Project name: 94r

Status: done

Started: 2026-05-10 14:00:43
Chain sequence(s) A: SAAAVKAAIEKYYQLLYQKPIPASALSFLLDLSAESTLSPMSLVIVYDFLVKKEITTVPAALSLLDKLGI
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                                          (00:00:45)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/14dd8deb590ac9f/tmp/folded.pdb                (00:00:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:12)
Show buried residues
Minimal score value
-2.7023
Maximal score value
1.7394
Average score
-0.5638
Total score value
-39.469
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 -0.1385
2 A A -0.0051
3 A A -0.0743
4 A A -0.1066
5 V A -0.1670
6 K A -1.0174
7 A A -0.8817
8 A A -0.8634
9 I A 0.0000
10 E A -1.9411
11 K A -1.7998
12 Y A -0.1724
13 Y A 0.0000
14 Q A -1.9747
15 L A -0.0165
16 L A 0.5132
17 Y A -0.3920
18 Q A -1.9345
19 K A -2.5061
20 P A -1.7596
21 I A -1.1735
22 P A -0.4734
23 A A -0.0710
24 S A -0.1365
25 A A 0.0000
26 L A -0.4575
27 S A -0.5610
28 F A -0.4129
29 L A 0.0000
30 L A -0.9054
31 D A -2.0767
32 L A 0.0000
33 S A -1.0621
34 A A -1.2976
35 E A -2.1695
36 S A -1.0492
37 T A -0.3676
38 L A 0.2275
39 S A 0.2759
40 P A 0.1036
41 M A 0.7705
42 S A 1.1086
43 L A 0.0000
44 V A 0.0000
45 I A 1.7394
46 V A 1.2631
47 Y A 0.2026
48 D A -1.2666
49 F A -0.6433
50 L A 0.0000
51 V A -0.5169
52 K A -2.3766
53 K A -2.7023
54 E A -2.4374
55 I A -0.7525
56 T A -0.2980
57 T A -0.3994
58 V A 0.0000
59 P A -0.5647
60 A A -0.1338
61 A A 0.0000
62 L A -0.4653
63 S A -1.0296
64 L A -0.8017
65 L A 0.0000
66 D A -1.9971
67 K A -2.0195
68 L A -0.3279
69 G A -0.3581
70 I A 1.3819
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 -0.1337 2.9271 View CSV PDB
4.5 -0.201 2.8456 View CSV PDB
5.0 -0.2874 2.7544 View CSV PDB
5.5 -0.3712 2.6597 View CSV PDB
6.0 -0.4284 2.5637 View CSV PDB
6.5 -0.4471 2.4676 View CSV PDB
7.0 -0.4292 2.3719 View CSV PDB
7.5 -0.3831 2.3313 View CSV PDB
8.0 -0.3196 2.3101 View CSV PDB
8.5 -0.245 2.2947 View CSV PDB
9.0 -0.1594 2.2928 View CSV PDB