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Add batch 73

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  2. 1ch8/1ch8_ligand.sdf +99 -0
  3. 1ch8/1ch8_protein_esmfold_aligned_tr_fix.pdb +0 -0
  4. 1ch8/1ch8_protein_processed_fix.pdb +0 -0
  5. 1dva/1dva_ligand.mol2 +591 -0
  6. 1dva/1dva_ligand.sdf +583 -0
  7. 1dva/1dva_protein_esmfold_aligned_tr_fix.pdb +0 -0
  8. 1dva/1dva_protein_processed_fix.pdb +0 -0
  9. 1e72/1e72_ligand.mol2 +68 -0
  10. 1e72/1e72_ligand.sdf +60 -0
  11. 1e72/1e72_protein_esmfold_aligned_tr_fix.pdb +0 -0
  12. 1e72/1e72_protein_processed_fix.pdb +0 -0
  13. 1mn9/1mn9_ligand.mol2 +97 -0
  14. 1mn9/1mn9_ligand.sdf +95 -0
  15. 1mn9/1mn9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  16. 1mn9/1mn9_protein_processed_fix.pdb +0 -0
  17. 1oiq/1oiq_ligand.mol2 +86 -0
  18. 1oiq/1oiq_ligand.sdf +74 -0
  19. 1oiq/1oiq_protein_esmfold_aligned_tr_fix.pdb +0 -0
  20. 1oiq/1oiq_protein_processed_fix.pdb +0 -0
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  23. 1pmn/1pmn_protein_esmfold_aligned_tr_fix.pdb +0 -0
  24. 1pmn/1pmn_protein_processed_fix.pdb +0 -0
  25. 1t7f/1t7f_ligand.mol2 +289 -0
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  27. 1t7f/1t7f_protein_esmfold_aligned_tr_fix.pdb +0 -0
  28. 1t7f/1t7f_protein_processed_fix.pdb +0 -0
  29. 1x11/1x11_ligand.mol2 +424 -0
  30. 1x11/1x11_ligand.sdf +416 -0
  31. 1x11/1x11_protein_esmfold_aligned_tr_fix.pdb +0 -0
  32. 1x11/1x11_protein_processed_fix.pdb +0 -0
  33. 1xp9/1xp9_ligand.mol2 +146 -0
  34. 1xp9/1xp9_ligand.sdf +136 -0
  35. 1xp9/1xp9_protein_esmfold_aligned_tr_fix.pdb +0 -0
  36. 1xp9/1xp9_protein_processed_fix.pdb +0 -0
  37. 2cji/2cji_ligand.mol2 +129 -0
  38. 2cji/2cji_ligand.sdf +119 -0
  39. 2cji/2cji_protein_esmfold_aligned_tr_fix.pdb +0 -0
  40. 2cji/2cji_protein_processed_fix.pdb +0 -0
  41. 2h8h/2h8h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  42. 2h8h/2h8h_protein_processed_fix.pdb +0 -0
  43. 2j7h/2j7h_ligand.mol2 +64 -0
  44. 2j7h/2j7h_ligand.sdf +54 -0
  45. 2j7h/2j7h_protein_esmfold_aligned_tr_fix.pdb +0 -0
  46. 2j7h/2j7h_protein_processed_fix.pdb +0 -0
  47. 2pcu/2pcu_ligand.mol2 +199 -0
  48. 2pcu/2pcu_ligand.sdf +189 -0
  49. 2pcu/2pcu_protein_esmfold_aligned_tr_fix.pdb +0 -0
  50. 2pcu/2pcu_protein_processed_fix.pdb +0 -0
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+ $$$$
1ch8/1ch8_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1ch8/1ch8_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1dva/1dva_ligand.mol2 ADDED
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+ 65 CA 36.4610 4.1420 -5.7020 C.3 1 ASP 0.1423
78
+ 66 C 37.3770 5.3230 -5.5730 C.2 1 ASP 0.2056
79
+ 67 O 37.8480 5.6010 -4.4780 O.2 1 ASP -0.3943
80
+ 68 CB 35.2040 4.4430 -4.9360 C.3 1 ASP 0.0406
81
+ 69 CG 34.5020 5.6290 -5.4870 C.2 1 ASP 0.0393
82
+ 70 OD1 35.0140 6.2220 -6.4700 O.co2 1 ASP -0.5688
83
+ 71 OD2 33.4410 5.9640 -4.9430 O.co2 1 ASP -0.5688
84
+ 72 N 37.5990 6.0440 -6.6610 N.am 1 ARG -0.2636
85
+ 73 CA 38.5230 7.1620 -6.5990 C.3 1 ARG 0.1311
86
+ 74 C 38.0290 8.3620 -5.7980 C.2 1 ARG 0.2040
87
+ 75 O 38.7550 9.3380 -5.5710 O.2 1 ARG -0.3944
88
+ 76 CB 38.9110 7.5420 -8.0150 C.3 1 ARG -0.0092
