Project name: 9c35016bb7070ff

Status: done

Started: 2026-07-22 01:45:43
Chain sequence(s) A: FKGLDSKTFLSEHSMDMKFTYCDDRITELIGYHPEELLGRSAYEFYHALDSENMTKSHQNLCTKGQVVSGQYRMLAKHGGYVWLETQGTVIYNPRNLQPQCIMCVNYVLSEIEK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c35016bb7070ff/tmp/folded.pdb                (00:01:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:10)
Show buried residues
Minimal score value
-2.8226
Maximal score value
1.4528
Average score
-0.7922
Total score value
-90.3147
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
236 F A 1.4528
237 K A -0.4551
238 G A -0.4176
239 L A 0.2542
240 D A -1.5667
241 S A -1.4511
242 K A -1.0143
243 T A -0.2094
244 F A 0.0000
245 L A 0.2865
246 S A 0.0000
247 E A -0.0915
248 H A 0.0000
249 S A -1.1153
250 M A -0.9525
251 D A -1.9582
252 M A 0.0000
253 K A -1.7215
254 F A 0.0000
255 T A -0.1854
256 Y A 0.0468
257 C A 0.0000
258 D A -1.3542
259 D A -2.6976
260 R A -2.2490
261 I A 0.0000
262 T A -2.0314
263 E A -2.3950
264 L A -1.4842
265 I A 0.0000
266 G A -1.6543
267 Y A 0.0000
268 H A -2.3596
269 P A -1.7447
270 E A -2.2026
271 E A -1.4848
272 L A 0.0000
273 L A -0.2361
274 G A -0.7113
275 R A -1.4035
276 S A -1.4828
277 A A 0.0000
278 Y A -0.9408
279 E A -1.7981
280 F A 0.0000
281 Y A -0.2704
282 H A 0.0344
283 A A 0.0891
284 L A 0.8988
285 D A 0.0000
286 S A -1.2939
287 E A -2.5489
288 N A -2.7738
289 M A 0.0000
290 T A -2.1154
291 K A -2.8226
292 S A -1.7217
293 H A -1.8820
294 Q A -2.2006
295 N A -1.8258
296 L A 0.0000
297 C A -1.1757
298 T A -1.3596
299 K A -2.2606
300 G A -1.3136
301 Q A -1.2656
302 V A -0.2526
303 V A 0.9814
304 S A 0.0000
305 G A -1.0347
306 Q A -1.3081
307 Y A 0.0000
308 R A -0.2052
309 M A 0.0000
310 L A -0.5065
311 A A 0.0000
312 K A -1.5639
313 H A -1.6279
314 G A -1.3878
315 G A -1.6529
316 Y A -0.9054
317 V A 0.0000
318 W A -0.1769
319 L A 0.0000
320 E A -0.2333
321 T A 0.0000
322 Q A 0.1372
323 G A 0.0000
324 T A -0.1588
325 V A 0.0000
326 I A 0.6144
327 Y A -0.2666
328 N A -1.2528
329 P A -1.2208
330 R A -2.4643
331 N A -1.9910
332 L A -0.2974
333 Q A -1.4551
334 P A -0.5929
335 Q A -0.8865
336 C A -0.6458
337 I A 0.0000
338 M A 0.1655
339 C A 0.0000
340 V A 0.7114
341 N A 0.0000
342 Y A 0.3865
343 V A 0.0000
344 L A 0.4592
345 S A -0.4903
346 E A -1.7867
347 I A -1.2350
348 E A -2.4723
349 K A -2.5626
Download PDB file
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5354 3.1759 View CSV PDB
4.5 -0.6154 3.1775 View CSV PDB
5.0 -0.7133 3.1824 View CSV PDB
5.5 -0.8125 3.197 View CSV PDB
6.0 -0.8929 3.2355 View CSV PDB
6.5 -0.9387 3.3162 View CSV PDB
7.0 -0.9489 3.4415 View CSV PDB
7.5 -0.9351 3.5945 View CSV PDB
8.0 -0.9077 3.7592 View CSV PDB
8.5 -0.8695 3.9278 View CSV PDB
9.0 -0.8213 4.0969 View CSV PDB