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THU-ATOM
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PDBbind

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linbc20 commited on
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a386882
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1 Parent(s): 2ff73f7

Add batch 67

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  1. 1cwb/1cwb_ligand.mol2 +414 -0
  2. 1cwb/1cwb_ligand.sdf +404 -0
  3. 1cwb/1cwb_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1cwb/1cwb_protein_processed_fix.pdb +0 -0
  5. 1eef/1eef_ligand.mol2 +131 -0
  6. 1eef/1eef_ligand.sdf +121 -0
  7. 1eef/1eef_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1eef/1eef_protein_processed_fix.pdb +0 -0
  9. 1i7c/1i7c_ligand.mol2 +75 -0
  10. 1i7c/1i7c_ligand.sdf +61 -0
  11. 1i7c/1i7c_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1i7c/1i7c_protein_processed_fix.pdb +0 -0
  13. 1mqj/1mqj_ligand.mol2 +62 -0
  14. 1mqj/1mqj_ligand.sdf +54 -0
  15. 1mqj/1mqj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1mqj/1mqj_protein_processed_fix.pdb +0 -0
  17. 1q4l/1q4l_ligand.mol2 +90 -0
  18. 1q4l/1q4l_ligand.sdf +82 -0
  19. 1q4l/1q4l_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1q4l/1q4l_protein_processed_fix.pdb +0 -0
  21. 1re8/1re8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  22. 1re8/1re8_protein_processed_fix.pdb +0 -0
  23. 1sme/1sme_ligand.mol2 +235 -0
  24. 1sme/1sme_ligand.sdf +227 -0
  25. 1sme/1sme_protein_esmfold_aligned_tr_fix.pdb +0 -0
  26. 1sme/1sme_protein_processed_fix.pdb +0 -0
  27. 1tog/1tog_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1tog/1tog_protein_processed_fix.pdb +0 -0
  29. 1utp/1utp_ligand.mol2 +70 -0
  30. 1utp/1utp_ligand.sdf +60 -0
  31. 1utp/1utp_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1utp/1utp_protein_processed_fix.pdb +0 -0
  33. 2avm/2avm_ligand.mol2 +261 -0
  34. 2avm/2avm_ligand.sdf +249 -0
  35. 2avm/2avm_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 2avm/2avm_protein_processed_fix.pdb +0 -0
  37. 2rk7/2rk7_ligand.mol2 +27 -0
  38. 2rk7/2rk7_ligand.sdf +21 -0
  39. 2rk7/2rk7_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 2rk7/2rk7_protein_processed_fix.pdb +0 -0
  41. 2v3d/2v3d_ligand.mol2 +90 -0
  42. 2v3d/2v3d_ligand.sdf +80 -0
  43. 2v3d/2v3d_protein_esmfold_aligned_tr_fix.pdb +0 -0
  44. 2v3d/2v3d_protein_processed_fix.pdb +0 -0
  45. 2wzx/2wzx_ligand.mol2 +105 -0
  46. 2wzx/2wzx_ligand.sdf +97 -0
  47. 2wzx/2wzx_protein_esmfold_aligned_tr_fix.pdb +0 -0
  48. 2wzx/2wzx_protein_processed_fix.pdb +0 -0
  49. 2ya7/2ya7_ligand.mol2 +102 -0
  50. 2ya7/2ya7_ligand.sdf +92 -0
1cwb/1cwb_ligand.mol2 ADDED
@@ -0,0 +1,414 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:45 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1cwb_ligand
7
+ 199 199 1 0 0
8
+ SMALL
9
+ GAST_HUCK
10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 5.1220 34.7980 19.3920 N.am 1 DMT -0.2503
14
+ 2 CN 4.5670 36.1740 19.5970 C.3 1 DMT 0.0255
15
+ 3 CA 6.3890 34.5780 18.6660 C.3 1 DMT 0.1596
16
+ 4 C 7.6090 35.3420 19.2210 C.2 1 DMT 0.2067
17
+ 5 CB 6.2830 34.8920 17.0760 C.3 1 DMT 0.1020
18
+ 6 CG2 5.2970 33.9650 16.2690 C.3 1 DMT 0.0019
