 201 |
+
ATOM 200 CB LEU A 24 -9.453 -20.395 104.234 1.00 0.00 C
|
| 202 |
+
ATOM 201 O LEU A 24 -12.382 -21.279 104.320 1.00 0.00 O
|
| 203 |
+
ATOM 202 CG LEU A 24 -8.201 -19.519 104.161 1.00 0.00 C
|
| 204 |
+
ATOM 203 CD1 LEU A 24 -7.207 -19.926 105.243 1.00 0.00 C
|
| 205 |
+
ATOM 204 CD2 LEU A 24 -7.564 -19.609 102.779 1.00 0.00 C
|
| 206 |
+
ATOM 205 N PRO A 25 -11.875 -21.833 102.203 1.00 0.00 N
|
| 207 |
+
ATOM 206 CA PRO A 25 -12.860 -22.918 102.157 1.00 0.00 C
|
| 208 |
+
ATOM 207 C PRO A 25 -12.590 -24.004 103.194 1.00 0.00 C
|
| 209 |
+
ATOM 208 CB PRO A 25 -12.710 -23.469 100.736 1.00 0.00 C
|
| 210 |
+
ATOM 209 O PRO A 25 -11.432 -24.283 103.515 1.00 0.00 O
|
| 211 |
+
ATOM 210 CG PRO A 25 -11.772 -22.523 100.057 1.00 0.00 C
|
| 212 |
+
ATOM 211 CD PRO A 25 -11.144 -21.643 101.099 1.00 0.00 C
|
| 213 |
+
ATOM 212 N GLY A 26 -13.668 -24.428 103.860 1.00 0.00 N
|
| 214 |
+
ATOM 213 CA GLY A 26 -13.607 -25.576 104.751 1.00 0.00 C
|
| 215 |
+
ATOM 214 C GLY A 26 -13.297 -25.201 106.187 1.00 0.00 C
|
| 216 |
+
ATOM 215 O GLY A 26 -13.147 -26.074 107.044 1.00 0.00 O
|
| 217 |
+
ATOM 216 N ARG A 27 -13.136 -23.952 106.474 1.00 0.00 N
|
| 218 |
+
ATOM 217 CA ARG A 27 -12.818 -23.603 107.855 1.00 0.00 C
|
| 219 |
+
ATOM 218 C ARG A 27 -13.991 -22.896 108.525 1.00 0.00 C
|
| 220 |
+
ATOM 219 CB ARG A 27 -11.571 -22.718 107.914 1.00 0.00 C
|
| 221 |
+
ATOM 220 O ARG A 27 -13.855 -21.765 108.994 1.00 0.00 O
|
| 222 |
+
ATOM 221 CG ARG A 27 -10.308 -23.400 107.409 1.00 0.00 C
|
| 223 |
+
ATOM 222 CD ARG A 27 -9.889 -24.551 108.312 1.00 0.00 C
|
| 224 |
+
ATOM 223 NE ARG A 27 -9.624 -24.098 109.675 1.00 0.00 N
|
| 225 |
+
ATOM 224 NH1 ARG A 27 -7.392 -23.628 109.306 1.00 0.00 N
|
| 226 |
+
ATOM 225 NH2 ARG A 27 -8.315 -23.281 111.376 1.00 0.00 N
|
| 227 |
+
ATOM 226 CZ ARG A 27 -8.445 -23.670 110.116 1.00 0.00 C
|
| 228 |
+
ATOM 227 N SER A 28 -15.067 -23.616 108.573 1.00 0.00 N
|
| 229 |
+
ATOM 228 CA SER A 28 -16.308 -23.117 109.156 1.00 0.00 C
|
| 230 |
+
ATOM 229 C SER A 28 -16.193 -22.986 110.671 1.00 0.00 C
|
| 231 |
+
ATOM 230 CB SER A 28 -17.475 -24.040 108.804 1.00 0.00 C
|
| 232 |
+
ATOM 231 O SER A 28 -17.095 -22.457 111.324 1.00 0.00 O
|
| 233 |
+
ATOM 232 OG SER A 28 -17.219 -25.364 109.240 1.00 0.00 O
|
| 234 |
+
ATOM 233 N ASP A 29 -15.033 -23.472 111.171 1.00 0.00 N
|
| 235 |
+
ATOM 234 CA ASP A 29 -14.806 -23.368 112.610 1.00 0.00 C
|
| 236 |
+
ATOM 235 C ASP A 29 -14.018 -22.106 112.952 1.00 0.00 C
|
| 237 |
+
ATOM 236 CB ASP A 29 -14.068 -24.605 113.128 1.00 0.00 C
|
| 238 |
+
ATOM 237 O ASP A 29 -13.709 -21.857 114.118 1.00 0.00 O
|
| 239 |
+
ATOM 238 CG ASP A 29 -12.709 -24.800 112.479 1.00 0.00 C
|
| 240 |
+
ATOM 239 OD1 ASP A 29 -12.607 -24.713 111.236 1.00 0.00 O
|
| 241 |
+
ATOM 240 OD2 ASP A 29 -11.730 -25.045 113.217 1.00 0.00 O
|
| 242 |
+
ATOM 241 N VAL A 30 -13.700 -21.255 111.979 1.00 0.00 N
|
| 243 |
+
ATOM 242 CA VAL A 30 -12.880 -20.070 112.207 1.00 0.00 C
|
| 244 |
+
ATOM 243 C VAL A 30 -13.713 -18.812 111.970 1.00 0.00 C
|
| 245 |
+
ATOM 244 CB VAL A 30 -11.630 -20.061 111.298 1.00 0.00 C
|
| 246 |
+
ATOM 245 O VAL A 30 -14.406 -18.701 110.956 1.00 0.00 O
|
| 247 |
+
ATOM 246 CG1 VAL A 30 -10.832 -18.773 111.492 1.00 0.00 C
|
| 248 |
+
ATOM 247 CG2 VAL A 30 -10.758 -21.282 111.580 1.00 0.00 C
|
| 249 |
+
ATOM 248 N LEU A 31 -13.626 -17.956 112.881 1.00 0.00 N
|
| 250 |
+
ATOM 249 CA LEU A 31 -14.256 -16.642 112.822 1.00 0.00 C
|
| 251 |
+
ATOM 250 C LEU A 31 -13.208 -15.540 112.702 1.00 0.00 C
|
| 252 |
+
ATOM 251 CB LEU A 31 -15.122 -16.406 114.062 1.00 0.00 C
|
| 253 |
+
ATOM 252 O LEU A 31 -12.241 -15.512 113.465 1.00 0.00 O
|
| 254 |
+
ATOM 253 CG LEU A 31 -15.933 -15.109 114.087 1.00 0.00 C
|
| 255 |
+
ATOM 254 CD1 LEU A 31 -16.985 -15.121 112.984 1.00 0.00 C
|
| 256 |
+
ATOM 255 CD2 LEU A 31 -16.583 -14.911 115.452 1.00 0.00 C
|
| 257 |
+
ATOM 256 N VAL A 32 -13.366 -14.695 111.704 1.00 0.00 N
|
| 258 |
+
ATOM 257 CA VAL A 32 -12.523 -13.511 111.564 1.00 0.00 C
|
| 259 |
+
ATOM 258 C VAL A 32 -13.170 -12.327 112.276 1.00 0.00 C
|
| 260 |
+
ATOM 259 CB VAL A 32 -12.269 -13.168 110.079 1.00 0.00 C
|
| 261 |
+
ATOM 260 O VAL A 32 -14.325 -11.988 112.004 1.00 0.00 O
|
| 262 |
+
ATOM 261 CG1 VAL A 32 -11.425 -11.901 109.954 1.00 0.00 C
|
| 263 |
+
ATOM 262 CG2 VAL A 32 -11.591 -14.338 109.369 1.00 0.00 C
|
| 264 |
+
ATOM 263 N VAL A 33 -12.466 -11.790 113.154 1.00 0.00 N
|
| 265 |
+
ATOM 264 CA VAL A 33 -12.922 -10.612 113.884 1.00 0.00 C
|
| 266 |
+
ATOM 265 C VAL A 33 -12.019 -9.422 113.565 1.00 0.00 C
|
| 267 |
+
ATOM 266 CB VAL A 33 -12.951 -10.864 115.408 1.00 0.00 C
|
| 268 |
+
ATOM 267 O VAL A 33 -10.805 -9.483 113.776 1.00 0.00 O
|
| 269 |
+
ATOM 268 CG1 VAL A 33 -13.510 -9.650 116.147 1.00 0.00 C
|
| 270 |
+
ATOM 269 CG2 VAL A 33 -13.771 -12.112 115.726 1.00 0.00 C
|
| 271 |
+
ATOM 270 N VAL A 34 -12.587 -8.401 113.049 1.00 0.00 N
|
| 272 |
+
ATOM 271 CA VAL A 34 -11.845 -7.159 112.861 1.00 0.00 C
|
| 273 |
+
ATOM 272 C VAL A 34 -12.045 -6.249 114.070 1.00 0.00 C
|
| 274 |
+
ATOM 273 CB VAL A 34 -12.277 -6.431 111.568 1.00 0.00 C
|
| 275 |
+
ATOM 274 O VAL A 34 -13.174 -5.863 114.385 1.00 0.00 O
|
| 276 |
+
ATOM 275 CG1 VAL A 34 -11.500 -5.126 111.397 1.00 0.00 C
|
| 277 |
+
ATOM 276 CG2 VAL A 34 -12.078 -7.337 110.354 1.00 0.00 C
|
| 278 |
+
ATOM 277 N VAL A 35 -10.961 -6.007 114.742 1.00 0.00 N
|
| 279 |
+
ATOM 278 CA VAL A 35 -10.939 -5.076 115.865 1.00 0.00 C
|
| 280 |
+
ATOM 279 C VAL A 35 -10.700 -3.656 115.355 1.00 0.00 C
|
| 281 |
+
ATOM 280 CB VAL A 35 -9.855 -5.460 116.898 1.00 0.00 C
|
| 282 |
+
ATOM 281 O VAL A 35 -9.680 -3.382 114.720 1.00 0.00 O
|
| 283 |
+
ATOM 282 CG1 VAL A 35 -9.923 -4.543 118.118 1.00 0.00 C
|
| 284 |
+
ATOM 283 CG2 VAL A 35 -10.010 -6.921 117.314 1.00 0.00 C
|
| 285 |
+
ATOM 284 N SER A 36 -11.580 -2.794 115.573 1.00 0.00 N
|
| 286 |
+
ATOM 285 CA SER A 36 -11.436 -1.395 115.185 1.00 0.00 C
|
| 287 |
+
ATOM 286 C SER A 36 -11.344 -0.489 116.408 1.00 0.00 C
|
| 288 |
+
ATOM 287 CB SER A 36 -12.609 -0.959 114.304 1.00 0.00 C
|
| 289 |
+
ATOM 288 O SER A 36 -12.182 -0.566 117.309 1.00 0.00 O
|
| 290 |
+
ATOM 289 OG SER A 36 -12.634 -1.702 113.097 1.00 0.00 O
|
| 291 |
+
ATOM 290 N MET A 37 -10.349 0.324 116.416 1.00 0.00 N
|
| 292 |
+
ATOM 291 CA MET A 37 -10.117 1.279 117.495 1.00 0.00 C
|
| 293 |
+
ATOM 292 C MET A 37 -10.210 2.713 116.984 1.00 0.00 C
|
| 294 |
+
ATOM 293 CB MET A 37 -8.751 1.042 118.141 1.00 0.00 C
|
| 295 |
+
ATOM 294 O MET A 37 -9.515 3.084 116.037 1.00 0.00 O
|
| 296 |
+
ATOM 295 CG MET A 37 -8.500 -0.406 118.529 1.00 0.00 C
|
| 297 |
+
ATOM 296 SD MET A 37 -6.819 -0.667 119.219 1.00 0.00 S
|
| 298 |
+
ATOM 297 CE MET A 37 -6.708 -2.475 119.115 1.00 0.00 C
|
| 299 |
+
ATOM 298 N LEU A 38 -11.050 3.504 117.620 1.00 0.00 N
|
| 300 |
+
ATOM 299 CA LEU A 38 -11.281 4.898 117.260 1.00 0.00 C
|
| 301 |
+
ATOM 300 C LEU A 38 -11.275 5.788 118.499 1.00 0.00 C
|
| 302 |
+
ATOM 301 CB LEU A 38 -12.613 5.046 116.519 1.00 0.00 C
|
| 303 |
+
ATOM 302 O LEU A 38 -11.621 5.339 119.593 1.00 0.00 O
|
| 304 |
+
ATOM 303 CG LEU A 38 -12.776 4.215 115.245 1.00 0.00 C
|
| 305 |
+
ATOM 304 CD1 LEU A 38 -13.877 3.177 115.428 1.00 0.00 C
|
| 306 |
+
ATOM 305 CD2 LEU A 38 -13.075 5.116 114.052 1.00 0.00 C
|
| 307 |
+
ATOM 306 N SER A 39 -10.887 7.014 118.182 1.00 0.00 N
|
| 308 |
+
ATOM 307 CA SER A 39 -10.850 7.947 119.304 1.00 0.00 C
|
| 309 |
+
ATOM 308 C SER A 39 -11.508 9.275 118.941 1.00 0.00 C
|
| 310 |
+
ATOM 309 CB SER A 39 -9.408 8.189 119.753 1.00 0.00 C
|
| 311 |
+
ATOM 310 O SER A 39 -11.301 9.797 117.844 1.00 0.00 O
|
| 312 |
+
ATOM 311 OG SER A 39 -9.352 9.207 120.737 1.00 0.00 O
|
| 313 |
+
ATOM 312 N THR A 40 -12.312 9.826 119.884 1.00 0.00 N
|
| 314 |
+
ATOM 313 CA THR A 40 -12.854 11.180 119.835 1.00 0.00 C
|
| 315 |
+
ATOM 314 C THR A 40 -12.331 12.014 121.000 1.00 0.00 C
|
| 316 |
+
ATOM 315 CB THR A 40 -14.394 11.165 119.860 1.00 0.00 C
|
| 317 |
+
ATOM 316 O THR A 40 -12.934 13.024 121.367 1.00 0.00 O
|
| 318 |
+
ATOM 317 CG2 THR A 40 -14.959 10.475 118.624 1.00 0.00 C
|
| 319 |
+
ATOM 318 OG1 THR A 40 -14.840 10.469 121.030 1.00 0.00 O
|
| 320 |
+
ATOM 319 N ALA A 41 -11.319 11.565 121.585 1.00 0.00 N
|
| 321 |
+
ATOM 320 CA ALA A 41 -10.691 12.283 122.691 1.00 0.00 C
|
| 322 |
+
ATOM 321 C ALA A 41 -9.930 13.507 122.189 1.00 0.00 C
|
| 323 |
+
ATOM 322 CB ALA A 41 -9.753 11.356 123.461 1.00 0.00 C
|
| 324 |
+
ATOM 323 O ALA A 41 -9.369 13.489 121.091 1.00 0.00 O
|
| 325 |
+
ATOM 324 N PRO A 42 -9.887 14.586 123.011 1.00 0.00 N
|
| 326 |
+
ATOM 325 CA PRO A 42 -9.158 15.793 122.615 1.00 0.00 C
|
| 327 |
+
ATOM 326 C PRO A 42 -7.643 15.605 122.646 1.00 0.00 C
|
| 328 |
+
ATOM 327 CB PRO A 42 -9.601 16.829 123.652 1.00 0.00 C
|
| 329 |
+
ATOM 328 O PRO A 42 -6.907 16.395 122.047 1.00 0.00 O
|
| 330 |
+
ATOM 329 CG PRO A 42 -10.039 16.023 124.833 1.00 0.00 C
|
| 331 |
+
ATOM 330 CD PRO A 42 -10.616 14.727 124.339 1.00 0.00 C
|
| 332 |
+
ATOM 331 N GLN A 43 -7.086 14.624 123.303 1.00 0.00 N
|
| 333 |
+
ATOM 332 CA GLN A 43 -5.666 14.296 123.364 1.00 0.00 C
|
| 334 |
+
ATOM 333 C GLN A 43 -5.362 13.022 122.583 1.00 0.00 C
|
| 335 |
+
ATOM 334 CB GLN A 43 -5.212 14.141 124.817 1.00 0.00 C
|
| 336 |
+
ATOM 335 O GLN A 43 -6.227 12.157 122.433 1.00 0.00 O
|
| 337 |
+
ATOM 336 CG GLN A 43 -5.433 15.387 125.666 1.00 0.00 C
|
| 338 |
+
ATOM 337 CD GLN A 43 -5.003 15.197 127.108 1.00 0.00 C
|
| 339 |
+
ATOM 338 NE2 GLN A 43 -5.541 16.022 128.001 1.00 0.00 N
|
| 340 |
+
