Project name: dbc152b0722aa96

Status: done

Started: 2025-12-26 14:21:31
Chain sequence(s) A: HMLTAQQQKAAADAATAARNLDTYRQLLKLHNDEMVVTMGKDIVQRFPHSDAAKEVMQTLPAIEKRYKE
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/dbc152b0722aa96/tmp/folded.pdb                (00:04:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:44)
Show buried residues
Minimal score value
-3.5722
Maximal score value
0.8772
Average score
-1.4732
Total score value
-101.6518
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 -0.2110
2 M A 0.8772
3 L A 0.4218
4 T A -0.5531
5 A A -1.2368
6 Q A -2.3557
7 Q A -2.1480
8 Q A -2.4424
9 K A -2.9859
10 A A -2.1375
11 A A -1.3861
12 A A -1.4168
13 D A -1.9774
14 A A -1.4692
15 A A -1.0364
16 T A -1.1461
17 A A 0.0000
18 A A -1.7489
19 R A -2.6573
20 N A -2.1215
21 L A 0.0000
22 D A -2.7000
23 T A -1.9693
24 Y A 0.0000
25 R A -2.3098
26 Q A -2.1519
27 L A 0.0000
28 L A -1.4809
29 K A -1.8245
30 L A -0.2163
31 H A -1.4879
32 N A -1.3971
33 D A -1.9585
34 E A -2.1756
35 M A -0.5934
36 V A 0.0000
37 V A 0.0000
38 T A -1.1497
39 M A -1.1624
40 G A 0.0000
41 K A -2.4341
42 D A -3.1277
43 I A 0.0000
44 V A -2.3796
45 Q A -2.9893
46 R A -3.2465
47 F A 0.0000
48 P A -2.2371
49 H A -2.2217
50 S A 0.0000
51 D A -2.6827
52 A A 0.0000
53 A A 0.0000
54 K A -2.8879
55 E A -1.9864
56 V A 0.0000
57 M A -1.2768
58 Q A -1.6389
59 T A -0.8796
60 L A 0.0000
61 P A -1.1130
62 A A -1.1888
63 I A 0.0000
64 E A -2.4588
65 K A -3.4604
66 R A -3.5485
67 Y A -2.6257
68 K A -3.5722
69 E A -3.3877
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 -1.7205 0.6046 View CSV PDB
4.5 -1.8064 0.5886 View CSV PDB
5.0 -1.9002 0.6 View CSV PDB
5.5 -1.9781 0.6671 View CSV PDB
6.0 -2.0149 0.7807 View CSV PDB
6.5 -1.9983 0.9047 View CSV PDB
7.0 -1.9416 0.9906 View CSV PDB
7.5 -1.8669 1.0312 View CSV PDB
8.0 -1.7842 1.0463 View CSV PDB
8.5 -1.6919 1.0881 View CSV PDB
9.0 -1.5848 1.2217 View CSV PDB