Project name: 8e29d338c1a2b

Status: done

Started: 2025-12-26 14:07:58
Chain sequence(s) A: HMKKNVERGMSKEEVVAILGEPKLTSFDAYGDKWEYIKTSNFITGEAKYITVLFDRSGKVVQYDTKIT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8e29d338c1a2b/tmp/folded.pdb                  (00:03:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:25)
Show buried residues
Minimal score value
-3.5996
Maximal score value
2.5062
Average score
-0.8159
Total score value
-55.4818
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 H A -1.1429
2 M A -0.8684
3 K A -2.4762
4 K A -2.8835
5 N A -2.7443
6 V A 0.0000
7 E A -3.5996
8 R A -3.0257
9 G A -2.2311
10 M A 0.0000
11 S A -1.9554
12 K A -1.9425
13 E A -2.4077
14 E A -1.8471
15 V A 0.0000
16 V A -0.8353
17 A A -0.7499
18 I A -0.8402
19 L A -0.6280
20 G A -1.0705
21 E A -2.1981
22 P A -1.3999
23 K A -1.6261
24 L A 0.0125
25 T A -0.1262
26 S A 0.1705
27 F A 0.5246
28 D A -0.9965
29 A A -0.2561
30 Y A 0.1838
31 G A -0.7851
32 D A -0.7354
33 K A -0.6880
34 W A 0.0000
35 E A -1.0446
36 Y A 0.0000
37 I A -0.1536
38 K A -0.8766
39 T A -0.0890
40 S A -0.0907
41 N A 0.6061
42 F A 2.3361
43 I A 2.5062
44 T A 0.8706
45 G A 0.2935
46 E A -0.3113
47 A A -0.5060
48 K A -0.7067
49 Y A -0.3668
50 I A 0.0000
51 T A -0.7208
52 V A 0.0000
53 L A -0.8449
54 F A 0.0000
55 D A -1.4284
56 R A -1.9900
57 S A -1.5367
58 G A -1.7309
59 K A -2.5528
60 V A 0.0000
61 V A -1.3572
62 Q A -1.4717
63 Y A -1.1059
64 D A -1.4924
65 T A -1.0645
66 K A -1.2998
67 I A 0.0288
68 T A -0.2135
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 -0.7867 5.2541 View CSV PDB
4.5 -0.8783 5.2287 View CSV PDB
5.0 -0.989 5.1956 View CSV PDB
5.5 -1.0935 5.1602 View CSV PDB
6.0 -1.1612 5.1281 View CSV PDB
6.5 -1.1686 5.1046 View CSV PDB
7.0 -1.1172 5.0918 View CSV PDB
7.5 -1.0284 5.0866 View CSV PDB
8.0 -0.9203 5.0847 View CSV PDB
8.5 -0.8001 5.0841 View CSV PDB
9.0 -0.6697 5.0839 View CSV PDB