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linbc20 commited on
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1 Parent(s): d81da19

Add batch 150

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  1. 1a30/1a30_ligand.mol2 +113 -0
  2. 1a30/1a30_ligand.sdf +109 -0
  3. 1a30/1a30_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1a30/1a30_protein_processed_fix.pdb +0 -0
  5. 1b5i/1b5i_ligand.mol2 +137 -0
  6. 1b5i/1b5i_ligand.sdf +129 -0
  7. 1b5i/1b5i_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1b5i/1b5i_protein_processed_fix.pdb +0 -0
  9. 1bl6/1bl6_ligand.mol2 +95 -0
  10. 1bl6/1bl6_ligand.sdf +85 -0
  11. 1bl6/1bl6_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1bl6/1bl6_protein_processed_fix.pdb +0 -0
  13. 1e6s/1e6s_ligand.mol2 +66 -0
  14. 1e6s/1e6s_ligand.sdf +56 -0
  15. 1e6s/1e6s_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1e6s/1e6s_protein_processed_fix.pdb +0 -0
  17. 1h1b/1h1b_ligand.mol2 +138 -0
  18. 1h1b/1h1b_ligand.sdf +128 -0
  19. 1h1b/1h1b_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1h1b/1h1b_protein_processed_fix.pdb +0 -0
  21. 1h1r/1h1r_protein_esmfold_aligned_tr_fix.pdb +0 -0
  22. 1h1r/1h1r_protein_processed_fix.pdb +0 -0
  23. 1hvj/1hvj_ligand.mol2 +249 -0
  24. 1hvj/1hvj_ligand.sdf +239 -0
  25. 1hvj/1hvj_protein_esmfold_aligned_tr_fix.pdb +0 -0
  26. 1hvj/1hvj_protein_processed_fix.pdb +0 -0
  27. 1hxk/1hxk_ligand.mol2 +66 -0
  28. 1hxk/1hxk_ligand.sdf +56 -0
  29. 1hxk/1hxk_protein_esmfold_aligned_tr_fix.pdb +0 -0
  30. 1hxk/1hxk_protein_processed_fix.pdb +0 -0
  31. 1l0a/1l0a_ligand.mol2 +597 -0
  32. 1l0a/1l0a_ligand.sdf +595 -0
  33. 1l0a/1l0a_protein_esmfold_aligned_tr_fix.pdb +0 -0
  34. 1l0a/1l0a_protein_processed_fix.pdb +0 -0
  35. 1mqg/1mqg_ligand.mol2 +62 -0
  36. 1mqg/1mqg_ligand.sdf +54 -0
  37. 1mqg/1mqg_protein_esmfold_aligned_tr_fix.pdb +0 -0
  38. 1mqg/1mqg_protein_processed_fix.pdb +0 -0
  39. 1s17/1s17_ligand.mol2 +69 -0
  40. 1s17/1s17_ligand.sdf +59 -0
  41. 1s17/1s17_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 1s17/1s17_protein_processed_fix.pdb +0 -0
  43. 1t2v/1t2v_ligand.mol2 +433 -0
  44. 1t2v/1t2v_ligand.sdf +425 -0
  45. 1t2v/1t2v_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 1t2v/1t2v_protein_processed_fix.pdb +0 -0
  47. 1u65/1u65_ligand.mol2 +186 -0
  48. 1u65/1u65_ligand.sdf +176 -0
  49. 1u65/1u65_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 1u65/1u65_protein_processed_fix.pdb +0 -0
1a30/1a30_ligand.mol2 ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:46 2018
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 1a30_ligand
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+ 49 48 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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+ 1 N 4.8410 27.5760 5.3100 N.4 1 GLU 0.2380
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+ 2 CA 5.7330 26.3940 5.1650 C.3 1 GLU 0.0665
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+ 3 C 7.1740 26.7720 5.5040 C.2 1 GLU 0.2269
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+ 4 O 7.6240 27.8870 5.2180 O.2 1 GLU -0.3907
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+ 5 CB 5.6380 25.8180 3.7500 C.3 1 GLU 0.0194
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+ 6 CG 5.8270 26.8460 2.6520 C.3 1 GLU 0.0075
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+ 7 CD 5.6250 26.2750 1.2620 C.2 1 GLU 0.0351
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+ 8 OE1 4.6630 25.4970 1.0650 O.co2 1 GLU -0.5690
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+ 9 OE2 6.4250 26.6200 0.3630 O.co2 1 GLU -0.5690
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+ 10 N 7.8730 25.8560 6.1630 N.am 1 ASP -0.2595
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+ 11 CA 9.2580 26.0720 6.5600 C.3 1 ASP 0.1424
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+ 12 C 10.1010 24.9180 6.0470 C.2 1 ASP 0.2051
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+ 13 O 10.1820 23.8640 6.6820 O.2 1 ASP -0.3943
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+ 14 CB 9.3460 26.1960 8.0790 C.3 1 ASP 0.0406
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+ 15 CG 8.6490 27.4410 8.5880 C.2 1 ASP 0.0393
