Add batch 14
Browse filesThis view is limited to 50 files because it contains too many changes. See raw diff
- 1awi/1awi_ligand.mol2 +311 -0
- 1awi/1awi_ligand.sdf +303 -0
- 1awi/1awi_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1awi/1awi_protein_processed_fix.pdb +0 -0
- 1eat/1eat_ligand.mol2 +131 -0
- 1eat/1eat_ligand.sdf +121 -0
- 1eat/1eat_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1eat/1eat_protein_processed_fix.pdb +0 -0
- 1fch/1fch_ligand.mol2 +202 -0
- 1fch/1fch_ligand.sdf +194 -0
- 1fch/1fch_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fch/1fch_protein_processed_fix.pdb +0 -0
- 1fpp/1fpp_ligand.mol2 +113 -0
- 1fpp/1fpp_ligand.sdf +109 -0
- 1fpp/1fpp_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1fpp/1fpp_protein_processed_fix.pdb +0 -0
- 1g6s/1g6s_ligand.mol2 +64 -0
- 1g6s/1g6s_ligand.sdf +60 -0
- 1g6s/1g6s_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1g6s/1g6s_protein_processed_fix.pdb +0 -0
- 1j36/1j36_ligand.mol2 +133 -0
- 1j36/1j36_ligand.sdf +127 -0
- 1j36/1j36_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1j36/1j36_protein_processed_fix.pdb +0 -0
- 1qkb/1qkb_ligand.mol2 +141 -0
- 1qkb/1qkb_ligand.sdf +133 -0
- 1qkb/1qkb_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1qkb/1qkb_protein_processed_fix.pdb +0 -0
- 1s39/1s39_ligand.mol2 +55 -0
- 1s39/1s39_ligand.sdf +45 -0
- 1s39/1s39_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1s39/1s39_protein_processed_fix.pdb +0 -0
- 1tkz/1tkz_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tkz/1tkz_protein_processed_fix.pdb +0 -0
- 1tmn/1tmn_ligand.mol2 +152 -0
- 1tmn/1tmn_ligand.sdf +144 -0
- 1tmn/1tmn_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1tmn/1tmn_protein_processed_fix.pdb +0 -0
- 1y2e/1y2e_ligand.mol2 +89 -0
- 1y2e/1y2e_ligand.sdf +79 -0
- 1y2e/1y2e_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1y2e/1y2e_protein_processed_fix.pdb +0 -0
- 1zhl/1zhl_ligand.mol2 +425 -0
- 1zhl/1zhl_ligand.sdf +419 -0
- 1zhl/1zhl_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 1zhl/1zhl_protein_processed_fix.pdb +0 -0
- 2c6c/2c6c_ligand.mol2 +84 -0
- 2c6c/2c6c_ligand.sdf +80 -0
- 2c6c/2c6c_protein_esmfold_aligned_tr_fix.pdb +0 -0
- 2c6c/2c6c_protein_processed_fix.pdb +0 -0
1awi/1awi_ligand.mol2
ADDED
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| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:46 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1awi_ligand
|
| 7 |
+
143 152 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 30.3990 78.5970 38.4640 N.4 1 PRO 0.2461
|
| 14 |
+
2 CA 31.3660 77.5690 38.0550 C.3 1 PRO 0.0671
|
| 15 |
+
3 C 31.0050 76.1880 38.6270 C.2 1 PRO 0.2293
|
| 16 |
+
4 O 31.6040 75.7300 39.6050 O.2 1 PRO -0.3905
|
| 17 |
+
5 CB 32.6820 78.1050 38.6220 C.3 1 PRO 0.0127
|
| 18 |
+
6 CG 32.2420 78.8430 39.8560 C.3 1 PRO -0.0053
|
| 19 |
+
7 CD 31.0130 79.5740 39.3810 C.3 1 PRO -0.0313
|
| 20 |
+
8 N 30.0490 75.4870 37.9850 N.am 1 PRO -0.2471
|
| 21 |
+
9 CA 29.6000 74.1620 38.4270 C.3 1 PRO 0.1341
|
| 22 |
+
10 C 30.6790 73.0940 38.3910 C.2 1 PRO 0.2066
|
| 23 |
+
11 O 31.7560 73.3020 37.8330 O.2 1 PRO -0.3942
|
| 24 |
+
12 CB 28.4570 73.8510 37.4610 C.3 1 PRO -0.0104
|
| 25 |
+
13 CG 28.8910 74.5370 36.2080 C.3 1 PRO -0.0281
|
| 26 |
+
14 CD 29.4010 75.8620 36.7140 C.3 1 PRO 0.0371
|
| 27 |
+
15 N 30.4340 71.9640 39.0700 N.am 1 PRO -0.2498
|
| 28 |
+
16 CA 31.3880 70.8540 39.1140 C.3 1 PRO 0.1340
|
| 29 |
+
17 C 31.2980 70.1170 37.7900 C.2 1 PRO 0.2066
|
| 30 |
+
18 O 30.2820 70.1940 37.1000 O.2 1 PRO -0.3942
|
| 31 |
+
19 CB 30.8470 69.9720 40.2440 C.3 1 PRO -0.0104
|
| 32 |
+
20 CG 29.9280 70.8850 41.0250 C.3 1 PRO -0.0281
|
| 33 |
+
21 CD 29.2850 71.6920 39.9450 C.3 1 PRO 0.0369
|
| 34 |
+
22 N 32.3530 69.3860 37.4200 N.am 1 PRO -0.2498
|
| 35 |
+
23 CA 32.3250 68.6510 36.1580 C.3 1 PRO 0.1340
|
| 36 |
+
24 C 31.1920 67.6230 36.1410 C.2 1 PRO 0.2066
|
| 37 |
+
25 O 30.9370 66.9400 37.1370 O.2 1 PRO -0.3942
|
| 38 |
+
26 CB 33.7000 67.9960 36.1230 C.3 1 PRO -0.0104
|
| 39 |
+
27 CG 34.0230 67.8050 37.5700 C.3 1 PRO -0.0281
|
| 40 |
+
28 CD 33.5990 69.1210 38.1520 C.3 1 PRO 0.0369
|
| 41 |
+
29 N 30.4340 67.5840 35.0400 N.am 1 PRO -0.2498
|
| 42 |
+
30 CA 29.3120 66.6700 34.8470 C.3 1 PRO 0.1340
|
| 43 |
+
31 C 29.7410 65.2430 34.5380 C.2 1 PRO 0.2066
|
| 44 |
+
32 O 30.9170 64.9740 34.2780 O.2 1 PRO -0.3942
|
| 45 |
+
33 CB 28.5840 67.2890 33.6590 C.3 1 PRO -0.0104
|
| 46 |
+
34 CG 28.9210 68.7200 33.7710 C.3 1 PRO -0.0281
|
| 47 |
+
35 CD 30.3860 68.6480 34.0320 C.3 1 PRO 0.0369
|
| 48 |
+
36 N 28.7930 64.2960 34.6160 N.am 1 PRO -0.2498
|
| 49 |
+
37 CA 29.1310 62.9030 34.3240 C.3 1 PRO 0.1340
|
| 50 |
+
38 C 29.5600 62.8190 32.8650 C.2 1 PRO 0.2066
|
| 51 |
+
39 O 29.2770 63.7180 32.0770 O.2 1 PRO -0.3942
|
| 52 |
+
40 CB 27.8080 62.1790 34.5560 C.3 1 PRO -0.0104
|
| 53 |
+
41 CG 27.1430 63.0140 35.6190 C.3 1 PRO -0.0281
|
| 54 |
+
42 CD 27.4140 64.4080 35.1300 C.3 1 PRO 0.0369
|
| 55 |
+
43 N 30.2770 61.7590 32.4870 N.am 1 PRO -0.2498
|
| 56 |
+
44 CA 30.6830 61.6810 31.0850 C.3 1 PRO 0.1340
|
| 57 |
+
45 C 29.4440 61.3440 30.2580 C.2 1 PRO 0.2066
|
| 58 |
+
46 O 28.3410 61.2600 30.8030 O.2 1 PRO -0.3942
|
| 59 |
+
47 CB 31.6980 60.5440 31.1020 C.3 1 PRO -0.0104
|
| 60 |
+
48 CG 31.1550 59.6350 32.1700 C.3 1 PRO -0.0281
|
| 61 |
+
49 CD 30.7580 60.5940 33.2550 C.3 1 PRO 0.0369
|
| 62 |
+
50 N 29.5710 61.2980 28.9250 N.am 1 PRO -0.2498
|
| 63 |
+
51 CA 28.3560 60.9580 28.1830 C.3 1 PRO 0.1340
|
| 64 |
+
52 C 28.1330 59.4650 28.3500 C.2 1 PRO 0.2066
|
| 65 |
+
53 O 29.0510 58.7390 28.7410 O.2 1 PRO -0.3942
|
| 66 |
+
54 CB 28.7270 61.3070 26.7420 C.3 1 PRO -0.0104
|
| 67 |
+
55 CG 29.7110 62.4090 26.9140 C.3 1 PRO -0.0281
|
| 68 |
+
56 CD 30.5790 61.8670 28.0230 C.3 1 PRO 0.0369
|
| 69 |
+
57 N 26.8880 59.0040 28.1620 N.am 1 PRO -0.2498
|
| 70 |
+
58 CA 26.5670 57.5800 28.2960 C.3 1 PRO 0.1339
|
| 71 |
+
59 C 27.5360 56.6870 27.4950 C.2 1 PRO 0.2060
|
| 72 |
+
60 O 28.1300 57.1390 26.5130 O.2 1 PRO -0.3942
|
| 73 |
+
61 CB 25.1290 57.5350 27.7980 C.3 1 PRO -0.0104
|
| 74 |
+
62 CG 24.5690 58.8200 28.3620 C.3 1 PRO -0.0281
|
| 75 |
+
63 CD 25.6580 59.8020 27.9840 C.3 1 PRO 0.0369
|
| 76 |
+
64 N 27.6390 55.3960 27.8650 N.am 1 PRO -0.2556
|
| 77 |
+
65 CA 28.4810 54.3500 27.2930 C.3 1 PRO 0.0972
|
| 78 |
+
66 C 29.7710 54.7780 26.5890 C.2 1 PRO 0.0603
|
| 79 |
+
67 O 30.1370 54.1470 25.5770 O.co2 1 PRO -0.5666
|
| 80 |
+
68 CB 27.4990 53.6080 26.3960 C.3 1 PRO -0.0159
|
| 81 |
+
69 CG 26.1920 53.6750 27.2180 C.3 1 PRO -0.0288
|
| 82 |
+
70 CD 26.4050 54.7490 28.3120 C.3 1 PRO 0.0362
|
| 83 |
+
71 OXT 30.4670 55.6620 27.1370 O.co2 1 PRO -0.5666
|
| 84 |
+
72 H1 29.6235 78.1520 38.9295 H 1 PRO 0.2035
|
| 85 |
+
73 H2 30.0665 79.0800 37.6441 H 1 PRO 0.2035
|
| 86 |
+
74 H3 31.4173 77.4968 36.9586 H 1 PRO 0.1099
|
| 87 |
+
75 H4 33.1725 78.7840 37.9090 H 1 PRO 0.0347
|
| 88 |
+
76 H5 33.3672 77.2828 38.8761 H 1 PRO 0.0347
|
| 89 |
+
77 H6 33.0164 79.5468 40.1951 H 1 PRO 0.0320
|
| 90 |
+
78 H7 31.9988 78.1450 40.6706 H 1 PRO 0.0320
|
| 91 |
+
79 H8 31.2805 80.5014 38.8535 H 1 PRO 0.0814
|
| 92 |
+
80 H9 30.3411 79.8097 40.2194 H 1 PRO 0.0814
|
| 93 |
+
81 H10 29.2196 74.2243 39.4572 H 1 PRO 0.0802
|
| 94 |
+
82 H11 27.5046 74.2609 37.8282 H 1 PRO 0.0313
|
| 95 |
+
83 H12 28.3537 72.7671 37.3044 H 1 PRO 0.0313
|
| 96 |
+
84 H13 28.0454 74.6750 35.5182 H 1 PRO 0.0287
|
| 97 |
+
85 H14 29.6882 73.9723 35.7025 H 1 PRO 0.0287
|
| 98 |
+
86 H15 28.5749 76.5687 36.8818 H 1 PRO 0.0524
|
| 99 |
+
87 H16 30.1249 76.3037 36.0134 H 1 PRO 0.0524
|
| 100 |
+
88 H17 32.4166 71.1906 39.3107 H 1 PRO 0.0802
|
| 101 |
+
89 H18 31.6670 69.6078 40.8804 H 1 PRO 0.0313
|
| 102 |
+
90 H19 30.2905 69.1150 39.8368 H 1 PRO 0.0313
|
| 103 |
+
91 H20 30.4961 71.5254 41.7158 H 1 PRO 0.0287
|
| 104 |
+
92 H21 29.1805 70.3088 41.5900 H 1 PRO 0.0287
|
| 105 |
+
93 H22 28.8506 72.6219 40.3408 H 1 PRO 0.0524
|
| 106 |
+
94 H23 28.5067 71.1175 39.4214 H 1 PRO 0.0524
|
| 107 |
+
95 H24 32.1994 69.3366 35.3070 H 1 PRO 0.0802
|
| 108 |
+
96 H25 34.4374 68.6520 35.6373 H 1 PRO 0.0313
|
| 109 |
+
97 H26 33.6642 67.0311 35.5960 H 1 PRO 0.0313
|
| 110 |
+
98 H27 35.0980 67.6275 37.7210 H 1 PRO 0.0287
|
| 111 |
+
99 H28 33.4495 66.9719 38.0024 H 1 PRO 0.0287
|
| 112 |
+
100 H29 34.3489 69.9031 37.9623 H 1 PRO 0.0524
|
| 113 |
+
101 H30 33.4184 69.0408 39.2341 H 1 PRO 0.0524
|
| 114 |
+
102 H31 28.6687 66.6598 35.7392 H 1 PRO 0.0802
|
| 115 |
+
103 H32 27.4980 67.1317 33.7354 H 1 PRO 0.0313
|
| 116 |
+
104 H33 28.9493 66.8702 32.7097 H 1 PRO 0.0313
|
| 117 |
+
105 H34 28.3852 69.1971 34.6049 H 1 PRO 0.0287
|
| 118 |
+
106 H35 28.7031 69.2605 32.8381 H 1 PRO 0.0287
|
| 119 |
+
107 H36 30.7738 69.5982 34.4278 H 1 PRO 0.0524
|
| 120 |
+
108 H37 30.9455 68.3726 33.1259 H 1 PRO 0.0524
|
| 121 |
+
109 H38 29.9238 62.5188 34.9827 H 1 PRO 0.0802
|
| 122 |
+
110 H39 27.9771 61.1512 34.9096 H 1 PRO 0.0313
|
| 123 |
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|
| 124 |
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|
| 125 |
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113 H42 26.0632 62.8107 35.6706 H 1 PRO 0.0287
|
| 126 |
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114 H43 27.3525 65.1376 35.9509 H 1 PRO 0.0524
|
| 127 |
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115 H44 26.7130 64.6940 34.3320 H 1 PRO 0.0524
|
| 128 |
+
116 H45 31.1365 62.6175 30.7284 H 1 PRO 0.0802
|
| 129 |
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117 H46 32.7010 60.9110 31.3653 H 1 PRO 0.0313
|
| 130 |
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|
| 131 |
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|
| 132 |
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|
| 133 |
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|
| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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|
| 144 |
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|
| 145 |
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|
| 146 |
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|
| 147 |
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|
| 148 |
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136 H65 25.5481 60.1347 26.9413 H 1 PRO 0.0524
|
| 149 |
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|
| 150 |
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|
| 151 |
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|
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|
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|
| 154 |
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|
| 155 |
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143 H72 25.5677 55.4618 28.3411 H 1 PRO 0.0524
|
| 156 |
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@<TRIPOS>BOND
|
| 157 |
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1 2 1 1
|
| 158 |
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2 2 5 1
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3 3 2 1
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@<TRIPOS>SUBSTRUCTURE
|
| 310 |
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1 PRO 1
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|
1awi/1awi_ligand.sdf
ADDED
|
@@ -0,0 +1,303 @@
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| 1 |
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1awi_ligand
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-I-interpret-
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| 53 |
+
30.7580 60.5940 33.2550 C 0 0 0 0 0
|
| 54 |
+
29.5710 61.2980 28.9250 N 0 0 0 0 0
|
| 55 |
+
28.3560 60.9580 28.1830 C 0 0 0 0 0
|
| 56 |
+
28.1330 59.4650 28.3500 C 0 0 0 0 0
|
| 57 |
+
29.0510 58.7390 28.7410 O 0 0 0 0 0
|
| 58 |
+
28.7270 61.3070 26.7420 C 0 0 0 0 0
|
| 59 |
+
29.7110 62.4090 26.9140 C 0 0 0 0 0
|
| 60 |
+
30.5790 61.8670 28.0230 C 0 0 0 0 0
|
| 61 |
+
26.8880 59.0040 28.1620 N 0 0 0 0 0
|
| 62 |
+
26.5670 57.5800 28.2960 C 0 0 0 0 0
|
| 63 |
+
27.5360 56.6870 27.4950 C 0 0 0 0 0
|
| 64 |
+
28.1300 57.1390 26.5130 O 0 0 0 0 0
|
| 65 |
+
25.1290 57.5350 27.7980 C 0 0 0 0 0
|
| 66 |
+
24.5690 58.8200 28.3620 C 0 0 0 0 0
|
| 67 |
+
25.6580 59.8020 27.9840 C 0 0 0 0 0
|
| 68 |
+
27.6390 55.3960 27.8650 N 0 0 0 0 0
|
| 69 |
+
28.4810 54.3500 27.2930 C 0 0 0 0 0
|
| 70 |
+
29.7710 54.7780 26.5890 C 0 0 0 0 0
|
| 71 |
+
30.1370 54.1470 25.5770 O 0 0 0 0 0
|
| 72 |
+
27.4990 53.6080 26.3960 C 0 0 0 0 0
|
| 73 |
+
26.1920 53.6750 27.2180 C 0 0 0 0 0
|
| 74 |
+
26.4050 54.7490 28.3120 C 0 0 0 0 0
|
| 75 |
+
30.4670 55.6620 27.1370 O 0 0 0 0 0
|
| 76 |
+
29.6244 78.1410 38.9461 H 0 0 0 0 0
|
| 77 |
+
30.0775 79.0904 37.6312 H 0 0 0 0 0
|
| 78 |
+
31.4005 77.4087 36.9774 H 0 0 0 0 0
|
| 79 |
+
33.2178 78.7412 37.9175 H 0 0 0 0 0
|
| 80 |
+
33.4027 77.3157 38.8359 H 0 0 0 0 0
|
| 81 |
+
33.0089 79.5099 40.2499 H 0 0 0 0 0
|
| 82 |
+
32.0452 78.1823 40.7003 H 0 0 0 0 0
|
| 83 |
+
31.2397 80.5267 38.9024 H 0 0 0 0 0
|
| 84 |
+
30.3514 79.8726 40.1941 H 0 0 0 0 0
|
| 85 |
+
29.3053 74.1660 39.4764 H 0 0 0 0 0
|
| 86 |
+
27.4887 74.1975 37.8221 H 0 0 0 0 0
|
| 87 |
+
28.2934 72.7819 37.3258 H 0 0 0 0 0
|
| 88 |
+
28.0863 74.6414 35.4803 H 0 0 0 0 0
|
| 89 |
+
29.6438 73.9752 35.6550 H 0 0 0 0 0
|
| 90 |
+
28.6131 76.6049 36.8380 H 0 0 0 0 0
|
| 91 |
+
30.0789 76.3544 36.0168 H 0 0 0 0 0
|
| 92 |
+
32.4248 71.1494 39.2746 H 0 0 0 0 0
|
| 93 |
+
31.6454 69.5655 40.8648 H 0 0 0 0 0
|
| 94 |
+
30.3259 69.0931 39.8643 H 0 0 0 0 0
|
| 95 |
+
30.4535 71.4947 41.7599 H 0 0 0 0 0
|
| 96 |
+
29.2095 70.3443 41.6410 H 0 0 0 0 0
|
| 97 |
+
28.7856 72.5909 40.3064 H 0 0 0 0 0
|
| 98 |
+
28.4630 71.1803 39.4444 H 0 0 0 0 0
|
| 99 |
+
32.1350 69.2789 35.2876 H 0 0 0 0 0
|
| 100 |
+
34.4417 68.6019 35.6026 H 0 0 0 0 0
|
| 101 |
+
33.7066 67.0607 35.5633 H 0 0 0 0 0
|
| 102 |
+
35.0704 67.5657 37.7537 H 0 0 0 0 0
|
| 103 |
+
33.5192 66.9488 38.0185 H 0 0 0 0 0
|
| 104 |
+
34.3454 69.9069 38.0361 H 0 0 0 0 0
|
| 105 |
+
33.4689 69.0947 39.2339 H 0 0 0 0 0
|
| 106 |
+
28.7054 66.5701 35.7471 H 0 0 0 0 0
|
| 107 |
+
27.5098 67.1055 33.6801 H 0 0 0 0 0
|
| 108 |
+
28.8886 66.8571 32.7057 H 0 0 0 0 0
|
| 109 |
+
28.3608 69.2456 34.5443 H 0 0 0 0 0
|
| 110 |
+
28.6585 69.3050 32.8895 H 0 0 0 0 0
|
| 111 |
+
30.8238 69.5902 34.3616 H 0 0 0 0 0
|
| 112 |
+
30.9844 68.4440 33.1441 H 0 0 0 0 0
|
| 113 |
+
29.9391 62.4847 34.9241 H 0 0 0 0 0
|
| 114 |
+
27.9434 61.1408 34.8592 H 0 0 0 0 0
|
| 115 |
+
27.2087 62.0958 33.6494 H 0 0 0 0 0
|
| 116 |
+
27.5262 62.8244 36.6216 H 0 0 0 0 0
|
| 117 |
+
26.0819 62.7961 35.7404 H 0 0 0 0 0
|
| 118 |
+
27.3051 65.1647 35.9070 H 0 0 0 0 0
|
| 119 |
+
26.7011 64.7457 34.3778 H 0 0 0 0 0
|
| 120 |
+
31.1045 62.5909 30.6577 H 0 0 0 0 0
|
| 121 |
+
32.7136 60.8826 31.3067 H 0 0 0 0 0
|
| 122 |
+
31.8018 60.0511 30.1354 H 0 0 0 0 0
|
| 123 |
+
31.8806 58.8936 32.5045 H 0 0 0 0 0
|
| 124 |
+
30.3240 59.0214 31.8219 H 0 0 0 0 0
|
| 125 |
+
31.5764 60.8363 33.9329 H 0 0 0 0 0
|
| 126 |
+
30.0066 60.1875 33.9319 H 0 0 0 0 0
|
| 127 |
+
27.4483 61.4700 28.5025 H 0 0 0 0 0
|
| 128 |
+
27.8658 61.5968 26.1400 H 0 0 0 0 0
|
| 129 |
+
29.1317 60.4585 26.1903 H 0 0 0 0 0
|
| 130 |
+
29.2532 63.3701 27.1483 H 0 0 0 0 0
|
| 131 |
+
30.2629 62.6470 26.0047 H 0 0 0 0 0
|
| 132 |
+
31.2117 62.6204 28.4923 H 0 0 0 0 0
|
| 133 |
+
31.3220 61.1448 27.6848 H 0 0 0 0 0
|
| 134 |
+
26.6718 57.1886 29.3079 H 0 0 0 0 0
|
| 135 |
+
24.5856 56.6464 28.1192 H 0 0 0 0 0
