Project name: 898

Status: done

Started: 2026-05-07 14:36:57
Chain sequence(s) A: SDSEIIDQALAILESEGISVDRDTAQSVLDFYKSKGITLTAEQLAEAIKLGLQGIVKLPA
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                                          (00:01:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/43e9dcdba317f03/tmp/folded.pdb                (00:01:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-2.9617
Maximal score value
1.3803
Average score
-1.141
Total score value
-68.4622
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 -1.4631
2 D A -2.1012
3 S A -2.1180
4 E A -2.8002
5 I A -2.0553
6 I A 0.0000
7 D A -2.5460
8 Q A -2.2456
9 A A 0.0000
10 L A -1.7727
11 A A -1.3989
12 I A -1.5473
13 L A 0.0000
14 E A -2.4355
15 S A -1.8614
16 E A -2.5070
17 G A -1.8128
18 I A -0.8431
19 S A -1.1977
20 V A -1.2897
21 D A -2.7721
22 R A -2.9617
23 D A -2.9562
24 T A -1.9690
25 A A 0.0000
26 Q A -2.0963
27 S A -1.2758
28 V A -0.6944
29 L A 0.0000
30 D A -1.8276
31 F A -0.7661
32 Y A 0.0000
33 K A -2.2465
34 S A -1.8132
35 K A -2.2207
36 G A -1.7146
37 I A -0.8257
38 T A -0.9338
39 L A 0.0000
40 T A -1.2237
41 A A -2.0539
42 E A -2.6553
43 Q A -2.3287
44 L A 0.0000
45 A A 0.0000
46 E A -2.6961
47 A A -0.9854
48 I A 0.0000
49 K A -0.6670
50 L A -0.2586
51 G A 0.1153
52 L A 0.8027
53 Q A -0.3524
54 G A 0.0871
55 I A 0.8897
56 V A 1.3803
57 K A -0.3176
58 L A 0.5689
59 P A 0.1858
60 A A 0.1159
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 -0.6897 1.5343 View CSV PDB
4.5 -0.8525 1.5096 View CSV PDB
5.0 -1.0511 1.4732 View CSV PDB
5.5 -1.2589 1.4337 View CSV PDB
6.0 -1.446 1.4034 View CSV PDB
6.5 -1.5868 1.3953 View CSV PDB
7.0 -1.6735 1.4153 View CSV PDB
7.5 -1.7186 1.5326 View CSV PDB
8.0 -1.7366 1.7917 View CSV PDB
8.5 -1.731 2.0532 View CSV PDB
9.0 -1.6988 2.3131 View CSV PDB