ATOM 339 OE1 GLN A 43 -4.194 14.316 127.419 1.00 0.00 O
|
| 341 |
+
ATOM 340 N PRO A 44 -4.135 12.956 122.100 1.00 0.00 N
|
| 342 |
+
ATOM 341 CA PRO A 44 -3.730 11.718 121.430 1.00 0.00 C
|
| 343 |
+
ATOM 342 C PRO A 44 -3.714 10.516 122.372 1.00 0.00 C
|
| 344 |
+
ATOM 343 CB PRO A 44 -2.321 12.035 120.924 1.00 0.00 C
|
| 345 |
+
ATOM 344 O PRO A 44 -3.483 10.672 123.573 1.00 0.00 O
|
| 346 |
+
ATOM 345 CG PRO A 44 -1.849 13.160 121.788 1.00 0.00 C
|
| 347 |
+
ATOM 346 CD PRO A 44 -3.047 13.937 122.256 1.00 0.00 C
|
| 348 |
+
ATOM 347 N ILE A 45 -4.027 9.400 121.868 1.00 0.00 N
|
| 349 |
+
ATOM 348 CA ILE A 45 -3.877 8.124 122.559 1.00 0.00 C
|
| 350 |
+
ATOM 349 C ILE A 45 -2.657 7.383 122.016 1.00 0.00 C
|
| 351 |
+
ATOM 350 CB ILE A 45 -5.143 7.250 122.413 1.00 0.00 C
|
| 352 |
+
ATOM 351 O ILE A 45 -2.520 7.206 120.802 1.00 0.00 O
|
| 353 |
+
ATOM 352 CG1 ILE A 45 -6.374 8.003 122.930 1.00 0.00 C
|
| 354 |
+
ATOM 353 CG2 ILE A 45 -4.967 5.918 123.149 1.00 0.00 C
|
| 355 |
+
ATOM 354 CD1 ILE A 45 -7.677 7.227 122.795 1.00 0.00 C
|
| 356 |
+
ATOM 355 N ARG A 46 -1.743 6.892 122.901 1.00 0.00 N
|
| 357 |
+
ATOM 356 CA ARG A 46 -0.490 6.267 122.486 1.00 0.00 C
|
| 358 |
+
ATOM 357 C ARG A 46 -0.277 4.938 123.203 1.00 0.00 C
|
| 359 |
+
ATOM 358 CB ARG A 46 0.692 7.202 122.754 1.00 0.00 C
|
| 360 |
+
ATOM 359 O ARG A 46 -0.942 4.651 124.200 1.00 0.00 O
|
| 361 |
+
ATOM 360 CG ARG A 46 0.599 8.536 122.030 1.00 0.00 C
|
| 362 |
+
ATOM 361 CD ARG A 46 1.752 9.459 122.399 1.00 0.00 C
|
| 363 |
+
ATOM 362 NE ARG A 46 1.516 10.825 121.941 1.00 0.00 N
|
| 364 |
+
ATOM 363 NH1 ARG A 46 3.525 11.655 122.723 1.00 0.00 N
|
| 365 |
+
ATOM 364 NH2 ARG A 46 2.048 13.040 121.651 1.00 0.00 N
|
| 366 |
+
ATOM 365 CZ ARG A 46 2.363 11.837 122.106 1.00 0.00 C
|
| 367 |
+
ATOM 366 N ASN A 47 0.631 4.145 122.659 1.00 0.00 N
|
| 368 |
+
ATOM 367 CA ASN A 47 1.051 2.882 123.256 1.00 0.00 C
|
| 369 |
+
ATOM 368 C ASN A 47 -0.133 1.945 123.477 1.00 0.00 C
|
| 370 |
+
ATOM 369 CB ASN A 47 1.785 3.130 124.576 1.00 0.00 C
|
| 371 |
+
ATOM 370 O ASN A 47 -0.287 1.377 124.560 1.00 0.00 O
|
| 372 |
+
ATOM 371 CG ASN A 47 2.999 4.022 124.410 1.00 0.00 C
|
| 373 |
+
ATOM 372 ND2 ASN A 47 3.191 4.942 125.349 1.00 0.00 N
|
| 374 |
+
ATOM 373 OD1 ASN A 47 3.757 3.886 123.446 1.00 0.00 O
|
| 375 |
+
ATOM 374 N ILE A 48 -0.971 1.879 122.425 1.00 0.00 N
|
| 376 |
+
ATOM 375 CA ILE A 48 -2.147 1.019 122.496 1.00 0.00 C
|
| 377 |
+
ATOM 376 C ILE A 48 -1.727 -0.442 122.350 1.00 0.00 C
|
| 378 |
+
ATOM 377 CB ILE A 48 -3.185 1.390 121.412 1.00 0.00 C
|
| 379 |
+
ATOM 378 O ILE A 48 -1.041 -0.805 121.392 1.00 0.00 O
|
| 380 |
+
ATOM 379 CG1 ILE A 48 -3.686 2.823 121.620 1.00 0.00 C
|
| 381 |
+
ATOM 380 CG2 ILE A 48 -4.349 0.395 121.417 1.00 0.00 C
|
| 382 |
+
ATOM 381 CD1 ILE A 48 -4.440 3.395 120.428 1.00 0.00 C
|
| 383 |
+
ATOM 382 N VAL A 49 -2.138 -1.282 123.241 1.00 0.00 N
|
| 384 |
+
ATOM 383 CA VAL A 49 -1.948 -2.727 123.181 1.00 0.00 C
|
| 385 |
+
ATOM 384 C VAL A 49 -3.253 -3.436 123.533 1.00 0.00 C
|
| 386 |
+
ATOM 385 CB VAL A 49 -0.817 -3.191 124.127 1.00 0.00 C
|
| 387 |
+
ATOM 386 O VAL A 49 -3.773 -3.279 124.640 1.00 0.00 O
|
| 388 |
+
ATOM 387 CG1 VAL A 49 -0.630 -4.705 124.044 1.00 0.00 C
|
| 389 |
+
ATOM 388 CG2 VAL A 49 0.487 -2.469 123.793 1.00 0.00 C
|
| 390 |
+
ATOM 389 N PHE A 50 -3.767 -4.096 122.587 1.00 0.00 N
|
| 391 |
+
ATOM 390 CA PHE A 50 -4.951 -4.928 122.768 1.00 0.00 C
|
| 392 |
+
ATOM 391 C PHE A 50 -4.584 -6.406 122.733 1.00 0.00 C
|
| 393 |
+
ATOM 392 CB PHE A 50 -5.994 -4.621 121.688 1.00 0.00 C
|
| 394 |
+
ATOM 393 O PHE A 50 -4.012 -6.887 121.753 1.00 0.00 O
|
| 395 |
+
ATOM 394 CG PHE A 50 -7.262 -5.421 121.824 1.00 0.00 C
|
| 396 |
+
ATOM 395 CD1 PHE A 50 -8.297 -4.975 122.636 1.00 0.00 C
|
| 397 |
+
ATOM 396 CD2 PHE A 50 -7.417 -6.618 121.139 1.00 0.00 C
|
| 398 |
+
ATOM 397 CE1 PHE A 50 -9.472 -5.713 122.763 1.00 0.00 C
|
| 399 |
+
ATOM 398 CE2 PHE A 50 -8.588 -7.362 121.262 1.00 0.00 C
|
| 400 |
+
ATOM 399 CZ PHE A 50 -9.613 -6.908 122.075 1.00 0.00 C
|
| 401 |
+
ATOM 400 N GLN A 51 -4.899 -7.119 123.728 1.00 0.00 N
|
| 402 |
+
ATOM 401 CA GLN A 51 -4.672 -8.556 123.838 1.00 0.00 C
|
| 403 |
+
ATOM 402 C GLN A 51 -5.976 -9.300 124.109 1.00 0.00 C
|
| 404 |
+
ATOM 403 CB GLN A 51 -3.657 -8.856 124.943 1.00 0.00 C
|
| 405 |
+
ATOM 404 O GLN A 51 -6.910 -8.736 124.683 1.00 0.00 O
|
| 406 |
+
ATOM 405 CG GLN A 51 -2.291 -8.224 124.712 1.00 0.00 C
|
| 407 |
+
ATOM 406 CD GLN A 51 -1.337 -8.447 125.871 1.00 0.00 C
|
| 408 |
+
ATOM 407 NE2 GLN A 51 -0.210 -9.095 125.596 1.00 0.00 N
|
| 409 |
+
ATOM 408 OE1 GLN A 51 -1.611 -8.038 127.004 1.00 0.00 O
|
| 410 |
+
ATOM 409 N SER A 52 -5.997 -10.544 123.691 1.00 0.00 N
|
| 411 |
+
ATOM 410 CA SER A 52 -7.190 -11.366 123.872 1.00 0.00 C
|
| 412 |
+
ATOM 411 C SER A 52 -6.824 -12.794 124.261 1.00 0.00 C
|
| 413 |
+
ATOM 412 CB SER A 52 -8.032 -11.377 122.595 1.00 0.00 C
|
| 414 |
+
ATOM 413 O SER A 52 -5.757 -13.290 123.892 1.00 0.00 O
|
| 415 |
+
ATOM 414 OG SER A 52 -7.316 -11.971 121.525 1.00 0.00 O
|
| 416 |
+
ATOM 415 N ALA A 53 -7.637 -13.376 124.990 1.00 0.00 N
|
| 417 |
+
ATOM 416 CA ALA A 53 -7.513 -14.768 125.413 1.00 0.00 C
|
| 418 |
+
ATOM 417 C ALA A 53 -8.860 -15.482 125.350 1.00 0.00 C
|
| 419 |
+
ATOM 418 CB ALA A 53 -6.939 -14.845 126.826 1.00 0.00 C
|
| 420 |
+
ATOM 419 O ALA A 53 -9.910 -14.859 125.520 1.00 0.00 O
|
| 421 |
+
ATOM 420 N VAL A 54 -8.796 -16.831 125.142 1.00 0.00 N
|
| 422 |
+
ATOM 421 CA VAL A 54 -9.989 -17.669 125.070 1.00 0.00 C
|
| 423 |
+
ATOM 422 C VAL A 54 -9.763 -18.959 125.854 1.00 0.00 C
|
| 424 |
+
ATOM 423 CB VAL A 54 -10.365 -17.994 123.607 1.00 0.00 C
|
| 425 |
+
ATOM 424 O VAL A 54 -8.628 -19.285 126.213 1.00 0.00 O
|
| 426 |
+
ATOM 425 CG1 VAL A 54 -10.772 -16.724 122.860 1.00 0.00 C
|
| 427 |
+
ATOM 426 CG2 VAL A 54 -9.203 -18.687 122.898 1.00 0.00 C
|
| 428 |
+
ATOM 427 N PRO A 55 -10.809 -19.667 126.111 1.00 0.00 N
|
| 429 |
+
ATOM 428 CA PRO A 55 -10.629 -20.961 126.773 1.00 0.00 C
|
| 430 |
+
ATOM 429 C PRO A 55 -9.760 -21.921 125.964 1.00 0.00 C
|
| 431 |
+
ATOM 430 CB PRO A 55 -12.058 -21.494 126.900 1.00 0.00 C
|
| 432 |
+
ATOM 431 O PRO A 55 -9.689 -21.813 124.738 1.00 0.00 O
|
| 433 |
+
ATOM 432 CG PRO A 55 -12.921 -20.273 126.914 1.00 0.00 C
|
| 434 |
+
ATOM 433 CD PRO A 55 -12.321 -19.255 125.987 1.00 0.00 C
|
| 435 |
+
ATOM 434 N LYS A 56 -9.265 -22.894 126.644 1.00 0.00 N
|
| 436 |
+
ATOM 435 CA LYS A 56 -8.257 -23.792 126.087 1.00 0.00 C
|
| 437 |
+
ATOM 436 C LYS A 56 -8.823 -24.599 124.922 1.00 0.00 C
|
| 438 |
+
ATOM 437 CB LYS A 56 -7.722 -24.733 127.167 1.00 0.00 C
|
| 439 |
+
ATOM 438 O LYS A 56 -8.075 -25.044 124.049 1.00 0.00 O
|
| 440 |
+
ATOM 439 CG LYS A 56 -6.787 -24.065 128.164 1.00 0.00 C
|
| 441 |
+
ATOM 440 CD LYS A 56 -6.202 -25.074 129.144 1.00 0.00 C
|
| 442 |
+
ATOM 441 CE LYS A 56 -5.268 -24.405 130.144 1.00 0.00 C
|
| 443 |
+
ATOM 442 NZ LYS A 56 -4.743 -25.379 131.148 1.00 0.00 N
|
| 444 |
+
ATOM 443 N VAL A 57 -10.083 -24.808 124.915 1.00 0.00 N
|
| 445 |
+
ATOM 444 CA VAL A 57 -10.704 -25.626 123.879 1.00 0.00 C
|
| 446 |
+
ATOM 445 C VAL A 57 -10.804 -24.829 122.580 1.00 0.00 C
|
| 447 |
+
ATOM 446 CB VAL A 57 -12.104 -26.119 124.310 1.00 0.00 C
|
| 448 |
+
ATOM 447 O VAL A 57 -11.205 -25.366 121.545 1.00 0.00 O
|
| 449 |
+
ATOM 448 CG1 VAL A 57 -11.999 -27.072 125.500 1.00 0.00 C
|
| 450 |
+
ATOM 449 CG2 VAL A 57 -13.005 -24.934 124.649 1.00 0.00 C
|
| 451 |
+
ATOM 450 N MET A 58 -10.394 -23.536 122.623 1.00 0.00 N
|
| 452 |
+
ATOM 451 CA MET A 58 -10.357 -22.639 121.472 1.00 0.00 C
|
| 453 |
+
ATOM 452 C MET A 58 -8.941 -22.128 121.226 1.00 0.00 C
|
| 454 |
+
ATOM 453 CB MET A 58 -11.310 -21.460 121.677 1.00 0.00 C
|
| 455 |
+
ATOM 454 O MET A 58 -8.053 -22.323 122.059 1.00 0.00 O
|
| 456 |
+
ATOM 455 CG MET A 58 -12.756 -21.872 121.900 1.00 0.00 C
|
| 457 |
+
ATOM 456 SD MET A 58 -13.869 -20.433 122.138 1.00 0.00 S
|
| 458 |
+
ATOM 457 CE MET A 58 -15.383 -21.284 122.663 1.00 0.00 C
|
| 459 |
+
ATOM 458 N LYS A 59 -8.815 -21.519 120.039 1.00 0.00 N
|
| 460 |
+
ATOM 459 CA LYS A 59 -7.554 -20.859 119.709 1.00 0.00 C
|
| 461 |
+
ATOM 460 C LYS A 59 -7.793 -19.444 119.191 1.00 0.00 C
|
| 462 |
+
ATOM 461 CB LYS A 59 -6.778 -21.674 118.672 1.00 0.00 C
|
| 463 |
+
ATOM 462 O LYS A 59 -8.740 -19.204 118.439 1.00 0.00 O
|
| 464 |
+
ATOM 463 CG LYS A 59 -6.335 -23.043 119.164 1.00 0.00 C
|
| 465 |
+
ATOM 464 CD LYS A 59 -5.510 -23.775 118.114 1.00 0.00 C
|
| 466 |
+
ATOM 465 CE LYS A 59 -5.114 -25.168 118.583 1.00 0.00 C
|
| 467 |
+
ATOM 466 NZ LYS A 59 -4.305 -25.890 117.556 1.00 0.00 N
|
| 468 |
+
ATOM 467 N VAL A 60 -6.938 -18.572 119.593 1.00 0.00 N
|
| 469 |
+
ATOM 468 CA VAL A 60 -7.057 -17.196 119.120 1.00 0.00 C
|
| 470 |
+
ATOM 469 C VAL A 60 -5.696 -16.698 118.638 1.00 0.00 C
|
| 471 |
+
ATOM 470 CB VAL A 60 -7.608 -16.263 120.221 1.00 0.00 C
|
| 472 |
+
ATOM 471 O VAL A 60 -4.671 -16.959 119.272 1.00 0.00 O
|
| 473 |
+
ATOM 472 CG1 VAL A 60 -6.657 -16.216 121.416 1.00 0.00 C
|
| 474 |
+
ATOM 473 CG2 VAL A 60 -7.840 -14.861 119.663 1.00 0.00 C
|
| 475 |
+
ATOM 474 N LYS A 61 -5.680 -16.080 117.593 1.00 0.00 N
|
| 476 |
+
ATOM 475 CA LYS A 61 -4.500 -15.427 117.032 1.00 0.00 C
|
| 477 |
+
ATOM 476 C LYS A 61 -4.783 -13.963 116.711 1.00 0.00 C
|
| 478 |
+
ATOM 477 CB LYS A 61 -4.029 -16.158 115.774 1.00 0.00 C
|
| 479 |
+
ATOM 478 O LYS A 61 -5.741 -13.652 116.000 1.00 0.00 O
|
| 480 |
+
ATOM 479 CG LYS A 61 -2.733 -15.615 115.191 1.00 0.00 C
|
| 481 |
+
