Project name: c586559f182d72

Status: done

Started: 2026-10-21 12:23:52
Settings
Chain sequence(s) MAPALHWLLLWVGSGMLPAQGTHLGIRLPLRSGLAGPPLGLRLPRETDEESEEPGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHIPNIFSLQLCGAGFPLNQTEALASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAVSQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTADMEDCGYNIPQTDESTLMTIAYVMAAICALFMLPLCLMVCQWRCLRCLRHQHDDFADDISLLK input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c586559f182d72/tmp/folded.pdb                 (00:05:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:25)
Show buried residues

Minimal score value
-4.2735
Maximal score value
4.3226
Average score
-0.406
Total score value
-203.4255

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 1.0259
2 A A 0.6102
3 P A 0.3989
4 A A 0.4753
5 L A 1.4723
6 H A 0.7931
7 W A 2.1548
8 L A 2.9880
9 L A 3.3739
10 L A 3.5664
11 W A 2.9566
12 V A 2.3980
13 G A 0.7078
14 S A 0.3061
15 G A 0.1984
16 M A 1.4240
17 L A 1.6545
18 P A 0.4045
19 A A -0.2829
20 Q A -1.3872
21 G A -1.1484
22 T A -0.8193
23 H A -0.3945
24 L A 1.0170
25 G A 0.6994
26 I A 1.5096
27 R A 0.0438
28 L A 1.1441
29 P A 0.4816
30 L A 0.5490
31 R A -1.0366
32 S A -0.6022
33 G A -0.1578
34 L A 1.0132
35 A A 0.4283
36 G A -0.1695
37 P A -0.2301
38 P A 0.3951
39 L A 1.3427
40 G A 0.7495
41 L A 1.3244
42 R A -0.5908
43 L A 0.1756
44 P A -1.3048
45 R A -3.0511
46 E A -3.4327
47 T A -3.2977
48 D A -4.1763
49 E A -4.2735
50 E A -4.2612
51 S A -3.4776
52 E A -3.8183
53 E A -3.4468
54 P A -2.3246
55 G A -2.3137
56 R A -2.3477
57 R A -2.3637
58 G A -0.9386
59 S A -0.4434
60 F A 0.3526
61 V A 0.6505
62 E A -1.2846
63 M A 0.0000
64 V A -0.1076
65 D A -0.9584
66 N A 0.0000
67 L A 0.0000
68 R A -0.2563
69 G A -0.5204
70 K A -0.7662
71 S A 0.0000
72 G A -0.5362
73 Q A -0.7990
74 G A -0.5382
75 Y A 0.0000
76 Y A 0.0000
77 V A 0.0000
78 E A -0.5173
79 M A 0.0000
80 T A -0.2601
81 V A 0.0000
82 G A 0.0000
83 S A -0.1046
84 P A -0.2391
85 P A -0.2991
86 Q A -0.3670
87 T A -0.3301
88 L A 0.0000
89 N A 0.0000
90 I A 0.0000
91 L A 0.0000
92 V A 0.0000
93 D A 0.0000
94 T A 0.0000
95 G A -0.0060
96 S A -0.1656
97 S A 0.0000
98 N A 0.0000
99 F A 0.0000
100 A A 0.0000
101 V A 0.0000
102 G A 0.0000
103 A A -0.5644
104 A A -0.5887
105 P A -0.5464
106 H A -0.4142
107 P A 0.0463
108 F A 0.5708
109 L A -0.1637
110 H A -1.0046
111 R A -0.8119
112 Y A -0.2948
113 Y A 0.0000
114 Q A -0.6954
115 R A -1.2067
116 Q A -1.0175
117 L A 0.1023
118 S A 0.0000
119 S A -0.4256
120 T A -0.4969
121 Y A -1.0933
122 R A -2.4777
123 D A -2.8038
124 L A -2.0926
125 R A -3.2901
126 K A -3.0927
127 G A -2.0911
128 V A 0.0000
129 Y A -0.6917
130 V A 0.0000
131 P A -0.9127
132 Y A -0.5873
133 T A -0.6551
134 Q A -1.9239
135 G A -2.1549
136 K A -2.3683
137 W A 0.0000
138 E A -2.1479
139 G A 0.0000
140 E A -2.3752
141 L A 0.0000
142 G A 0.0000
143 T A -0.8424
144 D A 0.0000
145 L A -0.0058
146 V A 0.0000
147 S A -0.3517
148 I A 0.0000