|
| 136 |
+
25.0469 57.4644 26.7134 H 0 0 0 0 0
|
| 137 |
+
24.3646 58.7793 29.4319 H 0 0 0 0 0
|
| 138 |
+
23.5855 59.0809 27.9711 H 0 0 0 0 0
|
| 139 |
+
25.6455 60.7067 28.5919 H 0 0 0 0 0
|
| 140 |
+
25.5466 60.1931 26.9727 H 0 0 0 0 0
|
| 141 |
+
28.9331 53.7425 28.0770 H 0 0 0 0 0
|
| 142 |
+
27.8112 52.5891 26.1669 H 0 0 0 0 0
|
| 143 |
+
27.4058 54.0486 25.4034 H 0 0 0 0 0
|
| 144 |
+
25.9656 52.7069 27.6648 H 0 0 0 0 0
|
| 145 |
+
25.3466 53.9340 26.5806 H 0 0 0 0 0
|
| 146 |
+
26.4743 54.3339 29.3175 H 0 0 0 0 0
|
| 147 |
+
25.5665 55.4385 28.4099 H 0 0 0 0 0
|
| 148 |
+
29.9953 56.0149 27.8950 H 0 0 0 0 0
|
| 149 |
+
2 1 1 0 0 0
|
| 150 |
+
2 5 1 0 0 0
|
| 151 |
+
3 2 1 0 0 0
|
| 152 |
+
3 4 2 0 0 0
|
| 153 |
+
5 6 1 0 0 0
|
| 154 |
+
6 7 1 0 0 0
|
| 155 |
+
1 7 1 0 0 0
|
| 156 |
+
9 8 1 0 0 0
|
| 157 |
+
9 12 1 0 0 0
|
| 158 |
+
10 9 1 0 0 0
|
| 159 |
+
10 11 2 0 0 0
|
| 160 |
+
12 13 1 0 0 0
|
| 161 |
+
13 14 1 0 0 0
|
| 162 |
+
8 14 1 0 0 0
|
| 163 |
+
16 15 1 0 0 0
|
| 164 |
+
16 19 1 0 0 0
|
| 165 |
+
17 16 1 0 0 0
|
| 166 |
+
17 18 2 0 0 0
|
| 167 |
+
19 20 1 0 0 0
|
| 168 |
+
20 21 1 0 0 0
|
| 169 |
+
15 21 1 0 0 0
|
| 170 |
+
23 22 1 0 0 0
|
| 171 |
+
23 26 1 0 0 0
|
| 172 |
+
24 23 1 0 0 0
|
| 173 |
+
24 25 2 0 0 0
|
| 174 |
+
26 27 1 0 0 0
|
| 175 |
+
27 28 1 0 0 0
|
| 176 |
+
22 28 1 0 0 0
|
| 177 |
+
30 29 1 0 0 0
|
| 178 |
+
30 33 1 0 0 0
|
| 179 |
+
31 30 1 0 0 0
|
| 180 |
+
31 32 2 0 0 0
|
| 181 |
+
33 34 1 0 0 0
|
| 182 |
+
34 35 1 0 0 0
|
| 183 |
+
29 35 1 0 0 0
|
| 184 |
+
37 36 1 0 0 0
|
| 185 |
+
37 40 1 0 0 0
|
| 186 |
+
38 37 1 0 0 0
|
| 187 |
+
38 39 2 0 0 0
|
| 188 |
+
40 41 1 0 0 0
|
| 189 |
+
41 42 1 0 0 0
|
| 190 |
+
36 42 1 0 0 0
|
| 191 |
+
44 43 1 0 0 0
|
| 192 |
+
44 47 1 0 0 0
|
| 193 |
+
45 44 1 0 0 0
|
| 194 |
+
45 46 2 0 0 0
|
| 195 |
+
47 48 1 0 0 0
|
| 196 |
+
48 49 1 0 0 0
|
| 197 |
+
43 49 1 0 0 0
|
| 198 |
+
51 50 1 0 0 0
|
| 199 |
+
51 54 1 0 0 0
|
| 200 |
+
52 51 1 0 0 0
|
| 201 |
+
52 53 2 0 0 0
|
| 202 |
+
54 55 1 0 0 0
|
| 203 |
+
55 56 1 0 0 0
|
| 204 |
+
50 56 1 0 0 0
|
| 205 |
+
58 57 1 0 0 0
|
| 206 |
+
58 61 1 0 0 0
|
| 207 |
+
59 58 1 0 0 0
|
| 208 |
+
59 60 2 0 0 0
|
| 209 |
+
61 62 1 0 0 0
|
| 210 |
+
62 63 1 0 0 0
|
| 211 |
+
57 63 1 0 0 0
|
| 212 |
+
64 65 1 0 0 0
|
| 213 |
+
65 68 1 0 0 0
|
| 214 |
+
65 66 1 0 0 0
|
| 215 |
+
66 67 2 0 0 0
|
| 216 |
+
66 71 1 0 0 0
|
| 217 |
+
69 68 1 0 0 0
|
| 218 |
+
70 69 1 0 0 0
|
| 219 |
+
64 70 1 0 0 0
|
| 220 |
+
8 3 1 0 0 0
|
| 221 |
+
15 10 1 0 0 0
|
| 222 |
+
22 17 1 0 0 0
|
| 223 |
+
29 24 1 0 0 0
|
| 224 |
+
36 31 1 0 0 0
|
| 225 |
+
43 38 1 0 0 0
|
| 226 |
+
50 45 1 0 0 0
|
| 227 |
+
57 52 1 0 0 0
|
| 228 |
+
59 64 1 0 0 0
|
| 229 |
+
1 72 1 0 0 0
|
| 230 |
+
1 73 1 0 0 0
|
| 231 |
+
2 74 1 0 0 0
|
| 232 |
+
5 75 1 0 0 0
|
| 233 |
+
5 76 1 0 0 0
|
| 234 |
+
6 77 1 0 0 0
|
| 235 |
+
6 78 1 0 0 0
|
| 236 |
+
7 79 1 0 0 0
|
| 237 |
+
7 80 1 0 0 0
|
| 238 |
+
9 81 1 0 0 0
|
| 239 |
+
12 82 1 0 0 0
|
| 240 |
+
12 83 1 0 0 0
|
| 241 |
+
13 84 1 0 0 0
|
| 242 |
+
13 85 1 0 0 0
|
| 243 |
+
14 86 1 0 0 0
|
| 244 |
+
14 87 1 0 0 0
|
| 245 |
+
16 88 1 0 0 0
|
| 246 |
+
19 89 1 0 0 0
|
| 247 |
+
19 90 1 0 0 0
|
| 248 |
+
20 91 1 0 0 0
|
| 249 |
+
20 92 1 0 0 0
|
| 250 |
+
21 93 1 0 0 0
|
| 251 |
+
21 94 1 0 0 0
|
| 252 |
+
23 95 1 0 0 0
|
| 253 |
+
26 96 1 0 0 0
|
| 254 |
+
26 97 1 0 0 0
|
| 255 |
+
27 98 1 0 0 0
|
| 256 |
+
27 99 1 0 0 0
|
| 257 |
+
28100 1 0 0 0
|
| 258 |
+
28101 1 0 0 0
|
| 259 |
+
30102 1 0 0 0
|
| 260 |
+
33103 1 0 0 0
|
| 261 |
+
33104 1 0 0 0
|
| 262 |
+
34105 1 0 0 0
|
| 263 |
+
34106 1 0 0 0
|
| 264 |
+
35107 1 0 0 0
|
| 265 |
+
35108 1 0 0 0
|
| 266 |
+
37109 1 0 0 0
|
| 267 |
+
40110 1 0 0 0
|
| 268 |
+
40111 1 0 0 0
|
| 269 |
+
41112 1 0 0 0
|
| 270 |
+
41113 1 0 0 0
|
| 271 |
+
42114 1 0 0 0
|
| 272 |
+
42115 1 0 0 0
|
| 273 |
+
44116 1 0 0 0
|
| 274 |
+
47117 1 0 0 0
|
| 275 |
+
47118 1 0 0 0
|
| 276 |
+
48119 1 0 0 0
|
| 277 |
+
48120 1 0 0 0
|
| 278 |
+
49121 1 0 0 0
|
| 279 |
+
49122 1 0 0 0
|
| 280 |
+
51123 1 0 0 0
|
| 281 |
+
54124 1 0 0 0
|
| 282 |
+
54125 1 0 0 0
|
| 283 |
+
55126 1 0 0 0
|
| 284 |
+
55127 1 0 0 0
|
| 285 |
+
56128 1 0 0 0
|
| 286 |
+
56129 1 0 0 0
|
| 287 |
+
58130 1 0 0 0
|
| 288 |
+
61131 1 0 0 0
|
| 289 |
+
61132 1 0 0 0
|
| 290 |
+
62133 1 0 0 0
|
| 291 |
+
62134 1 0 0 0
|
| 292 |
+
63135 1 0 0 0
|
| 293 |
+
63136 1 0 0 0
|
| 294 |
+
65137 1 0 0 0
|
| 295 |
+
68138 1 0 0 0
|
| 296 |
+
68139 1 0 0 0
|
| 297 |
+
69140 1 0 0 0
|
| 298 |
+
69141 1 0 0 0
|
| 299 |
+
70142 1 0 0 0
|
| 300 |
+
70143 1 0 0 0
|
| 301 |
+
71144 1 0 0 0
|
| 302 |
+
M END
|
| 303 |
+
$$$$
|
1awi/1awi_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
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|
1awi/1awi_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1eat/1eat_ligand.mol2
ADDED
|
@@ -0,0 +1,131 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:45 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1eat_ligand
|
| 7 |
+
57 58 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -8.2040 22.4010 36.7880 C.3 1 TFI 0.4175
|
| 14 |
+
2 C2 -8.7890 23.5050 37.7160 C.3 1 TFI 0.1729
|
| 15 |
+
3 C3 -10.3040 23.4010 37.8790 C.3 1 TFI 0.0787
|
| 16 |
+
4 C4 -11.1400 24.6340 38.2900 C.3 1 TFI -0.0209
|
| 17 |
+
5 C5 -12.6170 24.4600 38.0110 C.3 1 TFI -0.0605
|
| 18 |
+
6 C6 -10.9110 25.0880 39.7170 C.3 1 TFI -0.0605
|
| 19 |
+
7 C7 -11.3540 21.2360 38.4010 C.2 1 TFI 0.2076
|
| 20 |
+
8 C8 -11.4600 20.1430 39.4620 C.3 1 TFI 0.1533
|
| 21 |
+
9 C9 -13.8800 19.6170 39.3700 C.2 1 TFI 0.2486
|
| 22 |
+
10 C10 -14.8990 18.5650 39.2610 C.2 1 TFI 0.1396
|
| 23 |
+
11 C11 -14.4860 17.3190 38.9440 C.2 1 TFI -0.0119
|
| 24 |
+
12 C12 -12.2340 17.9170 38.7430 C.2 1 TFI 0.1429
|
| 25 |
+
13 C13 -10.8370 17.4790 38.4100 C.ar 1 TFI 0.0215
|
| 26 |
+
14 C14 -10.1170 18.0820 37.3630 C.ar 1 TFI -0.0557
|
| 27 |
+
15 C15 -8.8520 17.6470 37.0630 C.ar 1 TFI -0.0387
|
| 28 |
+
16 C16 -8.3080 16.5610 37.7550 C.ar 1 TFI 0.0410
|
| 29 |
+
17 C17 -9.0600 15.8830 38.7070 C.ar 1 TFI -0.0387
|
| 30 |
+
18 C18 -10.3000 16.3570 39.0490 C.ar 1 TFI -0.0557
|
| 31 |
+
19 C19 -16.5730 18.1200 42.0370 C.3 1 TFI 0.0792
|
| 32 |
+
20 N1 -10.5670 22.2490 38.7670 N.am 1 TFI -0.2785
|
| 33 |
+
21 N2 -12.5550 19.2090 39.1760 N.am 1 TFI -0.1770
|
| 34 |
+
22 N3 -13.1710 17.0010 38.6600 N.2 1 TFI -0.3272
|
| 35 |
+
23 N4 -16.2420 18.9510 39.5160 N.am 1 TFI -0.1862
|
| 36 |
+
24 N5 -6.9670 16.1770 37.5120 N.pl3 1 TFI -0.3338
|
| 37 |
+
25 O1 -8.4550 24.7180 37.1560 O.3 1 TFI -0.3809
|
| 38 |
+
26 O2 -12.0050 21.1960 37.3630 O.2 1 TFI -0.3940
|
| 39 |
+
27 O3 -14.1720 20.7850 39.6380 O.2 1 TFI -0.3989
|
| 40 |
+
28 O4 -18.4720 18.8100 40.5070 O.2 1 TFI -0.1497
|
| 41 |
+
29 O5 -17.2400 16.7790 40.0020 O.2 1 TFI -0.1497
|
| 42 |
+
30 F1 -8.4420 21.1710 37.2250 F 1 TFI -0.1678
|
| 43 |
+
31 F2 -6.8910 22.4790 36.6400 F 1 TFI -0.1678
|
| 44 |
+
32 F3 -8.7120 22.4680 35.5710 F 1 TFI -0.1678
|
| 45 |
+
33 S1 -17.2630 18.1010 40.4550 S.o2 1 TFI 0.0578
|
| 46 |
+
34 H1 -8.3266 23.4189 38.7104 H 1 TFI 0.0707
|
| 47 |
+
35 H2 -10.6837 23.1334 36.8819 H 1 TFI 0.0587
|
| 48 |
+
36 H3 -10.7962 25.4576 37.6469 H 1 TFI 0.0318
|
| 49 |
+
37 H4 -13.1582 25.3654 38.3229 H 1 TFI 0.0233
|
| 50 |
+
38 H5 -12.9968 23.5940 38.5730 H 1 TFI 0.0233
|
| 51 |
+
39 H6 -12.7698 24.2941 36.9344 H 1 TFI 0.0233
|
| 52 |
+
40 H7 -9.8321 25.2072 39.8952 H 1 TFI 0.0233
|
| 53 |
+
41 H8 -11.3163 24.3364 40.4104 H 1 TFI 0.0233
|
| 54 |
+
42 H9 -11.4182 26.0501 39.8816 H 1 TFI 0.0233
|
| 55 |
+
43 H10 -11.6394 20.6128 40.4403 H 1 TFI 0.0864
|
| 56 |
+
44 H11 -10.5136 19.5832 39.4921 H 1 TFI 0.0864
|
| 57 |
+
45 H12 -15.2280 16.5226 38.9103 H 1 TFI 0.0472
|
| 58 |
+
46 H13 -10.5620 18.8901 36.7937 H 1 TFI 0.0626
|
| 59 |
+
47 H14 -8.2752 18.1438 36.2913 H 1 TFI 0.0532
|
| 60 |
+
48 H15 -8.6693 14.9868 39.1752 H 1 TFI 0.0532
|
| 61 |
+
49 H16 -10.8704 15.8567 39.8232 H 1 TFI 0.0626
|
| 62 |
+
50 H17 -17.2203 17.5576 42.7261 H 1 TFI 0.0488
|
| 63 |
+
51 H18 -16.4825 19.1595 42.3851 H 1 TFI 0.0488
|
| 64 |
+
52 H19 -15.5766 17.6549 42.0081 H 1 TFI 0.0488
|
| 65 |
+
53 H20 -10.1411 22.2283 39.6715 H 1 TFI 0.1856
|
| 66 |
+
54 H21 -16.5790 19.7929 39.0945 H 1 TFI 0.2180
|
| 67 |
+
55 H22 -6.4076 16.6779 36.8070 H 1 TFI 0.1743
|
| 68 |
+
56 H23 -6.5509 15.3968 38.0402 H 1 TFI 0.1743
|
| 69 |
+
57 H24 -7.5115 24.7718 37.0593 H 1 TFI 0.2103
|
| 70 |
+
@<TRIPOS>BOND
|
| 71 |
+
1 2 1 1
|
| 72 |
+
2 1 30 1
|
| 73 |
+
3 1 31 1
|
| 74 |
+
4 1 32 1
|
| 75 |
+
5 3 2 1
|
| 76 |
+
6 2 25 1
|
| 77 |
+
7 3 4 1
|
| 78 |
+
8 20 3 1
|
| 79 |
+
9 4 5 1
|
| 80 |
+
10 4 6 1
|
| 81 |
+
11 8 7 1
|
| 82 |
+
12 7 20 am
|
| 83 |
+
13 7 26 2
|
| 84 |
+
14 21 8 1
|
| 85 |
+
15 10 9 1
|
| 86 |
+
16 9 21 am
|
| 87 |
+
17 9 27 2
|
| 88 |
+
18 10 11 2
|
| 89 |
+
19 23 10 am
|
| 90 |
+
20 11 22 1
|
| 91 |
+
21 12 13 1
|
| 92 |
+
22 21 12 am
|
| 93 |
+
23 22 12 2
|
| 94 |
+
24 13 14 ar
|
| 95 |
+
25 13 18 ar
|
| 96 |
+
26 14 15 ar
|
| 97 |
+
27 15 16 ar
|
| 98 |
+
28 17 16 ar
|
| 99 |
+
29 16 24 1
|
| 100 |
+
30 18 17 ar
|
| 101 |
+
31 33 19 1
|
| 102 |
+
32 23 33 am
|
| 103 |
+
33 33 28 2
|
| 104 |
+
34 33 29 2
|
| 105 |
+
35 2 34 1
|
| 106 |
+
36 3 35 1
|
| 107 |
+
37 4 36 1
|
| 108 |
+
38 5 37 1
|
| 109 |
+
39 5 38 1
|
| 110 |
+
40 5 39 1
|
| 111 |
+
41 6 40 1
|
| 112 |
+
42 6 41 1
|
| 113 |
+
43 6 42 1
|
| 114 |
+
44 8 43 1
|
| 115 |
+
45 8 44 1
|
| 116 |
+
46 11 45 1
|
| 117 |
+
47 14 46 1
|
| 118 |
+
48 15 47 1
|
| 119 |
+
49 17 48 1
|
| 120 |
+
50 18 49 1
|
| 121 |
+
51 19 50 1
|
| 122 |
+
52 19 51 1
|
| 123 |
+
53 19 52 1
|
| 124 |
+
54 20 53 1
|
| 125 |
+
55 23 54 1
|
| 126 |
+
56 24 55 1
|
| 127 |
+
57 24 56 1
|
| 128 |
+
58 25 57 1
|
| 129 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 130 |
+
1 TFI 1
|
| 131 |
+
|
1eat/1eat_ligand.sdf
ADDED
|
@@ -0,0 +1,121 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1eat_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
57 58 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-8.2040 22.4010 36.7880 C 0 0 0 0 0
|
| 6 |
+
-8.7890 23.5050 37.7160 C 0 0 0 0 0
|
| 7 |
+
-10.3040 23.4010 37.8790 C 0 0 0 0 0
|
| 8 |
+
-11.1400 24.6340 38.2900 C 0 0 0 0 0
|
| 9 |
+
-12.6170 24.4600 38.0110 C 0 0 0 0 0
|
| 10 |
+
-10.9110 25.0880 39.7170 C 0 0 0 0 0
|
| 11 |
+
-11.3540 21.2360 38.4010 C 0 0 0 0 0
|
| 12 |
+
-11.4600 20.1430 39.4620 C 0 0 0 0 0
|
| 13 |
+
-13.8800 19.6170 39.3700 C 0 0 0 0 0
|
| 14 |
+
-14.8990 18.5650 39.2610 C 0 0 0 0 0
|
| 15 |
+
-14.4860 17.3190 38.9440 C 0 0 0 0 0
|
| 16 |
+
-12.2340 17.9170 38.7430 C 0 0 0 0 0
|
| 17 |
+
-10.8370 17.4790 38.4100 C 0 0 0 0 0
|
| 18 |
+
-10.1170 18.0820 37.3630 C 0 0 0 0 0
|
| 19 |
+
-8.8520 17.6470 37.0630 C 0 0 0 0 0
|
| 20 |
+
-8.3080 16.5610 37.7550 C 0 0 0 0 0
|
| 21 |
+
-9.0600 15.8830 38.7070 C 0 0 0 0 0
|
| 22 |
+
-10.3000 16.3570 39.0490 C 0 0 0 0 0
|
| 23 |
+
-16.5730 18.1200 42.0370 C 0 0 0 0 0
|
| 24 |
+
-10.5670 22.2490 38.7670 N 0 0 0 0 0
|
| 25 |
+
-12.5550 19.2090 39.1760 N 0 0 0 0 0
|
| 26 |
+
-13.1710 17.0010 38.6600 N 0 0 0 0 0
|
| 27 |
+
-16.2420 18.9510 39.5160 N 0 0 0 0 0
|
| 28 |
+
-6.9670 16.1770 37.5120 N 0 0 0 0 0
|
| 29 |
+
-8.4550 24.7180 37.1560 O 0 0 0 0 0
|
| 30 |
+
-12.0050 21.1960 37.3630 O 0 0 0 0 0
|
| 31 |
+
-14.1720 20.7850 39.6380 O 0 0 0 0 0
|
| 32 |
+
-18.4720 18.8100 40.5070 O 0 0 0 0 0
|
| 33 |
+
-17.2400 16.7790 40.0020 O 0 0 0 0 0
|
| 34 |
+
-8.4420 21.1710 37.2250 F 0 0 0 0 0
|
| 35 |
+
-6.8910 22.4790 36.6400 F 0 0 0 0 0
|
| 36 |
+
-8.7120 22.4680 35.5710 F 0 0 0 0 0
|
| 37 |
+
-17.2630 18.1010 40.4550 S 0 0 0 0 0
|
| 38 |
+
-8.3720 23.3896 38.7164 H 0 0 0 0 0
|
| 39 |
+
-10.6704 23.2848 36.8590 H 0 0 0 0 0
|
| 40 |
+
-10.7696 25.4338 37.6487 H 0 0 0 0 0
|
| 41 |
+
-13.0277 23.7113 38.6884 H 0 0 0 0 0
|
| 42 |
+
-13.1288 25.4101 38.1642 H 0 0 0 0 0
|
| 43 |
+
-12.7548 24.1337 36.9802 H 0 0 0 0 0
|
| 44 |
+
-11.4141 26.0413 39.8788 H 0 0 0 0 0
|
| 45 |
+
-11.3130 24.3425 40.4031 H 0 0 0 0 0
|
| 46 |
+
-9.8416 25.2057 39.8923 H 0 0 0 0 0
|
| 47 |
+
-11.6570 20.6172 40.4235 H 0 0 0 0 0
|
| 48 |
+
-10.5253 19.5823 39.4704 H 0 0 0 0 0
|
| 49 |
+
-15.2287 16.5219 38.9103 H 0 0 0 0 0
|
| 50 |
+
-10.5644 18.8945 36.7906 H 0 0 0 0 0
|
| 51 |
+
-8.2720 18.1466 36.2870 H 0 0 0 0 0
|
| 52 |
+
-8.6671 14.9818 39.1778 H 0 0 0 0 0
|
| 53 |
+
-10.8736 15.8539 39.8274 H 0 0 0 0 0
|
| 54 |
+
-16.3949 19.1512 42.3420 H 0 0 0 0 0
|
| 55 |
+
-17.2605 17.6461 42.7376 H 0 0 0 0 0
|
| 56 |
+
-15.6293 17.5746 42.0270 H 0 0 0 0 0
|
| 57 |
+
-10.1326 22.2279 39.6896 H 0 0 0 0 0
|
| 58 |
+
-16.5857 19.8097 39.0860 H 0 0 0 0 0
|
| 59 |
+
-6.4037 16.6919 36.8352 H 0 0 0 0 0
|
| 60 |
+
-6.5643 15.3855 38.0137 H 0 0 0 0 0
|
| 61 |
+
-7.5015 24.7724 37.0583 H 0 0 0 0 0
|
| 62 |
+
2 1 1 0 0 0
|
| 63 |
+
1 30 1 0 0 0
|
| 64 |
+
1 31 1 0 0 0
|
| 65 |
+
1 32 1 0 0 0
|
| 66 |
+
3 2 1 0 0 0
|
| 67 |
+
2 25 1 0 0 0
|
| 68 |
+
3 4 1 0 0 0
|
| 69 |
+
20 3 1 0 0 0
|
| 70 |
+
4 5 1 0 0 0
|
| 71 |
+
4 6 1 0 0 0
|
| 72 |
+
8 7 1 0 0 0
|
| 73 |
+
7 20 1 0 0 0
|
| 74 |
+
7 26 2 0 0 0
|
| 75 |
+
21 8 1 0 0 0
|
| 76 |
+
10 9 1 0 0 0
|
| 77 |
+
9 21 1 0 0 0
|
| 78 |
+
9 27 2 0 0 0
|
| 79 |
+
10 11 2 0 0 0
|
| 80 |
+
23 10 1 0 0 0
|
| 81 |
+
11 22 1 0 0 0
|
| 82 |
+
12 13 1 0 0 0
|
| 83 |
+
21 12 1 0 0 0
|
| 84 |
+
22 12 2 0 0 0
|
| 85 |
+
13 14 4 0 0 0
|
| 86 |
+
13 18 4 0 0 0
|
| 87 |
+
14 15 4 0 0 0
|
| 88 |
+
15 16 4 0 0 0
|
| 89 |
+
17 16 4 0 0 0
|
| 90 |
+
16 24 1 0 0 0
|
| 91 |
+
18 17 4 0 0 0
|
| 92 |
+
33 19 1 0 0 0
|
| 93 |
+
23 33 1 0 0 0
|
| 94 |
+
33 28 2 0 0 0
|
| 95 |
+
33 29 2 0 0 0
|
| 96 |
+
2 34 1 0 0 0
|
| 97 |
+
3 35 1 0 0 0
|
| 98 |
+
4 36 1 0 0 0
|
| 99 |
+
5 37 1 0 0 0
|
| 100 |
+
5 38 1 0 0 0
|
| 101 |
+
5 39 1 0 0 0
|
| 102 |
+
6 40 1 0 0 0
|
| 103 |
+
6 41 1 0 0 0
|
| 104 |
+
6 42 1 0 0 0
|
| 105 |
+
8 43 1 0 0 0
|
| 106 |
+
8 44 1 0 0 0
|
| 107 |
+
11 45 1 0 0 0
|
| 108 |
+
14 46 1 0 0 0
|
| 109 |
+
15 47 1 0 0 0
|
| 110 |
+
17 48 1 0 0 0
|
| 111 |
+
18 49 1 0 0 0
|
| 112 |
+
19 50 1 0 0 0
|
| 113 |
+
19 51 1 0 0 0
|
| 114 |
+
19 52 1 0 0 0
|
| 115 |
+
20 53 1 0 0 0
|
| 116 |
+
23 54 1 0 0 0
|
| 117 |
+
24 55 1 0 0 0
|
| 118 |
+
24 56 1 0 0 0
|
| 119 |
+
25 57 1 0 0 0
|
| 120 |
+
M END
|
| 121 |
+
$$$$
|
1eat/1eat_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1eat/1eat_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fch/1fch_ligand.mol2
ADDED
|
@@ -0,0 +1,202 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fch_ligand
|
| 7 |
+
93 93 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 53.8890 39.0440 5.1480 N.4 1 TYR 0.2392
|
| 14 |
+
2 CA 53.0610 40.1990 5.5840 C.3 1 TYR 0.0730
|
| 15 |
+
3 C 53.5030 40.7360 6.9370 C.2 1 TYR 0.2286
|
| 16 |
+
4 O 54.0100 39.9960 7.7830 O.2 1 TYR -0.3905
|
| 17 |
+
5 CB 51.5820 39.8070 5.6190 C.3 1 TYR 0.0365
|
| 18 |
+
6 CG 51.0430 39.4850 4.2450 C.ar 1 TYR -0.0460
|
| 19 |
+
7 CD1 51.2910 38.2450 3.6530 C.ar 1 TYR -0.0684
|
| 20 |
+
8 CD2 50.3510 40.4470 3.5010 C.ar 1 TYR -0.0684
|
| 21 |
+
9 CE1 50.8670 37.9710 2.3470 C.ar 1 TYR -0.0398
|
| 22 |
+
10 CE2 49.9210 40.1820 2.1930 C.ar 1 TYR -0.0398
|
| 23 |
+
11 CZ 50.1860 38.9430 1.6260 C.ar 1 TYR 0.0805
|
| 24 |
+
12 OH 49.7870 38.6710 0.3380 O.3 1 TYR -0.3376
|
| 25 |
+
13 N 53.3090 42.0340 7.1230 N.am 1 GLN -0.2607
|
| 26 |
+
14 CA 53.7090 42.7190 8.3450 C.3 1 GLN 0.1331
|
| 27 |
+
15 C 52.8440 42.3240 9.5340 C.2 1 GLN 0.2041
|
| 28 |
+
16 O 51.6470 42.1070 9.3940 O.2 1 GLN -0.3944
|
| 29 |
+
17 CB 53.6520 44.2410 8.1230 C.3 1 GLN 0.0045