89
+ 77 CG 39.5750 6.3670 -8.7450 C.3 1 ARG -0.0156
90
+ 78 CD 41.0770 6.2270 -8.4020 C.3 1 ARG 0.0627
91
+ 79 NE 41.3310 6.1320 -6.9630 N.pl3 1 ARG -0.2723
92
+ 80 CZ 42.3080 5.4090 -6.4140 C.cat 1 ARG 0.2882
93
+ 81 NH1 43.1380 4.7080 -7.1770 N.pl3 1 ARG -0.2849
94
+ 82 NH2 42.4570 5.3700 -5.1010 N.pl3 1 ARG -0.2849
95
+ 83 N 36.7960 8.2460 -5.3300 N.am 1 TRP -0.2627
96
+ 84 CA 36.1280 9.2670 -4.5270 C.3 1 TRP 0.1352
97
+ 85 C 36.7920 9.3580 -3.1770 C.2 1 TRP 0.2053
98
+ 86 O 36.7290 10.3750 -2.4860 O.2 1 TRP -0.3942
99
+ 87 CB 34.6850 8.8340 -4.3370 C.3 1 TRP 0.0042
100
+ 88 CG 33.8180 9.6330 -3.4320 C.2 1 TRP -0.0418
101
+ 89 CD1 32.9910 10.6520 -3.8040 C.2 1 TRP 0.0167
102
+ 90 CD2 33.4670 9.3100 -2.0830 C.ar 1 TRP -0.0214
103
+ 91 NE1 32.1320 10.9670 -2.7870 N.pl3 1 TRP -0.2890
104
+ 92 CE2 32.3950 10.1570 -1.7150 C.ar 1 TRP 0.0603
105
+ 93 CE3 33.9370 8.3760 -1.1520 C.ar 1 TRP -0.0747
106
+ 94 CZ2 31.7890 10.1080 -0.4430 C.ar 1 TRP -0.0443
107
+ 95 CZ3 33.3330 8.3250 0.1210 C.ar 1 TRP -0.0792
108
+ 96 CH2 32.2670 9.1870 0.4550 C.ar 1 TRP -0.0768
109
+ 97 N 37.4300 8.2690 -2.8060 N.am 1 TYR -0.2620
110
+ 98 CA 38.0510 8.2140 -1.5280 C.3 1 TYR 0.1390
111
+ 99 C 39.3460 8.9910 -1.5010 C.2 1 TYR 0.2058
112
+ 100 O 40.0780 8.9490 -0.5030 O.2 1 TYR -0.3942
113
+ 101 CB 38.2480 6.7450 -1.1570 C.3 1 TYR 0.0163
114
+ 102 CG 37.0210 6.1630 -0.5160 C.ar 1 TYR -0.0493
115
+ 103 CD1 35.9610 5.7340 -1.2830 C.ar 1 TYR -0.0685
116
+ 104 CD2 36.8750 6.1420 0.8840 C.ar 1 TYR -0.0685
117
+ 105 CE1 34.7980 5.3090 -0.6840 C.ar 1 TYR -0.0398
118
+ 106 CE2 35.7080 5.7150 1.4730 C.ar 1 TYR -0.0398
119
+ 107 CZ 34.6970 5.3100 0.6770 C.ar 1 TYR 0.0805
120
+ 108 OH 33.5580 4.8580 1.2220 O.3 1 TYR -0.3376
121
+ 109 N 39.6340 9.7090 -2.5860 N.am 1 CYS -0.2628
122
+ 110 CA 40.8820 10.4720 -2.6640 C.3 1 CYS 0.1406
123
+ 111 C 40.7130 11.8990 -2.2490 C.2 1 CYS 0.2047
124
+ 112 O 41.6680 12.5520 -1.8680 O.2 1 CYS -0.3944
125
+ 113 CB 41.4620 10.4320 -4.0680 C.3 1 CYS 0.0443
126
+ 114 SG 42.0840 8.7890 -4.5130 S.3 1 CYS -0.0882
127
+ 115 N 39.4890 12.3850 -2.3240 N.am 1 GLN -0.2636
128
+ 116 CA 39.2310 13.7500 -1.9250 C.3 1 GLN 0.1330
129
+ 117 C 39.5610 13.9130 -0.4510 C.2 1 GLN 0.2042
130
+ 118 O 39.7280 15.0230 0.0270 O.2 1 GLN -0.3944
131
+ 119 CB 37.7630 14.1110 -2.1360 C.3 1 GLN 0.0045
132
+ 120 CG 36.9090 13.8150 -0.9160 C.3 1 GLN 0.0412
133
+ 121 CD 35.4380 14.0040 -1.1670 C.2 1 GLN 0.1737
134
+ 122 OE1 34.8800 15.0830 -0.9440 O.2 1 GLN -0.3973
135
+ 123 NE2 34.7910 12.9510 -1.6290 N.am 1 GLN -0.3009
136
+ 124 N 39.6680 12.8240 0.2870 N.am 1 PHE -0.2619
137
+ 125 CA 39.9200 12.9930 1.7000 C.3 1 PHE 0.1404
138
+ 126 C 41.3340 12.7400 2.0870 C.2 1 PHE 0.2060
139
+ 127 O 41.6090 12.5860 3.2640 O.2 1 PHE -0.3942
140
+ 128 CB 39.0150 12.0870 2.5310 C.3 1 PHE 0.0214
141
+ 129 CG 37.6260 11.8950 1.9540 C.ar 1 PHE -0.0386
142
+ 130 CD1 37.3750 10.9220 0.9920 C.ar 1 PHE -0.0601
143
+ 131 CD2 36.5650 12.6560 2.4090 C.ar 1 PHE -0.0601
144
+ 132 CE1 36.1110 10.7140 0.5120 C.ar 1 PHE -0.0686
145
+ 133 CE2 35.2820 12.4470 1.9190 C.ar 1 PHE -0.0686
146
+ 134 CZ 35.0600 11.4760 0.9770 C.ar 1 PHE -0.0687
147
+ 135 N 42.2490 12.7260 1.1240 N.am 1 VAL -0.2633