149 P A -0.9772
150 H A -1.3208
151 G A -0.8088
152 P A -0.8786
153 N A -1.3831
154 V A -0.4224
155 T A -0.2351
156 V A 0.0000
157 R A -0.5145
158 A A 0.0000
159 N A -0.4347
160 I A 0.0000
161 A A 0.0000
162 A A 0.0000
163 I A 0.0000
164 T A -1.5022
165 E A -2.7443
166 S A -2.6197
167 D A -3.3430
168 K A -2.8642
169 F A 0.0000
170 F A 0.0000
171 I A -0.1570
172 N A -0.9466
173 G A -1.1081
174 S A 0.0000
175 N A -0.8300
176 W A 0.0000
177 E A 0.0000
178 G A 0.0000
179 I A 0.0000
180 L A 0.0000
181 G A 0.0000
182 L A 0.0000
183 A A 0.0000
184 Y A 0.0000
185 A A -2.1053
186 E A -3.0173
187 I A -1.4207
188 A A 0.0000
189 R A -1.8303
190 P A -1.6500
191 D A -2.8913
192 D A -3.3205
193 S A -1.9340
194 L A -1.5374
195 E A -1.5019
196 P A 0.0000
197 F A 0.0000
198 F A 0.0000
199 D A -1.0831
200 S A 0.0000
201 L A 0.0000
202 V A -1.1646
203 K A -2.3029
204 Q A -1.8785
205 T A -1.1966
206 H A -1.3169
207 I A -0.7199
208 P A -0.5670
209 N A -0.9723
210 I A -0.2831
211 F A 0.0000
212 S A 0.0000
213 L A 0.0000
214 Q A 0.0000
215 L A 0.0000
216 C A 0.0129
217 G A 0.2429
218 A A 0.6621
219 G A 0.7261
220 F A 1.5087
221 P A -0.1921
222 L A -0.5794
223 N A -1.5040
224 Q A -1.6945
225 T A -0.9049
226 E A -1.0563
227 A A -0.5990
228 L A 0.4989
229 A A 0.3060
230 S A 0.1013
231 V A 0.4666
232 G A 0.0000
233 G A 0.0000
234 S A 0.0000
235 M A 0.0000
236 I A 0.0000
237 I A 0.0000
238 G A 0.0000
239 G A 0.0000
240 I A 0.2191
241 D A 0.0000
242 H A -1.2493
243 S A -0.8527
244 L A 0.0000
245 Y A 0.0000
246 T A -0.2958
247 G A -0.5969
248 S A -0.2459
249 L A 0.1569
250 W A -0.0990
251 Y A -0.0962
252 T A 0.0000
253 P A -1.2758
254 I A 0.0000
255 R A -1.7978
256 R A -2.5125
257 E A -2.3682
258 W A -1.5065
259 Y A -0.6273
260 Y A 0.0000
261 E A 0.0000
262 V A 0.0000
263 I A 0.0000
264 I A 0.0000
265 V A 0.0000
266 R A -1.0918
267 V A 0.0000
268 E A 0.0000
269 I A 0.0000
270 N A -1.6430
271 G A -1.5869
272 Q A -2.1327
273 D A -1.8145
274 L A -1.5768
275 K A -2.2864
276 M A -1.9568
277 D A -2.5967
278 C A -2.0963
279 K A -2.0742
280 E A -1.4107
281 Y A 0.0000
282 N A 0.0000
283 Y A -0.0407
284 D A -0.1025
285 K A -0.2173
286 S A 0.0000
287 I A 0.0000
288 V A 0.0000
289 D A 0.0000
290 S A 0.0000
291 G A -0.3505
292 T A -0.3194
293 T A -0.4665
294 N A -0.5175
295 L A 0.0000
296 R A -0.7867
297 L A 0.0000
298 P A 0.0000
299 K A -2.9271
300 K A -2.8111
301 V A 0.0000
302 F A 0.0000
303 E A -2.4795
304 A A -1.9507
305 A A 0.0000
306 V A 0.0000
307 K A -2.3170
308 S A -1.6649
309 I A 0.0000
310 K A -2.0774
311 A A -1.0855
312 A A -0.8859
313 S A 0.0000
314 S A -1.1254
315 T A -0.8931
316 E A -1.6276
317 K A -2.4696
318 F A 0.0000
319 P A -1.4017
320 D A -2.2886
321 G A -1.6654
322 F A 0.0000
323 W A 0.0000
324 L A -0.6916
325 G A -1.3263
326 E A -2.3280
327 Q A -1.8828
328 L A -0.7183
329 V A 0.0000
330 C A -0.7043
331 W A -1.0155
332 Q A -1.9408
333 A A -1.5637
334 G A -1.1360
335 T A -0.7683
336 T A 0.0000