ATOM 480 CD LYS A 61 -2.257 -16.451 114.010 1.00 0.00 C
|
| 482 |
+
ATOM 481 CE LYS A 61 -0.952 -15.916 113.435 1.00 0.00 C
|
| 483 |
+
ATOM 482 NZ LYS A 61 -0.462 -16.755 112.300 1.00 0.00 N
|
| 484 |
+
ATOM 483 N LEU A 62 -3.920 -13.149 117.233 1.00 0.00 N
|
| 485 |
+
ATOM 484 CA LEU A 62 -3.999 -11.723 116.938 1.00 0.00 C
|
| 486 |
+
ATOM 485 C LEU A 62 -2.909 -11.311 115.954 1.00 0.00 C
|
| 487 |
+
ATOM 486 CB LEU A 62 -3.879 -10.902 118.224 1.00 0.00 C
|
| 488 |
+
ATOM 487 O LEU A 62 -1.723 -11.536 116.204 1.00 0.00 O
|
| 489 |
+
ATOM 488 CG LEU A 62 -5.123 -10.842 119.110 1.00 0.00 C
|
| 490 |
+
ATOM 489 CD1 LEU A 62 -4.750 -10.402 120.522 1.00 0.00 C
|
| 491 |
+
ATOM 490 CD2 LEU A 62 -6.163 -9.904 118.510 1.00 0.00 C
|
| 492 |
+
ATOM 491 N GLN A 63 -3.271 -10.810 114.892 1.00 0.00 N
|
| 493 |
+
ATOM 492 CA GLN A 63 -2.306 -10.223 113.969 1.00 0.00 C
|
| 494 |
+
ATOM 493 C GLN A 63 -1.815 -8.869 114.473 1.00 0.00 C
|
| 495 |
+
ATOM 494 CB GLN A 63 -2.916 -10.075 112.575 1.00 0.00 C
|
| 496 |
+
ATOM 495 O GLN A 63 -2.464 -8.241 115.313 1.00 0.00 O
|
| 497 |
+
ATOM 496 CG GLN A 63 -3.431 -11.382 111.987 1.00 0.00 C
|
| 498 |
+
ATOM 497 CD GLN A 63 -2.327 -12.395 111.752 1.00 0.00 C
|
| 499 |
+
ATOM 498 NE2 GLN A 63 -2.591 -13.651 112.095 1.00 0.00 N
|
| 500 |
+
ATOM 499 OE1 GLN A 63 -1.245 -12.052 111.264 1.00 0.00 O
|
| 501 |
+
ATOM 500 N PRO A 64 -0.684 -8.400 114.022 1.00 0.00 N
|
| 502 |
+
ATOM 501 CA PRO A 64 -0.232 -7.065 114.422 1.00 0.00 C
|
| 503 |
+
ATOM 502 C PRO A 64 -1.225 -5.968 114.041 1.00 0.00 C
|
| 504 |
+
ATOM 503 CB PRO A 64 1.085 -6.896 113.663 1.00 0.00 C
|
| 505 |
+
ATOM 504 O PRO A 64 -1.843 -6.033 112.975 1.00 0.00 O
|
| 506 |
+
ATOM 505 CG PRO A 64 1.561 -8.291 113.409 1.00 0.00 C
|
| 507 |
+
ATOM 506 CD PRO A 64 0.364 -9.168 113.177 1.00 0.00 C
|
| 508 |
+
ATOM 507 N PRO A 65 -1.363 -5.066 114.923 1.00 0.00 N
|
| 509 |
+
ATOM 508 CA PRO A 65 -2.264 -3.955 114.607 1.00 0.00 C
|
| 510 |
+
ATOM 509 C PRO A 65 -1.720 -3.049 113.504 1.00 0.00 C
|
| 511 |
+
ATOM 510 CB PRO A 65 -2.367 -3.198 115.934 1.00 0.00 C
|
| 512 |
+
ATOM 511 O PRO A 65 -0.513 -3.038 113.249 1.00 0.00 O
|
| 513 |
+
ATOM 512 CG PRO A 65 -1.066 -3.457 116.624 1.00 0.00 C
|
| 514 |
+
ATOM 513 CD PRO A 65 -0.624 -4.854 116.298 1.00 0.00 C
|
| 515 |
+
ATOM 514 N SER A 66 -2.531 -2.257 112.913 1.00 0.00 N
|
| 516 |
+
ATOM 515 CA SER A 66 -2.125 -1.334 111.858 1.00 0.00 C
|
| 517 |
+
ATOM 516 C SER A 66 -1.348 -0.152 112.429 1.00 0.00 C
|
| 518 |
+
ATOM 517 CB SER A 66 -3.345 -0.829 111.088 1.00 0.00 C
|
| 519 |
+
ATOM 518 O SER A 66 -0.709 0.595 111.683 1.00 0.00 O
|
| 520 |
+
ATOM 519 OG SER A 66 -4.192 -0.066 111.931 1.00 0.00 O
|
| 521 |
+
ATOM 520 N GLY A 67 -1.383 0.038 113.689 1.00 0.00 N
|
| 522 |
+
ATOM 521 CA GLY A 67 -0.710 1.104 114.414 1.00 0.00 C
|
| 523 |
+
ATOM 522 C GLY A 67 -0.938 1.042 115.913 1.00 0.00 C
|
| 524 |
+
ATOM 523 O GLY A 67 -1.679 0.185 116.398 1.00 0.00 O
|
| 525 |
+
ATOM 524 N THR A 68 -0.318 1.960 116.628 1.00 0.00 N
|
| 526 |
+
ATOM 525 CA THR A 68 -0.425 1.907 118.082 1.00 0.00 C
|
| 527 |
+
ATOM 526 C THR A 68 -0.716 3.291 118.654 1.00 0.00 C
|
| 528 |
+
ATOM 527 CB THR A 68 0.861 1.347 118.717 1.00 0.00 C
|
| 529 |
+
ATOM 528 O THR A 68 -0.570 3.515 119.858 1.00 0.00 O
|
| 530 |
+
ATOM 529 CG2 THR A 68 1.118 -0.088 118.267 1.00 0.00 C
|
| 531 |
+
ATOM 530 OG1 THR A 68 1.973 2.162 118.329 1.00 0.00 O
|
| 532 |
+
ATOM 531 N GLU A 69 -1.066 4.191 117.788 1.00 0.00 N
|
| 533 |
+
ATOM 532 CA GLU A 69 -1.345 5.556 118.227 1.00 0.00 C
|
| 534 |
+
ATOM 533 C GLU A 69 -2.519 6.155 117.459 1.00 0.00 C
|
| 535 |
+
ATOM 534 CB GLU A 69 -0.104 6.437 118.063 1.00 0.00 C
|
| 536 |
+
ATOM 535 O GLU A 69 -2.704 5.866 116.275 1.00 0.00 O
|
| 537 |
+
ATOM 536 CG GLU A 69 1.115 5.933 118.823 1.00 0.00 C
|
| 538 |
+
ATOM 537 CD GLU A 69 2.303 6.878 118.748 1.00 0.00 C
|
| 539 |
+
ATOM 538 OE1 GLU A 69 2.174 7.968 118.143 1.00 0.00 O
|
| 540 |
+
ATOM 539 OE2 GLU A 69 3.370 6.528 119.299 1.00 0.00 O
|
| 541 |
+
ATOM 540 N LEU A 70 -3.338 6.897 118.114 1.00 0.00 N
|
| 542 |
+
ATOM 541 CA LEU A 70 -4.417 7.699 117.549 1.00 0.00 C
|
| 543 |
+
ATOM 542 C LEU A 70 -4.216 9.179 117.862 1.00 0.00 C
|
| 544 |
+
ATOM 543 CB LEU A 70 -5.772 7.231 118.089 1.00 0.00 C
|
| 545 |
+
ATOM 544 O LEU A 70 -3.956 9.545 119.010 1.00 0.00 O
|
| 546 |
+
ATOM 545 CG LEU A 70 -6.236 5.844 117.644 1.00 0.00 C
|
| 547 |
+
ATOM 546 CD1 LEU A 70 -7.374 5.354 118.533 1.00 0.00 C
|
| 548 |
+
ATOM 547 CD2 LEU A 70 -6.666 5.866 116.181 1.00 0.00 C
|
| 549 |
+
ATOM 548 N PRO A 71 -4.252 10.053 116.826 1.00 0.00 N
|
| 550 |
+
ATOM 549 CA PRO A 71 -4.100 11.489 117.078 1.00 0.00 C
|
| 551 |
+
ATOM 550 C PRO A 71 -5.272 12.079 117.858 1.00 0.00 C
|
| 552 |
+
ATOM 551 CB PRO A 71 -4.023 12.087 115.672 1.00 0.00 C
|
| 553 |
+
ATOM 552 O PRO A 71 -6.318 11.437 117.988 1.00 0.00 O
|
| 554 |
+
ATOM 553 CG PRO A 71 -4.834 11.165 114.819 1.00 0.00 C
|
| 555 |
+
ATOM 554 CD PRO A 71 -4.664 9.765 115.335 1.00 0.00 C
|
| 556 |
+
ATOM 555 N ALA A 72 -5.044 13.267 118.349 1.00 0.00 N
|
| 557 |
+
ATOM 556 CA ALA A 72 -6.137 14.028 118.948 1.00 0.00 C
|
| 558 |
+
ATOM 557 C ALA A 72 -7.266 14.250 117.945 1.00 0.00 C
|
| 559 |
+
ATOM 558 CB ALA A 72 -5.627 15.367 119.475 1.00 0.00 C
|
| 560 |
+
ATOM 559 O ALA A 72 -7.015 14.477 116.760 1.00 0.00 O
|
| 561 |
+
ATOM 560 N PHE A 73 -8.474 14.082 118.469 1.00 0.00 N
|
| 562 |
+
ATOM 561 CA PHE A 73 -9.651 14.215 117.619 1.00 0.00 C
|
| 563 |
+
ATOM 562 C PHE A 73 -9.712 15.602 116.992 1.00 0.00 C
|
| 564 |
+
ATOM 563 CB PHE A 73 -10.928 13.942 118.420 1.00 0.00 C
|
| 565 |
+
ATOM 564 O PHE A 73 -9.555 16.609 117.685 1.00 0.00 O
|
| 566 |
+
ATOM 565 CG PHE A 73 -12.193 14.120 117.625 1.00 0.00 C
|
| 567 |
+
ATOM 566 CD1 PHE A 73 -12.499 13.258 116.578 1.00 0.00 C
|
| 568 |
+
ATOM 567 CD2 PHE A 73 -13.076 15.149 117.924 1.00 0.00 C
|
| 569 |
+
ATOM 568 CE1 PHE A 73 -13.669 13.420 115.840 1.00 0.00 C
|
| 570 |
+
ATOM 569 CE2 PHE A 73 -14.248 15.316 117.190 1.00 0.00 C
|
| 571 |
+
ATOM 570 CZ PHE A 73 -14.542 14.452 116.148 1.00 0.00 C
|
| 572 |
+
ATOM 571 N ASN A 74 -9.841 15.607 115.731 1.00 0.00 N
|
| 573 |
+
ATOM 572 CA ASN A 74 -10.081 16.789 114.911 1.00 0.00 C
|
| 574 |
+
ATOM 573 C ASN A 74 -11.409 16.694 114.167 1.00 0.00 C
|
| 575 |
+
ATOM 574 CB ASN A 74 -8.932 16.999 113.922 1.00 0.00 C
|
| 576 |
+
ATOM 575 O ASN A 74 -11.572 15.852 113.282 1.00 0.00 O
|
| 577 |
+
ATOM 576 CG ASN A 74 -9.062 18.290 113.140 1.00 0.00 C
|
| 578 |
+
ATOM 577 ND2 ASN A 74 -7.944 18.788 112.626 1.00 0.00 N
|
| 579 |
+
ATOM 578 OD1 ASN A 74 -10.160 18.837 112.999 1.00 0.00 O
|
| 580 |
+
ATOM 579 N PRO A 75 -12.414 17.553 114.530 1.00 0.00 N
|
| 581 |
+
ATOM 580 CA PRO A 75 -13.748 17.439 113.935 1.00 0.00 C
|
| 582 |
+
ATOM 581 C PRO A 75 -13.751 17.725 112.436 1.00 0.00 C
|
| 583 |
+
ATOM 582 CB PRO A 75 -14.564 18.489 114.694 1.00 0.00 C
|
| 584 |
+
ATOM 583 O PRO A 75 -14.728 17.419 111.746 1.00 0.00 O
|
| 585 |
+
ATOM 584 CG PRO A 75 -13.549 19.445 115.232 1.00 0.00 C
|
| 586 |
+
ATOM 585 CD PRO A 75 -12.272 18.695 115.479 1.00 0.00 C
|
| 587 |
+
ATOM 586 N ILE A 76 -12.690 18.299 111.879 1.00 0.00 N
|
| 588 |
+
ATOM 587 CA ILE A 76 -12.631 18.696 110.477 1.00 0.00 C
|
| 589 |
+
ATOM 588 C ILE A 76 -12.166 17.516 109.626 1.00 0.00 C
|
| 590 |
+
ATOM 589 CB ILE A 76 -11.692 19.907 110.272 1.00 0.00 C
|
| 591 |
+
ATOM 590 O ILE A 76 -12.387 17.492 108.413 1.00 0.00 O
|
| 592 |
+
ATOM 591 CG1 ILE A 76 -12.172 21.101 111.105 1.00 0.00 C
|
| 593 |
+
ATOM 592 CG2 ILE A 76 -11.602 20.274 108.789 1.00 0.00 C
|
| 594 |
+
ATOM 593 CD1 ILE A 76 -11.187 22.260 111.149 1.00 0.00 C
|
| 595 |
+
ATOM 594 N VAL A 77 -11.427 16.528 110.212 1.00 0.00 N
|
| 596 |
+
ATOM 595 CA VAL A 77 -10.960 15.365 109.464 1.00 0.00 C
|
| 597 |
+
ATOM 596 C VAL A 77 -11.622 14.100 110.008 1.00 0.00 C
|
| 598 |
+
ATOM 597 CB VAL A 77 -9.422 15.229 109.526 1.00 0.00 C
|
| 599 |
+
ATOM 598 O VAL A 77 -12.057 14.067 111.161 1.00 0.00 O
|
| 600 |
+
ATOM 599 CG1 VAL A 77 -8.748 16.434 108.873 1.00 0.00 C
|
| 601 |
+
ATOM 600 CG2 VAL A 77 -8.960 15.074 110.973 1.00 0.00 C
|
| 602 |
+
ATOM 601 N HIS A 78 -11.759 13.088 109.158 1.00 0.00 N
|
| 603 |
+
ATOM 602 CA HIS A 78 -12.296 11.804 109.596 1.00 0.00 C
|
| 604 |
+
ATOM 603 C HIS A 78 -11.447 11.204 110.713 1.00 0.00 C
|
| 605 |
+
ATOM 604 CB HIS A 78 -12.382 10.830 108.421 1.00 0.00 C
|
| 606 |
+
ATOM 605 O HIS A 78 -10.217 11.280 110.672 1.00 0.00 O
|
| 607 |
+
ATOM 606 CG HIS A 78 -13.387 11.224 107.386 1.00 0.00 C
|
| 608 |
+
ATOM 607 CD2 HIS A 78 -13.232 11.611 106.098 1.00 0.00 C
|
| 609 |
+
ATOM 608 ND1 HIS A 78 -14.742 11.250 107.638 1.00 0.00 N
|
| 610 |
+
ATOM 609 CE1 HIS A 78 -15.378 11.637 106.545 1.00 0.00 C
|
| 611 |
+
ATOM 610 NE2 HIS A 78 -14.487 11.862 105.597 1.00 0.00 N
|
| 612 |
+
ATOM 611 N PRO A 79 -12.075 10.729 111.664 1.00 0.00 N
|
| 613 |
+
ATOM 612 CA PRO A 79 -11.281 10.137 112.744 1.00 0.00 C
|
| 614 |
+
ATOM 613 C PRO A 79 -10.370 9.012 112.257 1.00 0.00 C
|
| 615 |
+
ATOM 614 CB PRO A 79 -12.341 9.601 113.709 1.00 0.00 C
|
| 616 |
+
ATOM 615 O PRO A 79 -10.778 8.200 111.423 1.00 0.00 O
|
| 617 |
+
ATOM 616 CG PRO A 79 -13.580 10.369 113.379 1.00 0.00 C
|
| 618 |
+
ATOM 617 CD PRO A 79 -13.517 10.779 111.936 1.00 0.00 C
|
| 619 |
+
ATOM 618 N SER A 80 -9.198 9.043 112.735 1.00 0.00 N
|
| 620 |
+
ATOM 619 CA SER A 80 -8.264 7.954 112.470 1.00 0.00 C
|
| 621 |
+
ATOM 620 C SER A 80 -8.697 6.672 113.173 1.00 0.00 C
|
| 622 |
+
ATOM 621 CB SER A 80 -6.852 8.338 112.915 1.00 0.00 C
