Project name: 5821c3e47dfd8f2

Status: done

Started: 2026-02-25 21:49:42
Chain sequence(s) A: MNFGAFSINPAMMAAAQAALQSSWGMMGMLASQ
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5821c3e47dfd8f2/tmp/folded.pdb                (00:00:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)
Show buried residues
Minimal score value
-0.5417
Maximal score value
1.8223
Average score
0.8026
Total score value
26.4844
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
311 M A 0.6078
312 N A -0.0216
313 F A 1.6156
314 G A 0.5161
315 A A 0.8438
316 F A 1.5167
317 S A 0.9710
318 I A 1.7286
319 N A 0.1424
320 P A 0.8985
321 A A 0.9356
322 M A 1.2117
323 M A 1.0859
324 A A 0.0000
325 A A 0.6348
326 A A 0.5531
327 Q A 0.0608
328 A A 0.4184
329 A A 0.4456
330 L A 0.6675
331 Q A 0.1550
332 S A 0.4758
333 S A 0.7610
334 W A 1.3517
335 G A 0.6750
336 M A 1.4109
337 M A 1.8223
338 G A 1.1098
339 M A 1.5058
340 L A 1.6043
341 A A 1.0373
342 S A 0.2849
343 Q A -0.5417
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 2.0249 5.2063 View CSV PDB
4.5 2.0249 5.2063 View CSV PDB
5.0 2.0249 5.2063 View CSV PDB
5.5 2.0249 5.2063 View CSV PDB
6.0 2.0249 5.2063 View CSV PDB
6.5 2.0249 5.2063 View CSV PDB
7.0 2.0249 5.2063 View CSV PDB
7.5 2.0249 5.2063 View CSV PDB
8.0 2.0249 5.2063 View CSV PDB
8.5 2.0249 5.2063 View CSV PDB
9.0 2.0249 5.2063 View CSV PDB