|
| 30 |
+
18 CG 54.0520 45.0840 9.3420 C.3 1 GLN 0.0412
|
| 31 |
+
19 CD 54.0550 46.5850 9.0620 C.2 1 GLN 0.1737
|
| 32 |
+
20 OE1 53.0820 47.1360 8.5460 O.2 1 GLN -0.3973
|
| 33 |
+
21 NE2 55.1500 47.2520 9.4130 N.am 1 GLN -0.3009
|
| 34 |
+
22 N 53.4680 42.2220 10.7020 N.am 1 SER -0.2616
|
| 35 |
+
23 CA 52.7640 41.8680 11.9260 C.3 1 SER 0.1539
|
| 36 |
+
24 C 52.6210 43.1310 12.7660 C.2 1 SER 0.2062
|
| 37 |
+
25 O 53.3770 44.0920 12.5900 O.2 1 SER -0.3943
|
| 38 |
+
26 CB 53.5410 40.7980 12.6820 C.3 1 SER 0.0843
|
| 39 |
+
27 OG 53.7710 39.6840 11.8380 O.3 1 SER -0.3903
|
| 40 |
+
28 N 51.6590 43.1230 13.6810 N.am 1 LYS -0.2637
|
| 41 |
+
29 CA 51.3650 44.2910 14.5040 C.3 1 LYS 0.1309
|
| 42 |
+
30 C 52.0130 44.3830 15.8780 C.2 1 LYS 0.2033
|
| 43 |
+
31 O 51.7730 43.5440 16.7550 O.2 1 LYS -0.3944
|
| 44 |
+
32 CB 49.8520 44.4120 14.6910 C.3 1 LYS -0.0122
|
| 45 |
+
33 CG 49.0430 44.2670 13.4200 C.3 1 LYS -0.0440
|
| 46 |
+
34 CD 49.3350 45.3910 12.4460 C.3 1 LYS -0.0124
|
| 47 |
+
35 CE 48.3960 45.3180 11.2450 C.3 1 LYS -0.0354
|
| 48 |
+
36 NZ 48.7330 46.3510 10.2270 N.4 1 LYS 0.2185
|
| 49 |
+
37 N 52.8100 45.4290 16.0620 N.am 1 LEU -0.2695
|
| 50 |
+
38 CA 53.4580 45.6890 17.3360 C.3 1 LEU 0.0946
|
| 51 |
+
39 C 52.3600 46.0380 18.3290 C.2 1 LEU 0.0601
|
| 52 |
+
40 O 52.5670 45.8330 19.5370 O.co2 1 LEU -0.5666
|
| 53 |
+
41 CB 54.4220 46.8660 17.2150 C.3 1 LEU -0.0156
|
| 54 |
+
42 CG 55.6840 46.6200 16.3930 C.3 1 LEU -0.0431
|
| 55 |
+
43 CD1 56.3840 47.9450 16.1500 C.3 1 LEU -0.0625
|
| 56 |
+
44 CD2 56.5960 45.6310 17.1300 C.3 1 LEU -0.0625
|
| 57 |
+
45 OXT 51.3030 46.5310 17.8840 O.co2 1 LEU -0.5666
|
| 58 |
+
46 H1 53.5655 38.7185 4.2505 H 1 TYR 0.2017
|
| 59 |
+
47 H2 53.8103 38.3001 5.8236 H 1 TYR 0.2017
|
| 60 |
+
48 H3 54.8527 39.3302 5.0742 H 1 TYR 0.2017
|
| 61 |
+
49 H4 53.1859 41.0035 4.8443 H 1 TYR 0.1120
|
| 62 |
+
50 H5 51.0039 40.6433 6.0389 H 1 TYR 0.0486
|
| 63 |
+
51 H6 51.4655 38.9217 6.2613 H 1 TYR 0.0486
|
| 64 |
+
52 H7 51.8200 37.4826 4.2132 H 1 TYR 0.0530
|
| 65 |
+
53 H8 50.1436 41.4145 3.9438 H 1 TYR 0.0530
|
| 66 |
+
54 H9 51.0695 37.0042 1.9006 H 1 TYR 0.0525
|
| 67 |
+
55 H10 49.3863 40.9381 1.6295 H 1 TYR 0.0525
|
| 68 |
+
56 H11 49.3375 39.4277 -0.0195 H 1 TYR 0.2458
|
| 69 |
+
57 H12 52.8711 42.5635 6.3964 H 1 GLN 0.1885
|
| 70 |
+
58 H13 54.7479 42.4374 8.5718 H 1 GLN 0.0801
|
| 71 |
+
59 H14 52.6217 44.5081 7.8453 H 1 GLN 0.0337
|
| 72 |
+
60 H15 54.3317 44.4920 7.2953 H 1 GLN 0.0337
|
| 73 |
+
61 H16 55.0628 44.7854 9.6569 H 1 GLN 0.0504
|
| 74 |
+
62 H17 53.3398 44.8818 10.1555 H 1 GLN 0.0504
|
| 75 |
+
63 H18 55.2078 48.2375 9.2535 H 1 GLN 0.1814
|
| 76 |
+
64 H19 55.9159 46.7683 9.8366 H 1 GLN 0.1814
|
| 77 |
+
65 H20 54.4523 42.3938 10.7418 H 1 SER 0.1884
|
| 78 |
+
66 H21 51.7656 41.4783 11.6782 H 1 SER 0.0823
|
| 79 |
+
67 H22 52.9607 40.4772 13.5597 H 1 SER 0.0606
|
| 80 |
+
68 H23 54.5056 41.2116 13.0113 H 1 SER 0.0606
|
| 81 |
+
69 H24 54.2729 39.9605 11.0803 H 1 SER 0.2097
|
| 82 |
+
70 H25 51.1195 42.2909 13.8099 H 1 LYS 0.1883
|
| 83 |
+
71 H26 51.7139 45.1647 13.9341 H 1 LYS 0.0800
|
| 84 |
+
72 H27 49.6382 45.4012 15.1219 H 1 LYS 0.0312
|
| 85 |
+
73 H28 49.5300 43.6288 15.3930 H 1 LYS 0.0312
|
| 86 |
+
74 H29 47.9727 44.2824 13.6735 H 1 LYS 0.0269
|
| 87 |
+
75 H30 49.2933 43.3074 12.9442 H 1 LYS 0.0269
|
| 88 |
+
76 H31 50.3749 45.3065 12.0975 H 1 LYS 0.0317
|
| 89 |
+
77 H32 49.1962 46.3560 12.9553 H 1 LYS 0.0317
|
| 90 |
+
78 H33 47.3632 45.4777 11.5882 H 1 LYS 0.0813
|
| 91 |
+
79 H34 48.4799 44.3222 10.7854 H 1 LYS 0.0813
|
| 92 |
+
80 H35 48.0964 46.2763 9.4490 H 1 LYS 0.1994
|
| 93 |
+
81 H36 49.6770 46.2086 9.9035 H 1 LYS 0.1994
|
| 94 |
+
82 H37 48.6537 47.2674 10.6392 H 1 LYS 0.1994
|
| 95 |
+
83 H38 52.9691 46.0571 15.3003 H 1 LEU 0.1875
|
| 96 |
+
84 H39 54.0059 44.7957 17.6704 H 1 LEU 0.0726
|
| 97 |
+
85 H40 54.7332 47.1511 18.2308 H 1 LEU 0.0308
|
| 98 |
+
86 H41 53.8763 47.7007 16.7508 H 1 LEU 0.0308
|
| 99 |
+
87 H42 55.4033 46.1844 15.4227 H 1 LEU 0.0297
|
| 100 |
+
88 H43 57.2952 47.7751 15.5576 H 1 LEU 0.0232
|
| 101 |
+
89 H44 56.6534 48.3998 17.1147 H 1 LEU 0.0232
|
| 102 |
+
90 H45 55.7108 48.6202 15.6015 H 1 LEU 0.0232
|
| 103 |
+
91 H46 56.0581 44.6847 17.2888 H 1 LEU 0.0232
|
| 104 |
+
92 H47 56.8869 46.0551 18.1024 H 1 LEU 0.0232
|
| 105 |
+
93 H48 57.4969 45.4439 16.5273 H 1 LEU 0.0232
|
| 106 |
+
@<TRIPOS>BOND
|
| 107 |
+
1 3 2 1
|
| 108 |
+
2 2 5 1
|
| 109 |
+
3 2 1 1
|
| 110 |
+
4 5 6 1
|
| 111 |
+
5 6 8 ar
|
| 112 |
+
6 6 7 ar
|
| 113 |
+
7 7 9 ar
|
| 114 |
+
8 9 11 ar
|
| 115 |
+
9 11 12 1
|
| 116 |
+
10 10 11 ar
|
| 117 |
+
11 8 10 ar
|
| 118 |
+
12 3 4 2
|
| 119 |
+
13 15 14 1
|
| 120 |
+
14 14 17 1
|
| 121 |
+
15 14 13 1
|
| 122 |
+
16 17 18 1
|
| 123 |
+
17 18 19 1
|
| 124 |
+
18 19 20 2
|
| 125 |
+
19 19 21 am
|
| 126 |
+
20 15 16 2
|
| 127 |
+
21 24 23 1
|
| 128 |
+
22 23 26 1
|
| 129 |
+
23 23 22 1
|
| 130 |
+
24 26 27 1
|
| 131 |
+
25 24 25 2
|
| 132 |
+
26 30 29 1
|
| 133 |
+
27 29 32 1
|
| 134 |
+
28 29 28 1
|
| 135 |
+
29 32 33 1
|
| 136 |
+
30 33 34 1
|
| 137 |
+
31 34 35 1
|
| 138 |
+
32 35 36 1
|
| 139 |
+
33 30 31 2
|
| 140 |
+
34 38 39 1
|
| 141 |
+
35 38 41 1
|
| 142 |
+
36 37 38 1
|
| 143 |
+
37 41 42 1
|
| 144 |
+
38 42 44 1
|
| 145 |
+
39 42 43 1
|
| 146 |
+
40 39 45 ar
|
| 147 |
+
41 39 40 ar
|
| 148 |
+
42 13 3 am
|
| 149 |
+
43 22 15 am
|
| 150 |
+
44 28 24 am
|
| 151 |
+
45 30 37 am
|
| 152 |
+
46 1 46 1
|
| 153 |
+
47 1 47 1
|
| 154 |
+
48 1 48 1
|
| 155 |
+
49 2 49 1
|
| 156 |
+
50 5 50 1
|
| 157 |
+
51 5 51 1
|
| 158 |
+
52 7 52 1
|
| 159 |
+
53 8 53 1
|
| 160 |
+
54 9 54 1
|
| 161 |
+
55 10 55 1
|
| 162 |
+
56 12 56 1
|
| 163 |
+
57 13 57 1
|
| 164 |
+
58 14 58 1
|
| 165 |
+
59 17 59 1
|
| 166 |
+
60 17 60 1
|
| 167 |
+
61 18 61 1
|
| 168 |
+
62 18 62 1
|
| 169 |
+
63 21 63 1
|
| 170 |
+
64 21 64 1
|
| 171 |
+
65 22 65 1
|
| 172 |
+
66 23 66 1
|
| 173 |
+
67 26 67 1
|
| 174 |
+
68 26 68 1
|
| 175 |
+
69 27 69 1
|
| 176 |
+
70 28 70 1
|
| 177 |
+
71 29 71 1
|
| 178 |
+
72 32 72 1
|
| 179 |
+
73 32 73 1
|
| 180 |
+
74 33 74 1
|
| 181 |
+
75 33 75 1
|
| 182 |
+
76 34 76 1
|
| 183 |
+
77 34 77 1
|
| 184 |
+
78 35 78 1
|
| 185 |
+
79 35 79 1
|
| 186 |
+
80 36 80 1
|
| 187 |
+
81 36 81 1
|
| 188 |
+
82 36 82 1
|
| 189 |
+
83 37 83 1
|
| 190 |
+
84 38 84 1
|
| 191 |
+
85 41 85 1
|
| 192 |
+
86 41 86 1
|
| 193 |
+
87 42 87 1
|
| 194 |
+
88 43 88 1
|
| 195 |
+
89 43 89 1
|
| 196 |
+
90 43 90 1
|
| 197 |
+
91 44 91 1
|
| 198 |
+
92 44 92 1
|
| 199 |
+
93 44 93 1
|
| 200 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 201 |
+
1 TYR 1
|
| 202 |
+
|
1fch/1fch_ligand.sdf
ADDED
|
@@ -0,0 +1,194 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fch_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
94 94 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
53.8890 39.0440 5.1480 N 0 3 0 0 0
|
| 6 |
+
53.0610 40.1990 5.5840 C 0 0 0 0 0
|
| 7 |
+
53.5030 40.7360 6.9370 C 0 0 0 0 0
|
| 8 |
+
54.0100 39.9960 7.7830 O 0 0 0 0 0
|
| 9 |
+
51.5820 39.8070 5.6190 C 0 0 0 0 0
|
| 10 |
+
51.0430 39.4850 4.2450 C 0 0 0 0 0
|
| 11 |
+
51.2910 38.2450 3.6530 C 0 0 0 0 0
|
| 12 |
+
50.3510 40.4470 3.5010 C 0 0 0 0 0
|
| 13 |
+
50.8670 37.9710 2.3470 C 0 0 0 0 0
|
| 14 |
+
49.9210 40.1820 2.1930 C 0 0 0 0 0
|
| 15 |
+
50.1860 38.9430 1.6260 C 0 0 0 0 0
|
| 16 |
+
49.7870 38.6710 0.3380 O 0 0 0 0 0
|
| 17 |
+
53.3090 42.0340 7.1230 N 0 0 0 0 0
|
| 18 |
+
53.7090 42.7190 8.3450 C 0 0 0 0 0
|
| 19 |
+
52.8440 42.3240 9.5340 C 0 0 0 0 0
|
| 20 |
+
51.6470 42.1070 9.3940 O 0 0 0 0 0
|
| 21 |
+
53.6520 44.2410 8.1230 C 0 0 0 0 0
|
| 22 |
+
54.0520 45.0840 9.3420 C 0 0 0 0 0
|
| 23 |
+
54.0550 46.5850 9.0620 C 0 0 0 0 0
|
| 24 |
+
53.0820 47.1360 8.5460 O 0 0 0 0 0
|
| 25 |
+
55.1500 47.2520 9.4130 N 0 0 0 0 0
|
| 26 |
+
53.4680 42.2220 10.7020 N 0 0 0 0 0
|
| 27 |
+
52.7640 41.8680 11.9260 C 0 0 0 0 0
|
| 28 |
+
52.6210 43.1310 12.7660 C 0 0 0 0 0
|
| 29 |
+
53.3770 44.0920 12.5900 O 0 0 0 0 0
|
| 30 |
+
53.5410 40.7980 12.6820 C 0 0 0 0 0
|
| 31 |
+
53.7710 39.6840 11.8380 O 0 0 0 0 0
|
| 32 |
+
51.6590 43.1230 13.6810 N 0 0 0 0 0
|
| 33 |
+
51.3650 44.2910 14.5040 C 0 0 0 0 0
|
| 34 |
+
52.0130 44.3830 15.8780 C 0 0 0 0 0
|
| 35 |
+
51.7730 43.5440 16.7550 O 0 0 0 0 0
|
| 36 |
+
49.8520 44.4120 14.6910 C 0 0 0 0 0
|
| 37 |
+
49.0430 44.2670 13.4200 C 0 0 0 0 0
|
| 38 |
+
49.3350 45.3910 12.4460 C 0 0 0 0 0
|
| 39 |
+
48.3960 45.3180 11.2450 C 0 0 0 0 0
|
| 40 |
+
48.7330 46.3510 10.2270 N 0 3 0 0 0
|
| 41 |
+
52.8100 45.4290 16.0620 N 0 0 0 0 0
|
| 42 |
+
53.4580 45.6890 17.3360 C 0 0 0 0 0
|
| 43 |
+
52.3600 46.0380 18.3290 C 0 0 0 0 0
|
| 44 |
+
52.5670 45.8330 19.5370 O 0 0 0 0 0
|
| 45 |
+
54.4220 46.8660 17.2150 C 0 0 0 0 0
|
| 46 |
+
55.6840 46.6200 16.3930 C 0 0 0 0 0
|
| 47 |
+
56.3840 47.9450 16.1500 C 0 0 0 0 0
|
| 48 |
+
56.5960 45.6310 17.1300 C 0 0 0 0 0
|
| 49 |
+
51.3030 46.5310 17.8840 O 0 0 0 0 0
|
| 50 |
+
54.8710 39.3190 5.1292 H 0 0 0 0 0
|
| 51 |
+
53.7635 38.2712 5.8018 H 0 0 0 0 0
|
| 52 |
+
53.5986 38.7520 4.2148 H 0 0 0 0 0
|
| 53 |
+
53.2007 40.9985 4.8564 H 0 0 0 0 0
|
| 54 |
+
51.0172 40.6509 6.0151 H 0 0 0 0 0
|
| 55 |
+
51.4823 38.9162 6.2392 H 0 0 0 0 0
|
| 56 |
+
51.8230 37.4783 4.2163 H 0 0 0 0 0
|
| 57 |
+
50.1425 41.4198 3.9462 H 0 0 0 0 0
|
| 58 |
+
51.0706 36.9988 1.8981 H 0 0 0 0 0
|
| 59 |
+
49.3833 40.9422 1.6264 H 0 0 0 0 0
|
| 60 |
+
49.3327 39.4357 -0.0233 H 0 0 0 0 0
|
| 61 |
+
52.8624 42.5741 6.3819 H 0 0 0 0 0
|
| 62 |
+
54.7301 42.4181 8.5795 H 0 0 0 0 0
|
| 63 |
+
52.6159 44.4889 7.8927 H 0 0 0 0 0
|
| 64 |
+
54.3638 44.4724 7.3306 H 0 0 0 0 0
|
| 65 |
+
55.0660 44.7986 9.6220 H 0 0 0 0 0
|
| 66 |
+
53.3198 44.8964 10.1274 H 0 0 0 0 0
|
| 67 |
+
55.2059 48.2585 9.2574 H 0 0 0 0 0
|
| 68 |
+
55.9343 46.7573 9.8379 H 0 0 0 0 0
|
| 69 |
+
54.4720 42.3972 10.7426 H 0 0 0 0 0
|
| 70 |
+
51.7778 41.4628 11.6993 H 0 0 0 0 0
|
| 71 |
+
52.9633 40.4791 13.5496 H 0 0 0 0 0
|
| 72 |
+
54.4977 41.2085 13.0049 H 0 0 0 0 0
|
| 73 |
+
54.2608 39.0141 12.3206 H 0 0 0 0 0
|
| 74 |
+
51.1087 42.2743 13.8125 H 0 0 0 0 0
|
| 75 |
+
51.8116 45.1066 13.9354 H 0 0 0 0 0
|
| 76 |
+
49.6594 45.4131 15.0768 H 0 0 0 0 0
|
| 77 |
+
49.5488 43.6016 15.3538 H 0 0 0 0 0
|
| 78 |
+
47.9845 44.2995 13.6783 H 0 0 0 0 0
|
| 79 |
+
49.3089 43.3217 12.9469 H 0 0 0 0 0
|
| 80 |
+
50.3633 45.2977 12.0967 H 0 0 0 0 0
|
| 81 |
+
49.1873 46.3448 12.9525 H 0 0 0 0 0
|
| 82 |
+
47.3774 45.4932 11.5913 H 0 0 0 0 0
|
| 83 |
+
48.4973 44.3345 10.7862 H 0 0 0 0 0
|
| 84 |
+
48.0882 46.2745 9.4403 H 0 0 0 0 0
|
| 85 |
+
48.6524 47.2778 10.6453 H 0 0 0 0 0
|
| 86 |
+
49.6884 46.2059 9.9005 H 0 0 0 0 0
|
| 87 |
+
52.9722 46.0696 15.2850 H 0 0 0 0 0
|
| 88 |
+
54.0272 44.8169 17.6580 H 0 0 0 0 0
|
| 89 |
+
54.7568 47.0911 18.2276 H 0 0 0 0 0
|
| 90 |
+
53.8742 47.6572 16.7031 H 0 0 0 0 0
|
| 91 |
+
55.4272 46.1828 15.4281 H 0 0 0 0 0
|
| 92 |
+
55.7159 48.6131 15.6066 H 0 0 0 0 0
|
| 93 |
+
56.6503 48.3946 17.1066 H 0 0 0 0 0
|
| 94 |
+
57.2866 47.7753 15.5630 H 0 0 0 0 0
|
| 95 |
+
56.8707 46.0456 18.0999 H 0 0 0 0 0
|
| 96 |
+
56.0675 44.6885 17.2728 H 0 0 0 0 0
|
| 97 |
+
57.4956 45.4587 16.5391 H 0 0 0 0 0
|
| 98 |
+
51.3605 46.5990 16.9281 H 0 0 0 0 0
|
| 99 |
+
3 2 1 0 0 0
|
| 100 |
+
2 5 1 0 0 0
|
| 101 |
+
2 1 1 0 0 0
|
| 102 |
+
5 6 1 0 0 0
|
| 103 |
+
6 8 4 0 0 0
|
| 104 |
+
6 7 4 0 0 0
|
| 105 |
+
7 9 4 0 0 0
|
| 106 |
+
9 11 4 0 0 0
|
| 107 |
+
11 12 1 0 0 0
|
| 108 |
+
10 11 4 0 0 0
|
| 109 |
+
8 10 4 0 0 0
|
| 110 |
+
3 4 2 0 0 0
|
| 111 |
+
15 14 1 0 0 0
|
| 112 |
+
14 17 1 0 0 0
|
| 113 |
+
14 13 1 0 0 0
|
| 114 |
+
17 18 1 0 0 0
|
| 115 |
+
18 19 1 0 0 0
|
| 116 |
+
19 20 2 0 0 0
|
| 117 |
+
19 21 1 0 0 0
|
| 118 |
+
15 16 2 0 0 0
|
| 119 |
+
24 23 1 0 0 0
|
| 120 |
+
23 26 1 0 0 0
|
| 121 |
+
23 22 1 0 0 0
|
| 122 |
+
26 27 1 0 0 0
|
| 123 |
+
24 25 2 0 0 0
|
| 124 |
+
30 29 1 0 0 0
|
| 125 |
+
29 32 1 0 0 0
|
| 126 |
+
29 28 1 0 0 0
|
| 127 |
+
32 33 1 0 0 0
|
| 128 |
+
33 34 1 0 0 0
|
| 129 |
+
34 35 1 0 0 0
|
| 130 |
+
35 36 1 0 0 0
|
| 131 |
+
30 31 2 0 0 0
|
| 132 |
+
38 39 1 0 0 0
|
| 133 |
+
38 41 1 0 0 0
|
| 134 |
+
37 38 1 0 0 0
|
| 135 |
+
41 42 1 0 0 0
|
| 136 |
+
42 44 1 0 0 0
|
| 137 |
+
42 43 1 0 0 0
|
| 138 |
+
39 45 1 0 0 0
|
| 139 |
+
39 40 2 0 0 0
|
| 140 |
+
13 3 1 0 0 0
|
| 141 |
+
22 15 1 0 0 0
|
| 142 |
+
28 24 1 0 0 0
|
| 143 |
+
30 37 1 0 0 0
|
| 144 |
+
1 46 1 0 0 0
|
| 145 |
+
1 47 1 0 0 0
|
| 146 |
+
1 48 1 0 0 0
|
| 147 |
+
2 49 1 0 0 0
|
| 148 |
+
5 50 1 0 0 0
|
| 149 |
+
5 51 1 0 0 0
|
| 150 |
+
7 52 1 0 0 0
|
| 151 |
+
8 53 1 0 0 0
|
| 152 |
+
9 54 1 0 0 0
|
| 153 |
+
10 55 1 0 0 0
|
| 154 |
+
12 56 1 0 0 0
|
| 155 |
+
13 57 1 0 0 0
|
| 156 |
+
14 58 1 0 0 0
|
| 157 |
+
17 59 1 0 0 0
|
| 158 |
+
17 60 1 0 0 0
|
| 159 |
+
18 61 1 0 0 0
|
| 160 |
+
18 62 1 0 0 0
|
| 161 |
+
21 63 1 0 0 0
|
| 162 |
+
21 64 1 0 0 0
|
| 163 |
+
22 65 1 0 0 0
|
| 164 |
+
23 66 1 0 0 0
|
| 165 |
+
26 67 1 0 0 0
|
| 166 |
+
26 68 1 0 0 0
|
| 167 |
+
27 69 1 0 0 0
|
| 168 |
+
28 70 1 0 0 0
|
| 169 |
+
29 71 1 0 0 0
|
| 170 |
+
32 72 1 0 0 0
|
| 171 |
+
32 73 1 0 0 0
|
| 172 |
+
33 74 1 0 0 0
|
| 173 |
+
33 75 1 0 0 0
|
| 174 |
+
34 76 1 0 0 0
|
| 175 |
+
34 77 1 0 0 0
|
| 176 |
+
35 78 1 0 0 0
|
| 177 |
+
35 79 1 0 0 0
|
| 178 |
+
36 80 1 0 0 0
|
| 179 |
+
36 81 1 0 0 0
|
| 180 |
+
36 82 1 0 0 0
|
| 181 |
+
37 83 1 0 0 0
|
| 182 |
+
38 84 1 0 0 0
|
| 183 |
+
41 85 1 0 0 0
|
| 184 |
+
41 86 1 0 0 0
|
| 185 |
+
42 87 1 0 0 0
|
| 186 |
+
43 88 1 0 0 0
|
| 187 |
+
43 89 1 0 0 0
|
| 188 |
+
43 90 1 0 0 0
|
| 189 |
+
44 91 1 0 0 0
|
| 190 |
+
44 92 1 0 0 0
|
| 191 |
+
44 93 1 0 0 0
|
| 192 |
+
45 94 1 0 0 0
|
| 193 |
+
M END
|
| 194 |
+
$$$$
|
1fch/1fch_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
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|
1fch/1fch_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fpp/1fpp_ligand.mol2
ADDED
|
@@ -0,0 +1,113 @@
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|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1fpp_ligand
|
| 7 |
+
49 48 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 -32.5640 98.1220 23.1650 C.3 1 FPP 0.0917
|
| 14 |
+
2 O1 -33.3690 97.4570 24.1550 O.3 1 FPP -0.2411
|
| 15 |
+
3 C2 -32.9460 99.5490 22.8280 C.2 1 FPP -0.0782
|
| 16 |
+
4 C3 -32.0630 100.5720 22.7390 C.2 1 FPP -0.0804
|
| 17 |
+
5 C4 -32.5030 102.0030 22.3830 C.3 1 FPP -0.0402
|
| 18 |
+
6 C5 -30.6130 100.2660 22.9990 C.3 1 FPP -0.0253
|
| 19 |
+
7 C6 -29.7910 101.5270 23.3600 C.3 1 FPP -0.0388
|
| 20 |
+
8 C7 -28.2570 101.3710 23.2860 C.2 1 FPP -0.1070
|
| 21 |
+
9 C8 -27.4210 101.5050 22.2130 C.2 1 FPP -0.0827
|
| 22 |
+
10 C10 -27.9560 101.8670 20.8040 C.3 1 FPP -0.0402
|
| 23 |
+
11 C9 -25.9140 101.2860 22.4210 C.3 1 FPP -0.0254
|
| 24 |
+
12 C11 -25.4860 99.8310 22.7340 C.3 1 FPP -0.0388
|
| 25 |
+
13 C12 -25.4440 98.8730 21.5410 C.2 1 FPP -0.1074
|
| 26 |
+
14 C13 -24.6830 97.7450 21.3570 C.2 1 FPP -0.0870
|
| 27 |
+
15 C14 -24.7200 96.8610 20.1280 C.3 1 FPP -0.0406
|
| 28 |
+
16 C15 -23.6910 97.2170 22.3710 C.3 1 FPP -0.0406
|
| 29 |
+
17 PA -34.1510 96.0610 23.8010 P.3 1 FPP 0.3288
|
| 30 |
+
18 O1A -33.0910 94.8960 23.8410 O.co2 1 FPP -0.5555
|
| 31 |
+
19 O2A -35.2970 96.1520 24.8150 O.co2 1 FPP -0.5555
|
| 32 |
+
20 O3A -34.7800 95.7330 22.4430 O.3 1 FPP -0.1547
|
| 33 |
+
21 PB -35.1320 96.8830 21.4830 P.3 1 FPP 0.2070
|
| 34 |
+
22 O1B -35.8160 98.1230 22.0000 O.co2 1 FPP -0.5891
|
| 35 |
+