337 P A -0.3885
338 W A -0.2919
339 N A -0.7868
340 I A -0.4448
341 F A 0.0000
342 P A 0.0000
343 V A -0.4816
344 I A 0.0000
345 S A 0.0000
346 L A 0.0000
347 Y A 0.0000
348 L A 0.0000
349 M A 0.0000
350 G A 0.0000
351 E A -1.1333
352 V A 0.7231
353 T A -0.3324
354 N A -0.8186
355 Q A 0.2938
356 S A 0.0000
357 F A 0.0000
358 R A -0.5697
359 I A 0.0000
360 T A 0.0000
361 I A 0.0000
362 L A 0.0000
363 P A 0.0000
364 Q A 0.0000
365 Q A 0.0000
366 Y A 0.0000
367 L A 0.0000
368 R A -0.2132
369 P A -0.0492
370 V A -0.3504
371 E A -1.5517
372 D A -0.6039
373 V A 1.2798
374 A A 0.2308
375 T A -0.5301
376 S A -1.2467
377 Q A -2.3318
378 D A -2.5089
379 D A -1.4352
380 C A 0.0000
381 Y A 0.0000
382 K A -0.9670
383 F A 0.0000
384 A A 0.0000
385 V A 0.0000
386 S A -0.8259
387 Q A -1.5402
388 S A 0.0000
389 S A -0.7334
390 T A -0.4603
391 G A 0.0000
392 T A 0.0000
393 V A 0.0000
394 M A 0.0000
395 G A 0.0000
396 A A 0.0000
397 V A 0.0000
398 I A 0.0000
399 M A 0.0000
400 E A 0.0000
401 G A 0.0000
402 F A 0.0000
403 Y A 0.0000
404 V A 0.0000
405 V A 0.0000
406 F A 0.0000
407 D A 0.0000
408 R A 0.0000
409 A A -1.2681
410 R A -2.3529
411 K A -2.3736
412 R A -1.8337
413 I A 0.0000
414 G A 0.0000
415 F A 0.0000
416 A A 0.0000
417 V A 0.0875
418 S A 0.0000
419 A A 0.0913
420 C A 0.2069
421 H A -0.0100
422 V A 0.0813
423 H A -0.9843
424 D A -1.1090
425 E A -1.2989
426 F A 0.5249
427 R A -0.3012
428 T A -0.3433
429 A A 0.0000
430 A A -0.2476
431 V A -0.3256
432 E A -0.8297
433 G A -0.3454
434 P A 0.2167
435 F A 0.9461
436 V A 1.8271
437 T A 0.1472
438 A A -1.1839
439 D A -3.0645
440 M A 0.0000
441 E A -3.4978
442 D A -3.7406
443 C A 0.0000
444 G A -1.5814
445 Y A 0.0000
446 N A -0.8823
447 I A 0.9126
448 P A -0.4032
449 Q A -1.7123
450 T A -1.0554
451 D A -1.9463
452 E A -1.7664
453 S A -0.5568
454 T A 0.2364
455 L A 1.6750
456 M A 1.6636
457 T A 1.8270
458 I A 2.8600
459 A A 2.6964
460 Y A 3.1817
461 V A 3.3211
462 M A 3.1244
463 A A 2.3746
464 A A 2.7875
465 I A 3.3846
466 C A 3.3263
467 A A 3.1999
468 L A 3.9456
469 F A 4.3226
470 M A 4.0599
471 L A 4.0160
472 P A 3.3336
473 L A 4.0046
474 C A 3.6548
475 L A 3.2279
476 M A 2.6060
477 V A 2.3268
478 C A 1.3764
479 Q A 0.7695
480 W A 0.8503
481 R A -1.0378
482 C A -0.1336
483 L A -0.5199
484 R A -2.2855
485 C A -1.1328
486 L A -1.2630
487 R A -3.7355
488 H A -3.4385
489 Q A -3.1823
490 H A -3.2217
491 D A -4.1809
492 D A -3.6282
493 F A -0.9386
494 A A -1.2803
495 D A -2.1496
496 D A -1.0572
497 I A 1.1962
498 S A 0.5220
499 L A 1.3406
500 L A 1.4135
501 K A -0.2425
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 0.0298 8.1253 View CSV PDB
4.5 -0.0366 8.1253 View CSV PDB
5.0 -0.1164 8.1253 View CSV PDB
5.5 -0.1956 8.1253 View CSV PDB
6.0 -0.2618 8.1253 View CSV PDB
6.5 -0.308 8.1253 View CSV PDB
7.0 -0.3355 8.1253 View CSV PDB
7.5 -0.3512 8.1253 View CSV PDB
8.0 -0.3599 8.1253 View CSV PDB
8.5 -0.3614 8.1253 View CSV PDB
9.0 -0.3533 8.1253 View CSV PDB