148
+ 136 CA 43.6460 12.4590 1.4630 C.3 1 VAL 0.1333
149
+ 137 C 44.5600 13.6580 1.5570 C.2 1 VAL 0.2042
150
+ 138 O 44.7880 14.2250 2.6410 O.2 1 VAL -0.3944
151
+ 139 CB 44.3110 11.5350 0.4650 C.3 1 VAL -0.0063
152
+ 140 CG1 45.2630 10.6060 1.2140 C.3 1 VAL -0.0584
153
+ 141 CG2 43.2630 10.7920 -0.3380 C.3 1 VAL -0.0584
154
+ 142 N 45.1200 13.9990 0.4000 N.am 1 GLU -0.2636
155
+ 143 CA 46.0360 15.1120 0.2550 C.3 1 GLU 0.1321
156
+ 144 C 45.1060 16.2920 0.2320 C.2 1 GLU 0.1993
157
+ 145 O 43.9420 16.0590 -0.1750 O.2 1 GLU -0.3947
158
+ 146 CB 46.7780 14.9960 -1.0730 C.3 1 GLU -0.0008
159
+ 147 CG 48.1900 15.5280 -1.0620 C.3 1 GLU 0.0044
160
+ 148 CD 48.7430 15.7440 -2.4720 C.2 1 GLU 0.0350
161
+ 149 OE1 47.9480 15.6340 -3.4360 O.co2 1 GLU -0.5690
162
+ 150 OE2 49.9640 16.0210 -2.6180 O.co2 1 GLU -0.5690
163
+ 151 N 45.5220 17.4020 0.6340 N.am 1 GLY -0.2990
164
+ 152 H1 47.0162 2.8507 4.6700 H 1 ACE 0.0467
165
+ 153 H2 48.4406 3.7604 5.2785 H 1 ACE 0.0467
166
+ 154 H3 48.4660 3.0506 3.6286 H 1 ACE 0.0467
167
+ 155 H4 45.4660 4.0248 4.1886 H 1 ALA 0.1882
168
+ 156 H5 44.4549 6.3638 4.0284 H 1 ALA 0.0797
169
+ 157 H6 45.2750 7.7261 2.1641 H 1 ALA 0.0277
170
+ 158 H7 46.4587 6.4588 1.6959 H 1 ALA 0.0277
171
+ 159 H8 46.6824 7.3764 3.2239 H 1 ALA 0.0277
172
+ 160 H9 42.6432 5.8541 2.5967 H 1 LEU 0.1883
173
+ 161 H10 42.7459 3.1984 1.4543 H 1 LEU 0.0800
174
+ 162 H11 40.3996 3.8029 0.7005 H 1 LEU 0.0315
175
+ 163 H12 40.6504 5.3978 1.4879 H 1 LEU 0.0315
176
+ 164 H13 39.9888 4.5818 3.4569 H 1 LEU 0.0298
177
+ 165 H14 38.9234 2.3614 3.5294 H 1 LEU 0.0232
178
+ 166 H15 39.6929 1.9427 1.9613 H 1 LEU 0.0232
179
+ 167 H16 38.4725 3.2584 2.0400 H 1 LEU 0.0232
180
+ 168 H17 42.2947 3.7647 3.8124 H 1 LEU 0.0232
181
+ 169 H18 41.8684 2.2219 2.9971 H 1 LEU 0.0232
182
+ 170 H19 41.0805 2.6651 4.5494 H 1 LEU 0.0232
183
+ 171 H20 42.9065 6.5076 0.1895 H 1 CYS 0.1884
184
+ 172 H21 42.4321 5.9914 -2.5405 H 1 CYS 0.0808
185
+ 173 H22 44.4336 7.9383 -1.3102 H 1 CYS 0.0432
186
+ 174 H23 42.6736 8.2335 -1.5150 H 1 CYS 0.0432
187
+ 175 H24 45.4095 5.5237 -0.6209 H 1 ASP 0.1884
188
+ 176 H25 47.2356 5.0558 -2.6525 H 1 ASP 0.0819
189
+ 177 H26 48.3069 3.4374 -1.0167 H 1 ASP 0.0478
190
+ 178 H27 46.8693 3.6643 0.0362 H 1 ASP 0.0478
191
+ 179 H28 44.5283 3.0219 -1.7262 H 1 ASP 0.1884
192
+ 180 H29 45.6416 0.6674 -3.0704 H 1 ASP 0.0819
193
+ 181 H30 42.9441 1.1375 -1.7304 H 1 ASP 0.0478
194
+ 182 H31 44.4140 0.4548 -0.9558 H 1 ASP 0.0478
195
+ 183 H32 44.0907 1.6704 -7.0430 H 1 PRO 0.0802
196
+ 184 H33 45.2371 0.2128 -8.4188 H 1 PRO 0.0313
197
+ 185 H34 44.6899 -1.2395 -7.5144 H 1 PRO 0.0313
198
+ 186 H35 46.9511 0.6732 -6.9002 H 1 PRO 0.0287
199
+ 187 H36 46.9009 -1.1182 -6.7778 H 1 PRO 0.0287
200
+ 188 H37 45.7019 -1.0746 -4.7477 H 1 PRO 0.0524
201
+ 189 H38 46.6119 0.4648 -4.5779 H 1 PRO 0.0524
202
+ 190 H39 42.7320 -1.0757 -5.2129 H 1 ARG 0.1883
203
+ 191 H40 40.6687 -1.1790 -7.3188 H 1 ARG 0.0800
204
+ 192 H41 41.6684 -3.2556 -6.2592 H 1 ARG 0.0313
205
+ 193 H42 39.8819 -3.1857 -6.4322 H 1 ARG 0.0313
206
+ 194 H43 39.5919 -3.5536 -4.2832 H 1 ARG 0.0301
207
+ 195 H44 40.6973 -2.2089 -3.8400 H 1 ARG 0.0301
208
+ 196 H45 42.5634 -4.0290 -4.5416 H 1 ARG 0.0689
