Project name: bc6ab4551dc4ed8

Status: done

Started: 2025-12-26 11:55:04
Chain sequence(s) A: HMDEELLVVVQVNGKLRSKLSVAVGLDEESIKQMALADDKVKVFTDGLQVRKVIYVPGKLVNIVV
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 globular. Max 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                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc6ab4551dc4ed8/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-3.447
Maximal score value
0.7007
Average score
-0.9577
Total score value
-62.2517
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 -1.2784
2 M A -1.0725
3 D A -2.5639
4 E A -2.8836
5 E A -2.0709
6 L A -0.3682
7 L A 0.7007
8 V A 0.0000
9 V A -0.1849
10 V A 0.0000
11 Q A -0.7684
12 V A 0.0000
13 N A -1.5909
14 G A -1.4450
15 K A -1.7572
16 L A -0.2544
17 R A -1.3343
18 S A -1.5840
19 K A -1.3068
20 L A -0.3277
21 S A -0.2314
22 V A 0.0000
23 A A -0.7605
24 V A 0.1681
25 G A -0.4939
26 L A -0.8098
27 D A -2.6932
28 E A -3.3511
29 E A -3.4470
30 S A -2.2796
31 I A 0.0000
32 K A -1.9162
33 Q A -1.8361
34 M A -0.9334
35 A A 0.0000
36 L A -0.6246
37 A A -1.0773
38 D A -1.9310
39 D A -2.7367
40 K A -2.5770
41 V A 0.0000
42 K A -1.6955
43 V A -0.0848
44 F A 0.0373
45 T A 0.0000
46 D A -1.4680
47 G A -0.6755
48 L A -0.0156
49 Q A -1.0455
50 V A -0.5395
51 R A -2.0330
52 K A -1.9604
53 V A -0.6335
54 I A 0.3458
55 Y A -0.3596
56 V A -0.0345
57 P A -0.7712
58 G A -0.6961
59 K A -1.2346
60 L A -0.2324
61 V A 0.0000
62 N A -0.3532
63 I A 0.0000
64 V A -0.7756
65 V A -0.4052
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 -0.9128 1.6155 View CSV PDB
4.5 -1.0527 1.2982 View CSV PDB
5.0 -1.2153 1.0523 View CSV PDB
5.5 -1.372 0.969 View CSV PDB
6.0 -1.4901 0.9271 View CSV PDB
6.5 -1.5431 0.9446 View CSV PDB
7.0 -1.5331 1.0138 View CSV PDB
7.5 -1.4848 1.1141 View CSV PDB
8.0 -1.4157 1.2312 View CSV PDB
8.5 -1.328 1.3612 View CSV PDB
9.0 -1.2186 1.5023 View CSV PDB