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+ 16 OD1 9.2700 28.5180 8.5210 O.co2 1 ASP -0.5688
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+ 17 OD2 7.4740 27.3570 9.0120 O.co2 1 ASP -0.5688
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+ 18 N 10.6860 25.1150 4.8690 N.am 1 LEU -0.2694
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+ 19 CA 11.4980 24.0930 4.2260 C.3 1 LEU 0.0946
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+ 20 C 12.9840 24.3990 4.2680 C.2 1 LEU 0.0601
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+ 21 O 13.7840 23.4420 4.1920 O.co2 1 LEU -0.5666
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+ 22 CB 11.0380 23.9220 2.7850 C.3 1 LEU -0.0156
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+ 23 CG 9.5830 23.4660 2.7700 C.3 1 LEU -0.0431
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+ 24 CD1 8.8190 24.1970 1.7080 C.3 1 LEU -0.0625
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+ 25 CD2 9.5210 21.9550 2.6020 C.3 1 LEU -0.0625
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+ 26 OXT 13.3340 25.5920 4.3780 O.co2 1 LEU -0.5666
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+ 27 H1 3.8947 27.3126 5.0836 H 1 GLU 0.2015
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+ 28 H2 5.1455 28.3055 4.6845 H 1 GLU 0.2015
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+ 29 H3 4.8784 27.9107 6.2601 H 1 GLU 0.2015
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+ 30 H4 5.4024 25.6212 5.8745 H 1 GLU 0.1099
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+ 31 H5 4.6449 25.3608 3.6285 H 1 GLU 0.0363
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+ 32 H6 6.4134 25.0458 3.6380 H 1 GLU 0.0363
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+ 33 H7 6.8488 27.2476 2.7204 H 1 GLU 0.0434
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+ 34 H8 5.1023 27.6592 2.8052 H 1 GLU 0.0434
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+ 35 H9 7.4339 24.9880 6.3949 H 1 ASP 0.1886
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+ 36 H10 9.6222 27.0066 6.1085 H 1 ASP 0.0819
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+ 37 H11 10.4057 26.2377 8.3712 H 1 ASP 0.0478
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+ 38 H12 8.8743 25.3133 8.5353 H 1 ASP 0.0478
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+ 39 H13 10.5637 25.9949 4.4098 H 1 LEU 0.1875
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+ 40 H14 11.3353 23.1452 4.7600 H 1 LEU 0.0726
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+ 41 H15 11.6644 23.1676 2.2866 H 1 LEU 0.0308
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+ 42 H16 11.1276 24.8815 2.2546 H 1 LEU 0.0308
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+ 43 H17 9.1313 23.7168 3.7411 H 1 LEU 0.0297
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+ 44 H18 7.7727 23.8576 1.7097 H 1 LEU 0.0232
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+ 45 H19 9.2693 23.9921 0.7255 H 1 LEU 0.0232
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+ 46 H20 8.8541 25.2779 1.9092 H 1 LEU 0.0232
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+ 47 H21 10.0967 21.4728 3.4058 H 1 LEU 0.0232
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+ 48 H22 9.9482 21.6766 1.6273 H 1 LEU 0.0232
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+ 49 H23 8.4734 21.6232 2.6515 H 1 LEU 0.0232
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+ @<TRIPOS>BOND
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+ 1 3 2 1
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+ 3 2 1 1
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+ 4 5 6 1
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+ @<TRIPOS>SUBSTRUCTURE
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+ 1 GLU 1
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+
1a30/1a30_ligand.sdf ADDED
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+ M END
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+ $$$$
1a30/1a30_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1a30/1a30_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1b5i/1b5i_ligand.mol2 ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:47 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1b5i_ligand