209
+ 197 H46 41.2487 -5.1641 -4.0836 H 1 ARG 0.0689
210
+ 198 H47 42.2460 -2.9465 -2.2866 H 1 ARG 0.2642
211
+ 199 H48 41.2138 -6.6722 -1.0274 H 1 ARG 0.2615
212
+ 200 H49 41.0973 -6.2790 -2.7637 H 1 ARG 0.2615
213
+ 201 H50 42.3381 -3.4521 -0.0857 H 1 ARG 0.2615
214
+ 202 H51 41.8429 -5.0704 0.4788 H 1 ARG 0.2615
215
+ 203 H52 40.9442 1.1885 -5.5657 H 1 VAL 0.1883
216
+ 204 H53 38.2729 1.0044 -4.3074 H 1 VAL 0.0802
217
+ 205 H54 40.3478 3.1534 -3.7511 H 1 VAL 0.0343
218
+ 206 H55 38.9417 3.5259 -1.7449 H 1 VAL 0.0234
219
+ 207 H56 37.8083 2.2510 -2.3076 H 1 VAL 0.0234
220
+ 208 H57 38.0089 3.7594 -3.2621 H 1 VAL 0.0234
221
+ 209 H58 41.2037 0.9262 -3.1443 H 1 VAL 0.0234
222
+ 210 H59 39.7032 0.6057 -2.2102 H 1 VAL 0.0234
223
+ 211 H60 40.8234 1.9101 -1.6904 H 1 VAL 0.0234
224
+ 212 H61 36.7430 2.5317 -4.3607 H 1 ASP 0.1884
225
+ 213 H62 36.2304 3.9119 -6.7526 H 1 ASP 0.0819
226
+ 214 H63 35.4638 4.6378 -3.8850 H 1 ASP 0.0478
227
+ 215 H64 34.5337 3.5727 -4.9928 H 1 ASP 0.0478
228
+ 216 H65 37.1344 5.8205 -7.5178 H 1 ARG 0.1883
229
+ 217 H66 39.4298 6.8028 -6.0904 H 1 ARG 0.0800
230
+ 218 H67 39.6156 8.3860 -7.9793 H 1 ARG 0.0313
231
+ 219 H68 38.0074 7.8417 -8.5661 H 1 ARG 0.0313
232
+ 220 H69 39.4742 6.5233 -9.8292 H 1 ARG 0.0301
233
+ 221 H70 39.0601 5.4380 -8.4590 H 1 ARG 0.0301
234
+ 222 H71 41.6091 7.1062 -8.7941 H 1 ARG 0.0689
235
+ 223 H72 41.4636 5.3182 -8.8865 H 1 ARG 0.0689
236
+ 224 H73 40.7123 6.6601 -6.3311 H 1 ARG 0.2642
237
+ 225 H74 43.8898 4.1523 -6.7447 H 1 ARG 0.2615
238
+ 226 H75 43.0301 4.7198 -8.2013 H 1 ARG 0.2615
239
+ 227 H76 41.8217 5.9079 -4.4944 H 1 ARG 0.2615
240
+ 228 H77 43.2084 4.8017 -4.6846 H 1 ARG 0.2615
241
+ 229 H78 36.2913 7.4084 -5.5390 H 1 TRP 0.1884
242
+ 230 H79 36.1721 10.2414 -5.0354 H 1 TRP 0.0815
243
+ 231 H80 34.7033 7.8063 -3.9453 H 1 TRP 0.0397
244
+ 232 H81 34.2109 8.8398 -5.3295 H 1 TRP 0.0397
245
+ 233 H82 33.0117 11.1456 -4.7745 H 1 TRP 0.0795
246
+ 234 H83 31.4049 11.6957 -2.8221 H 1 TRP 0.2216
247
+ 235 H84 34.7498 7.7048 -1.4050 H 1 TRP 0.0540
248
+ 236 H85 30.9743 10.7743 -0.1835 H 1 TRP 0.0541
249
+ 237 H86 33.6931 7.6126 0.8544 H 1 TRP 0.0510
250
+ 238 H87 31.8173 9.1205 1.4391 H 1 TRP 0.0530
251
+ 239 H88 37.4781 7.4820 -3.4211 H 1 TYR 0.1885
252
+ 240 H89 37.3731 8.6695 -0.7911 H 1 TYR 0.0821
253
+ 241 H90 39.0895 6.6651 -0.4531 H 1 TYR 0.0453
254
+ 242 H91 38.4777 6.1749 -2.0693 H 1 TYR 0.0453
255
+ 243 H92 36.0434 5.7312 -2.3639 H 1 TYR 0.0530
256
+ 244 H93 37.6979 6.4685 1.5095 H 1 TYR 0.0530
257
+ 245 H94 33.9645 4.9744 -1.2909 H 1 TYR 0.0525
258
+ 246 H95 35.6030 5.7041 2.5518 H 1 TYR 0.0525
259
+ 247 H96 32.9526 4.6148 0.5315 H 1 TYR 0.2458
260
+ 248 H97 38.9929 9.7271 -3.3533 H 1 CYS 0.1884
261
+ 249 H98 41.6025 10.0015 -1.9787 H 1 CYS 0.0808
262
+ 250 H99 42.2916 11.1518 -4.1280 H 1 CYS 0.0432
263
+ 251 H100 40.6763 10.7176 -4.7829 H 1 CYS 0.0432
264
+ 252 H101 38.7412 11.8102 -2.6562 H 1 GLN 0.1883
265
+ 253 H102 39.8611 14.4258 -2.5218 H 1 GLN 0.0801
266
+ 254 H103 37.3759 13.5306 -2.9864 H 1 GLN 0.0337
267
+ 255 H104 37.6932 15.1851 -2.3630 H 1 GLN 0.0337
268
+ 256 H105 37.2149 14.4890 -0.1023 H 1 GLN 0.0504
269
+ 257 H106 37.0813 12.7719 -0.6124 H 1 GLN 0.0504