19
+ 7 CD1 5.3840 34.3510 14.7650 C.3 1 DMT -0.0287
20
+ 8 CD2 5.5840 32.4630 16.4790 C.3 1 DMT -0.0557
21
+ 9 CD3 3.7970 34.0850 16.5770 C.3 1 DMT -0.0557
22
+ 10 CE 6.6800 34.0100 14.0310 C.2 1 DMT -0.0983
23
+ 11 CZ 7.4800 34.8280 13.3570 C.2 1 DMT -0.1017
24
+ 12 CH 8.7530 34.2790 12.6830 C.3 1 DMT -0.0486
25
+ 13 O 7.5270 36.1600 20.1580 O.2 1 DMT -0.3943
26
+ 14 OG1 5.9690 36.2780 16.9830 O.3 1 DMT -0.3864
27
+ 15 N 8.8050 35.0230 18.7020 N.am 1 ABA -0.2636
28
+ 16 CA 10.0290 35.6790 19.1480 C.3 1 ABA 0.1309
29
+ 17 C 10.6180 36.5380 18.0180 C.2 1 ABA 0.2059
30
+ 18 O 11.3300 35.9750 17.1700 O.2 1 ABA -0.3942
31
+ 19 CB 11.0480 34.6130 19.5880 C.3 1 ABA -0.0152
32
+ 20 CG 10.4520 33.6590 20.6320 C.3 1 ABA -0.0610
33
+ 21 N 10.3570 37.8560 17.9070 N.am 1 SAR -0.2556
34
+ 22 CA 10.9450 38.6290 16.8180 C.3 1 SAR 0.1227
35
+ 23 C 9.8990 39.3560 15.9620 C.2 1 SAR 0.2032
36
+ 24 O 9.8890 40.5980 15.9950 O.2 1 SAR -0.3945
37
+ 25 CN 9.3140 38.5210 18.7380 C.3 1 SAR 0.0252
38
+ 26 N 9.0480 38.6990 15.1470 N.am 1 MLE -0.2531
39
+ 27 CN 9.2840 37.2430 14.9500 C.3 1 MLE 0.0254
40
+ 28 CA 7.9430 39.3650 14.4400 C.3 1 MLE 0.1336
41
+ 29 CB 7.7970 38.8620 12.9820 C.3 1 MLE -0.0099
42
+ 30 CG 8.3050 39.6570 11.7800 C.3 1 MLE -0.0425
43
+ 31 CD1 7.6760 41.0640 11.7620 C.3 1 MLE -0.0625
44
+ 32 CD2 9.8190 39.7750 11.8650 C.3 1 MLE -0.0625
45
+ 33 C 6.6350 39.0450 15.1830 C.2 1 MLE 0.2041
46
+ 34 O 6.0350 37.9850 14.9380 O.2 1 MLE -0.3944
47
+ 35 N 6.1250 39.8570 16.1140 N.am 1 VAL -0.2635
48
+ 36 CA 4.9110 39.4640 16.8520 C.3 1 VAL 0.1334
49
+ 37 C 3.6460 39.7060 16.0230 C.2 1 VAL 0.2064
50
+ 38 O 3.4890 40.7710 15.4020 O.2 1 VAL -0.3942
51
+ 39 CB 4.7720 40.2170 18.2310 C.3 1 VAL -0.0062
52
+ 40 CG1 5.9450 39.7970 19.0860 C.3 1 VAL -0.0584
53
+ 41 CG2 4.7870 41.7320 18.1040 C.3 1 VAL -0.0584
54
+ 42 N 2.7360 38.7170 15.9500 N.am 1 MLE -0.2529
55
+ 43 CN 2.7830 37.4770 16.8040 C.3 1 MLE 0.0254
56
+ 44 CA 1.5560 38.9350 15.1190 C.3 1 MLE 0.1336
57
+ 45 CB 1.2230 37.6360 14.3730 C.3 1 MLE -0.0099
58
+ 46 CG 1.9630 37.2460 13.0910 C.3 1 MLE -0.0425
59
+ 47 CD1 1.3360 38.0840 12.0000 C.3 1 MLE -0.0625
60
+ 48 CD2 3.4760 37.4950 13.1290 C.3 1 MLE -0.0625
61
+ 49 C 0.3350 39.4240 15.8880 C.2 1 MLE 0.2041
62
+ 50 O 0.2200 39.2860 17.1160 O.2 1 MLE -0.3944
63
+ 51 N -0.5740 40.0900 15.1860 N.am 1 ALA -0.2640
64
+ 52 CA -1.8250 40.5080 15.7910 C.3 1 ALA 0.1282
65
+ 53 C -2.6680 39.3180 16.2690 C.2 1 ALA 0.2036
66
+ 54 O -2.5370 38.1820 15.7890 O.2 1 ALA -0.3944
67
+ 55 CB -2.6460 41.3040 14.7800 C.3 1 ALA -0.0244
68
+ 56 N -3.5690 39.5590 17.2180 N.am 1 DAL -0.2640
69
+ 57 CA -4.4460 38.5050 17.7190 C.3 1 DAL 0.1284
70
+ 58 CB -5.8120 39.0730 18.1450 C.3 1 DAL -0.0244
71
+ 59 C -3.8000 37.8730 18.9370 C.2 1 DAL 0.2059
72
+ 60 O -3.2710 38.6380 19.7550 O.2 1 DAL -0.3942
73
+ 61 N -3.8110 36.5470 19.1700 N.am 1 MLE -0.2529
74
+ 62 CN -4.3980 35.5120 18.2580 C.3 1 MLE 0.0254
75
+ 63 CA -3.1910 36.1030 20.4090 C.3 1 MLE 0.1338
76
+ 64 CB -4.2840 35.5500 21.3130 C.3 1 MLE -0.0099
77
+ 65 CG -5.4510 36.4450 21.6810 C.3 1 MLE -0.0425
78
+ 66 CD1 -6.5030 35.6110 22.3590 C.3 1 MLE -0.0625
79
+ 67 CD2 -4.9630 37.5990 22.5390 C.3 1 MLE -0.0625
80