|
| 623 |
+
ATOM 622 O SER A 80 -9.358 6.721 114.212 1.00 0.00 O
|
| 624 |
+
ATOM 623 OG SER A 80 -6.388 9.467 112.196 1.00 0.00 O
|
| 625 |
+
ATOM 624 N ALA A 81 -8.399 5.562 112.528 1.00 0.00 N
|
| 626 |
+
ATOM 625 CA ALA A 81 -8.734 4.273 113.126 1.00 0.00 C
|
| 627 |
+
ATOM 626 C ALA A 81 -7.541 3.322 113.084 1.00 0.00 C
|
| 628 |
+
ATOM 627 CB ALA A 81 -9.933 3.650 112.414 1.00 0.00 C
|
| 629 |
+
ATOM 628 O ALA A 81 -6.724 3.381 112.162 1.00 0.00 O
|
| 630 |
+
ATOM 629 N ILE A 82 -7.352 2.557 114.109 1.00 0.00 N
|
| 631 |
+
ATOM 630 CA ILE A 82 -6.444 1.416 114.142 1.00 0.00 C
|
| 632 |
+
ATOM 631 C ILE A 82 -7.237 0.120 114.005 1.00 0.00 C
|
| 633 |
+
ATOM 632 CB ILE A 82 -5.608 1.398 115.442 1.00 0.00 C
|
| 634 |
+
ATOM 633 O ILE A 82 -8.302 -0.031 114.610 1.00 0.00 O
|
| 635 |
+
ATOM 634 CG1 ILE A 82 -4.647 2.592 115.476 1.00 0.00 C
|
| 636 |
+
ATOM 635 CG2 ILE A 82 -4.843 0.077 115.574 1.00 0.00 C
|
| 637 |
+
ATOM 636 CD1 ILE A 82 -4.024 2.847 116.842 1.00 0.00 C
|
| 638 |
+
ATOM 637 N THR A 83 -6.766 -0.789 113.173 1.00 0.00 N
|
| 639 |
+
ATOM 638 CA THR A 83 -7.433 -2.075 113.009 1.00 0.00 C
|
| 640 |
+
ATOM 639 C THR A 83 -6.489 -3.222 113.362 1.00 0.00 C
|
| 641 |
+
ATOM 640 CB THR A 83 -7.949 -2.257 111.569 1.00 0.00 C
|
| 642 |
+
ATOM 641 O THR A 83 -5.269 -3.083 113.260 1.00 0.00 O
|
| 643 |
+
ATOM 642 CG2 THR A 83 -9.028 -1.231 111.239 1.00 0.00 C
|
| 644 |
+
ATOM 643 OG1 THR A 83 -6.859 -2.100 110.653 1.00 0.00 O
|
| 645 |
+
ATOM 644 N GLN A 84 -7.011 -4.153 113.830 1.00 0.00 N
|
| 646 |
+
ATOM 645 CA GLN A 84 -6.328 -5.409 114.124 1.00 0.00 C
|
| 647 |
+
ATOM 646 C GLN A 84 -7.214 -6.607 113.794 1.00 0.00 C
|
| 648 |
+
ATOM 647 CB GLN A 84 -5.904 -5.459 115.593 1.00 0.00 C
|
| 649 |
+
ATOM 648 O GLN A 84 -8.440 -6.533 113.915 1.00 0.00 O
|
| 650 |
+
ATOM 649 CG GLN A 84 -4.966 -6.611 115.924 1.00 0.00 C
|
| 651 |
+
ATOM 650 CD GLN A 84 -4.366 -6.500 117.312 1.00 0.00 C
|
| 652 |
+
ATOM 651 NE2 GLN A 84 -3.228 -7.153 117.521 1.00 0.00 N
|
| 653 |
+
ATOM 652 OE1 GLN A 84 -4.921 -5.831 118.191 1.00 0.00 O
|
| 654 |
+
ATOM 653 N VAL A 85 -6.623 -7.656 113.331 1.00 0.00 N
|
| 655 |
+
ATOM 654 CA VAL A 85 -7.402 -8.836 112.970 1.00 0.00 C
|
| 656 |
+
ATOM 655 C VAL A 85 -7.210 -9.923 114.025 1.00 0.00 C
|
| 657 |
+
ATOM 656 CB VAL A 85 -7.008 -9.371 111.576 1.00 0.00 C
|
| 658 |
+
ATOM 657 O VAL A 85 -6.079 -10.243 114.398 1.00 0.00 O
|
| 659 |
+
ATOM 658 CG1 VAL A 85 -7.763 -10.661 111.260 1.00 0.00 C
|
| 660 |
+
ATOM 659 CG2 VAL A 85 -7.276 -8.316 110.504 1.00 0.00 C
|
| 661 |
+
ATOM 660 N LEU A 86 -8.272 -10.414 114.436 1.00 0.00 N
|
| 662 |
+
ATOM 661 CA LEU A 86 -8.351 -11.537 115.364 1.00 0.00 C
|
| 663 |
+
ATOM 662 C LEU A 86 -8.942 -12.767 114.683 1.00 0.00 C
|
| 664 |
+
ATOM 663 CB LEU A 86 -9.193 -11.164 116.588 1.00 0.00 C
|
| 665 |
+
ATOM 664 O LEU A 86 -10.001 -12.686 114.057 1.00 0.00 O
|
| 666 |
+
ATOM 665 CG LEU A 86 -9.334 -12.238 117.668 1.00 0.00 C
|
| 667 |
+
ATOM 666 CD1 LEU A 86 -9.567 -11.593 119.030 1.00 0.00 C
|
| 668 |
+
ATOM 667 CD2 LEU A 86 -10.468 -13.197 117.323 1.00 0.00 C
|
| 669 |
+
ATOM 668 N LEU A 87 -8.205 -13.867 114.692 1.00 0.00 N
|
| 670 |
+
ATOM 669 CA LEU A 87 -8.711 -15.143 114.200 1.00 0.00 C
|
| 671 |
+
ATOM 670 C LEU A 87 -9.064 -16.071 115.357 1.00 0.00 C
|
| 672 |
+
ATOM 671 CB LEU A 87 -7.680 -15.814 113.288 1.00 0.00 C
|
| 673 |
+
ATOM 672 O LEU A 87 -8.215 -16.369 116.200 1.00 0.00 O
|
| 674 |
+
ATOM 673 CG LEU A 87 -7.241 -15.017 112.059 1.00 0.00 C
|
| 675 |
+
ATOM 674 CD1 LEU A 87 -6.060 -15.701 111.378 1.00 0.00 C
|
| 676 |
+
ATOM 675 CD2 LEU A 87 -8.403 -14.850 111.086 1.00 0.00 C
|
| 677 |
+
ATOM 676 N LEU A 88 -10.221 -16.489 115.367 1.00 0.00 N
|
| 678 |
+
ATOM 677 CA LEU A 88 -10.723 -17.359 116.425 1.00 0.00 C
|
| 679 |
+
ATOM 678 C LEU A 88 -11.123 -18.720 115.866 1.00 0.00 C
|
| 680 |
+
ATOM 679 CB LEU A 88 -11.919 -16.712 117.129 1.00 0.00 C
|
| 681 |
+
ATOM 680 O LEU A 88 -11.993 -18.808 114.997 1.00 0.00 O
|
| 682 |
+
ATOM 681 CG LEU A 88 -12.589 -17.540 118.226 1.00 0.00 C
|
| 683 |
+
ATOM 682 CD1 LEU A 88 -11.601 -17.829 119.350 1.00 0.00 C
|
| 684 |
+
ATOM 683 CD2 LEU A 88 -13.822 -16.820 118.761 1.00 0.00 C
|
| 685 |
+
ATOM 684 N ALA A 89 -10.517 -19.719 116.345 1.00 0.00 N
|
| 686 |
+
ATOM 685 CA ALA A 89 -10.864 -21.092 115.988 1.00 0.00 C
|
| 687 |
+
ATOM 686 C ALA A 89 -11.648 -21.769 117.108 1.00 0.00 C
|
| 688 |
+
ATOM 687 CB ALA A 89 -9.607 -21.894 115.663 1.00 0.00 C
|
| 689 |
+
ATOM 688 O ALA A 89 -11.233 -21.738 118.270 1.00 0.00 O
|
| 690 |
+
ATOM 689 N ASN A 90 -12.735 -22.267 116.808 1.00 0.00 N
|
| 691 |
+
ATOM 690 CA ASN A 90 -13.629 -22.939 117.745 1.00 0.00 C
|
| 692 |
+
ATOM 691 C ASN A 90 -14.128 -24.269 117.188 1.00 0.00 C
|
| 693 |
+
ATOM 692 CB ASN A 90 -14.810 -22.035 118.102 1.00 0.00 C
|
| 694 |
+
ATOM 693 O ASN A 90 -15.298 -24.392 116.818 1.00 0.00 O
|
| 695 |
+
ATOM 694 CG ASN A 90 -15.703 -22.637 119.170 1.00 0.00 C
|
| 696 |
+
ATOM 695 ND2 ASN A 90 -16.885 -22.058 119.351 1.00 0.00 N
|
| 697 |
+
ATOM 696 OD1 ASN A 90 -15.335 -23.613 119.828 1.00 0.00 O
|
| 698 |
+
ATOM 697 N PRO A 91 -13.261 -25.360 117.144 1.00 0.00 N
|
| 699 |
+
ATOM 698 CA PRO A 91 -13.601 -26.634 116.505 1.00 0.00 C
|
| 700 |
+
ATOM 699 C PRO A 91 -14.742 -27.362 117.212 1.00 0.00 C
|
| 701 |
+
ATOM 700 CB PRO A 91 -12.300 -27.434 116.602 1.00 0.00 C
|
| 702 |
+
ATOM 701 O PRO A 91 -15.504 -28.092 116.571 1.00 0.00 O
|
| 703 |
+
ATOM 702 CG PRO A 91 -11.231 -26.406 116.787 1.00 0.00 C
|
| 704 |
+
ATOM 703 CD PRO A 91 -11.818 -25.238 117.529 1.00 0.00 C
|
| 705 |
+
ATOM 704 N GLN A 92 -14.935 -27.118 118.482 1.00 0.00 N
|
| 706 |
+
ATOM 705 CA GLN A 92 -15.938 -27.831 119.267 1.00 0.00 C
|
| 707 |
+
ATOM 706 C GLN A 92 -17.244 -27.046 119.332 1.00 0.00 C
|
| 708 |
+
ATOM 707 CB GLN A 92 -15.419 -28.106 120.680 1.00 0.00 C
|
| 709 |
+
ATOM 708 O GLN A 92 -18.183 -27.448 120.022 1.00 0.00 O
|
| 710 |
+
ATOM 709 CG GLN A 92 -14.209 -29.029 120.721 1.00 0.00 C
|
| 711 |
+
ATOM 710 CD GLN A 92 -13.809 -29.409 122.134 1.00 0.00 C
|
| 712 |
+
ATOM 711 NE2 GLN A 92 -12.713 -30.148 122.262 1.00 0.00 N
|
| 713 |
+
ATOM 712 OE1 GLN A 92 -14.480 -29.041 123.103 1.00 0.00 O
|
| 714 |
+
ATOM 713 N LYS A 93 -17.292 -25.936 118.711 1.00 0.00 N
|
| 715 |
+
ATOM 714 CA LYS A 93 -18.482 -25.100 118.579 1.00 0.00 C
|
| 716 |
+
ATOM 715 C LYS A 93 -19.070 -24.760 119.945 1.00 0.00 C
|
| 717 |
+
ATOM 716 CB LYS A 93 -19.534 -25.797 117.714 1.00 0.00 C
|
| 718 |
+
ATOM 717 O LYS A 93 -20.289 -24.793 120.129 1.00 0.00 O
|
| 719 |
+
ATOM 718 CG LYS A 93 -19.115 -25.987 116.264 1.00 0.00 C
|
| 720 |
+
ATOM 719 CD LYS A 93 -20.260 -26.533 115.419 1.00 0.00 C
|
| 721 |
+
ATOM 720 CE LYS A 93 -19.859 -26.672 113.957 1.00 0.00 C
|
| 722 |
+
ATOM 721 NZ LYS A 93 -20.977 -27.208 113.124 1.00 0.00 N
|
| 723 |
+
ATOM 722 N GLU A 94 -18.221 -24.479 120.882 1.00 0.00 N
|
| 724 |
+
ATOM 723 CA GLU A 94 -18.653 -24.025 122.200 1.00 0.00 C
|
| 725 |
+
ATOM 724 C GLU A 94 -18.948 -22.528 122.198 1.00 0.00 C
|
| 726 |
+
ATOM 725 CB GLU A 94 -17.593 -24.351 123.256 1.00 0.00 C
|
| 727 |
+
ATOM 726 O GLU A 94 -18.455 -21.794 121.341 1.00 0.00 O
|
| 728 |
+
ATOM 727 CG GLU A 94 -17.311 -25.839 123.404 1.00 0.00 C
|
| 729 |
+
ATOM 728 CD GLU A 94 -18.387 -26.579 124.182 1.00 0.00 C
|
| 730 |
+
ATOM 729 OE1 GLU A 94 -19.106 -25.940 124.982 1.00 0.00 O
|
| 731 |
+
ATOM 730 OE2 GLU A 94 -18.511 -27.810 123.991 1.00 0.00 O
|
| 732 |
+
ATOM 731 N LYS A 95 -19.704 -22.103 123.173 1.00 0.00 N
|
| 733 |
+
ATOM 732 CA LYS A 95 -19.967 -20.674 123.318 1.00 0.00 C
|
| 734 |
+
ATOM 733 C LYS A 95 -18.671 -19.894 123.520 1.00 0.00 C
|
| 735 |
+
ATOM 734 CB LYS A 95 -20.919 -20.421 124.487 1.00 0.00 C
|
| 736 |
+
ATOM 735 O LYS A 95 -17.842 -20.263 124.353 1.00 0.00 O
|
| 737 |
+
ATOM 736 CG LYS A 95 -21.328 -18.964 124.647 1.00 0.00 C
|
| 738 |
+
ATOM 737 CD LYS A 95 -22.322 -18.784 125.788 1.00 0.00 C
|
| 739 |
+
ATOM 738 CE LYS A 95 -22.715 -17.323 125.963 1.00 0.00 C
|
| 740 |
+
ATOM 739 NZ LYS A 95 -23.715 -17.146 127.058 1.00 0.00 N
|
| 741 |
+
ATOM 740 N VAL A 96 -18.593 -18.842 122.826 1.00 0.00 N
|
| 742 |
+
ATOM 741 CA VAL A 96 -17.361 -18.063 122.888 1.00 0.00 C
|
| 743 |
+
ATOM 742 C VAL A 96 -17.401 -17.129 124.097 1.00 0.00 C
|
| 744 |
+
ATOM 743 CB VAL A 96 -17.138 -17.249 121.594 1.00 0.00 C
|
| 745 |
+
ATOM 744 O VAL A 96 -18.390 -16.425 124.312 1.00 0.00 O
|
| 746 |
+
ATOM 745 CG1 VAL A 96 -15.878 -16.391 121.705 1.00 0.00 C
|
| 747 |
+
ATOM 746 CG2 VAL A 96 -17.049 -18.181 120.387 1.00 0.00 C
|
| 748 |
+
ATOM 747 N ARG A 97 -16.360 -17.172 124.828 1.00 0.00 N
|
| 749 |
+
ATOM 748 CA ARG A 97 -16.064 -16.213 125.888 1.00 0.00 C
|
| 750 |
+
ATOM 749 C ARG A 97 -14.644 -15.675 125.759 1.00 0.00 C
|
| 751 |
+
ATOM 750 CB ARG A 97 -16.258 -16.857 127.264 1.00 0.00 C
|
| 752 |
+
ATOM 751 O ARG A 97 -13.676 -16.387 126.036 1.00 0.00 O
|
| 753 |
+
ATOM 752 CG ARG A 97 -17.692 -17.269 127.555 1.00 0.00 C
|
| 754 |
+
ATOM 753 CD ARG A 97 -17.837 -17.857 128.951 1.00 0.00 C
|
| 755 |
+
ATOM 754 NE ARG A 97 -19.171 -18.411 129.167 1.00 0.00 N
|
| 756 |
+
ATOM 755 NH1 ARG A 97 -18.758 -19.108 131.330 1.00 0.00 N
|
| 757 |
+
ATOM 756 NH2 ARG A 97 -20.813 -19.463 130.380 1.00 0.00 N
|
| 758 |
+
ATOM 757 CZ ARG A 97 -19.577 -18.993 130.292 1.00 0.00 C
|
| 759 |
+
ATOM 758 N LEU A 98 -14.558 -14.483 125.363 1.00 0.00 N
|
| 760 |
+
ATOM 759 CA LEU A 98 -13.256 -13.871 125.124 1.00 0.00 C
|
| 761 |
+
ATOM 760 C LEU A 98 -12.911 -12.879 126.229 1.00 0.00 C
|
