Project name: 237

Status: done

Started: 2026-05-10 09:28:16
Chain sequence(s) A: SLAAQASTLFRQGLKLYTQEKYAEAIDCFSKAKVLFEQVGDLESAAACADAIAACEDKLA
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee6798c1dacc228/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:34)
Show buried residues
Minimal score value
-3.1974
Maximal score value
0.3716
Average score
-1.1393
Total score value
-68.3595
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 0.0729
2 L A 0.3716
3 A A -0.2183
4 A A -0.1044
5 Q A -0.6277
6 A A 0.0000
7 S A -0.5330
8 T A -0.6045
9 L A -1.1089
10 F A -0.9957
11 R A -1.6111
12 Q A -1.5391
13 G A 0.0000
14 L A -0.7931
15 K A -2.2999
16 L A -2.1295
17 Y A -1.7834
18 T A -1.6243
19 Q A -2.5735
20 E A -3.1974
21 K A -2.8781
22 Y A -2.2117
23 A A -1.8070
24 E A -2.7992
25 A A 0.0000
26 I A -1.4558
27 D A -2.5254
28 C A -1.6536
29 F A 0.0000
30 S A -1.0353
31 K A -1.3921
32 A A 0.0000
33 K A -0.8429
34 V A 0.3454
35 L A -0.3493
36 F A 0.0000
37 E A -1.6806
38 Q A -1.1510
39 V A -0.0508
40 G A -0.9850
41 D A -1.2700
42 L A -0.4161
43 E A -1.6264
44 S A -1.1781
45 A A 0.0000
46 A A -0.9858
47 A A -0.8101
48 C A 0.0000
49 A A -0.9823
50 D A -1.8320
51 A A -0.8355
52 I A -1.3083
53 A A -1.5649
54 A A -1.6673
55 C A 0.0000
56 E A -2.7199
57 D A -2.9364
58 K A -2.6696
59 L A -0.9157
60 A A -0.8694
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 -0.5981 1.2649 View CSV PDB
4.5 -0.7356 1.0833 View CSV PDB
5.0 -0.9226 0.8261 View CSV PDB
5.5 -1.1282 0.604 View CSV PDB
6.0 -1.3133 0.604 View CSV PDB
6.5 -1.4436 0.604 View CSV PDB
7.0 -1.5065 0.604 View CSV PDB
7.5 -1.5152 0.604 View CSV PDB
8.0 -1.4913 0.604 View CSV PDB
8.5 -1.4478 0.604 View CSV PDB
9.0 -1.3857 0.604 View CSV PDB