270
+ 258 H107 33.8106 13.0095 -1.8172 H 1 GLN 0.1814
271
+ 259 H108 35.2810 12.0945 -1.7910 H 1 GLN 0.1814
272
+ 260 H109 39.5779 11.9139 -0.1174 H 1 PHE 0.1885
273
+ 261 H110 39.6855 14.0379 1.9512 H 1 PHE 0.0823
274
+ 262 H111 38.9137 12.5274 3.5339 H 1 PHE 0.0474
275
+ 263 H112 39.4945 11.1002 2.6105 H 1 PHE 0.0474
276
+ 264 H113 38.1940 10.3191 0.6168 H 1 PHE 0.0557
277
+ 265 H114 36.7360 13.4233 3.1554 H 1 PHE 0.0557
278
+ 266 H115 35.9353 9.9487 -0.2353 H 1 PHE 0.0599
279
+ 267 H116 34.4577 13.0508 2.2809 H 1 PHE 0.0599
280
+ 268 H117 34.0586 11.3073 0.5978 H 1 PHE 0.0559
281
+ 269 H118 41.9844 12.8967 0.1749 H 1 VAL 0.1883
282
+ 270 H119 43.6376 11.9663 2.4464 H 1 VAL 0.0802
283
+ 271 H120 44.9049 12.1408 -0.2352 H 1 VAL 0.0343
284
+ 272 H121 45.7529 9.9289 0.4988 H 1 VAL 0.0234
285
+ 273 H122 44.6964 10.0154 1.9489 H 1 VAL 0.0234
286
+ 274 H123 46.0257 11.2042 1.7339 H 1 VAL 0.0234
287
+ 275 H124 42.6126 11.5159 -0.8508 H 1 VAL 0.0234
288
+ 276 H125 42.6576 10.1690 0.3368 H 1 VAL 0.0234
289
+ 277 H126 43.7578 10.1517 -1.0831 H 1 VAL 0.0234
290
+ 278 H127 44.8973 13.4593 -0.4119 H 1 GLU 0.1883
291
+ 279 H128 46.7502 15.1695 1.0896 H 1 GLU 0.0801
292
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293
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294
+ 282 H131 48.8346 14.8082 -0.5362 H 1 GLU 0.0433
295
+ 283 H132 48.2012 16.4891 -0.5272 H 1 GLU 0.0433
296
+ 284 H133 44.9150 18.1966 0.6248 H 1 GLY 0.1815
297
+ 285 H134 46.4614 17.4942 0.9643 H 1 GLY 0.1815
298
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583
+ $$$$
1dva/1dva_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1dva/1dva_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1e72/1e72_ligand.mol2 ADDED
@@ -0,0 +1,68 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:48 2018
3
+ ###
4
+
5
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6
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11
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+
1e72/1e72_ligand.sdf ADDED
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1
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60
+ $$$$
1e72/1e72_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1e72/1e72_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1mn9/1mn9_ligand.mol2 ADDED
@@ -0,0 +1,97 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:50 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
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7
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10
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11
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12
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13
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The diff for this file is too large to render. See raw diff
 
1pmn/1pmn_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1t7f/1t7f_ligand.mol2 ADDED
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+ ### Created by X-TOOL on Sun Sep 9 21:50:07 2018
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416
+ $$$$
1x11/1x11_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1x11/1x11_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xp9/1xp9_ligand.mol2 ADDED