| 762 |
+
ATOM 761 CB LEU A 98 -13.237 -13.165 123.765 1.00 0.00 C
|
| 763 |
+
ATOM 762 O LEU A 98 -13.753 -12.073 126.632 1.00 0.00 O
|
| 764 |
+
ATOM 763 CG LEU A 98 -11.922 -12.493 123.369 1.00 0.00 C
|
| 765 |
+
ATOM 764 CD1 LEU A 98 -11.700 -12.607 121.864 1.00 0.00 C
|
| 766 |
+
ATOM 765 CD2 LEU A 98 -11.915 -11.032 123.806 1.00 0.00 C
|
| 767 |
+
ATOM 766 N ARG A 99 -11.767 -12.987 126.748 1.00 0.00 N
|
| 768 |
+
ATOM 767 CA ARG A 99 -11.213 -12.013 127.681 1.00 0.00 C
|
| 769 |
+
ATOM 768 C ARG A 99 -10.216 -11.092 126.984 1.00 0.00 C
|
| 770 |
+
ATOM 769 CB ARG A 99 -10.539 -12.719 128.859 1.00 0.00 C
|
| 771 |
+
ATOM 770 O ARG A 99 -9.358 -11.555 126.231 1.00 0.00 O
|
| 772 |
+
ATOM 771 CG ARG A 99 -9.989 -11.771 129.913 1.00 0.00 C
|
| 773 |
+
ATOM 772 CD ARG A 99 -9.743 -12.481 131.237 1.00 0.00 C
|
| 774 |
+
ATOM 773 NE ARG A 99 -10.995 -12.862 131.884 1.00 0.00 N
|
| 775 |
+
ATOM 774 NH1 ARG A 99 -9.992 -14.095 133.563 1.00 0.00 N
|
| 776 |
+
ATOM 775 NH2 ARG A 99 -12.275 -13.906 133.481 1.00 0.00 N
|
| 777 |
+
ATOM 776 CZ ARG A 99 -11.085 -13.621 132.974 1.00 0.00 C
|
| 778 |
+
ATOM 777 N TYR A 100 -10.311 -9.828 127.267 1.00 0.00 N
|
| 779 |
+
ATOM 778 CA TYR A 100 -9.337 -8.919 126.670 1.00 0.00 C
|
| 780 |
+
ATOM 779 C TYR A 100 -8.622 -8.107 127.743 1.00 0.00 C
|
| 781 |
+
ATOM 780 CB TYR A 100 -10.020 -7.980 125.673 1.00 0.00 C
|
| 782 |
+
ATOM 781 O TYR A 100 -9.154 -7.906 128.838 1.00 0.00 O
|
| 783 |
+
ATOM 782 CG TYR A 100 -10.900 -6.940 126.322 1.00 0.00 C
|
| 784 |
+
ATOM 783 CD1 TYR A 100 -12.254 -7.184 126.541 1.00 0.00 C
|
| 785 |
+
ATOM 784 CD2 TYR A 100 -10.381 -5.712 126.717 1.00 0.00 C
|
| 786 |
+
ATOM 785 CE1 TYR A 100 -13.070 -6.228 127.137 1.00 0.00 C
|
| 787 |
+
ATOM 786 CE2 TYR A 100 -11.187 -4.749 127.314 1.00 0.00 C
|
| 788 |
+
ATOM 787 OH TYR A 100 -13.332 -4.066 128.111 1.00 0.00 O
|
| 789 |
+
ATOM 788 CZ TYR A 100 -12.528 -5.016 127.521 1.00 0.00 C
|
| 790 |
+
ATOM 789 N LYS A 101 -7.478 -7.746 127.420 1.00 0.00 N
|
| 791 |
+
ATOM 790 CA LYS A 101 -6.669 -6.755 128.123 1.00 0.00 C
|
| 792 |
+
ATOM 791 C LYS A 101 -6.304 -5.593 127.205 1.00 0.00 C
|
| 793 |
+
ATOM 792 CB LYS A 101 -5.400 -7.398 128.684 1.00 0.00 C
|
| 794 |
+
ATOM 793 O LYS A 101 -5.832 -5.803 126.086 1.00 0.00 O
|
| 795 |
+
ATOM 794 CG LYS A 101 -4.563 -6.465 129.547 1.00 0.00 C
|
| 796 |
+
ATOM 795 CD LYS A 101 -3.336 -7.172 130.108 1.00 0.00 C
|
| 797 |
+
ATOM 796 CE LYS A 101 -2.473 -6.226 130.933 1.00 0.00 C
|
| 798 |
+
ATOM 797 NZ LYS A 101 -1.251 -6.907 131.459 1.00 0.00 N
|
| 799 |
+
ATOM 798 N LEU A 102 -6.557 -4.427 127.644 1.00 0.00 N
|
| 800 |
+
ATOM 799 CA LEU A 102 -6.318 -3.200 126.892 1.00 0.00 C
|
| 801 |
+
ATOM 800 C LEU A 102 -5.444 -2.237 127.688 1.00 0.00 C
|
| 802 |
+
ATOM 801 CB LEU A 102 -7.643 -2.524 126.530 1.00 0.00 C
|
| 803 |
+
ATOM 802 O LEU A 102 -5.752 -1.916 128.838 1.00 0.00 O
|
| 804 |
+
ATOM 803 CG LEU A 102 -7.545 -1.144 125.881 1.00 0.00 C
|
| 805 |
+
ATOM 804 CD1 LEU A 102 -6.900 -1.250 124.503 1.00 0.00 C
|
| 806 |
+
ATOM 805 CD2 LEU A 102 -8.924 -0.500 125.783 1.00 0.00 C
|
| 807 |
+
ATOM 806 N THR A 103 -4.333 -1.834 127.136 1.00 0.00 N
|
| 808 |
+
ATOM 807 CA THR A 103 -3.457 -0.820 127.714 1.00 0.00 C
|
| 809 |
+
ATOM 808 C THR A 103 -3.247 0.333 126.737 1.00 0.00 C
|
| 810 |
+
ATOM 809 CB THR A 103 -2.094 -1.419 128.107 1.00 0.00 C
|
| 811 |
+
ATOM 810 O THR A 103 -3.080 0.114 125.535 1.00 0.00 O
|
| 812 |
+
ATOM 811 CG2 THR A 103 -1.224 -0.387 128.819 1.00 0.00 C
|
| 813 |
+
ATOM 812 OG1 THR A 103 -2.302 -2.536 128.980 1.00 0.00 O
|
| 814 |
+
ATOM 813 N PHE A 104 -3.264 1.545 127.280 1.00 0.00 N
|
| 815 |
+
ATOM 814 CA PHE A 104 -2.993 2.721 126.462 1.00 0.00 C
|
| 816 |
+
ATOM 815 C PHE A 104 -2.640 3.918 127.336 1.00 0.00 C
|
| 817 |
+
ATOM 816 CB PHE A 104 -4.199 3.052 125.579 1.00 0.00 C
|
| 818 |
+
ATOM 817 O PHE A 104 -2.884 3.905 128.545 1.00 0.00 O
|
| 819 |
+
ATOM 818 CG PHE A 104 -5.430 3.441 126.353 1.00 0.00 C
|
| 820 |
+
ATOM 819 CD1 PHE A 104 -6.307 2.471 126.823 1.00 0.00 C
|
| 821 |
+
ATOM 820 CD2 PHE A 104 -5.710 4.777 126.611 1.00 0.00 C
|
| 822 |
+
ATOM 821 CE1 PHE A 104 -7.447 2.827 127.540 1.00 0.00 C
|
| 823 |
+
ATOM 822 CE2 PHE A 104 -6.847 5.140 127.327 1.00 0.00 C
|
| 824 |
+
ATOM 823 CZ PHE A 104 -7.715 4.164 127.789 1.00 0.00 C
|
| 825 |
+
ATOM 824 N THR A 105 -2.107 4.937 126.673 1.00 0.00 N
|
| 826 |
+
ATOM 825 CA THR A 105 -1.708 6.158 127.362 1.00 0.00 C
|
| 827 |
+
ATOM 826 C THR A 105 -2.418 7.371 126.767 1.00 0.00 C
|
| 828 |
+
ATOM 827 CB THR A 105 -0.184 6.366 127.294 1.00 0.00 C
|
| 829 |
+
ATOM 828 O THR A 105 -2.449 7.541 125.547 1.00 0.00 O
|
| 830 |
+
ATOM 829 CG2 THR A 105 0.245 7.569 128.129 1.00 0.00 C
|
| 831 |
+
ATOM 830 OG1 THR A 105 0.475 5.195 127.789 1.00 0.00 O
|
| 832 |
+
ATOM 831 N MET A 106 -2.988 8.111 127.588 1.00 0.00 N
|
| 833 |
+
ATOM 832 CA MET A 106 -3.575 9.402 127.240 1.00 0.00 C
|
| 834 |
+
ATOM 833 C MET A 106 -3.015 10.511 128.123 1.00 0.00 C
|
| 835 |
+
ATOM 834 CB MET A 106 -5.098 9.351 127.366 1.00 0.00 C
|
| 836 |
+
ATOM 835 O MET A 106 -3.163 10.471 129.346 1.00 0.00 O
|
| 837 |
+
ATOM 836 CG MET A 106 -5.806 10.549 126.753 1.00 0.00 C
|
| 838 |
+
ATOM 837 SD MET A 106 -7.614 10.290 126.588 1.00 0.00 S
|
| 839 |
+
ATOM 838 CE MET A 106 -8.057 10.011 128.325 1.00 0.00 C
|
| 840 |
+
ATOM 839 N GLY A 107 -2.359 11.480 127.406 1.00 0.00 N
|
| 841 |
+
ATOM 840 CA GLY A 107 -1.569 12.407 128.201 1.00 0.00 C
|
| 842 |
+
ATOM 841 C GLY A 107 -0.477 11.725 129.003 1.00 0.00 C
|
| 843 |
+
ATOM 842 O GLY A 107 0.339 10.987 128.449 1.00 0.00 O
|
| 844 |
+
ATOM 843 N ASP A 108 -0.441 11.973 130.355 1.00 0.00 N
|
| 845 |
+
ATOM 844 CA ASP A 108 0.587 11.376 131.203 1.00 0.00 C
|
| 846 |
+
ATOM 845 C ASP A 108 0.028 10.195 131.994 1.00 0.00 C
|
| 847 |
+
ATOM 846 CB ASP A 108 1.168 12.421 132.158 1.00 0.00 C
|
| 848 |
+
ATOM 847 O ASP A 108 0.674 9.701 132.920 1.00 0.00 O
|
| 849 |
+
ATOM 848 CG ASP A 108 1.953 13.506 131.442 1.00 0.00 C
|
| 850 |
+
ATOM 849 OD1 ASP A 108 2.553 13.226 130.381 1.00 0.00 O
|
| 851 |
+
ATOM 850 OD2 ASP A 108 1.977 14.650 131.944 1.00 0.00 O
|
| 852 |
+
ATOM 851 N GLN A 109 -1.112 9.777 131.560 1.00 0.00 N
|
| 853 |
+
ATOM 852 CA GLN A 109 -1.756 8.698 132.303 1.00 0.00 C
|
| 854 |
+
ATOM 853 C GLN A 109 -1.834 7.424 131.466 1.00 0.00 C
|
| 855 |
+
ATOM 854 CB GLN A 109 -3.156 9.117 132.753 1.00 0.00 C
|
| 856 |
+
ATOM 855 O GLN A 109 -2.232 7.464 130.300 1.00 0.00 O
|
| 857 |
+
ATOM 856 CG GLN A 109 -3.851 8.091 133.638 1.00 0.00 C
|
| 858 |
+
ATOM 857 CD GLN A 109 -5.152 8.606 134.225 1.00 0.00 C
|
| 859 |
+
ATOM 858 NE2 GLN A 109 -5.842 7.756 134.975 1.00 0.00 N
|
| 860 |
+
ATOM 859 OE1 GLN A 109 -5.532 9.761 134.007 1.00 0.00 O
|
| 861 |
+
ATOM 860 N THR A 110 -1.471 6.291 132.052 1.00 0.00 N
|
| 862 |
+
ATOM 861 CA THR A 110 -1.606 4.973 131.441 1.00 0.00 C
|
| 863 |
+
ATOM 862 C THR A 110 -2.835 4.248 131.983 1.00 0.00 C
|
| 864 |
+
ATOM 863 CB THR A 110 -0.351 4.113 131.684 1.00 0.00 C
|
| 865 |
+
ATOM 864 O THR A 110 -3.045 4.194 133.196 1.00 0.00 O
|
| 866 |
+
ATOM 865 CG2 THR A 110 -0.506 2.728 131.068 1.00 0.00 C
|
| 867 |
+
ATOM 866 OG1 THR A 110 0.784 4.761 131.097 1.00 0.00 O
|
| 868 |
+
ATOM 867 N TYR A 111 -3.580 3.773 131.114 1.00 0.00 N
|
| 869 |
+
ATOM 868 CA TYR A 111 -4.783 3.026 131.462 1.00 0.00 C
|
| 870 |
+
ATOM 869 C TYR A 111 -4.589 1.535 131.216 1.00 0.00 C
|
| 871 |
+
ATOM 870 CB TYR A 111 -5.983 3.535 130.657 1.00 0.00 C
|
| 872 |
+
ATOM 871 O TYR A 111 -4.015 1.136 130.200 1.00 0.00 O
|
| 873 |
+
ATOM 872 CG TYR A 111 -6.333 4.977 130.938 1.00 0.00 C
|
| 874 |
+
ATOM 873 CD1 TYR A 111 -7.298 5.308 131.887 1.00 0.00 C
|
| 875 |
+
ATOM 874 CD2 TYR A 111 -5.701 6.010 130.254 1.00 0.00 C
|
| 876 |
+
ATOM 875 CE1 TYR A 111 -7.625 6.635 132.147 1.00 0.00 C
|
| 877 |
+
ATOM 876 CE2 TYR A 111 -6.021 7.340 130.505 1.00 0.00 C
|
| 878 |
+
ATOM 877 OH TYR A 111 -7.302 8.957 131.707 1.00 0.00 O
|
| 879 |
+
ATOM 878 CZ TYR A 111 -6.982 7.642 131.452 1.00 0.00 C
|
| 880 |
+
ATOM 879 N ASN A 112 -5.010 0.707 132.122 1.00 0.00 N
|
| 881 |
+
ATOM 880 CA ASN A 112 -5.056 -0.749 132.039 1.00 0.00 C
|
| 882 |
+
ATOM 881 C ASN A 112 -6.466 -1.281 132.273 1.00 0.00 C
|
| 883 |
+
ATOM 882 CB ASN A 112 -4.080 -1.374 133.039 1.00 0.00 C
|
| 884 |
+
ATOM 883 O ASN A 112 -6.992 -1.191 133.384 1.00 0.00 O
|
| 885 |
+
ATOM 884 CG ASN A 112 -2.637 -1.007 132.755 1.00 0.00 C
|
| 886 |
+
ATOM 885 ND2 ASN A 112 -1.974 -0.405 133.734 1.00 0.00 N
|
| 887 |
+
ATOM 886 OD1 ASN A 112 -2.123 -1.262 131.662 1.00 0.00 O
|
| 888 |
+
ATOM 887 N GLU A 113 -7.015 -1.702 131.158 1.00 0.00 N
|
| 889 |
+
ATOM 888 CA GLU A 113 -8.400 -2.161 131.194 1.00 0.00 C
|
| 890 |
+
ATOM 889 C GLU A 113 -8.496 -3.653 130.890 1.00 0.00 C
|
| 891 |
+
ATOM 890 CB GLU A 113 -9.257 -1.367 130.205 1.00 0.00 C
|
| 892 |
+
ATOM 891 O GLU A 113 -7.701 -4.186 130.114 1.00 0.00 O
|
| 893 |
+
ATOM 892 CG GLU A 113 -9.185 0.142 130.401 1.00 0.00 C
|
| 894 |
+
ATOM 893 CD GLU A 113 -9.884 0.615 131.666 1.00 0.00 C
|
| 895 |
+
ATOM 894 OE1 GLU A 113 -10.870 -0.029 132.091 1.00 0.00 O
|
| 896 |
+
ATOM 895 OE2 GLU A 113 -9.443 1.639 132.234 1.00 0.00 O
|
| 897 |
+
ATOM 896 N MET A 114 -9.471 -4.323 131.572 1.00 0.00 N
|
| 898 |
+
ATOM 897 CA MET A 114 -9.780 -5.727 131.317 1.00 0.00 C
|
| 899 |
+
ATOM 898 C MET A 114 -11.287 -5.948 131.242 1.00 0.00 C
|
| 900 |
+
ATOM 899 CB MET A 114 -9.175 -6.617 132.404 1.00 0.00 C
|
| 901 |
+
ATOM 900 O MET A 114 -12.057 -5.232 131.883 1.00 0.00 O
|
| 902 |
