Project name: one

Status: done

Started: 2026-05-10 05:52:58
Chain sequence(s) A: DISAKDLRNIMYDHLPGFGTAFHQLVQVICKLGKDSNSLDIIHAEFQASLAEGDSPQCALIQITKRVPIFQDAAPPVIHIRSRGDIPRACQKSLRPVPPSPAIDAGWVCVFQLQDGKTLGLKI
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                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/df2ae403972ab4/tmp/folded.pdb                 (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-3.5074
Maximal score value
1.6563
Average score
-0.9722
Total score value
-119.5855
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
218 D A -1.9828
219 I A -1.5142
220 S A -1.9652
221 A A -2.6941
222 K A -2.8280
223 D A -2.0909
224 L A 0.0000
225 R A -2.4426
226 N A -2.5415
227 I A -1.4679
228 M A 0.0000
229 Y A -1.1235
230 D A -2.2520
231 H A -1.5785
232 L A 0.0000
233 P A -0.4391
234 G A 0.3393
235 F A 1.4048
236 G A 0.3276
237 T A -0.0903
238 A A 0.0000
239 F A 0.4776
240 H A 0.0954
241 Q A -0.0470
242 L A 0.0000
243 V A 0.0000
244 Q A -1.2412
245 V A 0.0000
246 I A 0.0000
247 C A 0.0000
248 K A -2.5083
249 L A -1.4916
250 G A 0.0000
251 K A -3.5074
252 D A -3.1265
253 S A -2.0236
254 N A -2.6742
255 S A -1.7645
256 L A 0.0000
257 D A -2.1953
258 I A -0.7265
259 I A 0.0000
260 H A -0.9206
261 A A -0.7457
262 E A -1.2964
263 F A 0.0000
264 Q A -0.9757
265 A A -1.0889
266 S A -1.3206
267 L A -1.1287
268 A A -1.2634
269 E A -2.2856
270 G A -1.6491
271 D A -1.6495
272 S A -0.8137
273 P A -0.6975
274 Q A -0.2831
275 C A 0.0434
276 A A 0.0000
277 L A 0.0000
278 I A -0.3574
279 Q A -1.7449
280 I A 0.0000
281 T A 0.0000
282 K A -3.2989
283 R A -3.0500
284 V A 0.0000
285 P A -1.4219
286 I A -0.5865
287 F A 0.0000
288 Q A -2.7234
289 D A -2.6381
290 A A -1.2046
291 A A -0.4221
292 P A 0.0000
293 P A 0.7524
294 V A 1.6563
295 I A 0.7552
296 H A -1.0585
297 I A -1.8717
298 R A -3.3179
299 S A -2.8001
300 R A -2.3369
301 G A -1.9683
302 D A -2.0893
303 I A 0.0000
304 P A -1.2055
305 R A -2.2389
306 A A -0.9478
307 C A 0.0000
308 Q A -2.0339
309 K A -2.3196
310 S A -1.2759
311 L A 0.0000
312 R A -1.3203
313 P A -0.6329
314 V A 0.0909
315 P A -0.1266
316 P A -0.2754
317 S A -0.4854
318 P A -0.4774
319 A A 0.0000
320 I A 0.0000
321 D A -1.8116
322 A A -0.7238
323 G A -0.0190
324 W A 0.0000
325 V A 0.0000
326 C A 0.0000
327 V A 0.0000
328 F A 0.0000
329 Q A -1.6140
330 L A 0.0000
331 Q A -3.4799
332 D A -3.3296
333 G A -2.7216
334 K A -2.4630
335 T A -1.1815
336 L A 0.0000
337 G A 0.0000
338 L A 0.0000
339 K A -0.4712
340 I A 0.9521
Download PDB file
View in 3Dmol

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 -0.728 4.334 View CSV PDB
4.5 -0.7931 4.3395 View CSV PDB
5.0 -0.8668 4.3443 View CSV PDB
5.5 -0.9382 4.3472 View CSV PDB
6.0 -0.9986 4.3483 View CSV PDB
6.5 -1.0427 4.3487 View CSV PDB
7.0 -1.0701 4.3489 View CSV PDB
7.5 -1.0836 4.3489 View CSV PDB
8.0 -1.0853 4.3489 View CSV PDB
8.5 -1.0738 4.3488 View CSV PDB
9.0 -1.0462 4.3486 View CSV PDB