@@ -0,0 +1,146 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:51 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 1xp9_ligand
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+ 63 67 1 0 0
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+ SMALL
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+ GAST_HUCK
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+
11
+
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+ @<TRIPOS>ATOM
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1xp9/1xp9_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
1xp9/1xp9_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
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+ 31 55 1 0 0 0
118
+ M END
119
+ $$$$
2cji/2cji_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2cji/2cji_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2h8h/2h8h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2h8h/2h8h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2j7h/2j7h_ligand.mol2 ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:54 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2j7h_ligand
7
+ 24 24 1 0 0
8
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9
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10
+
11
+
12
+ @<TRIPOS>ATOM
13
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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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22
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23
+ 11 H1 -2.1235 9.8643 6.5624 H 1 AZF 0.2102
24
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25
+ 13 H3 -0.9848 12.7666 8.2589 H 1 AZF 0.0675
26
+ 14 H4 0.5220 12.1213 6.6647 H 1 AZF 0.2101
27
+ 15 H5 0.4020 13.0284 10.1281 H 1 AZF 0.0855
28
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29
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35
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36
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+ 1 AZF 1
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+
2j7h/2j7h_ligand.sdf ADDED
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1
+ 2j7h_ligand
2
+ -I-interpret-
3
+
4
+ 24 24 0 0 0 0 0 0 0 0999 V2000
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+ M END
54
+ $$$$
2j7h/2j7h_protein_esmfold_aligned_tr_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2j7h/2j7h_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff
 
2pcu/2pcu_ligand.mol2 ADDED
@@ -0,0 +1,199 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ ###
2
+ ### Created by X-TOOL on Mon Sep 10 21:12:55 2018
3
+ ###
4
+
5
+ @<TRIPOS>MOLECULE
6
+ 2pcu_ligand
7
+ 91 92 1 0 0
8
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9
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10
+
11
+
12
+ @<TRIPOS>ATOM
13
+ 1 N 5.4480 48.4730 24.2180 N.4 1 PHE 0.2394
14
+ 2 CA 4.3940 48.7120 23.1890 C.3 1 PHE 0.0744
15
+ 3 C 3.0940 49.1270 23.8710 C.2 1 PHE 0.2289
16
+ 4 O 2.9430 48.9280 25.0600 O.2 1 PHE -0.3905
17
+ 5 CB 4.1880 47.4530 22.3370 C.3 1 PHE 0.0416
18
+ 6 CG 4.0990 46.1790 23.1460 C.ar 1 PHE -0.0353
19
+ 7 CD1 5.2080 45.3500 23.2720 C.ar 1 PHE -0.0600