+
ATOM 901 CG MET A 114 -7.656 -6.584 132.448 1.00 0.00 C
|
| 903 |
+
ATOM 902 SD MET A 114 -6.967 -7.658 133.767 1.00 0.00 S
|
| 904 |
+
ATOM 903 CE MET A 114 -7.484 -9.286 133.155 1.00 0.00 C
|
| 905 |
+
ATOM 904 N GLY A 115 -11.640 -6.910 130.394 1.00 0.00 N
|
| 906 |
+
ATOM 905 CA GLY A 115 -13.058 -7.221 130.301 1.00 0.00 C
|
| 907 |
+
ATOM 906 C GLY A 115 -13.337 -8.514 129.557 1.00 0.00 C
|
| 908 |
+
ATOM 907 O GLY A 115 -12.411 -9.176 129.084 1.00 0.00 O
|
| 909 |
+
ATOM 908 N ASP A 116 -14.614 -8.831 129.521 1.00 0.00 N
|
| 910 |
+
ATOM 909 CA ASP A 116 -15.101 -10.027 128.841 1.00 0.00 C
|
| 911 |
+
ATOM 910 C ASP A 116 -16.057 -9.662 127.707 1.00 0.00 C
|
| 912 |
+
ATOM 911 CB ASP A 116 -15.794 -10.965 129.831 1.00 0.00 C
|
| 913 |
+
ATOM 912 O ASP A 116 -16.806 -8.688 127.808 1.00 0.00 O
|
| 914 |
+
ATOM 913 CG ASP A 116 -14.854 -11.504 130.893 1.00 0.00 C
|
| 915 |
+
ATOM 914 OD1 ASP A 116 -13.802 -12.081 130.541 1.00 0.00 O
|
| 916 |
+
ATOM 915 OD2 ASP A 116 -15.169 -11.354 132.095 1.00 0.00 O
|
| 917 |
+
ATOM 916 N VAL A 117 -15.918 -10.389 126.609 1.00 0.00 N
|
| 918 |
+
ATOM 917 CA VAL A 117 -16.850 -10.271 125.493 1.00 0.00 C
|
| 919 |
+
ATOM 918 C VAL A 117 -17.485 -11.629 125.202 1.00 0.00 C
|
| 920 |
+
ATOM 919 CB VAL A 117 -16.153 -9.726 124.225 1.00 0.00 C
|
| 921 |
+
ATOM 920 O VAL A 117 -16.779 -12.619 124.996 1.00 0.00 O
|
| 922 |
+
ATOM 921 CG1 VAL A 117 -17.170 -9.491 123.109 1.00 0.00 C
|
| 923 |
+
ATOM 922 CG2 VAL A 117 -15.398 -8.437 124.545 1.00 0.00 C
|
| 924 |
+
ATOM 923 N ASP A 118 -18.806 -11.664 125.228 1.00 0.00 N
|
| 925 |
+
ATOM 924 CA ASP A 118 -19.466 -12.938 124.961 1.00 0.00 C
|
| 926 |
+
ATOM 925 C ASP A 118 -20.529 -12.790 123.875 1.00 0.00 C
|
| 927 |
+
ATOM 926 CB ASP A 118 -20.095 -13.495 126.240 1.00 0.00 C
|
| 928 |
+
ATOM 927 O ASP A 118 -21.314 -13.710 123.636 1.00 0.00 O
|
| 929 |
+
ATOM 928 CG ASP A 118 -21.093 -12.541 126.873 1.00 0.00 C
|
| 930 |
+
ATOM 929 OD1 ASP A 118 -21.274 -11.417 126.359 1.00 0.00 O
|
| 931 |
+
ATOM 930 OD2 ASP A 118 -21.700 -12.917 127.899 1.00 0.00 O
|
| 932 |
+
ATOM 931 N GLN A 119 -20.579 -11.663 123.279 1.00 0.00 N
|
| 933 |
+
ATOM 932 CA GLN A 119 -21.559 -11.365 122.241 1.00 0.00 C
|
| 934 |
+
ATOM 933 C GLN A 119 -21.014 -11.704 120.856 1.00 0.00 C
|
| 935 |
+
ATOM 934 CB GLN A 119 -21.972 -9.893 122.297 1.00 0.00 C
|
| 936 |
+
ATOM 935 O GLN A 119 -20.933 -10.835 119.985 1.00 0.00 O
|
| 937 |
+
ATOM 936 CG GLN A 119 -22.641 -9.492 123.604 1.00 0.00 C
|
| 938 |
+
ATOM 937 CD GLN A 119 -22.461 -8.020 123.928 1.00 0.00 C
|
| 939 |
+
ATOM 938 NE2 GLN A 119 -22.746 -7.647 125.171 1.00 0.00 N
|
| 940 |
+
ATOM 939 OE1 GLN A 119 -22.068 -7.225 123.068 1.00 0.00 O
|
| 941 |
+
ATOM 940 N PHE A 120 -20.671 -12.917 120.636 1.00 0.00 N
|
| 942 |
+
ATOM 941 CA PHE A 120 -20.226 -13.424 119.343 1.00 0.00 C
|
| 943 |
+
ATOM 942 C PHE A 120 -21.369 -14.114 118.609 1.00 0.00 C
|
| 944 |
+
ATOM 943 CB PHE A 120 -19.053 -14.394 119.520 1.00 0.00 C
|
| 945 |
+
ATOM 944 O PHE A 120 -22.297 -14.626 119.237 1.00 0.00 O
|
| 946 |
+
ATOM 945 CG PHE A 120 -17.758 -13.722 119.886 1.00 0.00 C
|
| 947 |
+
ATOM 946 CD1 PHE A 120 -16.775 -13.508 118.929 1.00 0.00 C
|
| 948 |
+
ATOM 947 CD2 PHE A 120 -17.525 -13.303 121.190 1.00 0.00 C
|
| 949 |
+
ATOM 948 CE1 PHE A 120 -15.574 -12.886 119.266 1.00 0.00 C
|
| 950 |
+
ATOM 949 CE2 PHE A 120 -16.328 -12.681 121.534 1.00 0.00 C
|
| 951 |
+
ATOM 950 CZ PHE A 120 -15.354 -12.474 120.572 1.00 0.00 C
|
| 952 |
+
ATOM 951 N PRO A 121 -21.345 -14.090 117.328 1.00 0.00 N
|
| 953 |
+
ATOM 952 CA PRO A 121 -22.300 -14.947 116.623 1.00 0.00 C
|
| 954 |
+
ATOM 953 C PRO A 121 -22.204 -16.412 117.046 1.00 0.00 C
|
| 955 |
+
ATOM 954 CB PRO A 121 -21.910 -14.776 115.152 1.00 0.00 C
|
| 956 |
+
ATOM 955 O PRO A 121 -21.111 -16.900 117.345 1.00 0.00 O
|
| 957 |
+
ATOM 956 CG PRO A 121 -21.014 -13.579 115.133 1.00 0.00 C
|
| 958 |
+
ATOM 957 CD PRO A 121 -20.377 -13.438 116.485 1.00 0.00 C
|
| 959 |
+
ATOM 958 N PRO A 122 -23.330 -17.092 117.113 1.00 0.00 N
|
| 960 |
+
ATOM 959 CA PRO A 122 -23.265 -18.516 117.450 1.00 0.00 C
|
| 961 |
+
ATOM 960 C PRO A 122 -22.348 -19.303 116.517 1.00 0.00 C
|
| 962 |
+
ATOM 961 CB PRO A 122 -24.717 -18.978 117.306 1.00 0.00 C
|
| 963 |
+
ATOM 962 O PRO A 122 -22.429 -19.152 115.295 1.00 0.00 O
|
| 964 |
+
ATOM 963 CG PRO A 122 -25.529 -17.727 117.414 1.00 0.00 C
|
| 965 |
+
ATOM 964 CD PRO A 122 -24.727 -16.589 116.850 1.00 0.00 C
|
| 966 |
+
ATOM 965 N PRO A 123 -21.520 -20.101 117.043 1.00 0.00 N
|
| 967 |
+
ATOM 966 CA PRO A 123 -20.500 -20.799 116.258 1.00 0.00 C
|
| 968 |
+
ATOM 967 C PRO A 123 -21.091 -21.595 115.098 1.00 0.00 C
|
| 969 |
+
ATOM 968 CB PRO A 123 -19.844 -21.730 117.281 1.00 0.00 C
|
| 970 |
+
ATOM 969 O PRO A 123 -20.440 -21.763 114.063 1.00 0.00 O
|
| 971 |
+
ATOM 970 CG PRO A 123 -20.002 -21.031 118.592 1.00 0.00 C
|
| 972 |
+
ATOM 971 CD PRO A 123 -21.322 -20.313 118.593 1.00 0.00 C
|
| 973 |
+
ATOM 972 N GLU A 124 -22.351 -22.048 115.281 1.00 0.00 N
|
| 974 |
+
ATOM 973 CA GLU A 124 -23.015 -22.832 114.244 1.00 0.00 C
|
| 975 |
+
ATOM 974 C GLU A 124 -23.283 -21.987 113.001 1.00 0.00 C
|
| 976 |
+
ATOM 975 CB GLU A 124 -24.326 -23.421 114.771 1.00 0.00 C
|
| 977 |
+
ATOM 976 O GLU A 124 -23.479 -22.524 111.910 1.00 0.00 O
|
| 978 |
+
ATOM 977 CG GLU A 124 -24.144 -24.375 115.943 1.00 0.00 C
|
| 979 |
+
ATOM 978 CD GLU A 124 -23.912 -23.663 117.266 1.00 0.00 C
|
| 980 |
+
ATOM 979 OE1 GLU A 124 -24.244 -22.460 117.375 1.00 0.00 O
|
| 981 |
+
ATOM 980 OE2 GLU A 124 -23.395 -24.312 118.202 1.00 0.00 O
|
| 982 |
+
ATOM 981 N THR A 125 -23.152 -20.696 113.143 1.00 0.00 N
|
| 983 |
+
ATOM 982 CA THR A 125 -23.507 -19.818 112.032 1.00 0.00 C
|
| 984 |
+
ATOM 983 C THR A 125 -22.254 -19.278 111.348 1.00 0.00 C
|
| 985 |
+
ATOM 984 CB THR A 125 -24.383 -18.644 112.506 1.00 0.00 C
|
| 986 |
+
ATOM 985 O THR A 125 -22.346 -18.553 110.355 1.00 0.00 O
|
| 987 |
+
ATOM 986 CG2 THR A 125 -25.603 -19.143 113.273 1.00 0.00 C
|
| 988 |
+
ATOM 987 OG1 THR A 125 -23.609 -17.793 113.361 1.00 0.00 O
|
| 989 |
+
ATOM 988 N TRP A 126 -21.092 -19.567 111.826 1.00 0.00 N
|
| 990 |
+
ATOM 989 CA TRP A 126 -19.861 -18.957 111.336 1.00 0.00 C
|
| 991 |
+
ATOM 990 C TRP A 126 -19.656 -19.258 109.855 1.00 0.00 C
|
| 992 |
+
ATOM 991 CB TRP A 126 -18.657 -19.451 112.141 1.00 0.00 C
|
| 993 |
+
ATOM 992 O TRP A 126 -19.170 -18.411 109.104 1.00 0.00 O
|
| 994 |
+
ATOM 993 CG TRP A 126 -18.613 -18.938 113.550 1.00 0.00 C
|
| 995 |
+
ATOM 994 CD1 TRP A 126 -19.584 -18.225 114.197 1.00 0.00 C
|
| 996 |
+
ATOM 995 CD2 TRP A 126 -17.541 -19.094 114.483 1.00 0.00 C
|
| 997 |
+
ATOM 996 CE2 TRP A 126 -17.930 -18.450 115.679 1.00 0.00 C
|
| 998 |
+
ATOM 997 CE3 TRP A 126 -16.287 -19.716 114.425 1.00 0.00 C
|
| 999 |
+
ATOM 998 NE1 TRP A 126 -19.180 -17.930 115.478 1.00 0.00 N
|
| 1000 |
+
ATOM 999 CH2 TRP A 126 -15.887 -19.029 116.724 1.00 0.00 C
|
| 1001 |
+
ATOM 1000 CZ2 TRP A 126 -17.108 -18.412 116.808 1.00 0.00 C
|
| 1002 |
+
ATOM 1001 CZ3 TRP A 126 -15.471 -19.677 115.550 1.00 0.00 C
|
| 1003 |
+
ATOM 1002 N GLY A 127 -20.076 -20.442 109.391 1.00 0.00 N
|
| 1004 |
+
ATOM 1003 CA GLY A 127 -19.879 -20.838 108.005 1.00 0.00 C
|
| 1005 |
+
ATOM 1004 C GLY A 127 -20.776 -20.089 107.038 1.00 0.00 C
|
| 1006 |
+
ATOM 1005 O GLY A 127 -20.534 -20.094 105.829 1.00 0.00 O
|
| 1007 |
+
ATOM 1006 N SER A 128 -21.771 -19.475 107.566 1.00 0.00 N
|
| 1008 |
+
ATOM 1007 CA SER A 128 -22.750 -18.829 106.698 1.00 0.00 C
|
| 1009 |
+
ATOM 1008 C SER A 128 -22.790 -17.323 106.934 1.00 0.00 C
|
| 1010 |
+
ATOM 1009 CB SER A 128 -24.140 -19.426 106.921 1.00 0.00 C
|
| 1011 |
+
ATOM 1010 O SER A 128 -23.767 -16.659 106.580 1.00 0.00 O
|
| 1012 |
+
ATOM 1011 OG SER A 128 -24.547 -19.264 108.270 1.00 0.00 O
|
| 1013 |
+
ATOM 1012 N LEU A 129 -21.845 -16.782 107.485 1.00 0.00 N
|
| 1014 |
+
ATOM 1013 CA LEU A 129 -21.819 -15.339 107.703 1.00 0.00 C
|
| 1015 |
+
ATOM 1014 C LEU A 129 -21.624 -14.594 106.388 1.00 0.00 C
|
| 1016 |
+
ATOM 1015 CB LEU A 129 -20.705 -14.966 108.685 1.00 0.00 C
|
| 1017 |
+
ATOM 1016 O LEU A 129 -20.913 -15.069 105.498 1.00 0.00 O
|
| 1018 |
+
ATOM 1017 CG LEU A 129 -20.903 -15.409 110.136 1.00 0.00 C
|
| 1019 |
+
ATOM 1018 CD1 LEU A 129 -19.629 -15.176 110.939 1.00 0.00 C
|
| 1020 |
+
ATOM 1019 CD2 LEU A 129 -22.081 -14.672 110.764 1.00 0.00 C
|
| 1021 |
+
ATOM 1020 OXT LEU A 129 -22.357 -13.739 106.830 1.00 0.00 O
|
| 1022 |
+
TER 1021 LEU A 129
|
| 1023 |
+
END
|
2dwx/2dwx_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
|
2ewp/2ewp_ligand.mol2
ADDED
|
@@ -0,0 +1,144 @@
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2ewp_ligand
|
| 7 |
+
63 65 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O29 25.1870 3.2040 27.5250 O.3 1 TXF -0.3333
|
| 14 |
+
2 C26 24.1260 2.5960 28.1510 C.ar 1 TXF 0.0872
|
| 15 |
+
3 C25 23.2560 3.2750 29.0030 C.ar 1 TXF -0.0340
|
| 16 |
+
4 C24 22.1930 2.5950 29.6160 C.ar 1 TXF -0.0657
|
| 17 |
+
5 C27 23.9270 1.2480 27.9280 C.ar 1 TXF -0.0340
|
| 18 |
+
6 C28 22.8770 0.5700 28.5290 C.ar 1 TXF -0.0657
|
| 19 |
+
7 C23 22.0110 1.2200 29.4030 C.ar 1 TXF -0.0376
|
| 20 |
+
8 C11 20.8550 0.4410 30.0040 C.2 1 TXF -0.0248
|
| 21 |
+
9 C12 20.9520 -0.7150 30.7100 C.2 1 TXF -0.0306
|
| 22 |
+
10 C17 19.7570 -1.4600 31.2430 C.ar 1 TXF -0.0193
|
| 23 |
+
11 C22 19.4050 -1.4360 32.5730 C.ar 1 TXF -0.0549
|
| 24 |
+
12 C21 18.3050 -2.1540 33.0290 C.ar 1 TXF -0.0622
|
| 25 |
+
13 C20 17.5490 -2.9090 32.1470 C.ar 1 TXF -0.0627
|
| 26 |
+