23 O2B -35.9110 96.2950 20.3450 O.co2 1 FPP -0.5891
|
| 36 |
+
24 O3B -33.8900 97.5800 20.8440 O.co2 1 FPP -0.5891
|
| 37 |
+
25 H1 -32.6213 97.5332 22.2376 H 1 FPP 0.0696
|
| 38 |
+
26 H2 -31.5263 98.1315 23.5298 H 1 FPP 0.0696
|
| 39 |
+
27 H3 -33.9975 99.7658 22.6458 H 1 FPP 0.0268
|
| 40 |
+
28 H4 -31.6238 102.6639 22.3682 H 1 FPP 0.0375
|
| 41 |
+
29 H5 -33.2203 102.3638 23.1349 H 1 FPP 0.0375
|
| 42 |
+
30 H6 -32.9793 102.0042 21.3915 H 1 FPP 0.0375
|
| 43 |
+
31 H7 -30.1816 99.8119 22.0947 H 1 FPP 0.0425
|
| 44 |
+
32 H8 -30.5482 99.5529 23.8340 H 1 FPP 0.0425
|
| 45 |
+
33 H9 -30.0517 101.8172 24.3885 H 1 FPP 0.0361
|
| 46 |
+
34 H10 -30.0826 102.3301 22.6672 H 1 FPP 0.0361
|
| 47 |
+
35 H11 -27.7696 101.1171 24.2262 H 1 FPP 0.0244
|
| 48 |
+
36 H12 -27.1160 101.9226 20.0960 H 1 FPP 0.0375
|
| 49 |
+
37 H13 -28.4663 102.8406 20.8445 H 1 FPP 0.0375
|
| 50 |
+
38 H14 -28.6653 101.0947 20.4715 H 1 FPP 0.0375
|
| 51 |
+
39 H15 -25.5923 101.9211 23.2595 H 1 FPP 0.0425
|
| 52 |
+
40 H16 -25.3964 101.6009 21.5029 H 1 FPP 0.0425
|
| 53 |
+
41 H17 -26.1949 99.4223 23.4691 H 1 FPP 0.0361
|
| 54 |
+
42 H18 -24.4788 99.8638 23.1749 H 1 FPP 0.0361
|
| 55 |
+
43 H19 -26.1144 99.1219 20.7197 H 1 FPP 0.0244
|
| 56 |
+
44 H20 -24.0088 96.0311 20.2518 H 1 FPP 0.0375
|
| 57 |
+
45 H21 -24.4431 97.4521 19.2426 H 1 FPP 0.0375
|
| 58 |
+
46 H22 -25.7349 96.4576 19.9969 H 1 FPP 0.0375
|
| 59 |
+
47 H23 -23.6826 97.8748 23.2526 H 1 FPP 0.0375
|
| 60 |
+
48 H24 -22.6868 97.1918 21.9228 H 1 FPP 0.0375
|
| 61 |
+
49 H25 -23.9827 96.2008 22.6746 H 1 FPP 0.0375
|
| 62 |
+
@<TRIPOS>BOND
|
| 63 |
+
1 1 2 1
|
| 64 |
+
2 1 3 1
|
| 65 |
+
3 2 17 1
|
| 66 |
+
4 3 4 2
|
| 67 |
+
5 4 5 1
|
| 68 |
+
6 4 6 1
|
| 69 |
+
7 6 7 1
|
| 70 |
+
8 7 8 1
|
| 71 |
+
9 8 9 2
|
| 72 |
+
10 9 10 1
|
| 73 |
+
11 9 11 1
|
| 74 |
+
12 11 12 1
|
| 75 |
+
13 12 13 1
|
| 76 |
+
14 13 14 2
|
| 77 |
+
15 14 15 1
|
| 78 |
+
16 14 16 1
|
| 79 |
+
17 17 18 ar
|
| 80 |
+
18 17 19 ar
|
| 81 |
+
19 17 20 1
|
| 82 |
+
20 20 21 1
|
| 83 |
+
21 21 22 ar
|
| 84 |
+
22 21 23 ar
|
| 85 |
+
23 21 24 ar
|
| 86 |
+
24 1 25 1
|
| 87 |
+
25 1 26 1
|
| 88 |
+
26 3 27 1
|
| 89 |
+
27 5 28 1
|
| 90 |
+
28 5 29 1
|
| 91 |
+
29 5 30 1
|
| 92 |
+
30 6 31 1
|
| 93 |
+
31 6 32 1
|
| 94 |
+
32 7 33 1
|
| 95 |
+
33 7 34 1
|
| 96 |
+
34 8 35 1
|
| 97 |
+
35 10 36 1
|
| 98 |
+
36 10 37 1
|
| 99 |
+
37 10 38 1
|
| 100 |
+
38 11 39 1
|
| 101 |
+
39 11 40 1
|
| 102 |
+
40 12 41 1
|
| 103 |
+
41 12 42 1
|
| 104 |
+
42 13 43 1
|
| 105 |
+
43 15 44 1
|
| 106 |
+
44 15 45 1
|
| 107 |
+
45 15 46 1
|
| 108 |
+
46 16 47 1
|
| 109 |
+
47 16 48 1
|
| 110 |
+
48 16 49 1
|
| 111 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 112 |
+
1 FPP 1
|
| 113 |
+
|
1fpp/1fpp_ligand.sdf
ADDED
|
@@ -0,0 +1,109 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1fpp_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
52 51 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
-32.5640 98.1220 23.1650 C 0 0 0 0 0
|
| 6 |
+
-33.3690 97.4570 24.1550 O 0 0 0 0 0
|
| 7 |
+
-32.9460 99.5490 22.8280 C 0 0 0 0 0
|
| 8 |
+
-32.0630 100.5720 22.7390 C 0 0 0 0 0
|
| 9 |
+
-32.5030 102.0030 22.3830 C 0 0 0 0 0
|
| 10 |
+
-30.6130 100.2660 22.9990 C 0 0 0 0 0
|
| 11 |
+
-29.7910 101.5270 23.3600 C 0 0 0 0 0
|
| 12 |
+
-28.2570 101.3710 23.2860 C 0 0 0 0 0
|
| 13 |
+
-27.4210 101.5050 22.2130 C 0 0 0 0 0
|
| 14 |
+
-27.9560 101.8670 20.8040 C 0 0 0 0 0
|
| 15 |
+
-25.9140 101.2860 22.4210 C 0 0 0 0 0
|
| 16 |
+
-25.4860 99.8310 22.7340 C 0 0 0 0 0
|
| 17 |
+
-25.4440 98.8730 21.5410 C 0 0 0 0 0
|
| 18 |
+
-24.6830 97.7450 21.3570 C 0 0 0 0 0
|
| 19 |
+
-24.7200 96.8610 20.1280 C 0 0 0 0 0
|
| 20 |
+
-23.6910 97.2170 22.3710 C 0 0 0 0 0
|
| 21 |
+
-34.1510 96.0610 23.8010 P 0 0 0 0 0
|
| 22 |
+
-33.0910 94.8960 23.8410 O 0 0 0 0 0
|
| 23 |
+
-35.2970 96.1520 24.8150 O 0 0 0 0 0
|
| 24 |
+
-34.7800 95.7330 22.4430 O 0 0 0 0 0
|
| 25 |
+
-35.1320 96.8830 21.4830 P 0 0 0 0 0
|
| 26 |
+
-35.8160 98.1230 22.0000 O 0 0 0 0 0
|
| 27 |
+
-35.9110 96.2950 20.3450 O 0 0 0 0 0
|
| 28 |
+
-33.8900 97.5800 20.8440 O 0 0 0 0 0
|
| 29 |
+
-32.6869 97.5518 22.2442 H 0 0 0 0 0
|
| 30 |
+
-31.5565 98.1694 23.5783 H 0 0 0 0 0
|
| 31 |
+
-33.9985 99.7660 22.6456 H 0 0 0 0 0
|
| 32 |
+
-32.9748 102.0028 21.4004 H 0 0 0 0 0
|
| 33 |
+
-33.2137 102.3593 23.1287 H 0 0 0 0 0
|
| 34 |
+
-31.6310 102.6569 22.3686 H 0 0 0 0 0
|
| 35 |
+
-30.1920 99.8420 22.0873 H 0 0 0 0 0
|
| 36 |
+
-30.5624 99.5803 23.8448 H 0 0 0 0 0
|
| 37 |
+
-30.0273 101.7625 24.3977 H 0 0 0 0 0
|
| 38 |
+
-30.0590 102.2896 22.6288 H 0 0 0 0 0
|
| 39 |
+
-27.7692 101.1168 24.2270 H 0 0 0 0 0
|
| 40 |
+
-28.6587 101.1011 20.4757 H 0 0 0 0 0
|
| 41 |
+
-28.4615 102.8318 20.8455 H 0 0 0 0 0
|
| 42 |
+
-27.1228 101.9218 20.1034 H 0 0 0 0 0
|
| 43 |
+
-25.6309 101.8849 23.2866 H 0 0 0 0 0
|
| 44 |
+
-25.4297 101.5560 21.4826 H 0 0 0 0 0
|
| 45 |
+
-26.2334 99.4329 23.4203 H 0 0 0 0 0
|
| 46 |
+
-24.4673 99.8873 23.1176 H 0 0 0 0 0
|
| 47 |
+
-26.1150 99.1222 20.7189 H 0 0 0 0 0
|
| 48 |
+
-25.7261 96.4620 19.9992 H 0 0 0 0 0
|
| 49 |
+
-24.4455 97.4479 19.2515 H 0 0 0 0 0
|
| 50 |
+
-24.0149 96.0391 20.2519 H 0 0 0 0 0
|
| 51 |
+
-22.9282 97.9726 22.5586 H 0 0 0 0 0
|
| 52 |
+
-24.2116 96.9858 23.3003 H 0 0 0 0 0
|
| 53 |
+
-23.2214 96.3137 21.9817 H 0 0 0 0 0
|
| 54 |
+
-32.4590 95.0154 23.1284 H 0 0 0 0 0
|
| 55 |
+
-35.3069 98.4883 22.7273 H 0 0 0 0 0
|
| 56 |
+
-33.3549 97.9751 21.5362 H 0 0 0 0 0
|
| 57 |
+
1 2 1 0 0 0
|
| 58 |
+
1 3 1 0 0 0
|
| 59 |
+
2 17 1 0 0 0
|
| 60 |
+
3 4 2 0 0 0
|
| 61 |
+
4 5 1 0 0 0
|
| 62 |
+
4 6 1 0 0 0
|
| 63 |
+
6 7 1 0 0 0
|
| 64 |
+
7 8 1 0 0 0
|
| 65 |
+
8 9 2 0 0 0
|
| 66 |
+
9 10 1 0 0 0
|
| 67 |
+
9 11 1 0 0 0
|
| 68 |
+
11 12 1 0 0 0
|
| 69 |
+
12 13 1 0 0 0
|
| 70 |
+
13 14 2 0 0 0
|
| 71 |
+
14 15 1 0 0 0
|
| 72 |
+
14 16 1 0 0 0
|
| 73 |
+
17 18 1 0 0 0
|
| 74 |
+
17 19 2 0 0 0
|
| 75 |
+
17 20 1 0 0 0
|
| 76 |
+
20 21 1 0 0 0
|
| 77 |
+
21 22 1 0 0 0
|
| 78 |
+
21 23 2 0 0 0
|
| 79 |
+
21 24 1 0 0 0
|
| 80 |
+
1 25 1 0 0 0
|
| 81 |
+
1 26 1 0 0 0
|
| 82 |
+
3 27 1 0 0 0
|
| 83 |
+
5 28 1 0 0 0
|
| 84 |
+
5 29 1 0 0 0
|
| 85 |
+
5 30 1 0 0 0
|
| 86 |
+
6 31 1 0 0 0
|
| 87 |
+
6 32 1 0 0 0
|
| 88 |
+
7 33 1 0 0 0
|
| 89 |
+
7 34 1 0 0 0
|
| 90 |
+
8 35 1 0 0 0
|
| 91 |
+
10 36 1 0 0 0
|
| 92 |
+
10 37 1 0 0 0
|
| 93 |
+
10 38 1 0 0 0
|
| 94 |
+
11 39 1 0 0 0
|
| 95 |
+
11 40 1 0 0 0
|
| 96 |
+
12 41 1 0 0 0
|
| 97 |
+
12 42 1 0 0 0
|
| 98 |
+
13 43 1 0 0 0
|
| 99 |
+
15 44 1 0 0 0
|
| 100 |
+
15 45 1 0 0 0
|
| 101 |
+
15 46 1 0 0 0
|
| 102 |
+
16 47 1 0 0 0
|
| 103 |
+
16 48 1 0 0 0
|
| 104 |
+
16 49 1 0 0 0
|
| 105 |
+
18 50 1 0 0 0
|
| 106 |
+
22 51 1 0 0 0
|
| 107 |
+
24 52 1 0 0 0
|
| 108 |
+
M END
|
| 109 |
+
$$$$
|
1fpp/1fpp_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1fpp/1fpp_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g6s/1g6s_ligand.mol2
ADDED
|
@@ -0,0 +1,64 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:48 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1g6s_ligand
|
| 7 |
+
24 24 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 55.9200 12.3110 28.0800 C.2 1 S3P -0.0206
|
| 14 |
+
2 C2 54.8520 11.4170 28.1900 C.2 1 S3P -0.0423
|
| 15 |
+
3 C3 54.9570 10.1530 29.0090 C.3 1 S3P 0.1415
|
| 16 |
+
4 C4 56.1720 10.1590 29.9640 C.3 1 S3P 0.1213
|
| 17 |
+
5 C5 57.4210 10.6520 29.2270 C.3 1 S3P 0.0922
|
| 18 |
+
6 C6 57.1640 12.1000 28.7920 C.3 1 S3P 0.0034
|
| 19 |
+
7 C7 55.7340 13.5390 27.2470 C.2 1 S3P 0.0477
|
| 20 |
+
8 O1 54.9510 8.9680 28.1100 O.3 1 S3P -0.2592
|
| 21 |
+
9 O2 56.3380 8.8390 30.4950 O.3 1 S3P -0.3840
|
| 22 |
+
10 O3 58.5520 10.6080 30.1070 O.3 1 S3P -0.3873
|
| 23 |
+
11 O4 54.8180 13.5330 26.3810 O.co2 1 S3P -0.5666
|
| 24 |
+
12 O5 56.4720 14.4900 27.4930 O.co2 1 S3P -0.5666
|
| 25 |
+
13 P1 53.5890 8.0280 27.8830 P.3 1 S3P 0.2044
|
| 26 |
+
14 O6 52.5400 8.8970 27.3000 O.co2 1 S3P -0.5536
|
| 27 |
+
15 O7 53.2750 7.5200 29.2850 O.co2 1 S3P -0.5536
|
| 28 |
+
16 O8 54.0720 6.9740 26.9310 O.co2 1 S3P -0.5536
|
| 29 |
+
17 H1 53.9200 11.6375 27.6717 H 1 S3P 0.0595
|
| 30 |
+
18 H2 54.0567 10.0940 29.6383 H 1 S3P 0.0831
|
| 31 |
+
19 H3 55.9695 10.8484 30.7968 H 1 S3P 0.0674
|
| 32 |
+
20 H4 57.6126 10.0214 28.3463 H 1 S3P 0.0641
|
| 33 |
+
21 H5 57.1533 12.7307 29.6931 H 1 S3P 0.0411
|
| 34 |
+
22 H6 57.9903 12.4115 28.1361 H 1 S3P 0.0411
|
| 35 |
+
23 H7 57.0629 8.8347 31.1090 H 1 S3P 0.2103
|
| 36 |
+
24 H8 58.3768 11.1421 30.8730 H 1 S3P 0.2101
|
| 37 |
+
@<TRIPOS>BOND
|
| 38 |
+
1 1 2 2
|
| 39 |
+
2 1 6 1
|
| 40 |
+
3 1 7 1
|
| 41 |
+
4 2 3 1
|
| 42 |
+
5 3 4 1
|
| 43 |
+
6 3 8 1
|
| 44 |
+
7 4 5 1
|
| 45 |
+
8 4 9 1
|
| 46 |
+
9 5 6 1
|
| 47 |
+
10 5 10 1
|
| 48 |
+
11 7 11 ar
|
| 49 |
+
12 7 12 ar
|
| 50 |
+
13 8 13 1
|
| 51 |
+
14 13 14 ar
|
| 52 |
+
15 13 15 ar
|
| 53 |
+
16 13 16 ar
|
| 54 |
+
17 2 17 1
|
| 55 |
+
18 3 18 1
|
| 56 |
+
19 4 19 1
|
| 57 |
+
20 5 20 1
|
| 58 |
+
21 6 21 1
|
| 59 |
+
22 6 22 1
|
| 60 |
+
23 9 23 1
|
| 61 |
+
24 10 24 1
|
| 62 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 63 |
+
1 S3P 1
|
| 64 |
+
|
1g6s/1g6s_ligand.sdf
ADDED
|
@@ -0,0 +1,60 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1g6s_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
27 27 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
55.9200 12.3110 28.0800 C 0 0 0 0 0
|
| 6 |
+
54.8520 11.4170 28.1900 C 0 0 0 0 0
|
| 7 |
+
54.9570 10.1530 29.0090 C 0 0 0 0 0
|
| 8 |
+
56.1720 10.1590 29.9640 C 0 0 0 0 0
|
| 9 |
+
57.4210 10.6520 29.2270 C 0 0 0 0 0
|
| 10 |
+
57.1640 12.1000 28.7920 C 0 0 0 0 0
|
| 11 |
+
55.7340 13.5390 27.2470 C 0 0 0 0 0
|
| 12 |
+
54.9510 8.9680 28.1100 O 0 0 0 0 0
|
| 13 |
+
56.3380 8.8390 30.4950 O 0 0 0 0 0
|
| 14 |
+
58.5520 10.6080 30.1070 O 0 0 0 0 0
|
| 15 |
+
54.8180 13.5330 26.3810 O 0 0 0 0 0
|
| 16 |
+
56.4720 14.4900 27.4930 O 0 0 0 0 0
|
| 17 |
+
53.5890 8.0280 27.8830 P 0 0 0 0 0
|
| 18 |
+
52.5400 8.8970 27.3000 O 0 0 0 0 0
|
| 19 |
+
53.2750 7.5200 29.2850 O 0 0 0 0 0
|
| 20 |
+
54.0720 6.9740 26.9310 O 0 0 0 0 0
|
| 21 |
+
53.9191 11.6377 27.6713 H 0 0 0 0 0
|
| 22 |
+
54.0828 10.0985 29.6578 H 0 0 0 0 0
|
| 23 |
+
56.0067 10.8464 30.7936 H 0 0 0 0 0
|
| 24 |
+
57.6279 10.0214 28.3623 H 0 0 0 0 0
|
| 25 |
+
57.1126 12.6984 29.7016 H 0 0 0 0 0
|
| 26 |
+
57.9687 12.3720 28.1089 H 0 0 0 0 0
|
| 27 |
+
55.5334 8.5733 30.9462 H 0 0 0 0 0
|
| 28 |
+
58.7104 9.7006 30.3776 H 0 0 0 0 0
|
| 29 |
+
54.3856 12.6759 26.3801 H 0 0 0 0 0
|
| 30 |
+
53.9970 6.9673 29.5930 H 0 0 0 0 0
|
| 31 |
+
54.7474 6.4429 27.3592 H 0 0 0 0 0
|
| 32 |
+
1 2 2 0 0 0
|
| 33 |
+
1 6 1 0 0 0
|
| 34 |
+
1 7 1 0 0 0
|
| 35 |
+
2 3 1 0 0 0
|
| 36 |
+
3 4 1 0 0 0
|
| 37 |
+
3 8 1 0 0 0
|
| 38 |
+
4 5 1 0 0 0
|
| 39 |
+
4 9 1 0 0 0
|
| 40 |
+
5 6 1 0 0 0
|
| 41 |
+
5 10 1 0 0 0
|
| 42 |
+
7 11 1 0 0 0
|
| 43 |
+
7 12 2 0 0 0
|
| 44 |
+
8 13 1 0 0 0
|
| 45 |
+
13 14 2 0 0 0
|
| 46 |
+
13 15 1 0 0 0
|
| 47 |
+
13 16 1 0 0 0
|
| 48 |
+
2 17 1 0 0 0
|
| 49 |
+
3 18 1 0 0 0
|
| 50 |
+
4 19 1 0 0 0
|
| 51 |
+
5 20 1 0 0 0
|
| 52 |
+
6 21 1 0 0 0
|
| 53 |
+
6 22 1 0 0 0
|
| 54 |
+
9 23 1 0 0 0
|
| 55 |
+
10 24 1 0 0 0
|
| 56 |
+
11 25 1 0 0 0
|
| 57 |
+
15 26 1 0 0 0
|
| 58 |
+
16 27 1 0 0 0
|
| 59 |
+
M END
|
| 60 |
+
$$$$
|
1g6s/1g6s_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1g6s/1g6s_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1j36/1j36_ligand.mol2
ADDED
|
@@ -0,0 +1,133 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
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|
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|
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|
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|
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|
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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 |
+
1j36_ligand
|
| 7 |
+
58 59 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O1 12.5770 -2.9380 16.7020 O.2 1 LPR -0.3903
|
| 14 |
+
2 O2 8.9730 -3.7270 18.9430 O.co2 1 LPR -0.5643
|
| 15 |
+
3 O3 8.4720 -5.5280 17.7990 O.co2 1 LPR -0.5643
|
| 16 |
+
4 O4 15.1350 -1.0660 18.1450 O.co2 1 LPR -0.5644
|
| 17 |
+
5 O5 15.7420 -3.1480 17.7750 O.co2 1 LPR -0.5644
|
| 18 |
+
6 N1 10.6500 -4.7360 16.0920 N.4 1 LPR 0.2599
|
| 19 |
+
7 N2 13.1100 -3.9420 18.6650 N.am 1 LPR -0.2370
|
| 20 |
+
8 N3 17.3490 -6.5550 15.0770 N.4 1 LPR 0.2185
|
| 21 |
+
9 C1 12.5270 -3.9660 17.4490 C.2 1 LPR 0.2319
|
| 22 |
+
10 C2 11.7940 -5.2460 16.9290 C.3 1 LPR 0.0688
|
| 23 |
+
11 C3 8.9600 -4.3930 17.8710 C.2 1 LPR 0.0847
|
| 24 |
+
12 C4 9.6100 -3.7590 16.6350 C.3 1 LPR 0.0340
|
| 25 |
+
13 C5 13.8310 -2.7070 19.1490 C.3 1 LPR 0.1158
|
| 26 |
+
14 C6 14.3250 -3.1340 20.5410 C.2 1 LPR -0.0586
|
| 27 |
+
15 C7 13.9290 -4.4160 20.7920 C.2 1 LPR -0.0722
|
| 28 |
+
16 C8 13.1620 -5.0230 19.6830 C.3 1 LPR 0.0555
|
| 29 |
+
17 C9 15.0370 -2.3350 18.2760 C.2 1 LPR 0.0688
|
| 30 |
+
18 C10 12.7750 -6.0630 16.1370 C.3 1 LPR 0.0082
|
| 31 |
+
19 C11 13.8840 -6.7200 16.8100 C.3 1 LPR -0.0410
|
| 32 |
+
20 C12 15.3550 -6.1920 16.4250 C.3 1 LPR -0.0123
|
| 33 |
+
21 C13 15.8950 -6.8730 15.2810 C.3 1 LPR -0.0354
|
| 34 |
+
22 C14 8.5840 -3.4400 15.4970 C.3 1 LPR 0.0122
|
| 35 |
+
23 C15 7.4970 -2.4550 15.8930 C.3 1 LPR -0.0125
|
| 36 |
+
24 C16 6.4910 -2.1120 14.8290 C.ar 1 LPR -0.0427
|
| 37 |
+
25 C17 6.5270 -2.7720 13.5580 C.ar 1 LPR -0.0603
|
| 38 |
+
26 C18 5.5690 -2.4500 12.5540 C.ar 1 LPR -0.0686
|
| 39 |
+
27 C19 4.5700 -1.4630 12.8120 C.ar 1 LPR -0.0687
|
| 40 |
+
28 C20 4.5340 -0.8000 14.0790 C.ar 1 LPR -0.0686
|
| 41 |
+
29 C21 5.4910 -1.1270 15.0760 C.ar 1 LPR -0.0603
|
| 42 |
+
30 H1 11.0669 -4.2857 15.2923 H 1 LPR 0.2052
|
| 43 |
+
31 H2 10.1386 -5.5506 15.7903 H 1 LPR 0.2052
|
| 44 |
+
32 H3 17.6908 -7.0496 14.2679 H 1 LPR 0.1994
|
| 45 |
+
33 H4 17.8724 -6.8390 15.8903 H 1 LPR 0.1994
|
| 46 |
+
34 H5 17.4594 -5.5631 14.9358 H 1 LPR 0.1994
|
| 47 |
+
35 H6 11.4095 -5.8466 17.7665 H 1 LPR 0.1099
|
| 48 |
+
36 H7 10.1034 -2.8231 16.9361 H 1 LPR 0.1027
|
| 49 |
+
37 H8 13.1428 -1.8509 19.2084 H 1 LPR 0.0851
|
| 50 |
+
38 H9 14.9019 -2.5098 21.2218 H 1 LPR 0.0488
|
| 51 |
+
39 H10 14.1559 -4.9407 21.7189 H 1 LPR 0.0478
|
| 52 |
+
40 H11 12.1502 -5.3026 20.0115 H 1 LPR 0.0651
|
| 53 |
+
41 H12 13.6777 -5.9107 19.2879 H 1 LPR 0.0651
|
| 54 |
+
42 H13 13.2133 -5.3912 15.3843 H 1 LPR 0.0346
|
| 55 |
+
43 H14 12.1974 -6.8517 15.6326 H 1 LPR 0.0346
|
| 56 |
+
44 H15 13.8372 -7.7920 16.5680 H 1 LPR 0.0270
|
| 57 |
+
45 H16 13.7497 -6.5823 17.8930 H 1 LPR 0.0270
|
| 58 |
+
46 H17 16.0250 -6.3540 17.2823 H 1 LPR 0.0317
|
| 59 |
+
47 H18 15.2980 -5.1163 16.2023 H 1 LPR 0.0317
|
| 60 |
+
48 H19 15.3344 -6.5652 14.3860 H 1 LPR 0.0813
|
| 61 |
+
49 H20 15.7850 -7.9576 15.4276 H 1 LPR 0.0813
|
| 62 |
+
50 H21 9.1360 -3.0192 14.6436 H 1 LPR 0.0361
|
| 63 |
+
51 H22 8.1022 -4.3812 15.1939 H 1 LPR 0.0361
|
| 64 |
+
52 H23 7.9878 -1.5210 16.2041 H 1 LPR 0.0429
|
| 65 |
+
53 H24 6.9503 -2.8837 16.7458 H 1 LPR 0.0429
|
| 66 |
+
54 H25 7.2864 -3.5196 13.3594 H 1 LPR 0.0557
|
| 67 |
+
55 H26 5.5984 -2.9540 11.5947 H 1 LPR 0.0599
|
| 68 |
+
56 H27 3.8403 -1.2166 12.0492 H 1 LPR 0.0559
|
| 69 |
+
57 H28 3.7776 -0.0494 14.2778 H 1 LPR 0.0599
|
| 70 |
+
58 H29 5.4606 -0.6222 16.0348 H 1 LPR 0.0557
|
| 71 |
+
@<TRIPOS>BOND
|
| 72 |
+
1 9 1 2
|
| 73 |
+
2 9 10 1
|
| 74 |
+
3 10 18 1
|
| 75 |
+
4 12 11 1
|
| 76 |
+
5 13 14 1
|
| 77 |
+
6 13 17 1
|
| 78 |
+
7 14 15 2
|
| 79 |
+