20
+ 8 CD2 2.9360 45.8500 23.8050 C.ar 1 PHE -0.0600
21
+ 9 CE1 5.1470 44.1880 24.0290 C.ar 1 PHE -0.0686
22
+ 10 CE2 2.8590 44.6900 24.5690 C.ar 1 PHE -0.0686
23
+ 11 CZ 3.9730 43.8710 24.7020 C.ar 1 PHE -0.0687
24
+ 12 N 2.1560 49.6740 23.0910 N.am 1 ASN -0.2587
25
+ 13 CA 0.9010 50.1580 23.6450 C.3 1 ASN 0.1477
26
+ 14 C -0.3100 49.4230 23.1620 C.2 1 ASN 0.2063
27
+ 15 O -1.4200 49.6300 23.6930 O.2 1 ASN -0.3942
28
+ 16 CB 0.7760 51.6560 23.3140 C.3 1 ASN 0.0773
29
+ 17 CG 1.8680 52.4640 24.0310 C.2 1 ASN 0.1780
30
+ 18 OD1 1.9660 52.4210 25.2570 O.2 1 ASN -0.3970
31
+ 19 ND2 2.7120 53.1310 23.2900 N.am 1 ASN -0.3007
32
+ 20 N -0.1330 48.5930 22.1380 N.am 1 ARG -0.2636
33
+ 21 CA -1.2110 47.7250 21.6660 C.3 1 ARG 0.1313
34
+ 22 C -0.6970 46.3000 21.5240 C.2 1 ARG 0.2064
35
+ 23 O 0.5110 46.0710 21.4110 O.2 1 ARG -0.3942
36
+ 24 CB -1.7240 48.1830 20.3150 C.3 1 ARG -0.0092
37
+ 25 CG -2.0970 49.6760 20.2570 C.3 1 ARG -0.0156
38
+ 26 CD -3.0080 49.8930 19.0910 C.3 1 ARG 0.0627
39
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40
+ 28 CZ -4.1020 51.7330 17.8840 C.cat 1 ARG 0.2882
41
+ 29 NH1 -5.0080 50.8580 17.4320 N.pl3 1 ARG -0.2849
42
+ 30 NH2 -4.1890 53.0140 17.5080 N.pl3 1 ARG -0.2849
43
+ 31 N -1.6130 45.3210 21.6270 N.am 1 PRO -0.2498
44
+ 32 CA -1.1390 43.9470 21.5560 C.3 1 PRO 0.1337
45
+ 33 C -0.5580 43.5540 20.1810 C.2 1 PRO 0.2036
46
+ 34 O -0.8370 44.1680 19.1010 O.2 1 PRO -0.3944
47
+ 35 CB -2.3770 43.1100 21.9240 C.3 1 PRO -0.0104
48
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49
+ 37 CD -3.0660 45.3890 21.9240 C.3 1 PRO 0.0369
50
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51
+ 39 CA 1.1120 42.1370 19.0900 C.3 1 VAL 0.0967
52
+ 40 C 0.7400 40.7300 18.5120 C.2 1 VAL 0.0603
53
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54
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55
+ 43 CG1 3.0020 43.7390 19.5760 C.3 1 VAL -0.0590
56
+ 44 CG2 2.9660 41.4700 20.7540 C.3 1 VAL -0.0590
57
+ 45 OXT -0.4280 40.3160 18.5520 O.co2 1 VAL -0.5666
58
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59
+ 47 H2 5.1489 47.7395 24.8413 H 1 PHE 0.2017
60
+ 48 H3 5.6020 49.3189 24.7440 H 1 PHE 0.2017
61
+ 49 H4 4.7217 49.5297 22.5303 H 1 PHE 0.1122
62
+ 50 H5 5.0342 47.3632 21.6400 H 1 PHE 0.0507
63
+ 51 H6 3.2542 47.5683 21.7672 H 1 PHE 0.0507
64
+ 52 H7 6.1329 45.6146 22.7723 H 1 PHE 0.0557
65
+ 53 H8 2.0724 46.5007 23.7279 H 1 PHE 0.0557
66
+ 54 H9 6.0082 43.5330 24.0947 H 1 PHE 0.0599
67
+ 55 H10 1.9298 44.4253 25.0605 H 1 PHE 0.0599
68
+ 56 H11 3.9269 42.9876 25.3286 H 1 PHE 0.0559
69
+ 57 H12 2.3203 49.7519 22.1077 H 1 ASN 0.1886
70
+ 58 H13 0.9462 50.0400 24.7377 H 1 ASN 0.0826
71
+ 59 H14 -0.2114 52.0163 23.6385 H 1 ASN 0.0551
72
+ 60 H15 0.8784 51.7955 22.2277 H 1 ASN 0.0551
73
+ 61 H16 3.4373 53.6692 23.7192 H 1 ASN 0.1814
74
+ 62 H17 2.6328 53.1034 22.2935 H 1 ASN 0.1814
75
+ 63 H18 0.7560 48.5619 21.6812 H 1 ARG 0.1883
76
+ 64 H19 -2.0349 47.7482 22.3944 H 1 ARG 0.0800
77
+ 65 H20 -2.6191 47.5935 20.0675 H 1 ARG 0.0313
78
+ 66 H21 -0.9412 47.9932 19.5658 H 1 ARG 0.0313
79
+ 67 H22 -1.1868 50.2813 20.1342 H 1 ARG 0.0301
80
+ 68 H23 -2.6083 49.9670 21.1864 H 1 ARG 0.0301
81
