Project name: 300

Status: done

Started: 2026-05-10 09:40:46
Chain sequence(s) A: ALTPLEQQVLDHLQANGPATGSQLAAALDLLPSTIGSALLHLAEKGLVSRDPATGLWSVS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:00:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/223f39030bb86a4/tmp/folded.pdb                (00:00:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)
Show buried residues
Minimal score value
-2.5131
Maximal score value
1.2556
Average score
-0.6823
Total score value
-40.9394
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 A A 0.0114
2 L A -0.1271
3 T A -0.2217
4 P A -0.4284
5 L A -0.3177
6 E A 0.0000
7 Q A -1.3235
8 Q A -1.6372
9 V A 0.0000
10 L A 0.0000
11 D A -2.5131
12 H A -1.8552
13 L A 0.0000
14 Q A -2.1327
15 A A -1.6465
16 N A -1.9726
17 G A -1.2436
18 P A -1.0719
19 A A -0.8452
20 T A -0.8757
21 G A -0.6791
22 S A -0.5651
23 Q A -1.4521
24 L A 0.0000
25 A A 0.0000
26 A A -0.5843
27 A A -0.6034
28 L A -0.4817
29 D A -1.1576
30 L A 0.4820
31 L A 1.2556
32 P A 0.0510
33 S A 0.1372
34 T A 0.5427
35 I A 0.0000
36 G A 0.0207
37 S A -0.0373
38 A A 0.0000
39 L A 0.0000
40 L A -0.1902
41 H A -1.0653
42 L A 0.0000
43 A A -1.3481
44 E A -2.3016
45 K A -1.8365
46 G A -1.1911
47 L A -0.3000
48 V A 0.0000
49 S A -1.4141
50 R A -2.3134
51 D A -2.1016
52 P A -1.2755
53 A A -0.6537
54 T A -0.6516
55 G A -0.9658
56 L A -0.8623
57 W A 0.0000
58 S A -0.7984
59 V A -0.2649
60 S A -0.1332
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 -0.0389 2.8013 View CSV PDB
4.5 -0.0813 2.7635 View CSV PDB
5.0 -0.1353 2.7004 View CSV PDB
5.5 -0.1953 2.6197 View CSV PDB
6.0 -0.2568 2.5309 View CSV PDB
6.5 -0.3181 2.4392 View CSV PDB
7.0 -0.3765 2.3465 View CSV PDB
7.5 -0.4284 2.2538 View CSV PDB
8.0 -0.472 2.1616 View CSV PDB
8.5 -0.5064 2.0713 View CSV PDB
9.0 -0.5305 1.9864 View CSV PDB