+ 68 C -2.1020 35.0710 20.1390 C.2 1 MLE 0.2064
81
+ 69 O -2.2910 33.8660 20.4050 O.2 1 MLE -0.3942
82
+ 70 N -0.9610 35.4930 19.5690 N.am 1 MLE -0.2529
83
+ 71 CN -0.6260 36.9310 19.2540 C.3 1 MLE 0.0254
84
+ 72 CA 0.0480 34.4830 19.2720 C.3 1 MLE 0.1338
85
+ 73 CB 0.3930 34.6090 17.7870 C.3 1 MLE -0.0099
86
+ 74 CG -0.7290 34.3730 16.7560 C.3 1 MLE -0.0425
87
+ 75 CD1 -0.1150 34.3710 15.3690 C.3 1 MLE -0.0625
88
+ 76 CD2 -1.4340 33.0360 16.9980 C.3 1 MLE -0.0625
89
+ 77 C 1.2840 34.6000 20.1570 C.2 1 MLE 0.2064
90
+ 78 O 1.4080 35.5920 20.8890 O.2 1 MLE -0.3942
91
+ 79 N 2.2190 33.6340 20.2180 N.am 1 MVA -0.2526
92
+ 80 CN 2.0620 32.3180 19.5260 C.3 1 MVA 0.0254
93
+ 81 CA 3.4080 33.9200 21.0250 C.3 1 MVA 0.1359
94
+ 82 CB 3.3850 32.9630 22.2600 C.3 1 MVA -0.0061
95
+ 83 CG1 4.5190 33.3710 23.1960 C.3 1 MVA -0.0584
96
+ 84 CG2 2.0770 33.0830 23.0770 C.3 1 MVA -0.0584
97
+ 85 C 4.7060 33.8020 20.1950 C.2 1 MVA 0.2067
98
+ 86 O 5.3570 32.7320 20.1980 O.2 1 MVA -0.3942
99
+ 87 H1 5.0101 36.8614 18.8614 H 1 DMT 0.0488
100
+ 88 H2 4.8084 36.5192 20.6131 H 1 DMT 0.0488
101
+ 89 H3 3.4749 36.1521 19.4670 H 1 DMT 0.0488
102
+ 90 H4 6.6110 33.5058 18.7713 H 1 DMT 0.0829
103
+ 91 H5 7.2792 34.7368 16.6361 H 1 DMT 0.0649
104
+ 92 H6 5.2397 35.4391 14.6936 H 1 DMT 0.0394
105
+ 93 H7 4.5631 33.8372 14.2433 H 1 DMT 0.0394
106
+ 94 H8 5.5149 32.2228 17.5502 H 1 DMT 0.0237
107
+ 95 H9 6.5953 32.2285 16.1152 H 1 DMT 0.0237
108
+ 96 H10 4.8464 31.8673 15.9213 H 1 DMT 0.0237
109
+ 97 H11 3.4805 35.1315 16.4563 H 1 DMT 0.0237
110
+ 98 H12 3.6080 33.7618 17.6113 H 1 DMT 0.0237
111
+ 99 H13 3.2282 33.4477 15.8839 H 1 DMT 0.0237
112
+ 100 H14 6.9859 32.9654 14.0648 H 1 DMT 0.0450
113
+ 101 H15 7.2367 35.8867 13.2804 H 1 DMT 0.0447
114
+ 102 H16 9.2827 35.0994 12.1767 H 1 DMT 0.0353
115
+ 103 H17 8.4756 33.5114 11.9455 H 1 DMT 0.0353
116
+ 104 H18 9.4092 33.8345 13.4458 H 1 DMT 0.0353
117
+ 105 H19 6.0049 36.5493 16.0733 H 1 DMT 0.2101
118
+ 106 H20 8.8581 34.3195 17.9933 H 1 ABA 0.1883
119
+ 107 H21 9.7960 36.3287 20.0045 H 1 ABA 0.0800
120
+ 108 H22 11.9248 35.1152 20.0227 H 1 ABA 0.0310
121
+ 109 H23 11.3579 34.0305 18.7079 H 1 ABA 0.0310
122
+ 110 H24 11.2075 32.9136 20.9211 H 1 ABA 0.0232
123
+ 111 H25 9.5772 33.1474 20.2042 H 1 ABA 0.0232
124
+ 112 H26 10.1442 34.2321 21.5190 H 1 ABA 0.0232
125
+ 113 H27 11.5132 37.9451 16.1703 H 1 SAR 0.0765
126
+ 114 H28 11.6266 39.3775 17.2483 H 1 SAR 0.0765
127
+ 115 H29 8.9642 37.8242 19.5140 H 1 SAR 0.0488
128
+ 116 H30 8.4676 38.8134 18.0992 H 1 SAR 0.0488
129
+ 117 H31 9.7403 39.4162 19.2143 H 1 SAR 0.0488
130
+ 118 H32 10.1461 36.9261 15.5553 H 1 MLE 0.0488
131
+ 119 H33 9.4894 37.0453 13.8876 H 1 MLE 0.0488
132
+ 120 H34 8.3910 36.6813 15.2616 H 1 MLE 0.0488
133
+ 121 H35 8.1184 40.4509 14.4343 H 1 MLE 0.0802
134
+ 122 H36 6.7194 38.7155 12.8168 H 1 MLE 0.0315
135
+ 123 H37 8.3096 37.8895 12.9425 H 1 MLE 0.0315
136
+ 124 H38 8.0318 39.1285 10.8548 H 1 MLE 0.0298
137
+ 125 H39 8.0516 41.6224 10.8919 H 1 MLE 0.0232
138
+ 126 H40 7.9460 41.5982 12.6848 H 1 MLE 0.0232
139
+ 127 H41 6.5815 40.9756 11.6964 H 1 MLE 0.0232
140
+ 128 H42 10.2650 38.7695 11.8777 H 1 MLE 0.0232
141
+ 129 H43 10.0940 40.3097 12.7861 H 1 MLE 0.0232
