Project name: 72add6eabf076f6

Status: done

Started: 2026-06-23 11:35:50
Chain sequence(s) A: MLSDEDFKAVFGMTRSAFANLPLWKQQNLKKEKGLF
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/72add6eabf076f6/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)
Show buried residues
Minimal score value
-4.0387
Maximal score value
1.8376
Average score
-1.1613
Total score value
-41.8057
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
41 M A 0.9443
42 L A -0.5437
43 S A -2.1603
44 D A -3.5867
45 E A -4.0387
46 D A -3.1318
47 F A 0.0000
48 K A -3.1723
49 A A -1.7629
50 V A -1.1743
51 F A -0.8086
52 G A -0.3628
53 M A 0.1662
54 T A -1.1832
55 R A -1.6861
56 S A -0.9212
57 A A -0.6323
58 F A 0.0000
59 A A -0.9570
60 N A -1.2718
61 L A -0.2432
62 P A 0.0456
63 L A 0.9481
64 W A 0.7151
65 K A -0.8800
66 Q A -1.3911
67 Q A -2.0309
68 N A -2.3675
69 L A -1.8797
70 K A -2.6217
71 K A -2.9966
72 E A -3.1352
73 K A -1.9339
74 G A -0.5348
75 L A 0.9457
76 F A 1.8376
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 -0.6874 3.9229 View CSV PDB
4.5 -0.8007 3.8663 View CSV PDB
5.0 -0.9393 3.7966 View CSV PDB
5.5 -1.0743 3.7305 View CSV PDB
6.0 -1.1687 3.6946 View CSV PDB
6.5 -1.1917 3.7129 View CSV PDB
7.0 -1.1422 3.7864 View CSV PDB
7.5 -1.044 3.8978 View CSV PDB
8.0 -0.9197 4.0437 View CSV PDB
8.5 -0.7785 4.2084 View CSV PDB
9.0 -0.6189 4.3712 View CSV PDB