+ 69 H24 -3.9964 49.4770 19.3358 H 1 ARG 0.0689
82
+ 70 H25 -2.5938 49.3655 18.2192 H 1 ARG 0.0689
83
+ 71 H26 -2.5467 52.0150 19.1801 H 1 ARG 0.2642
84
+ 72 H27 -5.7326 51.1641 16.7671 H 1 ARG 0.2615
85
+ 73 H28 -4.9807 49.8784 17.7490 H 1 ARG 0.2615
86
+ 74 H29 -3.4986 53.6986 17.8481 H 1 ARG 0.2615
87
+ 75 H30 -4.9463 53.3156 16.8784 H 1 ARG 0.2615
88
+ 76 H31 -0.3512 43.7943 22.3084 H 1 PRO 0.0802
89
+ 77 H32 -2.3893 42.8864 23.0009 H 1 PRO 0.0313
90
+ 78 H33 -2.3941 42.1694 21.3539 H 1 PRO 0.0313
91
+ 79 H34 -4.4575 43.7176 22.1150 H 1 PRO 0.0287
92
+ 80 H35 -3.7729 43.9246 20.4673 H 1 PRO 0.0287
93
+ 81 H36 -3.5588 46.1611 21.3149 H 1 PRO 0.0524
94
+ 82 H37 -3.2429 45.5946 22.9900 H 1 PRO 0.0524
95
+ 83 H38 0.3348 42.0177 21.1103 H 1 VAL 0.1875
96
+ 84 H39 0.9194 42.8644 18.2876 H 1 VAL 0.0729
97
+ 85 H40 3.1884 41.8184 18.6461 H 1 VAL 0.0336
98
+ 86 H41 4.0659 43.8145 19.8453 H 1 VAL 0.0234
99
+ 87 H42 2.3922 44.2266 20.3508 H 1 VAL 0.0234
100
+ 88 H43 2.8324 44.2356 18.6093 H 1 VAL 0.0234
101
+ 89 H44 2.6660 40.4184 20.6353 H 1 VAL 0.0234
102
+ 90 H45 2.4367 41.9075 21.6133 H 1 VAL 0.0234
103
+ 91 H46 4.0512 41.5246 20.9252 H 1 VAL 0.0234
104
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105
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106
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107
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108
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109
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111
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118
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119
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123
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124
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125
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126
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127
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128
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129
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145
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146
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147
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153
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159
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162
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163
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164
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165
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166
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167
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171
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
+ @<TRIPOS>SUBSTRUCTURE
198
+ 1 PHE 1
199
+
2pcu/2pcu_ligand.sdf ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 2pcu_ligand
2
+ -I-interpret-
3
+
4
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+ M END
189
+ $$$$
2pcu/2pcu_protein_esmfold_aligned_tr_fix.pdb ADDED
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2pcu/2pcu_protein_processed_fix.pdb ADDED
The diff for this file is too large to render. See raw diff