142
+ 130 H44 10.1930 40.3310 10.9927 H 1 MLE 0.0232
143
+ 131 H45 6.5674 40.7321 16.3102 H 1 VAL 0.1883
144
+ 132 H46 4.9846 38.3863 17.0594 H 1 VAL 0.0803
145
+ 133 H47 3.8295 39.9133 18.7100 H 1 VAL 0.0343
146
+ 134 H48 5.8868 40.3015 20.0617 H 1 VAL 0.0234
147
+ 135 H49 6.8832 40.0764 18.5842 H 1 VAL 0.0234
148
+ 136 H50 5.9190 38.7074 19.2346 H 1 VAL 0.0234
149
+ 137 H51 3.9385 42.0563 17.4837 H 1 VAL 0.0234
150
+ 138 H52 5.7285 42.0512 17.6332 H 1 VAL 0.0234
151
+ 139 H53 4.7048 42.1846 19.1032 H 1 VAL 0.0234
152
+ 140 H54 3.7276 37.4554 17.3673 H 1 MLE 0.0488
153
+ 141 H55 2.7189 36.5865 16.1614 H 1 MLE 0.0488
154
+ 142 H56 1.9370 37.4836 17.5070 H 1 MLE 0.0488
155
+ 143 H57 1.8089 39.7070 14.3774 H 1 MLE 0.0802
156
+ 144 H58 0.1557 37.6908 14.1125 H 1 MLE 0.0315
157
+ 145 H59 1.3843 36.8157 15.0879 H 1 MLE 0.0315
158
+ 146 H60 1.7953 36.1776 12.8899 H 1 MLE 0.0298
159
+ 147 H61 1.8206 37.8569 11.0390 H 1 MLE 0.0232
160
+ 148 H62 1.4689 39.1504 12.2346 H 1 MLE 0.0232
161
+ 149 H63 0.2624 37.8544 11.9325 H 1 MLE 0.0232
162
+ 150 H64 3.9283 36.8837 13.9238 H 1 MLE 0.0232
163
+ 151 H65 3.6675 38.5592 13.3311 H 1 MLE 0.0232
164
+ 152 H66 3.9172 37.2206 12.1595 H 1 MLE 0.0232
165
+ 153 H67 -0.3940 40.3067 14.2265 H 1 ALA 0.1883
166
+ 154 H68 -1.5963 41.1481 16.6558 H 1 ALA 0.0797
167
+ 155 H69 -3.5929 41.6185 15.2431 H 1 ALA 0.0277
168
+ 156 H70 -2.8580 40.6747 13.9030 H 1 ALA 0.0277
169
+ 157 H71 -2.0789 42.1925 14.4654 H 1 ALA 0.0277
170
+ 158 H72 -3.6470 40.4815 17.5960 H 1 DAL 0.1883
171
+ 159 H73 -4.5915 37.7477 16.9345 H 1 DAL 0.0797
172
+ 160 H74 -6.4487 38.2567 18.5169 H 1 DAL 0.0277
173
+ 161 H75 -6.2962 39.5508 17.2806 H 1 DAL 0.0277
174
+ 162 H76 -5.6673 39.8172 18.9420 H 1 DAL 0.0277
175
+ 163 H77 -4.8248 36.0041 17.3716 H 1 MLE 0.0488
176
+ 164 H78 -5.1892 34.9620 18.7886 H 1 MLE 0.0488
177
+ 165 H79 -3.6108 34.8106 17.9445 H 1 MLE 0.0488
178
+ 166 H80 -2.7270 36.9684 20.9047 H 1 MLE 0.0802
179
+ 167 H81 -3.8019 35.2448 22.2534 H 1 MLE 0.0315
180
+ 168 H82 -4.7015 34.6648 20.8109 H 1 MLE 0.0315
181
+ 169 H83 -5.8835 36.8638 20.7604 H 1 MLE 0.0298
182
+ 170 H84 -7.3568 36.2486 22.6319 H 1 MLE 0.0232
183
+ 171 H85 -6.0809 35.1553 23.2668 H 1 MLE 0.0232
184
+ 172 H86 -6.8408 34.8192 21.6742 H 1 MLE 0.0232
185
+ 173 H87 -4.1986 38.1673 21.9888 H 1 MLE 0.0232
186
+ 174 H88 -4.5282 37.2057 23.4697 H 1 MLE 0.0232
187
+ 175 H89 -5.8086 38.2600 22.7799 H 1 MLE 0.0232
188
+ 176 H90 -1.4750 37.5740 19.5292 H 1 MLE 0.0488
189
+ 177 H91 -0.4226 37.0329 18.1778 H 1 MLE 0.0488
190
+ 178 H92 0.2637 37.2339 19.8256 H 1 MLE 0.0488
191
+ 179 H93 -0.3917 33.4901 19.4474 H 1 MLE 0.0802
192
+ 180 H94 1.1898 33.8811 17.5743 H 1 MLE 0.0315
193
+ 181 H95 0.7747 35.6280 17.6261 H 1 MLE 0.0315
194
+ 182 H96 -1.4662 35.1859 16.8318 H 1 MLE 0.0298
195
+ 183 H97 -0.9027 34.2036 14.6196 H 1 MLE 0.0232
196
+ 184 H98 0.6331 33.5675 15.3003 H 1 MLE 0.0232
197
+ 185 H99 0.3697 35.3404 15.1812 H 1 MLE 0.0232
198
+ 186 H100 -1.8807 33.0337 18.0032 H 1 MLE 0.0232
199
+ 187 H101 -0.7039 32.2170 16.9193 H 1 MLE 0.0232
200
+ 188 H102 -2.2241 32.8965 16.2454 H 1 MLE 0.0232
201
+ 189 H103 1.1087 32.3037 18.9774 H 1 MVA 0.0488
202
+ 190 H104 2.0684 31.5088 20.2711 H 1 MVA 0.0488
