Project name: 374e596092f683d

Status: done

Started: 2025-12-26 14:20:53
Chain sequence(s) A: HMTVRIEVRSTPPSAEVVREGKVVGTTPLTLKLAPGEKTRLVLRKDGFEEVERVVSASNQTAINVELTAEP
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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/374e596092f683d/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:23)
Show buried residues
Minimal score value
-4.0644
Maximal score value
0.8318
Average score
-1.2787
Total score value
-90.7868
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 -0.4868
2 M A 0.1936
3 T A -0.7718
4 V A -1.5676
5 R A -2.5527
6 I A 0.0000
7 E A -1.7674
8 V A 0.0000
9 R A -2.2892
10 S A -1.9944
11 T A -1.5124
12 P A -0.8659
13 P A -1.0962
14 S A -0.9028
15 A A 0.0000
16 E A -0.8948
17 V A 0.0000
18 V A 0.0000
19 R A -1.6671
20 E A -2.0599
21 G A -1.6053
22 K A -1.2993
23 V A 0.8318
24 V A 0.7539
25 G A 0.3294
26 T A -0.3269
27 T A 0.0000
28 P A -1.1188
29 L A -0.5471
30 T A -1.1562
31 L A 0.0000
32 K A -2.3556
33 L A 0.0000
34 A A -1.1427
35 P A -1.2171
36 G A -1.4525
37 E A -1.8418
38 K A -2.1991
39 T A 0.0000
40 R A -2.6648
41 L A 0.0000
42 V A -1.9122
43 L A 0.0000
44 R A -2.8381
45 K A -2.7794
46 D A -3.0396
47 G A -2.5439
48 F A -2.9359
49 E A -4.0644
50 E A -3.8354
51 V A 0.0000
52 E A -3.0889
53 R A -2.0183
54 V A -0.6908
55 V A 0.0000
56 S A -1.6366
57 A A 0.0000
58 S A -1.5618
59 N A -1.8271
60 Q A -1.7284
61 T A -1.2800
62 A A -1.3291
63 I A -1.2626
64 N A -2.3457
65 V A 0.0000
66 E A -2.5251
67 L A 0.0000
68 T A -1.8718
69 A A -2.0713
70 E A -2.9928
71 P A -1.3601
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 -1.1202 1.6202 View CSV PDB
4.5 -1.2226 1.4857 View CSV PDB
5.0 -1.3516 1.2796 View CSV PDB
5.5 -1.4839 1.0278 View CSV PDB
6.0 -1.5921 0.8416 View CSV PDB
6.5 -1.6529 0.8065 View CSV PDB
7.0 -1.6632 0.7953 View CSV PDB
7.5 -1.6393 0.7999 View CSV PDB
8.0 -1.5982 0.8115 View CSV PDB
8.5 -1.5488 0.8255 View CSV PDB
9.0 -1.4938 0.8521 View CSV PDB