8 16 15 1
|
| 80 |
+
9 18 19 1
|
| 81 |
+
10 19 20 1
|
| 82 |
+
11 20 21 1
|
| 83 |
+
12 22 23 1
|
| 84 |
+
13 23 24 1
|
| 85 |
+
14 24 25 ar
|
| 86 |
+
15 24 29 ar
|
| 87 |
+
16 25 26 ar
|
| 88 |
+
17 26 27 ar
|
| 89 |
+
18 28 27 ar
|
| 90 |
+
19 29 28 ar
|
| 91 |
+
20 12 22 1
|
| 92 |
+
21 21 8 1
|
| 93 |
+
22 17 5 ar
|
| 94 |
+
23 17 4 ar
|
| 95 |
+
24 7 16 1
|
| 96 |
+
25 7 13 1
|
| 97 |
+
26 6 12 1
|
| 98 |
+
27 11 3 ar
|
| 99 |
+
28 11 2 ar
|
| 100 |
+
29 10 6 1
|
| 101 |
+
30 9 7 am
|
| 102 |
+
31 6 30 1
|
| 103 |
+
32 6 31 1
|
| 104 |
+
33 8 32 1
|
| 105 |
+
34 8 33 1
|
| 106 |
+
35 8 34 1
|
| 107 |
+
36 10 35 1
|
| 108 |
+
37 12 36 1
|
| 109 |
+
38 13 37 1
|
| 110 |
+
39 14 38 1
|
| 111 |
+
40 15 39 1
|
| 112 |
+
41 16 40 1
|
| 113 |
+
42 16 41 1
|
| 114 |
+
43 18 42 1
|
| 115 |
+
44 18 43 1
|
| 116 |
+
45 19 44 1
|
| 117 |
+
46 19 45 1
|
| 118 |
+
47 20 46 1
|
| 119 |
+
48 20 47 1
|
| 120 |
+
49 21 48 1
|
| 121 |
+
50 21 49 1
|
| 122 |
+
51 22 50 1
|
| 123 |
+
52 22 51 1
|
| 124 |
+
53 23 52 1
|
| 125 |
+
54 23 53 1
|
| 126 |
+
55 25 54 1
|
| 127 |
+
56 26 55 1
|
| 128 |
+
57 27 56 1
|
| 129 |
+
58 28 57 1
|
| 130 |
+
59 29 58 1
|
| 131 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 132 |
+
1 LPR 1
|
| 133 |
+
|
1j36/1j36_ligand.sdf
ADDED
|
@@ -0,0 +1,127 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1j36_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
60 61 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
12.5770 -2.9380 16.7020 O 0 0 0 0 0
|
| 6 |
+
8.9730 -3.7270 18.9430 O 0 0 0 0 0
|
| 7 |
+
8.4720 -5.5280 17.7990 O 0 0 0 0 0
|
| 8 |
+
15.1350 -1.0660 18.1450 O 0 0 0 0 0
|
| 9 |
+
15.7420 -3.1480 17.7750 O 0 0 0 0 0
|
| 10 |
+
10.6500 -4.7360 16.0920 N 0 3 0 0 0
|
| 11 |
+
13.1100 -3.9420 18.6650 N 0 0 0 0 0
|
| 12 |
+
17.3490 -6.5550 15.0770 N 0 3 0 0 0
|
| 13 |
+
12.5270 -3.9660 17.4490 C 0 0 0 0 0
|
| 14 |
+
11.7940 -5.2460 16.9290 C 0 0 0 0 0
|
| 15 |
+
8.9600 -4.3930 17.8710 C 0 0 0 0 0
|
| 16 |
+
9.6100 -3.7590 16.6350 C 0 0 0 0 0
|
| 17 |
+
13.8310 -2.7070 19.1490 C 0 0 0 0 0
|
| 18 |
+
14.3250 -3.1340 20.5410 C 0 0 0 0 0
|
| 19 |
+
13.9290 -4.4160 20.7920 C 0 0 0 0 0
|
| 20 |
+
13.1620 -5.0230 19.6830 C 0 0 0 0 0
|
| 21 |
+
15.0370 -2.3350 18.2760 C 0 0 0 0 0
|
| 22 |
+
12.7750 -6.0630 16.1370 C 0 0 0 0 0
|
| 23 |
+
13.8840 -6.7200 16.8100 C 0 0 0 0 0
|
| 24 |
+
15.3550 -6.1920 16.4250 C 0 0 0 0 0
|
| 25 |
+
15.8950 -6.8730 15.2810 C 0 0 0 0 0
|
| 26 |
+
8.5840 -3.4400 15.4970 C 0 0 0 0 0
|
| 27 |
+
7.4970 -2.4550 15.8930 C 0 0 0 0 0
|
| 28 |
+
6.4910 -2.1120 14.8290 C 0 0 0 0 0
|
| 29 |
+
6.5270 -2.7720 13.5580 C 0 0 0 0 0
|
| 30 |
+
5.5690 -2.4500 12.5540 C 0 0 0 0 0
|
| 31 |
+
4.5700 -1.4630 12.8120 C 0 0 0 0 0
|
| 32 |
+
4.5340 -0.8000 14.0790 C 0 0 0 0 0
|
| 33 |
+
5.4910 -1.1270 15.0760 C 0 0 0 0 0
|
| 34 |
+
9.3937 -2.8785 18.7862 H 0 0 0 0 0
|
| 35 |
+
14.4422 -0.6385 18.6538 H 0 0 0 0 0
|
| 36 |
+
11.1142 -4.2027 15.3568 H 0 0 0 0 0
|
| 37 |
+
10.1060 -5.5767 15.8977 H 0 0 0 0 0
|
| 38 |
+
17.6937 -7.0560 14.2581 H 0 0 0 0 0
|
| 39 |
+
17.4595 -5.5511 14.9343 H 0 0 0 0 0
|
| 40 |
+
17.8775 -6.8428 15.9006 H 0 0 0 0 0
|
| 41 |
+
11.4123 -5.8921 17.7196 H 0 0 0 0 0
|
| 42 |
+
10.0537 -2.8124 16.9435 H 0 0 0 0 0
|
| 43 |
+
13.1839 -1.8300 19.1327 H 0 0 0 0 0
|
| 44 |
+
14.9025 -2.5093 21.2224 H 0 0 0 0 0
|
| 45 |
+
14.1561 -4.9412 21.7197 H 0 0 0 0 0
|
| 46 |
+
12.1705 -5.3535 19.9925 H 0 0 0 0 0
|
| 47 |
+
13.6263 -5.9330 19.3028 H 0 0 0 0 0
|
| 48 |
+
13.2490 -5.3457 15.4670 H 0 0 0 0 0
|
| 49 |
+
12.1814 -6.8806 15.7279 H 0 0 0 0 0
|
| 50 |
+
13.8466 -7.7675 16.5108 H 0 0 0 0 0
|
| 51 |
+
13.7566 -6.5226 17.8744 H 0 0 0 0 0
|
| 52 |
+
16.0144 -6.3784 17.2726 H 0 0 0 0 0
|
| 53 |
+
15.2820 -5.1314 16.1846 H 0 0 0 0 0
|
| 54 |
+
15.3459 -6.5470 14.3976 H 0 0 0 0 0
|
| 55 |
+
15.7988 -7.9464 15.4444 H 0 0 0 0 0
|
| 56 |
+
9.1436 -2.9879 14.6782 H 0 0 0 0 0
|
| 57 |
+
8.0896 -4.3766 15.2392 H 0 0 0 0 0
|
| 58 |
+
8.0062 -1.5239 16.1415 H 0 0 0 0 0
|
| 59 |
+
6.9371 -2.9281 16.6997 H 0 0 0 0 0
|
| 60 |
+
7.2906 -3.5237 13.3583 H 0 0 0 0 0
|
| 61 |
+
5.5986 -2.9568 11.5894 H 0 0 0 0 0
|
| 62 |
+
3.8362 -1.2152 12.0450 H 0 0 0 0 0
|
| 63 |
+
3.7734 -0.0452 14.2789 H 0 0 0 0 0
|
| 64 |
+
5.4604 -0.6194 16.0401 H 0 0 0 0 0
|
| 65 |
+
9 1 2 0 0 0
|
| 66 |
+
9 10 1 0 0 0
|
| 67 |
+
10 18 1 0 0 0
|
| 68 |
+
12 11 1 0 0 0
|
| 69 |
+
13 14 1 0 0 0
|
| 70 |
+
13 17 1 0 0 0
|
| 71 |
+
14 15 2 0 0 0
|
| 72 |
+
16 15 1 0 0 0
|
| 73 |
+
18 19 1 0 0 0
|
| 74 |
+
19 20 1 0 0 0
|
| 75 |
+
20 21 1 0 0 0
|
| 76 |
+
22 23 1 0 0 0
|
| 77 |
+
23 24 1 0 0 0
|
| 78 |
+
24 25 4 0 0 0
|
| 79 |
+
24 29 4 0 0 0
|
| 80 |
+
25 26 4 0 0 0
|
| 81 |
+
26 27 4 0 0 0
|
| 82 |
+
28 27 4 0 0 0
|
| 83 |
+
29 28 4 0 0 0
|
| 84 |
+
12 22 1 0 0 0
|
| 85 |
+
21 8 1 0 0 0
|
| 86 |
+
17 5 2 0 0 0
|
| 87 |
+
17 4 1 0 0 0
|
| 88 |
+
7 16 1 0 0 0
|
| 89 |
+
7 13 1 0 0 0
|
| 90 |
+
6 12 1 0 0 0
|
| 91 |
+
11 3 2 0 0 0
|
| 92 |
+
11 2 1 0 0 0
|
| 93 |
+
10 6 1 0 0 0
|
| 94 |
+
9 7 1 0 0 0
|
| 95 |
+
2 30 1 0 0 0
|
| 96 |
+
4 31 1 0 0 0
|
| 97 |
+
6 32 1 0 0 0
|
| 98 |
+
6 33 1 0 0 0
|
| 99 |
+
8 34 1 0 0 0
|
| 100 |
+
8 35 1 0 0 0
|
| 101 |
+
8 36 1 0 0 0
|
| 102 |
+
10 37 1 0 0 0
|
| 103 |
+
12 38 1 0 0 0
|
| 104 |
+
13 39 1 0 0 0
|
| 105 |
+
14 40 1 0 0 0
|
| 106 |
+
15 41 1 0 0 0
|
| 107 |
+
16 42 1 0 0 0
|
| 108 |
+
16 43 1 0 0 0
|
| 109 |
+
18 44 1 0 0 0
|
| 110 |
+
18 45 1 0 0 0
|
| 111 |
+
19 46 1 0 0 0
|
| 112 |
+
19 47 1 0 0 0
|
| 113 |
+
20 48 1 0 0 0
|
| 114 |
+
20 49 1 0 0 0
|
| 115 |
+
21 50 1 0 0 0
|
| 116 |
+
21 51 1 0 0 0
|
| 117 |
+
22 52 1 0 0 0
|
| 118 |
+
22 53 1 0 0 0
|
| 119 |
+
23 54 1 0 0 0
|
| 120 |
+
23 55 1 0 0 0
|
| 121 |
+
25 56 1 0 0 0
|
| 122 |
+
26 57 1 0 0 0
|
| 123 |
+
27 58 1 0 0 0
|
| 124 |
+
28 59 1 0 0 0
|
| 125 |
+
29 60 1 0 0 0
|
| 126 |
+
M END
|
| 127 |
+
$$$$
|
1j36/1j36_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1j36/1j36_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qkb/1qkb_ligand.mol2
ADDED
|
@@ -0,0 +1,141 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1qkb_ligand
|
| 7 |
+
63 62 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 6.9540 16.5470 15.1220 N.4 1 LYS 0.2379
|
| 14 |
+
2 CA 6.4560 17.8430 14.5550 C.3 1 LYS 0.0650
|
| 15 |
+
3 C 5.2380 18.3380 15.3310 C.2 1 LYS 0.2267
|
| 16 |
+
4 O 4.4820 17.5120 15.8490 O.2 1 LYS -0.3907
|
| 17 |
+
5 CB 6.1980 17.7410 13.0490 C.3 1 LYS 0.0080
|
| 18 |
+
6 CG 5.2540 16.6210 12.6200 C.3 1 LYS -0.0410
|
| 19 |
+
7 CD 5.1780 16.5400 11.0930 C.3 1 LYS -0.0123
|
| 20 |
+
8 CE 6.4350 15.8900 10.4940 C.3 1 LYS -0.0354
|
| 21 |
+
9 NZ 6.5840 14.4590 10.9350 N.4 1 LYS 0.2185
|
| 22 |
+
10 N 5.0710 19.6460 15.4290 N.am 1 VAL -0.2608
|
| 23 |
+
11 CA 3.9410 20.2190 16.1820 C.3 1 VAL 0.1333
|
| 24 |
+
12 C 2.6510 20.1800 15.3760 C.2 1 VAL 0.2036
|
| 25 |
+
13 O 2.6630 20.4870 14.1830 O.2 1 VAL -0.3944
|
| 26 |
+
14 CB 4.2440 21.6680 16.5990 C.3 1 VAL -0.0063
|
| 27 |
+
15 CG1 3.1460 22.2740 17.4450 C.3 1 VAL -0.0584
|
| 28 |
+
16 CG2 5.5760 21.7060 17.3710 C.3 1 VAL -0.0584
|
| 29 |
+
17 N 1.5590 19.8180 16.0730 N.am 1 LYS -0.2695
|
| 30 |
+
18 CA 0.2770 19.7990 15.3790 C.3 1 LYS 0.0944
|
| 31 |
+
19 C -0.7350 20.6380 16.1740 C.2 1 LYS 0.0601
|
| 32 |
+
20 O -1.6780 21.1460 15.5200 O.co2 1 LYS -0.5666
|
| 33 |
+
21 CB -0.2820 18.3680 15.2540 C.3 1 LYS -0.0177
|
| 34 |
+
22 CG -1.4010 18.4250 14.1870 C.3 1 LYS -0.0446
|
| 35 |
+
23 CD -2.1110 17.0860 14.1500 C.3 1 LYS -0.0125
|
| 36 |
+
24 CE -3.4420 17.2520 13.4300 C.3 1 LYS -0.0354
|
| 37 |
+
25 NZ -3.1130 17.0310 11.9760 N.4 1 LYS 0.2185
|
| 38 |
+
26 OXT -0.5830 20.7290 17.4140 O.co2 1 LYS -0.5666
|
| 39 |
+
27 H1 7.7569 16.2371 14.5972 H 1 LYS 0.2015
|
| 40 |
+
28 H2 6.2257 15.8526 15.0632 H 1 LYS 0.2015
|
| 41 |
+
29 H3 7.2142 16.6802 16.0867 H 1 LYS 0.2015
|
| 42 |
+
30 H4 7.2528 18.5887 14.6933 H 1 LYS 0.1098
|
| 43 |
+
31 H5 7.1646 17.5798 12.5494 H 1 LYS 0.0346
|
| 44 |
+
32 H6 5.7664 18.6955 12.7134 H 1 LYS 0.0346
|
| 45 |
+
33 H7 4.2498 16.8198 13.0224 H 1 LYS 0.0270
|
| 46 |
+
34 H8 5.6246 15.6637 13.0153 H 1 LYS 0.0270
|
| 47 |
+
35 H9 5.0749 17.5571 10.6869 H 1 LYS 0.0317
|
| 48 |
+
36 H10 4.2989 15.9418 10.8112 H 1 LYS 0.0317
|
| 49 |
+
37 H11 7.3195 16.4574 10.8192 H 1 LYS 0.0813
|
| 50 |
+
38 H12 6.3635 15.9195 9.3967 H 1 LYS 0.0813
|
| 51 |
+
39 H13 7.4163 14.0658 10.5243 H 1 LYS 0.1994
|
| 52 |
+
40 H14 5.7798 13.9298 10.6363 H 1 LYS 0.1994
|
| 53 |
+
41 H15 6.6558 14.4228 11.9398 H 1 LYS 0.1994
|
| 54 |
+
42 H16 5.7241 20.2584 14.9835 H 1 VAL 0.1885
|
| 55 |
+
43 H17 3.7976 19.6174 17.0917 H 1 VAL 0.0802
|
| 56 |
+
44 H18 4.3460 22.2738 15.6865 H 1 VAL 0.0343
|
| 57 |
+
45 H19 3.4164 23.3062 17.7121 H 1 VAL 0.0234
|
| 58 |
+
46 H20 3.0189 21.6794 18.3616 H 1 VAL 0.0234
|
| 59 |
+
47 H21 2.2044 22.2771 16.8764 H 1 VAL 0.0234
|
| 60 |
+
48 H22 6.3711 21.2645 16.7522 H 1 VAL 0.0234
|
| 61 |
+
49 H23 5.4758 21.1316 18.3037 H 1 VAL 0.0234
|
| 62 |
+
50 H24 5.8326 22.7490 17.6084 H 1 VAL 0.0234
|
| 63 |
+
51 H25 1.6246 19.5691 17.0393 H 1 LYS 0.1875
|
| 64 |
+
52 H26 0.4066 20.2265 14.3738 H 1 LYS 0.0726
|
| 65 |
+
53 H27 -0.6932 18.0351 16.2184 H 1 LYS 0.0305
|
| 66 |
+
54 H28 0.5118 17.6764 14.9355 H 1 LYS 0.0305
|
| 67 |
+
55 H29 -0.9613 18.6374 13.2013 H 1 LYS 0.0269
|
| 68 |
+
56 H30 -2.1190 19.2169 14.4465 H 1 LYS 0.0269
|
| 69 |
+
57 H31 -2.2884 16.7338 15.1769 H 1 LYS 0.0317
|
| 70 |
+
58 H32 -1.4900 16.3537 13.6133 H 1 LYS 0.0317
|
| 71 |
+
59 H33 -3.8465 18.2626 13.5881 H 1 LYS 0.0813
|
| 72 |
+
60 H34 -4.1703 16.5064 13.7817 H 1 LYS 0.0813
|
| 73 |
+
61 H35 -3.9511 17.1246 11.4239 H 1 LYS 0.1994
|
| 74 |
+
62 H36 -2.7323 16.1056 11.8545 H 1 LYS 0.1994
|
| 75 |
+
63 H37 -2.4356 17.7149 11.6770 H 1 LYS 0.1994
|
| 76 |
+
@<TRIPOS>BOND
|
| 77 |
+
1 2 1 1
|
| 78 |
+
2 2 5 1
|
| 79 |
+
3 3 2 1
|
| 80 |
+
4 3 4 2
|
| 81 |
+
5 5 6 1
|
| 82 |
+
6 6 7 1
|
| 83 |
+
7 7 8 1
|
| 84 |
+
8 8 9 1
|
| 85 |
+
9 11 10 1
|
| 86 |
+
10 11 14 1
|
| 87 |
+
11 12 11 1
|
| 88 |
+
12 12 13 2
|
| 89 |
+
13 14 16 1
|
| 90 |
+
14 14 15 1
|
| 91 |
+
15 10 3 am
|
| 92 |
+
16 17 18 1
|
| 93 |
+
17 18 21 1
|
| 94 |
+
18 18 19 1
|
| 95 |
+
19 19 20 ar
|
| 96 |
+
20 19 26 ar
|
| 97 |
+
21 21 22 1
|
| 98 |
+
22 22 23 1
|
| 99 |
+
23 23 24 1
|
| 100 |
+
24 24 25 1
|
| 101 |
+
25 12 17 am
|
| 102 |
+
26 1 27 1
|
| 103 |
+
27 1 28 1
|
| 104 |
+
28 1 29 1
|
| 105 |
+
29 2 30 1
|
| 106 |
+
30 5 31 1
|
| 107 |
+
31 5 32 1
|
| 108 |
+
32 6 33 1
|
| 109 |
+
33 6 34 1
|
| 110 |
+
34 7 35 1
|
| 111 |
+
35 7 36 1
|
| 112 |
+
36 8 37 1
|
| 113 |
+
37 8 38 1
|
| 114 |
+
38 9 39 1
|
| 115 |
+
39 9 40 1
|
| 116 |
+
40 9 41 1
|
| 117 |
+
41 10 42 1
|
| 118 |
+
42 11 43 1
|
| 119 |
+
43 14 44 1
|
| 120 |
+
44 15 45 1
|
| 121 |
+
45 15 46 1
|
| 122 |
+
46 15 47 1
|
| 123 |
+
47 16 48 1
|
| 124 |
+
48 16 49 1
|
| 125 |
+
49 16 50 1
|
| 126 |
+
50 17 51 1
|
| 127 |
+
51 18 52 1
|
| 128 |
+
52 21 53 1
|
| 129 |
+
53 21 54 1
|
| 130 |
+
54 22 55 1
|
| 131 |
+
55 22 56 1
|
| 132 |
+
56 23 57 1
|
| 133 |
+
57 23 58 1
|
| 134 |
+
58 24 59 1
|
| 135 |
+
59 24 60 1
|
| 136 |
+
60 25 61 1
|
| 137 |
+
61 25 62 1
|
| 138 |
+
62 25 63 1
|
| 139 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 140 |
+
1 LYS 1
|
| 141 |
+
|
1qkb/1qkb_ligand.sdf
ADDED
|
@@ -0,0 +1,133 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1qkb_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
64 63 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
6.9540 16.5470 15.1220 N 0 3 0 0 0
|
| 6 |
+
6.4560 17.8430 14.5550 C 0 0 0 0 0
|
| 7 |
+
5.2380 18.3380 15.3310 C 0 0 0 0 0
|
| 8 |
+
4.4820 17.5120 15.8490 O 0 0 0 0 0
|
| 9 |
+
6.1980 17.7410 13.0490 C 0 0 0 0 0
|
| 10 |
+
5.2540 16.6210 12.6200 C 0 0 0 0 0
|
| 11 |
+
5.1780 16.5400 11.0930 C 0 0 0 0 0
|
| 12 |
+
6.4350 15.8900 10.4940 C 0 0 0 0 0
|
| 13 |
+
6.5840 14.4590 10.9350 N 0 3 0 0 0
|
| 14 |
+
5.0710 19.6460 15.4290 N 0 0 0 0 0
|
| 15 |
+
3.9410 20.2190 16.1820 C 0 0 0 0 0
|
| 16 |
+
2.6510 20.1800 15.3760 C 0 0 0 0 0
|
| 17 |
+
2.6630 20.4870 14.1830 O 0 0 0 0 0
|
| 18 |
+
4.2440 21.6680 16.5990 C 0 0 0 0 0
|
| 19 |
+
3.1460 22.2740 17.4450 C 0 0 0 0 0
|
| 20 |
+
5.5760 21.7060 17.3710 C 0 0 0 0 0
|
| 21 |
+
1.5590 19.8180 16.0730 N 0 0 0 0 0
|
| 22 |
+
0.2770 19.7990 15.3790 C 0 0 0 0 0
|
| 23 |
+
-0.7350 20.6380 16.1740 C 0 0 0 0 0
|
| 24 |
+
-1.6780 21.1460 15.5200 O 0 0 0 0 0
|
| 25 |
+
-0.2820 18.3680 15.2540 C 0 0 0 0 0
|
| 26 |
+
-1.4010 18.4250 14.1870 C 0 0 0 0 0
|
| 27 |
+
-2.1110 17.0860 14.1500 C 0 0 0 0 0
|
| 28 |
+
-3.4420 17.2520 13.4300 C 0 0 0 0 0
|
| 29 |
+
-3.1130 17.0310 11.9760 N 0 3 0 0 0
|
| 30 |
+
-0.5830 20.7290 17.4140 O 0 0 0 0 0
|
| 31 |
+
7.7664 16.2344 14.5902 H 0 0 0 0 0
|
| 32 |
+
7.2169 16.6830 16.0981 H 0 0 0 0 0
|
| 33 |
+
6.2163 15.8452 15.0620 H 0 0 0 0 0
|
| 34 |
+
7.2390 18.5918 14.6748 H 0 0 0 0 0
|
| 35 |
+
7.1606 17.5323 12.5821 H 0 0 0 0 0
|
| 36 |
+
5.7260 18.6770 12.7503 H 0 0 0 0 0
|
| 37 |
+
4.2586 16.8262 13.0139 H 0 0 0 0 0
|
| 38 |
+
5.6293 15.6736 13.0068 H 0 0 0 0 0
|
| 39 |
+
5.0949 17.5531 10.6994 H 0 0 0 0 0
|
| 40 |
+
4.3153 15.9303 10.8243 H 0 0 0 0 0
|
| 41 |
+
7.3068 16.4478 10.8360 H 0 0 0 0 0
|
| 42 |
+
6.3469 15.9077 9.4077 H 0 0 0 0 0
|
| 43 |
+
7.4265 14.0622 10.5188 H 0 0 0 0 0
|
| 44 |
+
6.6565 14.4236 11.9518 H 0 0 0 0 0
|
| 45 |
+
5.7697 13.9246 10.6322 H 0 0 0 0 0
|
| 46 |
+
5.7372 20.2706 14.9746 H 0 0 0 0 0
|
| 47 |
+
3.8066 19.6072 17.0740 H 0 0 0 0 0
|
| 48 |
+
4.3108 22.2640 15.6888 H 0 0 0 0 0
|
| 49 |
+
2.2136 22.2765 16.8805 H 0 0 0 0 0
|
| 50 |
+
3.0210 21.6839 18.3529 H 0 0 0 0 0
|
| 51 |
+
3.4151 23.2967 17.7090 H 0 0 0 0 0
|
| 52 |
+
5.4980 21.0784 18.2587 H 0 0 0 0 0
|
| 53 |
+
6.3762 21.3344 16.7309 H 0 0 0 0 0
|
| 54 |
+
5.7933 22.7320 17.6678 H 0 0 0 0 0
|
| 55 |
+
1.6259 19.5641 17.0586 H 0 0 0 0 0
|
| 56 |
+
0.4327 20.2037 14.3790 H 0 0 0 0 0
|
| 57 |
+
-1.5707 20.9351 14.5896 H 0 0 0 0 0
|
| 58 |
+
-0.6714 18.0163 16.2094 H 0 0 0 0 0
|
| 59 |
+
0.5004 17.6676 14.9619 H 0 0 0 0 0
|
| 60 |
+
-0.9685 18.6404 13.2099 H 0 0 0 0 0
|
| 61 |
+
-2.1113 19.2124 14.4390 H 0 0 0 0 0
|
| 62 |
+
-2.2840 16.7329 15.1666 H 0 0 0 0 0
|
| 63 |
+
-1.4955 16.3575 13.6223 H 0 0 0 0 0
|
| 64 |
+
-3.8822 18.2337 13.6052 H 0 0 0 0 0
|
| 65 |
+
-4.1928 16.5490 13.7909 H 0 0 0 0 0
|
| 66 |
+
-3.9618 17.1260 11.4183 H 0 0 0 0 0
|
| 67 |
+
-2.4275 17.7236 11.6747 H 0 0 0 0 0
|
| 68 |
+
-2.7279 16.0944 11.8543 H 0 0 0 0 0
|
| 69 |
+
2 1 1 0 0 0
|
| 70 |
+
2 5 1 0 0 0
|
| 71 |
+
3 2 1 0 0 0
|
| 72 |
+
3 4 2 0 0 0
|
| 73 |
+
5 6 1 0 0 0
|
| 74 |
+
6 7 1 0 0 0
|
| 75 |
+
7 8 1 0 0 0
|
| 76 |
+
8 9 1 0 0 0
|
| 77 |
+
11 10 1 0 0 0
|
| 78 |
+
11 14 1 0 0 0
|
| 79 |
+
12 11 1 0 0 0
|
| 80 |
+
12 13 2 0 0 0
|
| 81 |
+
14 16 1 0 0 0
|
| 82 |
+
14 15 1 0 0 0
|
| 83 |
+
10 3 1 0 0 0
|
| 84 |
+
17 18 1 0 0 0
|
| 85 |
+
18 21 1 0 0 0
|
| 86 |
+
18 19 1 0 0 0
|
| 87 |
+
19 20 1 0 0 0
|
| 88 |
+
19 26 2 0 0 0
|
| 89 |
+
21 22 1 0 0 0
|
| 90 |
+
22 23 1 0 0 0
|
| 91 |
+
23 24 1 0 0 0
|
| 92 |
+
24 25 1 0 0 0
|
| 93 |
+
12 17 1 0 0 0
|
| 94 |
+
1 27 1 0 0 0
|
| 95 |
+
1 28 1 0 0 0
|
| 96 |
+
1 29 1 0 0 0
|
| 97 |
+
2 30 1 0 0 0
|
| 98 |
+
5 31 1 0 0 0
|
| 99 |
+
5 32 1 0 0 0
|
| 100 |
+
6 33 1 0 0 0
|
| 101 |
+
6 34 1 0 0 0
|
| 102 |
+
7 35 1 0 0 0
|
| 103 |
+
7 36 1 0 0 0
|
| 104 |
+
8 37 1 0 0 0
|
| 105 |
+
8 38 1 0 0 0
|
| 106 |
+
9 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 |
+
11 43 1 0 0 0
|
| 111 |
+
14 44 1 0 0 0
|
| 112 |
+
15 45 1 0 0 0
|
| 113 |
+
15 46 1 0 0 0
|
