Project name: 783

Status: done

Started: 2026-05-10 08:50:33
Chain sequence(s) A: SAVVALGQEIRAARKRAGLTQQELADKVGISQPYLSKIERGEVAPSLDVVSKLAKVLHDA
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                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2add26d714bcad5/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:35)
Show buried residues
Minimal score value
-3.3001
Maximal score value
0.7493
Average score
-1.0642
Total score value
-63.8515
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 S A 0.5948
2 A A 0.7493
3 V A 0.6014
4 V A 0.6709
5 A A 0.0592
6 L A -0.0106
7 G A 0.0000
8 Q A -1.8029
9 E A -2.1965
10 I A 0.0000
11 R A -2.4902
12 A A -2.2458
13 A A -2.1035
14 R A 0.0000
15 K A -3.0778
16 R A -2.8277
17 A A -1.9898
18 G A -1.7024
19 L A -1.3860
20 T A -1.4563
21 Q A -1.7344
22 Q A -2.2181
23 E A -2.6282
24 L A 0.0000
25 A A 0.0000
26 D A -3.3001
27 K A -2.8483
28 V A 0.0000
29 G A -1.6506
30 I A -0.7887
31 S A -0.7866
32 Q A -1.4221
33 P A -0.6701
34 Y A -0.5335
35 L A 0.0000
36 S A -1.5127
37 K A -2.0681
38 I A 0.0000
39 E A 0.0000
40 R A -2.4489
41 G A -1.1475
42 E A -2.0652
43 V A -0.6309
44 A A 0.1957
45 P A 0.1205
46 S A 0.2020
47 L A 0.6829
48 D A -1.1005
49 V A 0.0000
50 V A 0.1084
51 S A -0.8066
52 K A -1.5998
53 L A 0.0000
54 A A -1.4992
55 K A -2.5624
56 V A 0.0000
57 L A -2.0071
58 H A -2.3684
59 D A -2.6134
60 A A -1.5357
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 -1.0736 1.5105 View CSV PDB
4.5 -1.1502 1.3796 View CSV PDB
5.0 -1.2512 1.206 View CSV PDB
5.5 -1.3558 1.206 View CSV PDB
6.0 -1.4388 1.206 View CSV PDB
6.5 -1.4818 1.206 View CSV PDB
7.0 -1.486 1.206 View CSV PDB
7.5 -1.4661 1.206 View CSV PDB
8.0 -1.4343 1.206 View CSV PDB
8.5 -1.3945 1.2724 View CSV PDB
9.0 -1.3443 1.3443 View CSV PDB