Project name: 960

Status: done

Started: 2026-05-10 09:03:11
Chain sequence(s) A: AAAALQQQILALLQAQGPMTAAQLAAALSLPLPSVQAALLSLVCAGKVTCDADGVYALAP
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                                          (00:00:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/24365a0b58a9775/tmp/folded.pdb                (00:00:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:43)
Show buried residues
Minimal score value
-2.2134
Maximal score value
1.7289
Average score
-0.3278
Total score value
-19.6688
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 0.0162
2 A A -0.1618
3 A A -0.3637
4 A A -0.5310
5 L A -0.4858
6 Q A -0.9389
7 Q A -1.5892
8 Q A -1.5795
9 I A 0.0000
10 L A -0.8995
11 A A -0.9554
12 L A -0.7987
13 L A 0.0000
14 Q A -1.4266
15 A A -1.0307
16 Q A -1.5264
17 G A -0.9748
18 P A -0.5305
19 M A -0.3189
20 T A -0.4435
21 A A 0.0000
22 A A -0.1564
23 Q A -0.8111
24 L A 0.0000
25 A A 0.0000
26 A A -0.0063
27 A A 0.0040
28 L A 0.1962
29 S A 0.2102
30 L A 0.7256
31 P A 0.3952
32 L A 0.6859
33 P A 0.1120
34 S A 0.2666
35 V A 0.0000
36 Q A 0.2256
37 A A 0.4774
38 A A 0.0000
39 L A 0.0000
40 L A 1.7289
41 S A 0.7045
42 L A 0.0000
43 V A 0.9982
44 C A 0.9690
45 A A 0.0750
46 G A -0.5994
47 K A -1.4377
48 V A 0.0000
49 T A -0.1651
50 C A -0.4046
51 D A -2.0838
52 A A -1.5698
53 D A -2.2134
54 G A -1.2380
55 V A -0.7311
56 Y A 0.0000
57 A A -0.4001
58 L A -0.2145
59 A A -0.4010
60 P A -0.4721
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 0.7335 3.1425 View CSV PDB
4.5 0.7022 3.1425 View CSV PDB
5.0 0.6673 3.1425 View CSV PDB
5.5 0.6322 3.1425 View CSV PDB
6.0 0.601 3.1425 View CSV PDB
6.5 0.5767 3.1425 View CSV PDB
7.0 0.5595 3.1425 View CSV PDB
7.5 0.5478 3.1425 View CSV PDB
8.0 0.5418 3.1425 View CSV PDB
8.5 0.5429 3.1425 View CSV PDB
9.0 0.5508 3.1425 View CSV PDB