| 114 |
+
15 47 1 0 0 0
|
| 115 |
+
16 48 1 0 0 0
|
| 116 |
+
16 49 1 0 0 0
|
| 117 |
+
16 50 1 0 0 0
|
| 118 |
+
17 51 1 0 0 0
|
| 119 |
+
18 52 1 0 0 0
|
| 120 |
+
20 53 1 0 0 0
|
| 121 |
+
21 54 1 0 0 0
|
| 122 |
+
21 55 1 0 0 0
|
| 123 |
+
22 56 1 0 0 0
|
| 124 |
+
22 57 1 0 0 0
|
| 125 |
+
23 58 1 0 0 0
|
| 126 |
+
23 59 1 0 0 0
|
| 127 |
+
24 60 1 0 0 0
|
| 128 |
+
24 61 1 0 0 0
|
| 129 |
+
25 62 1 0 0 0
|
| 130 |
+
25 63 1 0 0 0
|
| 131 |
+
25 64 1 0 0 0
|
| 132 |
+
M END
|
| 133 |
+
$$$$
|
1qkb/1qkb_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1qkb/1qkb_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s39/1s39_ligand.mol2
ADDED
|
@@ -0,0 +1,55 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:51 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1s39_ligand
|
| 7 |
+
19 20 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 C1 18.1570 17.1460 19.1100 C.ar 1 AQO -0.0670
|
| 14 |
+
2 C2 16.8480 16.7120 18.7390 C.ar 1 AQO -0.0685
|
| 15 |
+
3 C3 15.8400 16.5470 19.7200 C.ar 1 AQO -0.0569
|
| 16 |
+
4 C4 16.1130 16.8130 21.1020 C.ar 1 AQO 0.0045
|
| 17 |
+
5 N5 15.0980 16.6460 22.0520 N.2 1 AQO -0.3048
|
| 18 |
+
6 C6 15.3240 16.8840 23.3250 C.2 1 AQO 0.2327
|
| 19 |
+
7 N7 14.3360 16.7300 24.3030 N.pl3 1 AQO -0.2797
|
| 20 |
+
8 N8 16.6160 17.3270 23.8100 N.am 1 AQO -0.1778
|
| 21 |
+
9 C9 17.7220 17.5250 22.8910 C.2 1 AQO 0.2340
|
| 22 |
+
10 O10 18.8180 17.9050 23.3400 O.2 1 AQO -0.3867
|
| 23 |
+
11 C11 17.4410 17.2520 21.4730 C.ar 1 AQO 0.0560
|
| 24 |
+
12 C12 18.4480 17.4130 20.4680 C.ar 1 AQO -0.0523
|
| 25 |
+
13 H1 18.9241 17.2702 18.3542 H 1 AQO 0.0539
|
| 26 |
+
14 H2 16.6242 16.5073 17.6983 H 1 AQO 0.0622
|
| 27 |
+
15 H3 14.8515 16.2160 19.4227 H 1 AQO 0.0538
|
| 28 |
+
16 H4 13.3913 16.4181 24.0361 H 1 AQO 0.1905
|
| 29 |
+
17 H5 14.5531 16.9285 25.2901 H 1 AQO 0.1905
|
| 30 |
+
18 H6 16.7467 17.4978 24.7866 H 1 AQO 0.2516
|
| 31 |
+
19 H7 19.4415 17.7422 20.7503 H 1 AQO 0.0639
|
| 32 |
+
@<TRIPOS>BOND
|
| 33 |
+
1 1 2 ar
|
| 34 |
+
2 1 12 ar
|
| 35 |
+
3 2 3 ar
|
| 36 |
+
4 3 4 ar
|
| 37 |
+
5 4 5 1
|
| 38 |
+
6 4 11 ar
|
| 39 |
+
7 5 6 2
|
| 40 |
+
8 6 7 1
|
| 41 |
+
9 6 8 1
|
| 42 |
+
10 8 9 am
|
| 43 |
+
11 9 10 2
|
| 44 |
+
12 9 11 1
|
| 45 |
+
13 11 12 ar
|
| 46 |
+
14 1 13 1
|
| 47 |
+
15 2 14 1
|
| 48 |
+
16 3 15 1
|
| 49 |
+
17 7 16 1
|
| 50 |
+
18 7 17 1
|
| 51 |
+
19 8 18 1
|
| 52 |
+
20 12 19 1
|
| 53 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 54 |
+
1 AQO 1
|
| 55 |
+
|
1s39/1s39_ligand.sdf
ADDED
|
@@ -0,0 +1,45 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
1s39_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
19 20 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
18.1570 17.1460 19.1100 C 0 0 0 0 0
|
| 6 |
+
16.8480 16.7120 18.7390 C 0 0 0 0 0
|
| 7 |
+
15.8400 16.5470 19.7200 C 0 0 0 0 0
|
| 8 |
+
16.1130 16.8130 21.1020 C 0 0 0 0 0
|
| 9 |
+
15.0980 16.6460 22.0520 N 0 0 0 0 0
|
| 10 |
+
15.3240 16.8840 23.3250 C 0 0 0 0 0
|
| 11 |
+
14.3360 16.7300 24.3030 N 0 0 0 0 0
|
| 12 |
+
16.6160 17.3270 23.8100 N 0 0 0 0 0
|
| 13 |
+
17.7220 17.5250 22.8910 C 0 0 0 0 0
|
| 14 |
+
18.8180 17.9050 23.3400 O 0 0 0 0 0
|
| 15 |
+
17.4410 17.2520 21.4730 C 0 0 0 0 0
|
| 16 |
+
18.4480 17.4130 20.4680 C 0 0 0 0 0
|
| 17 |
+
18.9283 17.2709 18.3500 H 0 0 0 0 0
|
| 18 |
+
16.6229 16.5061 17.6925 H 0 0 0 0 0
|
| 19 |
+
14.8460 16.2142 19.4211 H 0 0 0 0 0
|
| 20 |
+
13.4000 16.4228 24.0385 H 0 0 0 0 0
|
| 21 |
+
14.5515 16.9249 25.2807 H 0 0 0 0 0
|
| 22 |
+
16.7493 17.5012 24.8061 H 0 0 0 0 0
|
| 23 |
+
19.4470 17.7440 20.7518 H 0 0 0 0 0
|
| 24 |
+
1 2 4 0 0 0
|
| 25 |
+
1 12 4 0 0 0
|
| 26 |
+
2 3 4 0 0 0
|
| 27 |
+
3 4 4 0 0 0
|
| 28 |
+
4 5 1 0 0 0
|
| 29 |
+
4 11 4 0 0 0
|
| 30 |
+
5 6 2 0 0 0
|
| 31 |
+
6 7 1 0 0 0
|
| 32 |
+
6 8 1 0 0 0
|
| 33 |
+
8 9 1 0 0 0
|
| 34 |
+
9 10 2 0 0 0
|
| 35 |
+
9 11 1 0 0 0
|
| 36 |
+
11 12 4 0 0 0
|
| 37 |
+
1 13 1 0 0 0
|
| 38 |
+
2 14 1 0 0 0
|
| 39 |
+
3 15 1 0 0 0
|
| 40 |
+
7 16 1 0 0 0
|
| 41 |
+
7 17 1 0 0 0
|
| 42 |
+
8 18 1 0 0 0
|
| 43 |
+
12 19 1 0 0 0
|
| 44 |
+
M END
|
| 45 |
+
$$$$
|
1s39/1s39_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1s39/1s39_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tkz/1tkz_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tkz/1tkz_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tmn/1tmn_ligand.mol2
ADDED
|
@@ -0,0 +1,152 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:44 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
1tmn_ligand
|
| 7 |
+
67 69 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 CA 51.6340 18.0880 -5.7220 C.3 1 0ZN 0.0340
|
| 14 |
+
2 CB1 50.3130 18.1120 -6.5120 C.3 1 0ZN 0.0122
|
| 15 |
+
3 CG 49.8520 16.6610 -6.7000 C.3 1 0ZN -0.0125
|
| 16 |
+
4 CD 48.5260 16.4110 -7.4500 C.ar 1 0ZN -0.0427
|
| 17 |
+
5 CE1 48.5000 16.3550 -8.8380 C.ar 1 0ZN -0.0603
|
| 18 |
+
6 CE2 47.3940 16.1190 -6.7300 C.ar 1 0ZN -0.0603
|
| 19 |
+
7 CZ1 47.3130 16.0460 -9.5300 C.ar 1 0ZN -0.0686
|
| 20 |
+
8 CZ2 46.1950 15.8210 -7.4020 C.ar 1 0ZN -0.0686
|
| 21 |
+
9 CH 46.1420 15.7920 -8.8100 C.ar 1 0ZN -0.0687
|
| 22 |
+
10 CB2 52.5090 19.0800 -6.4520 C.2 1 0ZN 0.0847
|
| 23 |
+
11 OG1 53.3270 18.7000 -7.3160 O.co2 1 0ZN -0.5643
|
| 24 |
+
12 OG2 52.3300 20.2880 -6.2750 O.co2 1 0ZN -0.5643
|
| 25 |
+
13 N 51.5380 18.2350 -4.2180 N.4 1 0ZN 0.2599
|
| 26 |
+
14 CA 52.8370 18.1030 -3.5130 C.3 1 0ZN 0.0686
|
| 27 |
+
15 C 53.6810 16.8680 -3.8590 C.2 1 0ZN 0.2264
|
| 28 |
+
16 O 54.9390 16.9380 -3.9590 O.2 1 0ZN -0.3908
|
| 29 |
+
17 CB 52.5980 18.0910 -2.0020 C.3 1 0ZN 0.0103
|
| 30 |
+
18 CG 53.9410 18.2290 -1.3100 C.3 1 0ZN -0.0394
|
| 31 |
+
19 CD1 54.6280 19.5270 -1.7280 C.3 1 0ZN -0.0623
|
| 32 |
+
20 CD2 53.6860 18.1710 0.1900 C.3 1 0ZN -0.0623
|
| 33 |
+
21 N 52.9520 15.7650 -3.9830 N.am 1 0ZN -0.2657
|
| 34 |
+
22 CA 53.5300 14.4480 -4.2980 C.3 1 0ZN 0.0987
|
| 35 |
+
23 C 52.6430 13.5310 -5.1330 C.2 1 0ZN 0.0613
|
| 36 |
+
24 O 51.5720 14.0270 -5.6050 O.co2 1 0ZN -0.5665
|
| 37 |
+
25 CB 54.1010 13.7350 -3.0370 C.3 1 0ZN -0.0013
|
| 38 |
+
26 CG 52.9430 13.2580 -2.1640 C.2 1 0ZN -0.0424
|
| 39 |
+
27 CD1 51.8320 13.9080 -1.8230 C.2 1 0ZN 0.0166
|
| 40 |
+
28 CD2 52.7980 11.9770 -1.6420 C.ar 1 0ZN -0.0214
|
| 41 |
+
29 NE1 50.8920 12.9890 -1.3140 N.pl3 1 0ZN -0.2891
|
| 42 |
+
30 CE2 51.4420 11.8400 -1.2860 C.ar 1 0ZN 0.0603
|
| 43 |
+
31 CE3 53.7230 10.9460 -1.4800 C.ar 1 0ZN -0.0747
|
| 44 |
+
32 CZ2 50.9040 10.6380 -0.8550 C.ar 1 0ZN -0.0443
|
| 45 |
+
33 CZ3 53.2130 9.7410 -0.9640 C.ar 1 0ZN -0.0792
|
| 46 |
+
34 CH2 51.8310 9.5840 -0.6900 C.ar 1 0ZN -0.0768
|
| 47 |
+
35 OXT 53.1420 12.4690 -5.6520 O.co2 1 0ZN -0.5665
|
| 48 |
+
36 H1 52.0803 17.0940 -5.8730 H 1 0ZN 0.1027
|
| 49 |
+
37 H2 50.4721 18.5840 -7.4928 H 1 0ZN 0.0361
|
| 50 |
+
38 H3 49.5526 18.6765 -5.9524 H 1 0ZN 0.0361
|
| 51 |
+
39 H4 49.7491 16.2185 -5.6982 H 1 0ZN 0.0429
|
| 52 |
+
40 H5 50.6443 16.1356 -7.2533 H 1 0ZN 0.0429
|
| 53 |
+
41 H6 49.4076 16.5522 -9.3970 H 1 0ZN 0.0557
|
| 54 |
+
42 H7 47.4243 16.1181 -5.6464 H 1 0ZN 0.0557
|
| 55 |
+
43 H8 47.3074 16.0054 -10.6132 H 1 0ZN 0.0599
|
| 56 |
+
44 H9 45.2992 15.6107 -6.8290 H 1 0ZN 0.0599
|
| 57 |
+
45 H10 45.2122 15.5771 -9.3242 H 1 0ZN 0.0559
|
| 58 |
+
46 H11 51.1572 19.1454 -4.0125 H 1 0ZN 0.2052
|
| 59 |
+
47 H12 50.9148 17.5236 -3.8695 H 1 0ZN 0.2052
|
| 60 |
+
48 H13 53.4338 18.9906 -3.7699 H 1 0ZN 0.1099
|
| 61 |
+
49 H14 52.1227 17.1438 -1.7074 H 1 0ZN 0.0348
|
| 62 |
+
50 H15 51.9461 18.9313 -1.7212 H 1 0ZN 0.0348
|
| 63 |
+
51 H16 54.5872 17.3863 -1.5967 H 1 0ZN 0.0299
|
| 64 |
+
52 H17 55.5986 19.6092 -1.2169 H 1 0ZN 0.0232
|
| 65 |
+
53 H18 53.9945 20.3827 -1.4516 H 1 0ZN 0.0232
|
| 66 |
+
54 H19 54.7860 19.5242 -2.8166 H 1 0ZN 0.0232
|
| 67 |
+
55 H20 53.1915 17.2211 0.4414 H 1 0ZN 0.0232
|
| 68 |
+
56 H21 53.0390 19.0104 0.4847 H 1 0ZN 0.0232
|
| 69 |
+
57 H22 54.6432 18.2395 0.7276 H 1 0ZN 0.0232
|
| 70 |
+
58 H23 51.9623 15.8321 -3.8563 H 1 0ZN 0.1878
|
| 71 |
+
59 H24 54.3998 14.6627 -4.9362 H 1 0ZN 0.0741
|
| 72 |
+
60 H25 54.7258 14.4387 -2.4674 H 1 0ZN 0.0390
|
| 73 |
+
61 H26 54.7090 12.8719 -3.3458 H 1 0ZN 0.0390
|
| 74 |
+
62 H27 51.6743 14.9810 -1.9218 H 1 0ZN 0.0795
|
| 75 |
+
63 H28 49.9303 13.2078 -1.0171 H 1 0ZN 0.2216
|
| 76 |
+
64 H29 54.7696 11.0658 -1.7357 H 1 0ZN 0.0540
|
| 77 |
+
65 H30 49.8452 10.5146 -0.6580 H 1 0ZN 0.0541
|
| 78 |
+
66 H31 53.8899 8.9163 -0.7721 H 1 0ZN 0.0510
|
| 79 |
+
67 H32 51.4727 8.6220 -0.3418 H 1 0ZN 0.0530
|
| 80 |
+
@<TRIPOS>BOND
|
| 81 |
+
1 13 14 1
|
| 82 |
+
2 14 17 1
|
| 83 |
+
3 14 15 1
|
| 84 |
+
4 15 16 2
|
| 85 |
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5 17 18 1
|
| 86 |
+
6 18 19 1
|
| 87 |
+
7 18 20 1
|
| 88 |
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8 21 22 1
|
| 89 |
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9 22 25 1
|
| 90 |
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10 22 23 1
|
| 91 |
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11 23 24 ar
|
| 92 |
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12 23 35 ar
|
| 93 |
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13 25 26 1
|
| 94 |
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14 26 27 2
|
| 95 |
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15 26 28 1
|
| 96 |
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16 28 31 ar
|
| 97 |
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17 28 30 ar
|
| 98 |
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18 30 32 ar
|
| 99 |
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19 30 29 1
|
| 100 |
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20 27 29 1
|
| 101 |
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21 32 34 ar
|
| 102 |
+
22 33 34 ar
|
| 103 |
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23 31 33 ar
|
| 104 |
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24 15 21 am
|
| 105 |
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25 1 2 1
|
| 106 |
+
26 1 10 1
|
| 107 |
+
27 1 13 1
|
| 108 |
+
28 2 3 1
|
| 109 |
+
29 3 4 1
|
| 110 |
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30 4 5 ar
|
| 111 |
+
31 4 6 ar
|
| 112 |
+
32 5 7 ar
|
| 113 |
+
33 6 8 ar
|
| 114 |
+
34 7 9 ar
|
| 115 |
+
35 8 9 ar
|
| 116 |
+
36 10 11 ar
|
| 117 |
+
37 10 12 ar
|
| 118 |
+
38 1 36 1
|
| 119 |
+
39 2 37 1
|
| 120 |
+
40 2 38 1
|
| 121 |
+
41 3 39 1
|
| 122 |
+
42 3 40 1
|
| 123 |
+
43 5 41 1
|
| 124 |
+
44 6 42 1
|
| 125 |
+
45 7 43 1
|
| 126 |
+
46 8 44 1
|
| 127 |
+
47 9 45 1
|
| 128 |
+
48 13 46 1
|
| 129 |
+
49 13 47 1
|
| 130 |
+
50 14 48 1
|
| 131 |
+
51 17 49 1
|
| 132 |
+
52 17 50 1
|
| 133 |
+
53 18 51 1
|
| 134 |
+
54 19 52 1
|
| 135 |
+
55 19 53 1
|
| 136 |
+
56 19 54 1
|
| 137 |
+
57 20 55 1
|
| 138 |
+
58 20 56 1
|
| 139 |
+
59 20 57 1
|
| 140 |
+
60 21 58 1
|
| 141 |
+
61 22 59 1
|
| 142 |
+
62 25 60 1
|
| 143 |
+
63 25 61 1
|
| 144 |
+
64 27 62 1
|
| 145 |
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65 29 63 1
|
| 146 |
+
66 31 64 1
|
| 147 |
+
67 32 65 1
|
| 148 |
+
68 33 66 1
|
| 149 |
+
69 34 67 1
|
| 150 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 151 |
+
1 0ZN 1
|
| 152 |
+
|
1tmn/1tmn_ligand.sdf
ADDED
|
@@ -0,0 +1,144 @@
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|
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|
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|
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|
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|
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|
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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 |
+
1tmn_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
68 70 0 0 0 0 0 0 0 0999 V2000
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| 5 |
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48.5000 16.3550 -8.8380 C 0 0 0 0 0
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47.3940 16.1190 -6.7300 C 0 0 0 0 0
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47.3130 16.0460 -9.5300 C 0 0 0 0 0
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46.1950 15.8210 -7.4020 C 0 0 0 0 0
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52.5090 19.0800 -6.4520 C 0 0 0 0 0
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51.5380 18.2350 -4.2180 N 0 3 0 0 0
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54.9390 16.9380 -3.9590 O 0 0 0 0 0
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52.5980 18.0910 -2.0020 C 0 0 0 0 0
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54.6280 19.5270 -1.7280 C 0 0 0 0 0
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53.6860 18.1710 0.1900 C 0 0 0 0 0
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52.9520 15.7650 -3.9830 N 0 0 0 0 0
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53.5300 14.4480 -4.2980 C 0 0 0 0 0
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52.6430 13.5310 -5.1330 C 0 0 0 0 0
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51.5720 14.0270 -5.6050 O 0 0 0 0 0
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54.1010 13.7350 -3.0370 C 0 0 0 0 0
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52.9430 13.2580 -2.1640 C 0 0 0 0 0
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51.8320 13.9080 -1.8230 C 0 0 0 0 0
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52.7980 11.9770 -1.6420 C 0 0 0 0 0
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50.8920 12.9890 -1.3140 N 0 0 0 0 0
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53.7230 10.9460 -1.4800 C 0 0 0 0 0
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50.9040 10.6380 -0.8550 C 0 0 0 0 0
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53.2130 9.7410 -0.9640 C 0 0 0 0 0
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49.6905 16.2769 -5.6928 H 0 0 0 0 0
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50.6222 16.1906 -7.3113 H 0 0 0 0 0
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47.4245 16.1181 -5.6404 H 0 0 0 0 0
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47.3074 16.0052 -10.6192 H 0 0 0 0 0
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51.1852 19.1730 -4.0281 H 0 0 0 0 0
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53.4109 18.9643 -3.8550 H 0 0 0 0 0
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52.1172 17.1588 -1.7056 H 0 0 0 0 0
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51.9436 18.9155 -1.7191 H 0 0 0 0 0
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54.7839 19.5230 -2.8068 H 0 0 0 0 0
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53.9992 20.3740 -1.4536 H 0 0 0 0 0
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55.5895 19.6073 -1.2209 H 0 0 0 0 0
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53.0221 18.9867 0.4762 H 0 0 0 0 0
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53.2216 17.2175 0.4417 H 0 0 0 0 0
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54.6324 18.2674 0.7221 H 0 0 0 0 0
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51.9425 15.8335 -3.8537 H 0 0 0 0 0
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53.8936 8.9118 -0.7711 H 0 0 0 0 0
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|
| 124 |
+
17 50 1 0 0 0
|
| 125 |
+
17 51 1 0 0 0
|
| 126 |
+
18 52 1 0 0 0
|
| 127 |
+
19 53 1 0 0 0
|
| 128 |
+
19 54 1 0 0 0
|
| 129 |
+
19 55 1 0 0 0
|
| 130 |
+
20 56 1 0 0 0
|
| 131 |
+
20 57 1 0 0 0