203
+ 191 H105 2.8933 32.1733 18.8203 H 1 MVA 0.0488
204
+ 192 H106 3.3420 34.9557 21.3897 H 1 MVA 0.0804
205
+ 193 H107 3.5169 31.9250 21.9208 H 1 MVA 0.0343
206
+ 194 H108 4.5240 32.7105 24.0756 H 1 MVA 0.0234
207
+ 195 H109 4.3707 34.4117 23.5199 H 1 MVA 0.0234
208
+ 196 H110 5.4798 33.2849 22.6674 H 1 MVA 0.0234
209
+ 197 H111 1.2227 32.7985 22.4452 H 1 MVA 0.0234
210
+ 198 H112 1.9513 34.1214 23.4176 H 1 MVA 0.0234
211
+ 199 H113 2.1267 32.4145 23.9491 H 1 MVA 0.0234
212
+ @<TRIPOS>BOND
213
+ 1 1 2 1
214
+ 2 1 3 1
215
+ 3 1 85 am
216
+ 4 3 4 1
217
+ 5 3 5 1
218
+ 6 4 13 2
219
+ 7 4 15 am
220
+ 8 5 6 1
221
+ 9 5 14 1
222
+ 10 6 7 1
223
+ 11 6 8 1
224
+ 12 6 9 1
225
+ 13 7 10 1
226
+ 14 10 11 2
227
+ 15 11 12 1
228
+ 16 15 16 1
229
+ 17 16 17 1
230
+ 18 16 19 1
231
+ 19 17 18 2
232
+ 20 17 21 am
233
+ 21 19 20 1
234
+ 22 21 22 1
235
+ 23 21 25 1
236
+ 24 22 23 1
237
+ 25 23 24 2
238
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1eef/1eef_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1eef/1eef_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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1q4l/1q4l_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1q4l/1q4l_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1re8/1re8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1re8/1re8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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47
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67
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+ $$$$
1sme/1sme_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1sme/1sme_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tog/1tog_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1tog/1tog_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1utp/1utp_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
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+
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188
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195
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211
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214
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216
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217
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218
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219
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220
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222
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+ M END
249
+ $$$$
2avm/2avm_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2avm/2avm_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2rk7/2rk7_ligand.mol2 ADDED
@@ -0,0 +1,27 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Sun Sep 9 21:50:48 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2rk7_ligand
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10
+
11
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12
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14
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15
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16