14 C19 17.9110 -2.9500 30.8080 C.ar 1 TXF -0.0622
|
| 27 |
+
15 C18 19.0080 -2.2310 30.3600 C.ar 1 TXF -0.0549
|
| 28 |
+
16 C13 22.2600 -1.4090 30.9980 C.3 1 TXF -0.0164
|
| 29 |
+
17 C14 22.2880 -2.7960 30.3670 C.3 1 TXF -0.0195
|
| 30 |
+
18 C15 23.6710 -3.4200 30.5150 C.3 1 TXF 0.0462
|
| 31 |
+
19 O16 24.1060 -3.2970 31.8650 O.3 1 TXF -0.3948
|
| 32 |
+
20 C8 19.5400 1.1000 29.7570 C.ar 1 TXF -0.0376
|
| 33 |
+
21 C7 18.7710 1.5010 30.8460 C.ar 1 TXF -0.0657
|
| 34 |
+
22 C6 17.5620 2.1470 30.6490 C.ar 1 TXF -0.0338
|
| 35 |
+
23 C9 19.1250 1.3980 28.4670 C.ar 1 TXF -0.0657
|
| 36 |
+
24 C10 17.9030 2.0450 28.2700 C.ar 1 TXF -0.0338
|
| 37 |
+
25 C5 17.1250 2.4380 29.3550 C.ar 1 TXF 0.0909
|
| 38 |
+
26 O4 15.9100 3.0620 29.1720 O.3 1 TXF -0.3129
|
| 39 |
+
27 C3 15.6850 4.3120 28.5400 C.3 1 TXF 0.1102
|
| 40 |
+
28 C2 14.6030 5.0320 29.3380 C.3 1 TXF -0.0039
|
| 41 |
+
29 N1 13.6650 5.7190 28.4320 N.4 1 TXF 0.2328
|
| 42 |
+
30 C31 12.8230 6.6760 29.1910 C.3 1 TXF -0.0433
|
| 43 |
+
31 C30 12.8060 4.7430 27.7410 C.3 1 TXF -0.0433
|
| 44 |
+
32 H1 24.8665 3.9063 26.9714 H 1 TXF 0.2484
|
| 45 |
+
33 H2 23.4015 4.3324 29.1925 H 1 TXF 0.0543
|
| 46 |
+
34 H3 21.5075 3.1355 30.2586 H 1 TXF 0.0575
|
| 47 |
+
35 H4 24.6027 0.7107 27.2723 H 1 TXF 0.0543
|
| 48 |
+
36 H5 22.7287 -0.4822 28.3147 H 1 TXF 0.0575
|
| 49 |
+
37 H6 19.9913 -0.8513 33.2725 H 1 TXF 0.0617
|
| 50 |
+
38 H7 18.0378 -2.1229 34.0791 H 1 TXF 0.0615
|
| 51 |
+
39 H8 16.6850 -3.4611 32.4987 H 1 TXF 0.0609
|
| 52 |
+
40 H9 17.3341 -3.5462 30.1103 H 1 TXF 0.0615
|
| 53 |
+
41 H10 19.2847 -2.2698 29.3126 H 1 TXF 0.0617
|
| 54 |
+
42 H11 22.3848 -1.5057 32.0866 H 1 TXF 0.0439
|
| 55 |
+
43 H12 23.0848 -0.8089 30.5862 H 1 TXF 0.0439
|
| 56 |
+
44 H13 22.0404 -2.7130 29.2984 H 1 TXF 0.0312
|
| 57 |
+
45 H14 21.5462 -3.4364 30.8666 H 1 TXF 0.0312
|
| 58 |
+
46 H15 24.3799 -2.9013 29.8529 H 1 TXF 0.0559
|
| 59 |
+
47 H16 23.6242 -4.4842 30.2406 H 1 TXF 0.0559
|
| 60 |
+
48 H17 24.9678 -3.6863 31.9555 H 1 TXF 0.2094
|
| 61 |
+
49 H18 19.1204 1.3065 31.8535 H 1 TXF 0.0575
|
| 62 |
+
50 H19 16.9535 2.4274 31.5012 H 1 TXF 0.0543
|
| 63 |
+
51 H20 19.7445 1.1307 27.6185 H 1 TXF 0.0575
|
| 64 |
+
52 H21 17.5571 2.2430 27.2619 H 1 TXF 0.0543
|
| 65 |
+
53 H22 15.3485 4.1557 27.5045 H 1 TXF 0.0668
|
| 66 |
+
54 H23 16.6108 4.9060 28.5390 H 1 TXF 0.0668
|
| 67 |
+
55 H24 15.0743 5.7727 30.0007 H 1 TXF 0.0841
|
| 68 |
+
56 H25 14.0502 4.2980 29.9428 H 1 TXF 0.0841
|
| 69 |
+
57 H26 14.1964 6.2284 27.7434 H 1 TXF 0.2029
|
| 70 |
+
58 H27 12.1292 7.1802 28.5022 H 1 TXF 0.0777
|
| 71 |
+
59 H28 13.4659 7.4247 29.6769 H 1 TXF 0.0777
|
| 72 |
+
60 H29 12.2496 6.1328 29.9565 H 1 TXF 0.0777
|
| 73 |
+
61 H30 13.4335 4.0352 27.1794 H 1 TXF 0.0777
|
| 74 |
+
62 H31 12.1367 5.2710 27.0458 H 1 TXF 0.0777
|
| 75 |
+
63 H32 12.2061 4.1935 28.4814 H 1 TXF 0.0777
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 1 2 1
|
| 78 |
+
2 2 3 ar
|
| 79 |
+
3 2 5 ar
|
| 80 |
+
4 3 4 ar
|
| 81 |
+
5 4 7 ar
|
| 82 |
+
6 5 6 ar
|
| 83 |
+
7 6 7 ar
|
| 84 |
+
8 7 8 1
|
| 85 |
+
9 8 9 2
|
| 86 |
+
10 8 20 1
|
| 87 |
+
11 9 10 1
|
| 88 |
+
12 9 16 1
|
| 89 |
+
13 10 11 ar
|
| 90 |
+
14 10 15 ar
|
| 91 |
+
15 11 12 ar
|
| 92 |
+
16 12 13 ar
|
| 93 |
+
17 13 14 ar
|
| 94 |
+
18 14 15 ar
|
| 95 |
+
19 16 17 1
|
| 96 |
+
20 17 18 1
|
| 97 |
+
21 18 19 1
|
| 98 |
+
22 20 21 ar
|
| 99 |
+
23 20 23 ar
|
| 100 |
+
24 21 22 ar
|
| 101 |
+
25 22 25 ar
|
| 102 |
+
26 23 24 ar
|
| 103 |
+
27 24 25 ar
|
| 104 |
+
28 25 26 1
|
| 105 |
+
29 26 27 1
|
| 106 |
+
30 27 28 1
|
| 107 |
+
31 28 29 1
|
| 108 |
+
32 29 30 1
|
| 109 |
+
33 29 31 1
|
| 110 |
+
34 1 32 1
|
| 111 |
+
35 3 33 1
|
| 112 |
+
36 4 34 1
|
| 113 |
+
37 5 35 1
|
| 114 |
+
38 6 36 1
|
| 115 |
+
39 11 37 1
|
| 116 |
+
40 12 38 1
|
| 117 |
+
41 13 39 1
|
| 118 |
+
42 14 40 1
|
| 119 |
+
43 15 41 1
|
| 120 |
+
44 16 42 1
|
| 121 |
+
45 16 43 1
|
| 122 |
+
46 17 44 1
|
| 123 |
+
47 17 45 1
|
| 124 |
+
48 18 46 1
|
| 125 |
+
49 18 47 1
|
| 126 |
+
50 19 48 1
|
| 127 |
+
51 21 49 1
|
| 128 |
+
52 22 50 1
|
| 129 |
+
53 23 51 1
|
| 130 |
+
54 24 52 1
|
| 131 |
+
55 27 53 1
|
| 132 |
+
56 27 54 1
|
| 133 |
+
57 28 55 1
|
| 134 |
+
58 28 56 1
|
| 135 |
+
59 29 57 1
|
| 136 |
+
60 30 58 1
|
| 137 |
+
61 30 59 1
|
| 138 |
+
62 30 60 1
|
| 139 |
+
63 31 61 1
|
| 140 |
+
64 31 62 1
|
| 141 |
+
65 31 63 1
|
| 142 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 143 |
+
1 TXF 1
|
| 144 |
+
|
2ewp/2ewp_ligand.sdf
ADDED
|
@@ -0,0 +1,134 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2ewp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
63 65 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
25.1870 3.2040 27.5250 O 0 0 0 0 0
|
| 6 |
+
24.1260 2.5960 28.1510 C 0 0 0 0 0
|
| 7 |
+
23.2560 3.2750 29.0030 C 0 0 0 0 0
|
| 8 |
+
22.1930 2.5950 29.6160 C 0 0 0 0 0
|
| 9 |
+
23.9270 1.2480 27.9280 C 0 0 0 0 0
|
| 10 |
+
22.8770 0.5700 28.5290 C 0 0 0 0 0
|
| 11 |
+
22.0110 1.2200 29.4030 C 0 0 0 0 0
|
| 12 |
+
20.8550 0.4410 30.0040 C 0 0 0 0 0
|
| 13 |
+
20.9520 -0.7150 30.7100 C 0 0 0 0 0
|
| 14 |
+
19.7570 -1.4600 31.2430 C 0 0 0 0 0
|
| 15 |
+
19.4050 -1.4360 32.5730 C 0 0 0 0 0
|
| 16 |
+
18.3050 -2.1540 33.0290 C 0 0 0 0 0
|
| 17 |
+
17.5490 -2.9090 32.1470 C 0 0 0 0 0
|
| 18 |
+
17.9110 -2.9500 30.8080 C 0 0 0 0 0
|
| 19 |
+
19.0080 -2.2310 30.3600 C 0 0 0 0 0
|
| 20 |
+
22.2600 -1.4090 30.9980 C 0 0 0 0 0
|
| 21 |
+
22.2880 -2.7960 30.3670 C 0 0 0 0 0
|
| 22 |
+
23.6710 -3.4200 30.5150 C 0 0 0 0 0
|
| 23 |
+
24.1060 -3.2970 31.8650 O 0 0 0 0 0
|
| 24 |
+
19.5400 1.1000 29.7570 C 0 0 0 0 0
|
| 25 |
+
18.7710 1.5010 30.8460 C 0 0 0 0 0
|
| 26 |
+
17.5620 2.1470 30.6490 C 0 0 0 0 0
|
| 27 |
+
19.1250 1.3980 28.4670 C 0 0 0 0 0
|
| 28 |
+
17.9030 2.0450 28.2700 C 0 0 0 0 0
|
| 29 |
+
17.1250 2.4380 29.3550 C 0 0 0 0 0
|
| 30 |
+
15.9100 3.0620 29.1720 O 0 0 0 0 0
|
| 31 |
+
15.6850 4.3120 28.5400 C 0 0 0 0 0
|
| 32 |
+
14.6030 5.0320 29.3380 C 0 0 0 0 0
|
| 33 |
+
13.6650 5.7190 28.4320 N 0 3 0 0 0
|
| 34 |
+
12.8230 6.6760 29.1910 C 0 0 0 0 0
|
| 35 |
+
12.8060 4.7430 27.7410 C 0 0 0 0 0
|
| 36 |
+
25.6527 2.5588 26.9879 H 0 0 0 0 0
|
| 37 |
+
23.4023 4.3382 29.1935 H 0 0 0 0 0
|
| 38 |
+
21.5037 3.1385 30.2622 H 0 0 0 0 0
|
| 39 |
+
24.6064 0.7078 27.2687 H 0 0 0 0 0
|
| 40 |
+
22.7279 -0.4880 28.3135 H 0 0 0 0 0
|
| 41 |
+
19.9946 -0.8480 33.2764 H 0 0 0 0 0
|
| 42 |
+
18.0363 -2.1227 34.0849 H 0 0 0 0 0
|
| 43 |
+
16.6802 -3.4642 32.5007 H 0 0 0 0 0
|
| 44 |
+
17.3309 -3.5495 30.1064 H 0 0 0 0 0
|
| 45 |
+
19.2862 -2.2700 29.3068 H 0 0 0 0 0
|
| 46 |
+
22.3728 -1.5118 32.0773 H 0 0 0 0 0
|
| 47 |
+
23.0723 -0.8157 30.5781 H 0 0 0 0 0
|
| 48 |
+
22.0499 -2.7084 29.3069 H 0 0 0 0 0
|
| 49 |
+
21.5573 -3.4294 30.8699 H 0 0 0 0 0
|
| 50 |
+
24.3734 -2.9058 29.8590 H 0 0 0 0 0
|
| 51 |
+
23.6244 -4.4746 30.2432 H 0 0 0 0 0
|
| 52 |
+
24.9769 -3.6904 31.9565 H 0 0 0 0 0
|
| 53 |
+
19.1224 1.3055 31.8591 H 0 0 0 0 0
|
| 54 |
+
16.9501 2.4289 31.5059 H 0 0 0 0 0
|
| 55 |
+
19.7479 1.1292 27.6139 H 0 0 0 0 0
|
| 56 |
+
17.5552 2.2441 27.2564 H 0 0 0 0 0
|
| 57 |
+
15.3688 4.1685 27.5068 H 0 0 0 0 0
|
| 58 |
+
16.6017 4.9013 28.5173 H 0 0 0 0 0
|
| 59 |
+
15.0737 5.7704 29.9871 H 0 0 0 0 0
|
| 60 |
+
14.0527 4.3001 29.9293 H 0 0 0 0 0
|
| 61 |
+
14.2091 6.2306 27.7373 H 0 0 0 0 0
|
| 62 |
+
12.2554 6.1365 29.9492 H 0 0 0 0 0
|
| 63 |
+
13.4612 7.4173 29.6720 H 0 0 0 0 0
|
| 64 |
+
12.1360 7.1749 28.5075 H 0 0 0 0 0
|
| 65 |
+
13.4271 4.0625 27.1585 H 0 0 0 0 0
|
| 66 |
+
12.2364 4.1765 28.4777 H 0 0 0 0 0
|
| 67 |
+
12.1208 5.2700 27.0770 H 0 0 0 0 0
|
| 68 |
+
1 2 1 0 0 0
|
| 69 |
+
2 3 4 0 0 0
|
| 70 |
+
2 5 4 0 0 0
|
| 71 |
+
3 4 4 0 0 0
|
| 72 |
+
4 7 4 0 0 0
|
| 73 |
+
5 6 4 0 0 0
|
| 74 |
+
6 7 4 0 0 0
|
| 75 |
+
7 8 1 0 0 0
|
| 76 |
+
8 9 2 0 0 0
|
| 77 |
+
8 20 1 0 0 0
|
| 78 |
+
9 10 1 0 0 0
|
| 79 |
+
9 16 1 0 0 0
|
| 80 |
+
10 11 4 0 0 0
|
| 81 |
+
10 15 4 0 0 0
|
| 82 |
+
11 12 4 0 0 0
|
| 83 |
+
12 13 4 0 0 0
|
| 84 |
+
13 14 4 0 0 0
|
| 85 |
+
14 15 4 0 0 0
|
| 86 |
+
16 17 1 0 0 0
|
| 87 |
+
17 18 1 0 0 0
|
| 88 |
+
18 19 1 0 0 0
|
| 89 |
+
20 21 4 0 0 0
|
| 90 |
+
20 23 4 0 0 0
|
| 91 |
+
21 22 4 0 0 0
|
| 92 |
+
22 25 4 0 0 0
|
| 93 |
+
23 24 4 0 0 0
|
| 94 |
+
24 25 4 0 0 0
|
| 95 |
+
25 26 1 0 0 0
|
| 96 |
+
26 27 1 0 0 0
|
| 97 |
+
27 28 1 0 0 0
|
| 98 |
+
28 29 1 0 0 0
|
| 99 |
+
29 30 1 0 0 0
|
| 100 |
+
29 31 1 0 0 0
|
| 101 |
+
1 32 1 0 0 0
|
| 102 |
+
3 33 1 0 0 0
|
| 103 |
+
4 34 1 0 0 0
|
| 104 |
+
5 35 1 0 0 0
|
| 105 |
+
6 36 1 0 0 0
|
| 106 |
+
11 37 1 0 0 0
|
| 107 |
+
12 38 1 0 0 0
|
| 108 |
+
13 39 1 0 0 0
|
| 109 |
+
14 40 1 0 0 0
|
| 110 |
+
15 41 1 0 0 0
|
| 111 |
+
16 42 1 0 0 0
|
| 112 |
+
16 43 1 0 0 0
|
| 113 |
+
17 44 1 0 0 0
|
| 114 |
+
17 45 1 0 0 0
|
| 115 |
+
18 46 1 0 0 0
|
| 116 |
+
18 47 1 0 0 0
|
| 117 |
+
19 48 1 0 0 0
|
| 118 |
+
21 49 1 0 0 0
|
| 119 |
+
22 50 1 0 0 0
|
| 120 |
+
23 51 1 0 0 0
|
| 121 |
+
24 52 1 0 0 0
|
| 122 |
+
27 53 1 0 0 0
|
| 123 |
+
27 54 1 0 0 0
|
| 124 |
+
28 55 1 0 0 0
|
| 125 |
+
28 56 1 0 0 0
|
| 126 |
+
29 57 1 0 0 0
|
| 127 |
+
30 58 1 0 0 0
|
| 128 |
+
30 59 1 0 0 0
|
| 129 |
+
30 60 1 0 0 0
|
| 130 |
+
31 61 1 0 0 0
|
| 131 |
+
31 62 1 0 0 0
|
| 132 |
+
31 63 1 0 0 0
|
| 133 |
+
M END
|
| 134 |
+
$$$$
|
2ewp/2ewp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2ewp/2ewp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2f6z/2f6z_ligand.mol2
ADDED
|
@@ -0,0 +1,130 @@
|
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:52 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2f6z_ligand