|
| 132 |
+
20 58 1 0 0 0
|
| 133 |
+
21 59 1 0 0 0
|
| 134 |
+
22 60 1 0 0 0
|
| 135 |
+
25 61 1 0 0 0
|
| 136 |
+
25 62 1 0 0 0
|
| 137 |
+
27 63 1 0 0 0
|
| 138 |
+
31 64 1 0 0 0
|
| 139 |
+
32 65 1 0 0 0
|
| 140 |
+
33 66 1 0 0 0
|
| 141 |
+
34 67 1 0 0 0
|
| 142 |
+
35 68 1 0 0 0
|
| 143 |
+
M END
|
| 144 |
+
$$$$
|
1tmn/1tmn_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1tmn/1tmn_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y2e/1y2e_ligand.mol2
ADDED
|
@@ -0,0 +1,89 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
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|
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|
|
|
|
|
|
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|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1y2e_ligand
|
| 7 |
+
36 37 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O19 15.8030 6.2830 9.2350 O.2 1 5DE -0.3809
|
| 14 |
+
2 C15 14.7570 6.1880 9.8330 C.2 1 5DE 0.2319
|
| 15 |
+
3 O16 13.5730 6.1710 9.2210 O.3 1 5DE -0.2845
|
| 16 |
+
4 C17 13.5660 6.1920 7.7790 C.3 1 5DE 0.0720
|
| 17 |
+
5 C18 12.1200 6.1870 7.2560 C.3 1 5DE -0.0373
|
| 18 |
+
6 C7 14.7650 6.0150 11.3240 C.2 1 5DE 0.0795
|
| 19 |
+
7 C8 15.8680 5.8750 12.1690 C.2 1 5DE 0.0156
|
| 20 |
+
8 N10 15.4380 5.7210 13.4260 N.2 1 5DE -0.2238
|
| 21 |
+
9 C9 17.3540 5.8900 11.8430 C.3 1 5DE -0.0277
|
| 22 |
+
10 C5 13.6560 5.9230 12.1670 C.2 1 5DE 0.1014
|
| 23 |
+
11 C6 12.1890 6.0150 11.7690 C.3 1 5DE 0.0053
|
| 24 |
+
12 N4 14.1120 5.7550 13.4150 N.pl3 1 5DE -0.1688
|
| 25 |
+
13 C3 13.3590 5.5870 14.5120 C.ar 1 5DE 0.0970
|
| 26 |
+
14 C2 13.0510 6.6300 15.4060 C.ar 1 5DE -0.0372
|
| 27 |
+
15 C1 12.2660 6.3540 16.5370 C.ar 1 5DE -0.0481
|
| 28 |
+
16 C11 12.8850 4.2850 14.7510 C.ar 1 5DE -0.0372
|
| 29 |
+
17 C12 12.0930 4.0190 15.8650 C.ar 1 5DE -0.0481
|
| 30 |
+
18 C13 11.7790 5.0400 16.7580 C.ar 1 5DE 0.0288
|
| 31 |
+
19 N14 11.0150 4.7430 17.8250 N.pl3 1 5DE -0.3404
|
| 32 |
+
20 H1 14.0927 5.3039 7.3999 H 1 5DE 0.0608
|
| 33 |
+
21 H2 14.0770 7.0999 7.4261 H 1 5DE 0.0608
|
| 34 |
+
22 H3 12.1279 6.2031 6.1561 H 1 5DE 0.0255
|
| 35 |
+
23 H4 11.5910 7.0752 7.6319 H 1 5DE 0.0255
|
| 36 |
+
24 H5 11.6067 5.2791 7.6057 H 1 5DE 0.0255
|
| 37 |
+
25 H6 17.9336 5.7497 12.7673 H 1 5DE 0.0384
|
| 38 |
+
26 H7 17.6196 6.8550 11.3867 H 1 5DE 0.0384
|
| 39 |
+
27 H8 17.5833 5.0762 11.1394 H 1 5DE 0.0384
|
| 40 |
+
28 H9 12.1124 6.1522 10.6803 H 1 5DE 0.0461
|
| 41 |
+
29 H10 11.7234 6.8706 12.2800 H 1 5DE 0.0461
|
| 42 |
+
30 H11 11.6716 5.0887 12.0591 H 1 5DE 0.0461
|
| 43 |
+
31 H12 13.4156 7.6344 15.2234 H 1 5DE 0.0552
|
| 44 |
+
32 H13 12.0322 7.1445 17.2409 H 1 5DE 0.0501
|
| 45 |
+
33 H14 13.1373 3.4846 14.0649 H 1 5DE 0.0552
|
| 46 |
+
34 H15 11.7204 3.0157 16.0372 H 1 5DE 0.0501
|
| 47 |
+
35 H16 10.7673 5.4788 18.5018 H 1 5DE 0.1700
|
| 48 |
+
36 H17 10.6779 3.7798 17.9650 H 1 5DE 0.1700
|
| 49 |
+
@<TRIPOS>BOND
|
| 50 |
+
1 1 2 2
|
| 51 |
+
2 2 3 1
|
| 52 |
+
3 2 6 1
|
| 53 |
+
4 3 4 1
|
| 54 |
+
5 4 5 1
|
| 55 |
+
6 6 7 1
|
| 56 |
+
7 6 10 2
|
| 57 |
+
8 7 8 2
|
| 58 |
+
9 7 9 1
|
| 59 |
+
10 8 12 1
|
| 60 |
+
11 10 11 1
|
| 61 |
+
12 10 12 1
|
| 62 |
+
13 12 13 1
|
| 63 |
+
14 13 14 ar
|
| 64 |
+
15 13 16 ar
|
| 65 |
+
16 14 15 ar
|
| 66 |
+
17 15 18 ar
|
| 67 |
+
18 16 17 ar
|
| 68 |
+
19 17 18 ar
|
| 69 |
+
20 18 19 1
|
| 70 |
+
21 4 20 1
|
| 71 |
+
22 4 21 1
|
| 72 |
+
23 5 22 1
|
| 73 |
+
24 5 23 1
|
| 74 |
+
25 5 24 1
|
| 75 |
+
26 9 25 1
|
| 76 |
+
27 9 26 1
|
| 77 |
+
28 9 27 1
|
| 78 |
+
29 11 28 1
|
| 79 |
+
30 11 29 1
|
| 80 |
+
31 11 30 1
|
| 81 |
+
32 14 31 1
|
| 82 |
+
33 15 32 1
|
| 83 |
+
34 16 33 1
|
| 84 |
+
35 17 34 1
|
| 85 |
+
36 19 35 1
|
| 86 |
+
37 19 36 1
|
| 87 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 88 |
+
1 5DE 1
|
| 89 |
+
|
1y2e/1y2e_ligand.sdf
ADDED
|
@@ -0,0 +1,79 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
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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 |
+
1y2e_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
36 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
15.8030 6.2830 9.2350 O 0 0 0 0 0
|
| 6 |
+
14.7570 6.1880 9.8330 C 0 0 0 0 0
|
| 7 |
+
13.5730 6.1710 9.2210 O 0 0 0 0 0
|
| 8 |
+
13.5660 6.1920 7.7790 C 0 0 0 0 0
|
| 9 |
+
12.1200 6.1870 7.2560 C 0 0 0 0 0
|
| 10 |
+
14.7650 6.0150 11.3240 C 0 0 0 0 0
|
| 11 |
+
15.8680 5.8750 12.1690 C 0 0 0 0 0
|
| 12 |
+
15.4380 5.7210 13.4260 N 0 0 0 0 0
|
| 13 |
+
17.3540 5.8900 11.8430 C 0 0 0 0 0
|
| 14 |
+
13.6560 5.9230 12.1670 C 0 0 0 0 0
|
| 15 |
+
12.1890 6.0150 11.7690 C 0 0 0 0 0
|
| 16 |
+
14.1120 5.7550 13.4150 N 0 0 0 0 0
|
| 17 |
+
13.3590 5.5870 14.5120 C 0 0 0 0 0
|
| 18 |
+
13.0510 6.6300 15.4060 C 0 0 0 0 0
|
| 19 |
+
12.2660 6.3540 16.5370 C 0 0 0 0 0
|
| 20 |
+
12.8850 4.2850 14.7510 C 0 0 0 0 0
|
| 21 |
+
12.0930 4.0190 15.8650 C 0 0 0 0 0
|
| 22 |
+
11.7790 5.0400 16.7580 C 0 0 0 0 0
|
| 23 |
+
11.0150 4.7430 17.8250 N 0 0 0 0 0
|
| 24 |
+
14.0837 5.3081 7.4064 H 0 0 0 0 0
|
| 25 |
+
14.0680 7.0953 7.4325 H 0 0 0 0 0
|
| 26 |
+
11.6125 5.2870 7.6032 H 0 0 0 0 0
|
| 27 |
+
11.5970 7.0675 7.6292 H 0 0 0 0 0
|
| 28 |
+
12.1291 6.2030 6.1662 H 0 0 0 0 0
|
| 29 |
+
17.5799 5.0832 11.1457 H 0 0 0 0 0
|
| 30 |
+
17.6158 6.8466 11.3909 H 0 0 0 0 0
|
| 31 |
+
17.9272 5.7509 12.7596 H 0 0 0 0 0
|
| 32 |
+
11.9991 6.9842 11.3079 H 0 0 0 0 0
|
| 33 |
+
11.9560 5.2215 11.0589 H 0 0 0 0 0
|
| 34 |
+
11.5655 5.9049 12.6563 H 0 0 0 0 0
|
| 35 |
+
13.4176 7.6399 15.2224 H 0 0 0 0 0
|
| 36 |
+
12.0309 7.1489 17.2448 H 0 0 0 0 0
|
| 37 |
+
13.1387 3.4802 14.0611 H 0 0 0 0 0
|
| 38 |
+
11.7184 3.0101 16.0381 H 0 0 0 0 0
|
| 39 |
+
10.7735 5.4707 18.4977 H 0 0 0 0 0
|
| 40 |
+
10.6774 3.7902 17.9611 H 0 0 0 0 0
|
| 41 |
+
1 2 2 0 0 0
|
| 42 |
+
2 3 1 0 0 0
|
| 43 |
+
2 6 1 0 0 0
|
| 44 |
+
3 4 1 0 0 0
|
| 45 |
+
4 5 1 0 0 0
|
| 46 |
+
6 7 4 0 0 0
|
| 47 |
+
6 10 4 0 0 0
|
| 48 |
+
7 8 4 0 0 0
|
| 49 |
+
7 9 1 0 0 0
|
| 50 |
+
8 12 4 0 0 0
|
| 51 |
+
10 11 1 0 0 0
|
| 52 |
+
10 12 4 0 0 0
|
| 53 |
+
12 13 1 0 0 0
|
| 54 |
+
13 14 4 0 0 0
|
| 55 |
+
13 16 4 0 0 0
|
| 56 |
+
14 15 4 0 0 0
|
| 57 |
+
15 18 4 0 0 0
|
| 58 |
+
16 17 4 0 0 0
|
| 59 |
+
17 18 4 0 0 0
|
| 60 |
+
18 19 1 0 0 0
|
| 61 |
+
4 20 1 0 0 0
|
| 62 |
+
4 21 1 0 0 0
|
| 63 |
+
5 22 1 0 0 0
|
| 64 |
+
5 23 1 0 0 0
|
| 65 |
+
5 24 1 0 0 0
|
| 66 |
+
9 25 1 0 0 0
|
| 67 |
+
9 26 1 0 0 0
|
| 68 |
+
9 27 1 0 0 0
|
| 69 |
+
11 28 1 0 0 0
|
| 70 |
+
11 29 1 0 0 0
|
| 71 |
+
11 30 1 0 0 0
|
| 72 |
+
14 31 1 0 0 0
|
| 73 |
+
15 32 1 0 0 0
|
| 74 |
+
16 33 1 0 0 0
|
| 75 |
+
17 34 1 0 0 0
|
| 76 |
+
19 35 1 0 0 0
|
| 77 |
+
19 36 1 0 0 0
|
| 78 |
+
M END
|
| 79 |
+
$$$$
|
1y2e/1y2e_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1y2e/1y2e_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zhl/1zhl_ligand.mol2
ADDED
|
@@ -0,0 +1,425 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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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 |
+
1zhl_ligand
|
| 7 |
+
203 206 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 N 12.1400 14.6630 19.1710 N.4 1 LEU 0.2379
|
| 14 |
+
2 CA 13.2640 14.2460 18.2880 C.3 1 LEU 0.0654
|
| 15 |
+
3 C 14.5840 14.5420 18.9860 C.2 1 LEU 0.2292
|
| 16 |
+
4 O 14.7870 15.6430 19.4850 O.2 1 LEU -0.3905
|
| 17 |
+
5 CB 13.2190 15.0190 16.9670 C.3 1 LEU 0.0102
|
| 18 |
+
6 CG 14.2620 14.6090 15.9230 C.3 1 LEU -0.0394
|
| 19 |
+
7 CD1 13.8050 13.3420 15.2120 C.3 1 LEU -0.0623
|
| 20 |
+
8 CD2 14.4480 15.7360 14.9210 C.3 1 LEU -0.0623
|
| 21 |
+
9 N 15.4950 13.5590 19.0340 N.am 1 PRO -0.2471
|
| 22 |
+
10 CA 16.7980 13.7510 19.6810 C.3 1 PRO 0.1339
|
| 23 |
+
11 C 17.7100 14.5960 18.7970 C.2 1 PRO 0.2041
|
| 24 |
+
12 O 17.3760 14.8660 17.6410 O.2 1 PRO -0.3944
|
| 25 |
+
13 CB 17.3090 12.3240 19.8470 C.3 1 PRO -0.0104
|
| 26 |
+
14 CG 16.7520 11.6370 18.6230 C.3 1 PRO -0.0281
|
| 27 |
+
15 CD 15.3340 12.1690 18.5680 C.3 1 PRO 0.0371
|
| 28 |
+
16 N 18.8490 15.0200 19.3390 N.am 1 GLU -0.2636
|
| 29 |
+
17 CA 19.7800 15.8300 18.5620 C.3 1 GLU 0.1327
|
| 30 |
+
18 C 20.2340 15.0530 17.3360 C.2 1 GLU 0.2065
|
| 31 |
+
19 O 20.7440 13.9390 17.4490 O.2 1 GLU -0.3942
|
| 32 |
+
20 CB 21.0140 16.2010 19.3880 C.3 1 GLU -0.0008
|
| 33 |
+
21 CG 21.8840 17.2590 18.7020 C.3 1 GLU 0.0044
|
| 34 |
+
22 CD 23.3240 17.2580 19.1740 C.2 1 GLU 0.0350
|
| 35 |
+
23 OE1 23.6070 16.7140 20.2610 O.co2 1 GLU -0.5690
|
| 36 |
+
24 OE2 24.1800 17.8150 18.4520 O.co2 1 GLU -0.5690
|
| 37 |
+
25 N 20.0530 15.6310 16.1420 N.am 1 PRO -0.2498
|
| 38 |
+
26 CA 20.4620 14.9570 14.9080 C.3 1 PRO 0.1338
|
| 39 |
+
27 C 21.9800 14.9000 14.7830 C.2 1 PRO 0.2041
|
| 40 |
+
28 O 22.6920 15.6700 15.4210 O.2 1 PRO -0.3944
|
| 41 |
+
29 CB 19.8430 15.8280 13.8160 C.3 1 PRO -0.0104
|
| 42 |
+
30 CG 18.6620 16.4500 14.4950 C.3 1 PRO -0.0281
|
| 43 |
+
31 CD 19.2320 16.8120 15.8400 C.3 1 PRO 0.0369
|
| 44 |
+
32 N 22.4700 13.9820 13.9590 N.am 1 LEU -0.2637
|
| 45 |
+
33 CA 23.9010 13.8540 13.7470 C.3 1 LEU 0.1314
|
| 46 |
+
34 C 24.3750 15.0720 12.9650 C.2 1 LEU 0.2064
|
| 47 |
+
35 O 23.6550 15.5910 12.1090 O.2 1 LEU -0.3942
|
| 48 |
+
36 CB 24.2080 12.5760 12.9650 C.3 1 LEU -0.0101
|
| 49 |
+
37 CG 23.7840 11.2660 13.6370 C.3 1 LEU -0.0425
|
| 50 |
+
38 CD1 24.0080 10.1030 12.6830 C.3 1 LEU -0.0625
|
| 51 |
+
39 CD2 24.5690 11.0690 14.9270 C.3 1 LEU -0.0625
|
| 52 |
+
40 N 25.5800 15.5680 13.2710 N.am 1 PRO -0.2498
|
| 53 |
+
41 CA 26.0920 16.7350 12.5500 C.3 1 PRO 0.1338
|
| 54 |
+
42 C 26.5030 16.3520 11.1310 C.2 1 PRO 0.2041
|
| 55 |
+
43 O 26.5390 15.1720 10.7890 O.2 1 PRO -0.3944
|
| 56 |
+
44 CB 27.2700 17.1790 13.4140 C.3 1 PRO -0.0104
|
| 57 |
+
45 CG 27.7770 15.8880 13.9650 C.3 1 PRO -0.0281
|
| 58 |
+
46 CD 26.5040 15.1610 14.3440 C.3 1 PRO 0.0369
|
| 59 |
+
47 N 26.8090 17.3470 10.3070 N.am 1 GLN -0.2636
|
| 60 |
+
48 CA 27.2050 17.0840 8.9280 C.3 1 GLN 0.1330
|
| 61 |
+
49 C 28.5000 16.2860 8.8460 C.2 1 GLN 0.2038
|
| 62 |
+
50 O 28.6310 15.3820 8.0190 O.2 1 GLN -0.3944
|
| 63 |
+
51 CB 27.3560 18.3980 8.1590 C.3 1 GLN 0.0045
|
| 64 |
+
52 CG 26.0580 19.1750 8.0090 C.3 1 GLN 0.0412
|
| 65 |
+
53 CD 24.9810 18.3820 7.2880 C.2 1 GLN 0.1737
|
| 66 |
+
54 OE1 24.5590 17.3200 7.7480 O.2 1 GLN -0.3973
|
| 67 |
+
55 NE2 24.5340 18.8950 6.1470 N.am 1 GLN -0.3009
|
| 68 |
+
56 N 29.4530 16.6230 9.7070 N.am 1 GLY -0.2664
|
| 69 |
+
57 CA 30.7250 15.9250 9.7150 C.3 1 GLY 0.1201
|
| 70 |
+
58 C 30.7250 14.7270 10.6440 C.2 1 GLY 0.2007
|
| 71 |
+
59 O 29.7690 13.9550 10.6800 O.2 1 GLY -0.3947
|
| 72 |
+
60 N 31.8040 14.5720 11.4020 N.am 1 GLN -0.2638
|
| 73 |
+
61 CA 31.9280 13.4560 12.3310 C.3 1 GLN 0.1330
|
| 74 |
+
62 C 31.3740 13.8370 13.6990 C.2 1 GLN 0.2040
|
| 75 |
+
63 O 31.6740 14.9140 14.2090 O.2 1 GLN -0.3944
|
| 76 |
+
64 CB 33.4020 13.0650 12.4710 C.3 1 GLN 0.0045
|
| 77 |
+
65 CG 33.6580 11.8440 13.3380 C.3 1 GLN 0.0412
|
| 78 |
+
66 CD 33.1580 10.5640 12.6990 C.2 1 GLN 0.1737
|
| 79 |
+
67 OE1 31.9610 10.4000 12.4630 O.2 1 GLN -0.3973
|
| 80 |
+
68 NE2 34.0770 9.6480 12.4130 N.am 1 GLN -0.3009
|
| 81 |
+
69 N 30.5570 12.9640 14.2840 N.am 1 LEU -0.2637
|
| 82 |
+
70 CA 30.0100 13.2320 15.6150 C.3 1 LEU 0.1312
|
| 83 |
+
71 C 31.2130 13.3090 16.5500 C.2 1 LEU 0.2040
|
| 84 |
+
72 O 32.0080 12.3700 16.6250 O.2 1 LEU -0.3944
|
| 85 |
+
73 CB 29.0760 12.1010 16.0550 C.3 1 LEU -0.0101
|
| 86 |
+
74 CG 28.5010 12.2170 17.4720 C.3 1 LEU -0.0425
|
| 87 |
+
75 CD1 27.7250 13.5210 17.6080 C.3 1 LEU -0.0625
|
| 88 |
+
76 CD2 27.5990 11.0270 17.7600 C.3 1 LEU -0.0625
|
| 89 |
+
77 N 31.3510 14.4220 17.2610 N.am 1 THR -0.2613
|
| 90 |
+
78 CA 32.4910 14.6040 18.1530 C.3 1 THR 0.1565
|
| 91 |
+
79 C 32.3650 13.8480 19.4700 C.2 1 THR 0.2065
|
| 92 |
+
80 O 31.4250 14.0590 20.2330 O.2 1 THR -0.3943
|
| 93 |
+
81 CB 32.7090 16.0910 18.4780 C.3 1 THR 0.0924
|
| 94 |
+
82 OG1 32.5780 16.8660 17.2810 O.3 1 THR -0.3874
|
| 95 |
+
83 CG2 34.1000 16.3080 19.0580 C.3 1 THR -0.0346
|
| 96 |
+
84 N 33.3220 12.9650 19.7310 N.am 1 ALA -0.2639
|
| 97 |
+
85 CA 33.3190 12.2000 20.9700 C.3 1 ALA 0.1282
|
| 98 |
+
86 C 33.8310 13.0790 22.1010 C.2 1 ALA 0.2032
|
| 99 |
+
87 O 34.2820 14.2020 21.8720 O.2 1 ALA -0.3944
|
| 100 |
+
88 CB 34.2060 10.9640 20.8280 C.3 1 ALA -0.0244
|
| 101 |
+
89 N 33.7490 12.5760 23.3270 N.am 1 TYR -0.2679
|
| 102 |
+
90 CA 34.2440 13.3250 24.4770 C.3 1 TYR 0.1025
|
| 103 |
+
91 C 35.7730 13.3160 24.4390 C.2 1 TYR 0.0619
|
| 104 |
+
92 O 36.3320 12.5330 23.6420 O.co2 1 TYR -0.5665
|
| 105 |
+
93 CB 33.7720 12.6770 25.7810 C.3 1 TYR 0.0108
|
| 106 |
+
94 CG 32.3080 12.8750 26.1080 C.ar 1 TYR -0.0499
|
| 107 |
+
95 CD1 31.3150 12.6250 25.1610 C.ar 1 TYR -0.0686
|
| 108 |
+
96 CD2 31.9140 13.2640 27.3870 C.ar 1 TYR -0.0686
|
| 109 |
+
97 CE1 29.9660 12.7540 25.4810 C.ar 1 TYR -0.0398
|
| 110 |
+
98 CE2 30.5680 13.3960 27.7170 C.ar 1 TYR -0.0398
|
| 111 |
+
99 CZ 29.6030 13.1380 26.7650 C.ar 1 TYR 0.0805
|
| 112 |
+
100 OH 28.2710 13.2470 27.0970 O.3 1 TYR -0.3376
|
| 113 |
+
101 OXT 36.3940 14.0750 25.2080 O.co2 1 TYR -0.5665
|
| 114 |
+
102 H1 11.2632 14.4690 18.7131 H 1 LEU 0.2015
|
| 115 |
+
103 H2 12.2093 15.6508 19.3593 H 1 LEU 0.2015
|
| 116 |
+
104 H3 12.1865 14.1515 20.0383 H 1 LEU 0.2015
|
| 117 |
+
105 H4 13.1868 13.1679 18.0838 H 1 LEU 0.1098
|
| 118 |
+
106 H5 13.3684 16.0850 17.1937 H 1 LEU 0.0348
|
| 119 |
+
107 H6 12.2225 14.8744 16.5243 H 1 LEU 0.0348
|
| 120 |
+
108 H7 15.2203 14.4130 16.4262 H 1 LEU 0.0299
|
| 121 |
+
109 H8 14.5562 13.0505 14.4632 H 1 LEU 0.0232
|
| 122 |
+
110 H9 12.8428 13.5285 14.7127 H 1 LEU 0.0232
|
| 123 |
+
111 H10 13.6861 12.5319 15.9465 H 1 LEU 0.0232
|
| 124 |
+
112 H11 14.7777 16.6439 15.4474 H 1 LEU 0.0232
|
| 125 |
+
113 H12 13.4939 15.9342 14.4107 H 1 LEU 0.0232
|
| 126 |
+
114 H13 15.2071 15.4459 14.1796 H 1 LEU 0.0232
|
| 127 |
+
115 H14 16.6866 14.2405 20.6598 H 1 PRO 0.0802
|
| 128 |
+
116 H15 16.9226 11.8676 20.7702 H 1 PRO 0.0313
|
| 129 |
+
117 H16 18.4085 12.2932 19.8551 H 1 PRO 0.0313
|
| 130 |
+
118 H17 16.7624 10.5434 18.7411 H 1 PRO 0.0287
|
| 131 |
+
119 H18 17.3161 11.9137 17.7201 H 1 PRO 0.0287
|
| 132 |
+
120 H19 14.9372 12.1372 17.5426 H 1 PRO 0.0524
|
| 133 |
+
121 H20 14.6702 11.6004 19.2359 H 1 PRO 0.0524
|
| 134 |
+
122 H21 19.0679 14.7816 20.2852 H 1 GLU 0.1883
|
| 135 |
+
123 H22 19.2702 16.7511 18.2431 H 1 GLU 0.0801
|
| 136 |
+
124 H23 21.6184 15.2955 19.5452 H 1 GLU 0.0330
|
| 137 |
+
125 H24 20.6823 16.5938 20.3604 H 1 GLU 0.0330
|
| 138 |
+
126 H25 21.4520 18.2499 18.9053 H 1 GLU 0.0433
|
| 139 |
+
127 H26 21.8729 17.0694 17.6185 H 1 GLU 0.0433
|
| 140 |
+
128 H27 20.0576 13.9348 14.8683 H 1 PRO 0.0802
|
| 141 |
+
129 H28 19.5267 15.2172 12.9576 H 1 PRO 0.0313
|
| 142 |
+
130 H29 20.5523 16.5974 13.4771 H 1 PRO 0.0313
|
| 143 |
+
131 H30 17.8329 15.7336 14.5916 H 1 PRO 0.0287
|
| 144 |
+
132 H31 18.3142 17.3427 13.9546 H 1 PRO 0.0287
|
| 145 |
+
133 H32 19.8455 17.7233 15.7836 H 1 PRO 0.0524
|
| 146 |
+
134 H33 18.4377 16.9504 16.5882 H 1 PRO 0.0524
|
| 147 |
+
135 H34 21.8441 13.3690 13.4767 H 1 LEU 0.1883
|
| 148 |
+
136 H35 24.4156 13.8158 14.7185 H 1 LEU 0.0800
|
| 149 |
+
137 H36 25.2947 12.5342 12.7995 H 1 LEU 0.0315
|
| 150 |
+
138 H37 23.6917 12.6408 11.9959 H 1 LEU 0.0315
|
| 151 |
+
139 H38 22.7128 11.3208 13.8811 H 1 LEU 0.0298
|
| 152 |
+
140 H39 23.7022 9.1652 13.1699 H 1 LEU 0.0232
|
| 153 |
+
141 H40 25.0738 10.0472 12.4167 H 1 LEU 0.0232
|
| 154 |
+
142 H41 23.4100 10.2552 11.7724 H 1 LEU 0.0232