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+ 61 60 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
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+
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+ @<TRIPOS>ATOM
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The diff for this file is too large to render. See raw diff
 
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The diff for this file is too large to render. See raw diff
 
1hvj/1hvj_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ ###
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+ ### Created by X-TOOL on Mon Sep 10 21:12:49 2018
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1hxk/1hxk_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1hxk/1hxk_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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58
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59
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136
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143
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144
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149
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150
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151
+ 139 CG -12.1770 43.9520 12.2110 C.3 1 LYS -0.0446
152
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153
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154
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155
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156
+ 144 H1 -24.4512 32.8358 36.7164 H 1 SER 0.2016
157
+ 145 H2 -24.3356 31.2142 36.9740 H 1 SER 0.2016
158
+ 146 H3 -24.8277 31.7819 35.5094 H 1 SER 0.2016
159
+ 147 H4 -22.7044 32.7777 35.0838 H 1 SER 0.1122
160
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161
+ 149 H6 -20.8639 32.5221 36.6033 H 1 SER 0.0640
162
+ 150 H7 -21.3882 30.4112 37.3943 H 1 SER 0.2099
163
+ 151 H8 -23.7998 30.8872 33.7445 H 1 VAL 0.1885
164
+ 152 H9 -21.6819 28.8398 33.4769 H 1 VAL 0.0803
165
+ 153 H10 -24.6369 28.0144 33.5763 H 1 VAL 0.0343
166
+ 154 H11 -23.6809 25.7195 33.4794 H 1 VAL 0.0234
167
+ 155 H12 -22.0289 26.4169 33.3741 H 1 VAL 0.0234
168
+ 156 H13 -23.2074 26.6949 32.0472 H 1 VAL 0.0234
169
+ 157 H14 -23.8250 28.6135 35.8455 H 1 VAL 0.0234
170
+ 158 H15 -22.4187 27.5170 35.6300 H 1 VAL 0.0234
171
+ 159 H16 -24.0829 26.8432 35.6839 H 1 VAL 0.0234
172
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173
+ 161 H18 -20.5584 30.4819 28.3718 H 1 PRO 0.0313
174
+ 162 H19 -20.4259 28.7319 28.7549 H 1 PRO 0.0313
175
+ 163 H20 -19.9621 31.1210 30.5760 H 1 PRO 0.0287
176
+ 164 H21 -18.8797 29.7247 30.2513 H 1 PRO 0.0287
177
+ 165 H22 -20.3379 28.1951 31.3931 H 1 PRO 0.0524
178
+ 166 H23 -20.4011 29.6614 32.4289 H 1 PRO 0.0524
179
+ 167 H24 -24.0489 30.2431 28.1041 H 1 ILE 0.1883
180
+ 168 H25 -24.8916 27.4276 27.6173 H 1 ILE 0.0803
181
+ 169 H26 -26.0774 30.1099 26.6546 H 1 ILE 0.0345
182
+ 170 H27 -27.8702 29.7303 28.2680 H 1 ILE 0.0267
183
+ 171 H28 -26.2789 29.8158 29.0970 H 1 ILE 0.0267
184
+ 172 H29 -26.5118 28.1963 25.1564 H 1 ILE 0.0235
185
+ 173 H30 -28.0091 28.7554 25.9761 H 1 ILE 0.0235
186
+ 174 H31 -27.1768 27.2678 26.5428 H 1 ILE 0.0235
187
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56
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425
+ $$$$
1t2v/1t2v_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1t2v/1t2v_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1u65/1u65_ligand.mol2 ADDED
@@ -0,0 +1,186 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:52 2018
3
+ ###
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+
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+ @<TRIPOS>MOLECULE
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+ 1u65_ligand
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+ SMALL
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+ GAST_HUCK
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+
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+ @<TRIPOS>ATOM
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1u65/1u65_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1u65/1u65_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff