Project name: 227

Status: done

Started: 2026-05-10 09:27:16
Chain sequence(s) A: SAATEQTLAAIQDCCLHYGINITKDQAQTLLDLGFTVPQIMKVCETKQPTSFAELLSFLT
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 globular. Max 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                                          (00:00:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/496c837a2d968cc/tmp/folded.pdb                (00:00:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)
Show buried residues
Minimal score value
-3.0733
Maximal score value
0.4403
Average score
-0.9423
Total score value
-56.5381
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 -0.8222
2 A A -0.9889
3 A A -1.0039
4 T A -1.3292
5 E A -2.6748
6 Q A -2.1147
7 T A -1.3451
8 L A 0.0000
9 A A -1.7747
10 A A -1.0543
11 I A 0.0000
12 Q A -1.6577
13 D A -1.8459
14 C A -0.8031
15 C A 0.0000
16 L A -0.4149
17 H A -1.0192
18 Y A -0.8589
19 G A -0.8180
20 I A 0.0000
21 N A -1.3807
22 I A 0.0000
23 T A -1.9509
24 K A -3.0733
25 D A -2.9038
26 Q A -2.1374
27 A A 0.0000
28 Q A -2.0902
29 T A -1.2113
30 L A 0.0000
31 L A -0.4703
32 D A -1.2446
33 L A 0.3116
34 G A -0.2709
35 F A 0.1401
36 T A 0.1743
37 V A -0.1945
38 P A -0.5639
39 Q A -1.2286
40 I A 0.0000
41 M A -1.1851
42 K A -2.5919
43 V A -1.7558
44 C A 0.0000
45 E A -3.0121
46 T A -2.2847
47 K A -2.6461
48 Q A -2.6003
49 P A 0.0000
50 T A -0.9385
51 S A -0.7064
52 F A -0.3348
53 A A -0.1469
54 E A -0.8731
55 L A 0.0000
56 L A 0.4403
57 S A 0.0454
58 F A 0.1601
59 L A 0.1815
60 T A 0.3302
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.4845 1.8895 View CSV PDB
4.5 -0.5785 1.7173 View CSV PDB
5.0 -0.6933 1.5193 View CSV PDB
5.5 -0.8092 1.3114 View CSV PDB
6.0 -0.9035 1.1735 View CSV PDB
6.5 -0.9601 1.095 View CSV PDB
7.0 -0.9807 1.0888 View CSV PDB
7.5 -0.979 1.0888 View CSV PDB
8.0 -0.9659 1.0888 View CSV PDB
8.5 -0.9422 1.1145 View CSV PDB
9.0 -0.9032 1.2482 View CSV PDB