|
| 155 |
+
143 H42 24.3905 11.9216 15.5987 H 1 LEU 0.0232
|
| 156 |
+
144 H43 25.6425 11.0024 14.6965 H 1 LEU 0.0232
|
| 157 |
+
145 H44 24.2410 10.1408 15.4177 H 1 LEU 0.0232
|
| 158 |
+
146 H45 25.3328 17.5294 12.4990 H 1 PRO 0.0802
|
| 159 |
+
147 H46 26.9400 17.8517 14.2193 H 1 PRO 0.0313
|
| 160 |
+
148 H47 28.0390 17.6812 12.8087 H 1 PRO 0.0313
|
| 161 |
+
149 H48 28.4142 16.0562 14.8457 H 1 PRO 0.0287
|
| 162 |
+
150 H49 28.3418 15.3277 13.2054 H 1 PRO 0.0287
|
| 163 |
+
151 H50 26.6538 14.0713 14.3489 H 1 PRO 0.0524
|
| 164 |
+
152 H51 26.1381 15.4853 15.3294 H 1 PRO 0.0524
|
| 165 |
+
153 H52 26.7674 18.2903 10.6365 H 1 GLN 0.1883
|
| 166 |
+
154 H53 26.4087 16.4924 8.4528 H 1 GLN 0.0801
|
| 167 |
+
155 H54 27.7411 18.1694 7.1543 H 1 GLN 0.0337
|
| 168 |
+
156 H55 28.0792 19.0313 8.6936 H 1 GLN 0.0337
|
| 169 |
+
157 H56 26.2611 20.0929 7.4379 H 1 GLN 0.0504
|
| 170 |
+
158 H57 25.6887 19.4404 9.0106 H 1 GLN 0.0504
|
| 171 |
+
159 H58 23.8251 18.4175 5.6279 H 1 GLN 0.1814
|
| 172 |
+
160 H59 24.9064 19.7586 5.8072 H 1 GLN 0.1814
|
| 173 |
+
161 H60 29.2923 17.3658 10.3569 H 1 GLY 0.1881
|
| 174 |
+
162 H61 31.5089 16.6243 10.0414 H 1 GLY 0.0763
|
| 175 |
+
163 H62 30.9440 15.5793 8.6939 H 1 GLY 0.0763
|
| 176 |
+
164 H63 32.5485 15.2361 11.3339 H 1 GLN 0.1883
|
| 177 |
+
165 H64 31.3610 12.5986 11.9395 H 1 GLN 0.0801
|
| 178 |
+
166 H65 33.9415 13.9165 12.9114 H 1 GLN 0.0337
|
| 179 |
+
167 H66 33.7986 12.8599 11.4657 H 1 GLN 0.0337
|
| 180 |
+
168 H67 33.1449 11.9813 14.3012 H 1 GLN 0.0504
|
| 181 |
+
169 H68 34.7408 11.7534 13.5090 H 1 GLN 0.0504
|
| 182 |
+
170 H69 33.8063 8.7831 11.9902 H 1 GLN 0.1814
|
| 183 |
+
171 H70 35.0394 9.8235 12.6205 H 1 GLN 0.1814
|
| 184 |
+
172 H71 30.3148 12.1175 13.8099 H 1 LEU 0.1883
|
| 185 |
+
173 H72 29.4594 14.1843 15.6172 H 1 LEU 0.0800
|
| 186 |
+
174 H73 29.6388 11.1577 15.9964 H 1 LEU 0.0315
|
| 187 |
+
175 H74 28.2316 12.0686 15.3508 H 1 LEU 0.0315
|
| 188 |
+
176 H75 29.3292 12.2188 18.1959 H 1 LEU 0.0298
|
| 189 |
+
177 H76 27.3149 13.5992 18.6257 H 1 LEU 0.0232
|
| 190 |
+
178 H77 26.9016 13.5355 16.8788 H 1 LEU 0.0232
|
| 191 |
+
179 H78 28.3982 14.3699 17.4178 H 1 LEU 0.0232
|
| 192 |
+
180 H79 28.1760 10.0962 17.6570 H 1 LEU 0.0232
|
| 193 |
+
181 H80 26.7618 11.0203 17.0465 H 1 LEU 0.0232
|
| 194 |
+
182 H81 27.2068 11.1037 18.7848 H 1 LEU 0.0232
|
| 195 |
+
183 H82 30.6644 15.1450 17.1840 H 1 THR 0.1884
|
| 196 |
+
184 H83 33.3816 14.2271 17.6289 H 1 THR 0.0826
|
| 197 |
+
185 H84 31.9549 16.4159 19.2099 H 1 THR 0.0639
|
| 198 |
+
186 H85 33.2268 16.5814 16.6482 H 1 THR 0.2101
|
| 199 |
+
187 H86 34.2402 17.3752 19.2849 H 1 THR 0.0257
|
| 200 |
+
188 H87 34.8564 15.9861 18.3271 H 1 THR 0.0257
|
| 201 |
+
189 H88 34.2083 15.7196 19.9811 H 1 THR 0.0257
|
| 202 |
+
190 H89 34.0558 12.8233 19.0666 H 1 ALA 0.1883
|
| 203 |
+
191 H90 32.2910 11.8804 21.1957 H 1 ALA 0.0797
|
| 204 |
+
192 H91 34.1955 10.3951 21.7694 H 1 ALA 0.0277
|
| 205 |
+
193 H92 35.2358 11.2760 20.5996 H 1 ALA 0.0277
|
| 206 |
+
194 H93 33.8253 10.3311 20.0129 H 1 ALA 0.0277
|
| 207 |
+
195 H94 33.3429 11.6725 23.4639 H 1 TYR 0.1877
|
| 208 |
+
196 H95 33.8755 14.3603 24.4285 H 1 TYR 0.0747
|
| 209 |
+
197 H96 34.3646 13.1007 26.6051 H 1 TYR 0.0446
|
| 210 |
+
198 H97 33.9614 11.5957 25.7113 H 1 TYR 0.0446
|
| 211 |
+
199 H98 31.5983 12.3251 24.1586 H 1 TYR 0.0530
|
| 212 |
+
200 H99 32.6688 13.4673 28.1380 H 1 TYR 0.0530
|
| 213 |
+
201 H100 29.2057 12.5563 24.7341 H 1 TYR 0.0525
|
| 214 |
+
202 H101 30.2795 13.6999 28.7167 H 1 TYR 0.0525
|
| 215 |
+
203 H102 28.0879 14.1353 27.3795 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 |
+
155 46 152 1
|
| 372 |
+
156 47 153 1
|
| 373 |
+
157 48 154 1
|
| 374 |
+
158 51 155 1
|
| 375 |
+
159 51 156 1
|
| 376 |
+
160 52 157 1
|
| 377 |
+
161 52 158 1
|
| 378 |
+
162 55 159 1
|
| 379 |
+
163 55 160 1
|
| 380 |
+
164 56 161 1
|
| 381 |
+
165 57 162 1
|
| 382 |
+
166 57 163 1
|
| 383 |
+
167 60 164 1
|
| 384 |
+
168 61 165 1
|
| 385 |
+
169 64 166 1
|
| 386 |
+
170 64 167 1
|
| 387 |
+
171 65 168 1
|
| 388 |
+
172 65 169 1
|
| 389 |
+
173 68 170 1
|
| 390 |
+
174 68 171 1
|
| 391 |
+
175 69 172 1
|
| 392 |
+
176 70 173 1
|
| 393 |
+
177 73 174 1
|
| 394 |
+
178 73 175 1
|
| 395 |
+
179 74 176 1
|
| 396 |
+
180 75 177 1
|
| 397 |
+
181 75 178 1
|
| 398 |
+
182 75 179 1
|
| 399 |
+
183 76 180 1
|
| 400 |
+
184 76 181 1
|
| 401 |
+
185 76 182 1
|
| 402 |
+
186 77 183 1
|
| 403 |
+
187 78 184 1
|
| 404 |
+
188 81 185 1
|
| 405 |
+
189 82 186 1
|
| 406 |
+
190 83 187 1
|
| 407 |
+
191 83 188 1
|
| 408 |
+
192 83 189 1
|
| 409 |
+
193 84 190 1
|
| 410 |
+
194 85 191 1
|
| 411 |
+
195 88 192 1
|
| 412 |
+
196 88 193 1
|
| 413 |
+
197 88 194 1
|
| 414 |
+
198 89 195 1
|
| 415 |
+
199 90 196 1
|
| 416 |
+
200 93 197 1
|
| 417 |
+
201 93 198 1
|
| 418 |
+
202 95 199 1
|
| 419 |
+
203 96 200 1
|
| 420 |
+
204 97 201 1
|
| 421 |
+
205 98 202 1
|
| 422 |
+
206 100 203 1
|
| 423 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 424 |
+
1 LEU 1
|
| 425 |
+
|
1zhl/1zhl_ligand.sdf
ADDED
|
@@ -0,0 +1,419 @@
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1zhl_ligand
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205208 0 0 0 0 0 0 0 0999 V2000
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|
| 264 |
+
51 52 1 0 0 0
|
| 265 |
+
52 53 1 0 0 0
|
| 266 |
+
53 54 2 0 0 0
|
| 267 |
+
53 55 1 0 0 0
|
| 268 |
+
56 57 1 0 0 0
|
| 269 |
+
57 58 1 0 0 0
|
| 270 |
+
58 59 2 0 0 0
|
| 271 |
+
58 60 1 0 0 0
|
| 272 |
+
60 61 1 0 0 0
|
| 273 |
+
61 62 1 0 0 0
|
| 274 |
+
61 64 1 0 0 0
|
| 275 |
+
62 63 2 0 0 0
|
| 276 |
+
62 69 1 0 0 0
|
| 277 |
+
64 65 1 0 0 0
|
| 278 |
+
65 66 1 0 0 0
|
| 279 |
+
66 67 2 0 0 0
|
| 280 |
+
66 68 1 0 0 0
|
| 281 |
+
69 70 1 0 0 0
|
| 282 |
+
70 71 1 0 0 0
|
| 283 |
+
70 73 1 0 0 0
|
| 284 |
+
71 72 2 0 0 0
|
| 285 |
+
71 77 1 0 0 0
|
| 286 |
+
73 74 1 0 0 0
|
| 287 |
+
74 75 1 0 0 0
|
| 288 |
+
74 76 1 0 0 0
|
| 289 |
+
77 78 1 0 0 0
|
| 290 |
+
78 79 1 0 0 0
|
| 291 |
+
78 81 1 0 0 0
|
| 292 |
+
79 80 2 0 0 0
|
| 293 |
+
79 84 1 0 0 0
|
| 294 |
+
81 82 1 0 0 0
|
| 295 |
+
81 83 1 0 0 0
|
| 296 |
+
84 85 1 0 0 0
|
| 297 |
+
85 86 1 0 0 0
|
| 298 |
+
85 88 1 0 0 0
|
| 299 |
+
86 87 2 0 0 0
|
| 300 |
+
86 89 1 0 0 0
|
| 301 |
+
89 90 1 0 0 0
|
| 302 |
+
90 91 1 0 0 0
|
| 303 |
+
90 93 1 0 0 0
|
| 304 |
+
91 92 1 0 0 0
|
| 305 |
+
91101 2 0 0 0
|
| 306 |
+
93 94 1 0 0 0
|
| 307 |
+
94 95 4 0 0 0
|
| 308 |
+
94 96 4 0 0 0
|
| 309 |
+
95 97 4 0 0 0
|
| 310 |
+
96 98 4 0 0 0
|
| 311 |
+
97 99 4 0 0 0
|
| 312 |
+
98 99 4 0 0 0
|
| 313 |
+
99100 1 0 0 0
|
| 314 |
+
1102 1 0 0 0
|
| 315 |
+
1103 1 0 0 0
|
| 316 |
+
1104 1 0 0 0
|
| 317 |
+
2105 1 0 0 0
|
| 318 |
+
5106 1 0 0 0
|
| 319 |
+
5107 1 0 0 0
|
| 320 |
+
6108 1 0 0 0
|
| 321 |
+
7109 1 0 0 0
|
| 322 |
+
7110 1 0 0 0
|
| 323 |
+
7111 1 0 0 0
|
| 324 |
+
8112 1 0 0 0
|
| 325 |
+
8113 1 0 0 0
|
| 326 |
+
8114 1 0 0 0
|
| 327 |
+
10115 1 0 0 0
|
| 328 |
+
13116 1 0 0 0
|
| 329 |
+
13117 1 0 0 0
|
| 330 |
+
14118 1 0 0 0
|
| 331 |
+
14119 1 0 0 0
|
| 332 |
+
15120 1 0 0 0
|
| 333 |
+
15121 1 0 0 0
|
| 334 |
+
16122 1 0 0 0
|
| 335 |
+
17123 1 0 0 0
|
| 336 |
+
20124 1 0 0 0
|
| 337 |
+
20125 1 0 0 0
|
| 338 |
+
21126 1 0 0 0
|
| 339 |
+
21127 1 0 0 0
|
| 340 |
+
24128 1 0 0 0
|
| 341 |
+
26129 1 0 0 0
|
| 342 |
+
29130 1 0 0 0
|
| 343 |
+
29131 1 0 0 0
|
| 344 |
+
30132 1 0 0 0
|
| 345 |
+
30133 1 0 0 0
|
| 346 |
+
31134 1 0 0 0
|
| 347 |
+
31135 1 0 0 0
|
| 348 |
+
32136 1 0 0 0
|
| 349 |
+
33137 1 0 0 0
|
| 350 |
+
36138 1 0 0 0
|
| 351 |
+
36139 1 0 0 0
|
| 352 |
+
37140 1 0 0 0
|
| 353 |
+
38141 1 0 0 0
|
| 354 |
+
38142 1 0 0 0
|
| 355 |
+
38143 1 0 0 0
|
| 356 |
+
39144 1 0 0 0
|
| 357 |
+
39145 1 0 0 0
|
| 358 |
+
39146 1 0 0 0
|
| 359 |
+
41147 1 0 0 0
|
| 360 |
+
44148 1 0 0 0
|
| 361 |
+
44149 1 0 0 0
|
| 362 |
+
45150 1 0 0 0
|
| 363 |
+
45151 1 0 0 0
|
| 364 |
+
46152 1 0 0 0
|
| 365 |
+
46153 1 0 0 0
|
| 366 |
+
47154 1 0 0 0
|
| 367 |
+
48155 1 0 0 0
|
| 368 |
+
51156 1 0 0 0
|
| 369 |
+
51157 1 0 0 0
|
| 370 |
+
52158 1 0 0 0
|
| 371 |
+
52159 1 0 0 0
|
| 372 |
+
55160 1 0 0 0
|
| 373 |
+
55161 1 0 0 0
|
| 374 |
+
56162 1 0 0 0
|
| 375 |
+
57163 1 0 0 0
|
| 376 |
+
57164 1 0 0 0
|
| 377 |
+
60165 1 0 0 0
|
| 378 |
+
61166 1 0 0 0
|
| 379 |
+
64167 1 0 0 0
|
| 380 |
+
64168 1 0 0 0
|
| 381 |
+
65169 1 0 0 0
|
| 382 |
+
65170 1 0 0 0
|
| 383 |
+
68171 1 0 0 0
|
| 384 |
+
68172 1 0 0 0
|
| 385 |
+
69173 1 0 0 0
|
| 386 |
+
70174 1 0 0 0
|
| 387 |
+
73175 1 0 0 0
|
| 388 |
+
73176 1 0 0 0
|
| 389 |
+
74177 1 0 0 0
|
| 390 |
+
75178 1 0 0 0
|
| 391 |
+
75179 1 0 0 0
|
| 392 |
+
75180 1 0 0 0
|
| 393 |
+
76181 1 0 0 0
|
| 394 |
+
76182 1 0 0 0
|
| 395 |
+
76183 1 0 0 0
|
| 396 |
+
77184 1 0 0 0
|
| 397 |
+
78185 1 0 0 0
|
| 398 |
+
81186 1 0 0 0
|
| 399 |
+
82187 1 0 0 0
|
| 400 |
+
83188 1 0 0 0
|
| 401 |
+
83189 1 0 0 0
|
| 402 |
+
83190 1 0 0 0
|
| 403 |
+
84191 1 0 0 0
|
| 404 |
+
85192 1 0 0 0
|
| 405 |
+
88193 1 0 0 0
|
| 406 |
+
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 |
+
$$$$
|
1zhl/1zhl_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
1zhl/1zhl_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|
2c6c/2c6c_ligand.mol2
ADDED
|
@@ -0,0 +1,84 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
###
|
| 2 |
+
### Created by X-TOOL on Mon Sep 10 21:12:54 2018
|
| 3 |
+
###
|
| 4 |
+
|
| 5 |
+
@<TRIPOS>MOLECULE
|
| 6 |
+
2c6c_ligand
|
| 7 |
+
34 34 1 0 0
|
| 8 |
+
SMALL
|
| 9 |
+
GAST_HUCK
|
| 10 |
+
|
| 11 |
+
|
| 12 |
+
@<TRIPOS>ATOM
|
| 13 |
+
1 O5 14.0420 48.9140 41.2050 O.co2 1 24I -0.5690
|
| 14 |
+
2 C14 14.0850 47.7170 40.9600 C.2 1 24I 0.0349
|
| 15 |
+
3 O6 13.0780 47.2080 40.2340 O.co2 1 24I -0.5690
|
| 16 |
+
4 C13 15.2400 46.9010 41.5370 C.3 1 24I 0.0020
|
| 17 |
+
5 C12 14.9530 45.4160 41.6760 C.3 1 24I -0.0255
|
| 18 |
+
6 C10 16.1400 44.6590 42.2360 C.3 1 24I 0.0292
|
| 19 |
+
7 C9 17.2850 44.8080 41.2410 C.2 1 24I 0.0395
|
| 20 |
+
8 O4 17.2860 43.9800 40.2220 O.co2 1 24I -0.5687
|
| 21 |
+
9 O3 18.1420 45.6770 41.3440 O.co2 1 24I -0.5687
|
| 22 |
+
10 C7 16.4890 45.1770 43.6500 C.3 1 24I 0.0296
|
| 23 |
+
11 P1 17.7180 44.2040 44.5120 P.3 1 24I -0.0019
|
| 24 |
+
12 O1 17.0020 43.6120 45.7800 O.co2 1 24I -0.6175
|
| 25 |
+
13 O2 18.3300 43.0560 43.5460 O.co2 1 24I -0.6175
|
| 26 |
+
14 C6 18.9990 45.4030 44.9180 C.3 1 24I 0.0480
|
| 27 |
+
15 C8 20.1740 44.9130 45.6410 C.ar 1 24I -0.0232
|
| 28 |
+
16 C5 21.3520 44.5990 44.9640 C.ar 1 24I -0.0559
|
| 29 |
+
17 C3 22.4320 44.1360 45.7290 C.ar 1 24I -0.0575
|
| 30 |
+
18 C4 20.0810 44.8150 47.0150 C.ar 1 24I -0.0559
|
| 31 |
+
19 C2 21.1360 44.3460 47.8040 C.ar 1 24I -0.0575
|
| 32 |
+
20 C1 22.3290 44.0220 47.1370 C.ar 1 24I 0.0023
|
| 33 |
+
21 I 23.9280 43.3670 48.4000 I 1 24I -0.0552
|
| 34 |
+
22 H1 15.4783 47.2998 42.5341 H 1 24I 0.0432
|
| 35 |
+
23 H2 16.1107 47.0224 40.8758 H 1 24I 0.0432
|
| 36 |
+
24 H3 14.7067 45.0075 40.6848 H 1 24I 0.0304
|
| 37 |
+
25 H4 14.0953 45.2816 42.3515 H 1 24I 0.0304
|
| 38 |
+
26 H5 15.8829 43.5926 42.3181 H 1 24I 0.0482
|
| 39 |
+
27 H6 15.5685 45.1798 44.2521 H 1 24I 0.0487
|
| 40 |
+
28 H7 16.8686 46.2051 43.5556 H 1 24I 0.0487
|
| 41 |
+
29 H8 18.5346 46.1862 45.5351 H 1 24I 0.0633
|
| 42 |
+
30 H9 19.3520 45.8418 43.9731 H 1 24I 0.0633
|
| 43 |
+
31 H10 21.4297 44.7086 43.8884 H 1 24I 0.0564
|
| 44 |
+
32 H11 23.3578 43.8617 45.2364 H 1 24I 0.0627
|
| 45 |
+
33 H12 19.1577 45.1120 47.4992 H 1 24I 0.0564
|
| 46 |
+
34 H13 21.0379 44.2377 48.8781 H 1 24I 0.0627
|
| 47 |
+
@<TRIPOS>BOND
|
| 48 |
+
1 1 2 ar
|
| 49 |
+
2 2 3 ar
|
| 50 |
+
3 2 4 1
|
| 51 |
+
4 4 5 1
|
| 52 |
+
5 5 6 1
|
| 53 |
+
6 6 7 1
|
| 54 |
+
7 6 10 1
|
| 55 |
+
8 7 8 ar
|
| 56 |
+
9 7 9 ar
|
| 57 |
+
10 10 11 1
|
| 58 |
+
11 11 12 ar
|
| 59 |
+
12 11 13 ar
|
| 60 |
+
13 11 14 1
|
| 61 |
+
14 14 15 1
|
| 62 |
+
15 15 16 ar
|
| 63 |
+
16 15 18 ar
|
| 64 |
+
17 16 17 ar
|
| 65 |
+
18 17 20 ar
|
| 66 |
+
19 18 19 ar
|
| 67 |
+
20 19 20 ar
|
| 68 |
+
21 20 21 1
|
| 69 |
+
22 4 22 1
|
| 70 |
+
23 4 23 1
|
| 71 |
+
24 5 24 1
|
| 72 |
+
25 5 25 1
|
| 73 |
+
26 6 26 1
|
| 74 |
+
27 10 27 1
|
| 75 |
+
28 10 28 1
|
| 76 |
+
29 14 29 1
|
| 77 |
+
30 14 30 1
|
| 78 |
+
31 16 31 1
|
| 79 |
+
32 17 32 1
|
| 80 |
+
33 18 33 1
|
| 81 |
+
34 19 34 1
|
| 82 |
+
@<TRIPOS>SUBSTRUCTURE
|
| 83 |
+
1 24I 1
|
| 84 |
+
|
2c6c/2c6c_ligand.sdf
ADDED
|
@@ -0,0 +1,80 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
2c6c_ligand
|
| 2 |
+
-I-interpret-
|
| 3 |
+
|
| 4 |
+
37 37 0 0 0 0 0 0 0 0999 V2000
|
| 5 |
+
14.0420 48.9140 41.2050 O 0 0 0 0 0
|
| 6 |
+
14.0850 47.7170 40.9600 C 0 0 0 0 0
|
| 7 |
+
13.0780 47.2080 40.2340 O 0 0 0 0 0
|
| 8 |
+
15.2400 46.9010 41.5370 C 0 0 0 0 0
|
| 9 |
+
14.9530 45.4160 41.6760 C 0 0 0 0 0
|
| 10 |
+
16.1400 44.6590 42.2360 C 0 0 0 0 0
|
| 11 |
+
17.2850 44.8080 41.2410 C 0 0 0 0 0
|
| 12 |
+
17.2860 43.9800 40.2220 O 0 0 0 0 0
|
| 13 |
+
18.1420 45.6770 41.3440 O 0 0 0 0 0
|
| 14 |
+
16.4890 45.1770 43.6500 C 0 0 0 0 0
|
| 15 |
+
17.7180 44.2040 44.5120 P 0 0 0 0 0
|
| 16 |
+
17.0020 43.6120 45.7800 O 0 0 0 0 0
|
| 17 |
+
18.3300 43.0560 43.5460 O 0 0 0 0 0
|
| 18 |
+
18.9990 45.4030 44.9180 C 0 0 0 0 0
|
| 19 |
+
20.1740 44.9130 45.6410 C 0 0 0 0 0
|
| 20 |
+
21.3520 44.5990 44.9640 C 0 0 0 0 0
|
| 21 |
+
22.4320 44.1360 45.7290 C 0 0 0 0 0
|
| 22 |
+
20.0810 44.8150 47.0150 C 0 0 0 0 0
|
| 23 |
+
21.1360 44.3460 47.8040 C 0 0 0 0 0
|
| 24 |
+
22.3290 44.0220 47.1370 C 0 0 0 0 0
|
| 25 |
+
23.9280 43.3670 48.4000 I 0 0 0 0 0
|
| 26 |
+
13.2202 46.2671 40.1071 H 0 0 0 0 0
|
| 27 |
+
15.4325 47.2842 42.5391 H 0 0 0 0 0
|
| 28 |
+
16.0778 47.0011 40.8469 H 0 0 0 0 0
|
| 29 |
+
14.7306 45.0175 40.6861 H 0 0 0 0 0
|
| 30 |
+
14.1155 45.2934 42.3628 H 0 0 0 0 0
|
| 31 |
+
15.9199 43.5985 42.3584 H 0 0 0 0 0
|
| 32 |
+
16.5482 43.3714 40.3049 H 0 0 0 0 0
|
| 33 |
+
15.5743 45.1330 44.2412 H 0 0 0 0 0
|
| 34 |
+
16.9009 46.1791 43.5306 H 0 0 0 0 0
|
| 35 |
+
18.7544 43.4683 42.7900 H 0 0 0 0 0
|
| 36 |
+
18.5255 46.1268 45.5814 H 0 0 0 0 0
|
| 37 |
+
19.3730 45.7697 43.9621 H 0 0 0 0 0
|
| 38 |
+
21.4302 44.7092 43.8824 H 0 0 0 0 0
|
| 39 |
+
23.3630 43.8602 45.2337 H 0 0 0 0 0
|
| 40 |
+
19.1526 45.1137 47.5019 H 0 0 0 0 0
|
| 41 |
+
21.0374 44.2371 48.8841 H 0 0 0 0 0
|
| 42 |
+
1 2 2 0 0 0
|
| 43 |
+
2 3 1 0 0 0
|
| 44 |
+
2 4 1 0 0 0
|
| 45 |
+
4 5 1 0 0 0
|
| 46 |
+
5 6 1 0 0 0
|
| 47 |
+
6 7 1 0 0 0
|
| 48 |
+
6 10 1 0 0 0
|
| 49 |
+
7 8 1 0 0 0
|
| 50 |
+
7 9 2 0 0 0
|
| 51 |
+
10 11 1 0 0 0
|
| 52 |
+
11 12 2 0 0 0
|
| 53 |
+
11 13 1 0 0 0
|
| 54 |
+
11 14 1 0 0 0
|
| 55 |
+
14 15 1 0 0 0
|
| 56 |
+
15 16 4 0 0 0
|
| 57 |
+
15 18 4 0 0 0
|
| 58 |
+
16 17 4 0 0 0
|
| 59 |
+
17 20 4 0 0 0
|
| 60 |
+
18 19 4 0 0 0
|
| 61 |
+
19 20 4 0 0 0
|
| 62 |
+
20 21 1 0 0 0
|
| 63 |
+
3 22 1 0 0 0
|
| 64 |
+
4 23 1 0 0 0
|
| 65 |
+
4 24 1 0 0 0
|
| 66 |
+
5 25 1 0 0 0
|
| 67 |
+
5 26 1 0 0 0
|
| 68 |
+
6 27 1 0 0 0
|
| 69 |
+
8 28 1 0 0 0
|
| 70 |
+
10 29 1 0 0 0
|
| 71 |
+
10 30 1 0 0 0
|
| 72 |
+
13 31 1 0 0 0
|
| 73 |
+
14 32 1 0 0 0
|
| 74 |
+
14 33 1 0 0 0
|
| 75 |
+
16 34 1 0 0 0
|
| 76 |
+
17 35 1 0 0 0
|
| 77 |
+
18 36 1 0 0 0
|
| 78 |
+
19 37 1 0 0 0
|
| 79 |
+
M END
|
| 80 |
+
$$$$
|
2c6c/2c6c_protein_esmfold_aligned_tr_fix.pdb
ADDED
|
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See raw diff
|
|
|
2c6c/2c6c_protein_processed_fix.pdb
ADDED
|
The diff for this file is too large to render.
See raw diff
|
|
|