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17
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18
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19
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20
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21
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22
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23
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24
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25
+ @<TRIPOS>SUBSTRUCTURE
26
+ 1 NON 1
27
+
2rk7/2rk7_ligand.sdf ADDED
@@ -0,0 +1,21 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2rk7_ligand
2
+ -I-interpret-
3
+
4
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5
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6
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7
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+ M END
21
+ $$$$
2rk7/2rk7_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2rk7/2rk7_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2v3d/2v3d_ligand.mol2 ADDED
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1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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11
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12
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16
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17
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18
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19
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20
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25
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36
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37
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38
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39
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40
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41
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42
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48
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49
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50
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88
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89
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90
+
2v3d/2v3d_ligand.sdf ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2v3d_ligand
2
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3
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4
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The diff for this file is too large to render. See raw diff
 
2v3d/2v3d_protein_processed_fix.pdb ADDED
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2wzx/2wzx_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2wzx/2wzx_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2ya7/2ya7_ligand.mol2 ADDED
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81
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82
+ 16 35 1 0 0 0
83
+ 17 36 1 0 0 0
84
+ 18 37 1 0 0 0
85
+ 18 38 1 0 0 0
86
+ 19 39 1 0 0 0
87
+ 20 40 1 0 0 0
88
+ 22 41 1 0 0 0
89
+ 23 42 1 0 0 0
90
+ 23 43 1 0 0 0
91
+ M END
92
+ $$$$