Project name: 155ee358736d1e1

Status: done

Started: 2026-03-04 13:07:20
Chain sequence(s) A: VQIVYKPVDLSKVTSKCGSLGNIHHKPGGGQVEVKSEKLDFKDRVQSKIGSLDNITHVPGGGNKKIETHKLTF
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/155ee358736d1e1/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:44)
Show buried residues
Minimal score value
-3.0825
Maximal score value
2.3794
Average score
-0.6927
Total score value
-50.5705
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
306 V A 1.4828
307 Q A 0.7306
308 I A 2.3794
309 V A 2.0813
310 Y A 1.4192
311 K A -0.7533
312 P A -0.3838
313 V A 0.7093
314 D A -0.4555
315 L A 0.6699
316 S A -0.6592
317 K A -1.0950
318 V A -0.6692
319 T A -0.9467
320 S A -1.3663
321 K A -1.7399
322 C A -0.2978
323 G A -0.3468
324 S A -0.0242
325 L A 1.2589
326 G A -0.1825
327 N A -0.7696
328 I A 0.3131
329 H A -1.6409
330 H A -2.0160
331 K A -2.8508
332 P A -2.0832
333 G A -1.5563
334 G A -1.4339
335 G A -0.9361
336 Q A -1.1891
337 V A -0.0248
338 E A -1.2188
339 V A -0.2424
340 K A -2.0647
341 S A -1.8181
342 E A -2.7029
343 K A -2.2525
344 L A -0.2430
345 D A -0.8493
346 F A -0.2296
347 K A -2.3325
348 D A -3.0825
349 R A -2.8284
350 V A -1.3875
351 Q A -1.8652
352 S A -0.8164
353 K A -1.1835
354 I A 0.7321
355 G A 0.0696
356 S A -0.3361
357 L A 0.2300
358 D A -1.3274
359 N A -1.3377
360 I A 0.7913
361 T A 0.2837
362 H A -0.2114
363 V A 0.7952
364 P A -0.3955
365 G A -0.6810
366 G A -1.3267
367 G A -1.4678
368 N A -2.1427
369 K A -2.4396
370 K A -2.0492
371 I A -0.3549
372 E A -1.7439
373 T A -1.2452
374 H A -1.8645
375 K A -1.6763
376 L A 0.9646
377 T A 1.2794
378 F A 2.3772
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 likely a peptide. Results may be inaccurate. The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.81 4.8593 View CSV PDB
4.5 -0.8747 4.8593 View CSV PDB
5.0 -0.9456 4.8593 View CSV PDB
5.5 -0.9934 4.8593 View CSV PDB
6.0 -0.9904 4.8593 View CSV PDB
6.5 -0.929 4.8593 View CSV PDB
7.0 -0.8247 4.8593 View CSV PDB
7.5 -0.6991 4.8593 View CSV PDB
8.0 -0.5637 4.8593 View CSV PDB
8.5 -0.4203 4.8593 View CSV PDB
9.0 -0.2667 4.8593 View CSV PDB