Project name: ID-523

Status: done

Started: 2026-07-13 15:00:51
Chain sequence(s) A: MESVSPEPLILLRITIHSLAGWIKQHVAHCNVRFWHCADGAWSQLFDAEHFTFPNGKRTTSIPKKV
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                                          (00:00:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/36415dd181419f2/tmp/folded.pdb                (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)
Show buried residues
Minimal score value
-2.8971
Maximal score value
3.4264
Average score
-0.253
Total score value
-16.6999
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 0.3351
2 E A -0.9444
3 S A -0.0665
4 V A 0.8490
5 S A -0.2993
6 P A -0.6245
7 E A -1.1837
8 P A 0.3167
9 L A 2.5377
10 I A 3.4264
11 L A 3.2846
12 L A 2.4290
13 R A 0.0306
14 I A 0.6163
15 T A 0.1986
16 I A 0.5584
17 H A -0.3794
18 S A 0.0653
19 L A 0.2038
20 A A -0.3090
21 G A -0.8162
22 W A -0.1675
23 I A -0.2006
24 K A -1.7681
25 Q A -1.6868
26 H A -0.9564
27 V A 0.0675
28 A A -0.4919
29 H A -0.6908
30 C A -0.3270
31 N A -0.9721
32 V A 0.1450
33 R A -0.7604
34 F A 1.1222
35 W A 1.2746
36 H A 0.0469
37 C A 0.2327
38 A A -0.6246
39 D A -1.7751
40 G A -1.2420
41 A A -0.4112
42 W A 0.0056
43 S A -0.6565
44 Q A -0.6752
45 L A 0.6949
46 F A -0.1637
47 D A -1.7840
48 A A -1.2457
49 E A -1.6806
50 H A -1.1248
51 F A 1.0253
52 T A 0.0910
53 F A 0.6012
54 P A -0.2955
55 N A -1.8531
56 G A -2.0231
57 K A -2.8971
58 R A -2.5854
59 T A -0.9890
60 T A -0.2933
61 S A 0.1993
62 I A 1.0777
63 P A -0.4942
64 K A -1.6730
65 K A -1.4736
66 V A 0.4700
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 0.2408 5.1419 View CSV PDB
4.5 0.178 5.0985 View CSV PDB
5.0 0.1058 5.0416 View CSV PDB
5.5 0.0479 4.9807 View CSV PDB
6.0 0.0282 4.9251 View CSV PDB
6.5 0.0538 4.8843 View CSV PDB
7.0 0.1074 4.862 View CSV PDB
7.5 0.1656 4.8528 View CSV PDB
8.0 0.2208 4.8495 View CSV PDB
8.5 0.2763 4.8485 View CSV PDB
9.0 0.3372 4.8481 View CSV PDB