|
| 7 |
+
56 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O8 42.1340 12.7070 19.3600 O.2 1 UN5 -0.3944
|
| 14 |
+
2 C9 41.6850 11.8470 18.6070 C.2 1 UN5 0.2033
|
| 15 |
+
3 N4 40.3630 11.7330 18.5270 N.am 1 UN5 -0.2880
|
| 16 |
+
4 C20 39.5740 12.5390 19.4440 C.3 1 UN5 0.0196
|
| 17 |
+
5 C8 42.5750 10.9990 17.7340 C.3 1 UN5 0.1417
|
| 18 |
+
6 N2 41.7810 10.4200 16.6450 N.am 1 UN5 -0.2402
|
| 19 |
+
7 C11 41.4220 11.1840 15.4460 C.3 1 UN5 0.0645
|
| 20 |
+
8 C6 42.1220 12.5330 15.3730 C.ar 1 UN5 -0.0336
|
| 21 |
+
9 C2 41.5980 13.4880 14.4970 C.ar 1 UN5 -0.0487
|
| 22 |
+
10 C5 42.1780 14.7620 14.3900 C.ar 1 UN5 0.0460
|
| 23 |
+
11 N1 41.6450 15.6930 13.5530 N.am 1 UN5 -0.2261
|
| 24 |
+
12 S1 42.2500 15.9450 12.0670 S.o2 1 UN5 -0.0961
|
| 25 |
+
13 O3 41.3270 16.9030 11.4450 O.co2 1 UN5 -0.4632
|
| 26 |
+
14 O2 43.6240 16.3930 12.2180 O.co2 1 UN5 -0.4632
|
| 27 |
+
15 O1 42.2530 14.6100 11.4220 O.co2 1 UN5 -0.4632
|
| 28 |
+
16 C4 43.2600 15.0460 15.2200 C.ar 1 UN5 -0.0587
|
| 29 |
+
17 C3 43.2070 12.8430 16.1720 C.ar 1 UN5 -0.0511
|
| 30 |
+
18 C7 43.7350 11.7880 17.1210 C.3 1 UN5 0.0117
|
| 31 |
+
19 C1 43.7940 14.1040 16.0960 C.ar 1 UN5 -0.0816
|
| 32 |
+
20 C10 41.3780 9.1580 16.7880 C.2 1 UN5 0.1845
|
| 33 |
+
21 O4 41.6760 8.4940 17.7750 O.2 1 UN5 -0.3964
|
| 34 |
+
22 C12 40.5310 8.5820 15.6790 C.3 1 UN5 0.0470
|
| 35 |
+
23 C13 40.0970 7.1420 15.9500 C.3 1 UN5 -0.0061
|
| 36 |
+
24 C14 39.0860 6.7490 14.8920 C.ar 1 UN5 -0.0569
|
| 37 |
+
25 C16 39.5100 6.0780 13.7460 C.ar 1 UN5 -0.0774
|
| 38 |
+
26 C19 38.5880 5.7110 12.7610 C.ar 1 UN5 -0.0842
|
| 39 |
+
27 C15 37.2410 6.0330 12.9180 C.ar 1 UN5 -0.0525
|
| 40 |
+
28 C18 36.8210 6.7180 14.0610 C.ar 1 UN5 0.0526
|
| 41 |
+
29 C17 37.7440 7.0840 15.0360 C.ar 1 UN5 -0.0449
|
| 42 |
+
30 N3 35.5350 7.0730 14.2770 N.am 1 UN5 -0.2221
|
| 43 |
+
31 S2 34.4960 7.6230 13.1840 S.o2 1 UN5 -0.0947
|
| 44 |
+
32 O5 33.9520 6.4720 12.4250 O.co2 1 UN5 -0.4630
|
| 45 |
+
33 O6 35.1430 8.5670 12.2350 O.co2 1 UN5 -0.4630
|
| 46 |
+
34 O7 33.4560 8.3920 13.9150 O.co2 1 UN5 -0.4630
|
| 47 |
+
35 H1 39.9306 11.1202 17.8656 H 1 UN5 0.1848
|
| 48 |
+
36 H2 38.5043 12.3492 19.2716 H 1 UN5 0.0484
|
| 49 |
+
37 H3 39.7894 13.6043 19.2743 H 1 UN5 0.0484
|
| 50 |
+
38 H4 39.8312 12.2734 20.4800 H 1 UN5 0.0484
|
| 51 |
+
39 H5 42.9913 10.1878 18.3493 H 1 UN5 0.0822
|
| 52 |
+
40 H6 40.3350 11.3522 15.4492 H 1 UN5 0.0670
|
| 53 |
+
41 H7 41.6995 10.5960 14.5587 H 1 UN5 0.0670
|
| 54 |
+
42 H8 40.7326 13.2417 13.8925 H 1 UN5 0.0402
|
| 55 |
+
43 H9 40.8625 16.2347 13.8600 H 1 UN5 0.2102
|
| 56 |
+
44 H10 43.7020 16.0351 15.1828 H 1 UN5 0.0410
|
| 57 |
+
45 H11 44.3914 11.0991 16.5693 H 1 UN5 0.0428
|
| 58 |
+
46 H12 44.3072 12.2755 17.9241 H 1 UN5 0.0428
|
| 59 |
+
47 H13 44.6536 14.3485 16.7095 H 1 UN5 0.0497
|
| 60 |
+
48 H14 41.1125 8.6037 14.7456 H 1 UN5 0.0525
|
| 61 |
+
49 H15 39.6312 9.2043 15.5650 H 1 UN5 0.0525
|
| 62 |
+
50 H16 39.6391 7.0719 16.9477 H 1 UN5 0.0447
|
| 63 |
+
51 H17 40.9692 6.4737 15.8990 H 1 UN5 0.0447
|
| 64 |
+
52 H18 40.5597 5.8396 13.6179 H 1 UN5 0.0415
|
| 65 |
+
53 H19 38.9199 5.1775 11.8777 H 1 UN5 0.0556
|
| 66 |
+
54 H20 36.5222 5.7531 12.1564 H 1 UN5 0.0427
|
| 67 |
+
55 H21 37.4155 7.6325 15.9114 H 1 UN5 0.0415
|
| 68 |
+
56 H22 35.1960 6.9839 15.2136 H 1 UN5 0.2128
|
| 69 |
+
@<TRIPOS>BOND
|
| 70 |
+
1 1 2 2
|
| 71 |
+
2 2 3 am
|
| 72 |
+
3 2 5 1
|
| 73 |
+
4 3 4 1
|
| 74 |
+
5 5 6 1
|
| 75 |
+
6 5 18 1
|
| 76 |
+
7 6 7 1
|
| 77 |
+
8 6 20 am
|
| 78 |
+
9 7 8 1
|
| 79 |
+
10 8 9 ar
|
| 80 |
+
11 8 17 ar
|
| 81 |
+
12 9 10 ar
|
| 82 |
+
13 10 11 1
|
| 83 |
+
14 10 16 ar
|
| 84 |
+
15 11 12 am
|
| 85 |
+
16 12 13 ar
|
| 86 |
+
17 12 14 ar
|
| 87 |
+
18 12 15 ar
|
| 88 |
+
19 16 19 ar
|
| 89 |
+
20 17 18 1
|
| 90 |
+
21 17 19 ar
|
| 91 |
+
22 20 21 2
|
| 92 |
+
23 20 22 1
|
| 93 |
+
24 22 23 1
|
| 94 |
+
25 23 24 1
|
| 95 |
+
26 24 25 ar
|
| 96 |
+
27 24 29 ar
|
| 97 |
+
28 25 26 ar
|
| 98 |
+
29 26 27 ar
|
| 99 |
+
30 27 28 ar
|
| 100 |
+
31 28 29 ar
|
| 101 |
+
32 28 30 1
|
| 102 |
+
33 30 31 am
|
| 103 |
+
34 31 32 ar
|
| 104 |
+
35 31 33 ar
|
| 105 |
+
36 31 34 ar
|
| 106 |
+
37 3 35 1
|
| 107 |
+
38 4 36 1
|
| 108 |
+
39 4 37 1
|
| 109 |
+
40 4 38 1
|
| 110 |
+
41 5 39 1
|
| 111 |
+
42 7 40 1
|
| 112 |
+
43 7 41 1
|
| 113 |
+
44 9 42 1
|
| 114 |
+
45 11 43 1
|
| 115 |
+
46 16 44 1
|
| 116 |
+
47 18 45 1
|
| 117 |
+
48 18 46 1
|
| 118 |
+
49 19 47 1
|
| 119 |
+
50 22 48 1
|
| 120 |
+
51 22 49 1
|
| 121 |
+
52 23 50 1
|
| 122 |
+
53 23 51 1
|
| 123 |
+
54 25 52 1
|
| 124 |
+
55 26 53 1
|
| 125 |
+
56 27 54 1
|
| 126 |
+
57 29 55 1
|
| 127 |
+
58 30 56 1
|
| 128 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 129 |
+
1 UN5 1
|
| 130 |
+
|
2f6z/2f6z_ligand.sdf
ADDED
|
@@ -0,0 +1,124 @@
|
|
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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 |
+
2f6z_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
58 60 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
42.1340 12.7070 19.3600 O 0 0 0 0 0
|
| 6 |
+
41.6850 11.8470 18.6070 C 0 0 0 0 0
|
| 7 |
+
40.3630 11.7330 18.5270 N 0 0 0 0 0
|
| 8 |
+
39.5740 12.5390 19.4440 C 0 0 0 0 0
|
| 9 |
+
42.5750 10.9990 17.7340 C 0 0 0 0 0
|
| 10 |
+
41.7810 10.4200 16.6450 N 0 0 0 0 0
|
| 11 |
+
41.4220 11.1840 15.4460 C 0 0 0 0 0
|
| 12 |
+
42.1220 12.5330 15.3730 C 0 0 0 0 0
|
| 13 |
+
41.5980 13.4880 14.4970 C 0 0 0 0 0
|
| 14 |
+
42.1780 14.7620 14.3900 C 0 0 0 0 0
|
| 15 |
+
41.6450 15.6930 13.5530 N 0 0 0 0 0
|
| 16 |
+
42.2500 15.9450 12.0670 S 0 0 0 0 0
|
| 17 |
+
41.3270 16.9030 11.4450 O 0 0 0 0 0
|
| 18 |
+
43.6240 16.3930 12.2180 O 0 0 0 0 0
|
| 19 |
+
42.2530 14.6100 11.4220 O 0 0 0 0 0
|
| 20 |
+
43.2600 15.0460 15.2200 C 0 0 0 0 0
|
| 21 |
+
43.2070 12.8430 16.1720 C 0 0 0 0 0
|
| 22 |
+
43.7350 11.7880 17.1210 C 0 0 0 0 0
|
| 23 |
+
43.7940 14.1040 16.0960 C 0 0 0 0 0
|
| 24 |
+
41.3780 9.1580 16.7880 C 0 0 0 0 0
|
| 25 |
+
41.6760 8.4940 17.7750 O 0 0 0 0 0
|
| 26 |
+
40.5310 8.5820 15.6790 C 0 0 0 0 0
|
| 27 |
+
40.0970 7.1420 15.9500 C 0 0 0 0 0
|
| 28 |
+
39.0860 6.7490 14.8920 C 0 0 0 0 0
|
| 29 |
+
39.5100 6.0780 13.7460 C 0 0 0 0 0
|
| 30 |
+
38.5880 5.7110 12.7610 C 0 0 0 0 0
|
| 31 |
+
37.2410 6.0330 12.9180 C 0 0 0 0 0
|
| 32 |
+
36.8210 6.7180 14.0610 C 0 0 0 0 0
|
| 33 |
+
37.7440 7.0840 15.0360 C 0 0 0 0 0
|
| 34 |
+
35.5350 7.0730 14.2770 N 0 0 0 0 0
|
| 35 |
+
34.4960 7.6230 13.1840 S 0 0 0 0 0
|
| 36 |
+
33.9520 6.4720 12.4250 O 0 0 0 0 0
|
| 37 |
+
35.1430 8.5670 12.2350 O 0 0 0 0 0
|
| 38 |
+
33.4560 8.3920 13.9150 O 0 0 0 0 0
|
| 39 |
+
39.9220 11.1079 17.8523 H 0 0 0 0 0
|
| 40 |
+
39.8298 12.2749 20.4701 H 0 0 0 0 0
|
| 41 |
+
39.7883 13.5942 19.2748 H 0 0 0 0 0
|
| 42 |
+
38.5143 12.3501 19.2722 H 0 0 0 0 0
|
| 43 |
+
42.9989 10.2246 18.3732 H 0 0 0 0 0
|
| 44 |
+
40.3479 11.3671 15.4767 H 0 0 0 0 0
|
| 45 |
+
41.7277 10.6024 14.5763 H 0 0 0 0 0
|
| 46 |
+
40.7278 13.2403 13.8891 H 0 0 0 0 0
|
| 47 |
+
40.8468 16.2455 13.8661 H 0 0 0 0 0
|
| 48 |
+
42.8751 14.0375 11.8768 H 0 0 0 0 0
|
| 49 |
+
43.7045 16.0406 15.1826 H 0 0 0 0 0
|
| 50 |
+
44.3799 11.1035 16.5700 H 0 0 0 0 0
|
| 51 |
+
44.2960 12.2747 17.9188 H 0 0 0 0 0
|
| 52 |
+
44.6583 14.3498 16.7129 H 0 0 0 0 0
|
| 53 |
+
41.1290 8.5839 14.7677 H 0 0 0 0 0
|
| 54 |
+
39.6310 9.1913 15.5963 H 0 0 0 0 0
|
| 55 |
+
39.6527 7.0636 16.9422 H 0 0 0 0 0
|
| 56 |
+
40.9591 6.4760 15.9121 H 0 0 0 0 0
|
| 57 |
+
40.5655 5.8383 13.6172 H 0 0 0 0 0
|
| 58 |
+
38.9217 5.1745 11.8728 H 0 0 0 0 0
|
| 59 |
+
36.5182 5.7516 12.1522 H 0 0 0 0 0
|
| 60 |
+
37.4137 7.6356 15.9162 H 0 0 0 0 0
|
| 61 |
+
35.1893 6.9821 15.2323 H 0 0 0 0 0
|
| 62 |
+
35.4975 9.3150 12.7212 H 0 0 0 0 0
|
| 63 |
+
1 2 2 0 0 0
|
| 64 |
+
2 3 1 0 0 0
|
| 65 |
+
2 5 1 0 0 0
|
| 66 |
+
3 4 1 0 0 0
|
| 67 |
+
5 6 1 0 0 0
|
| 68 |
+
5 18 1 0 0 0
|
| 69 |
+
6 7 1 0 0 0
|
| 70 |
+
6 20 1 0 0 0
|
| 71 |
+
7 8 1 0 0 0
|
| 72 |
+
8 9 4 0 0 0
|
| 73 |
+
8 17 4 0 0 0
|
| 74 |
+
9 10 4 0 0 0
|
| 75 |
+
10 11 1 0 0 0
|
| 76 |
+
10 16 4 0 0 0
|
| 77 |
+
11 12 1 0 0 0
|
| 78 |
+
12 13 2 0 0 0
|
| 79 |
+
12 14 2 0 0 0
|
| 80 |
+
12 15 1 0 0 0
|
| 81 |
+
16 19 4 0 0 0
|
| 82 |
+
17 18 1 0 0 0
|
| 83 |
+
17 19 4 0 0 0
|
| 84 |
+
20 21 2 0 0 0
|
| 85 |
+
20 22 1 0 0 0
|
| 86 |
+
22 23 1 0 0 0
|
| 87 |
+
23 24 1 0 0 0
|
| 88 |
+
24 25 4 0 0 0
|
| 89 |
+
24 29 4 0 0 0
|
| 90 |
+
25 26 4 0 0 0
|
| 91 |
+
26 27 4 0 0 0
|
| 92 |
+
27 28 4 0 0 0
|
| 93 |
+
28 29 4 0 0 0
|
| 94 |
+
28 30 1 0 0 0
|
| 95 |
+
30 31 1 0 0 0
|
| 96 |
+
31 32 2 0 0 0
|
| 97 |
+
31 33 1 0 0 0
|
| 98 |
+
31 34 2 0 0 0
|
| 99 |
+
3 35 1 0 0 0
|
| 100 |
+
4 36 1 0 0 0
|
| 101 |
+
4 37 1 0 0 0
|
| 102 |
+
4 38 1 0 0 0
|
| 103 |
+
5 39 1 0 0 0
|
| 104 |
+
7 40 1 0 0 0
|
| 105 |
+
7 41 1 0 0 0
|
| 106 |
+
9 42 1 0 0 0
|
| 107 |
+
11 43 1 0 0 0
|
| 108 |
+
15 44 1 0 0 0
|
| 109 |
+
16 45 1 0 0 0
|
| 110 |
+
18 46 1 0 0 0
|
| 111 |
+
18 47 1 0 0 0
|
| 112 |
+
19 48 1 0 0 0
|
| 113 |
+
22 49 1 0 0 0
|
| 114 |
+
22 50 1 0 0 0
|
| 115 |
+
23 51 1 0 0 0
|
| 116 |
+
23 52 1 0 0 0
|
| 117 |
+
25 53 1 0 0 0
|
| 118 |
+
26 54 1 0 0 0
|
| 119 |
+
27 55 1 0 0 0
|
| 120 |
+
29 56 1 0 0 0
|
| 121 |
+
30 57 1 0 0 0
|
| 122 |
+
33 58 1 0 0 0
|
| 123 |
+
M END
|
| 124 |
+
$$$$
|
2f6z/2f6z_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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See raw diff
|
|
|
2f6z/2f6z_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|