Project name: 4aa09c89833fd4d

Status: done

Started: 2026-08-16 15:32:15
Chain sequence(s) A: MNSDSECPLSHDGYCLHDGVCMYIEALDKYACNCVVGYIGERCQYRDLKWWELR
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4aa09c89833fd4d/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-2.6716
Maximal score value
1.9463
Average score
-0.534
Total score value
-28.8344
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
1 M A 0.1159
2 N A -1.6581
3 S A -1.6523
4 D A -2.6716
5 S A -2.0387
6 E A -1.7942
7 C A -0.6265
8 P A -0.1490
9 L A 0.4070
10 S A -0.2164
11 H A -0.8768
12 D A -1.3247
13 G A -1.1780
14 Y A -0.5639
15 C A -0.8419
16 L A -0.4683
17 H A -0.5462
18 D A -1.2210
19 G A 0.1593
20 V A 0.6293
21 C A -0.0002
22 M A -0.4050
23 Y A -0.8541
24 I A -0.7097
25 E A -1.8507
26 A A -0.6163
27 L A -0.0280
28 D A -1.9973
29 K A -1.4123
30 Y A -0.7202
31 A A -0.2261
32 C A -0.1443
33 N A -0.3483
34 C A 0.4264
35 V A 1.4880
36 V A 1.9463
37 G A 0.0000
38 Y A 0.8901
39 I A 1.1318
40 G A -0.6529
41 E A -1.8592
42 R A -1.1530
43 C A 0.0000
44 Q A -0.2987
45 Y A 0.6335
46 R A -0.1946
47 D A 0.0042
48 L A 0.3137
49 K A -1.4567
50 W A -0.1784
51 W A -0.5798
52 E A -1.6012
53 L A -0.1929
54 R A -1.6724
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 0.0423 2.0568 View CSV PDB
4.5 -0.1136 2.009 View CSV PDB
5.0 -0.3108 1.9556 View CSV PDB
5.5 -0.5248 1.9031 View CSV PDB
6.0 -0.7301 1.8545 View CSV PDB
6.5 -0.9044 1.8065 View CSV PDB
7.0 -1.0354 1.7545 View CSV PDB
7.5 -1.1276 1.6987 View CSV PDB
8.0 -1.1921 1.6429 View CSV PDB
8.5 -1.2329 1.5927 View CSV PDB
9.0 -1.2464 1.5548 View CSV PDB