Project name: 304605b0101939d

Status: done

Started: 2025-12-26 14:24:17
Chain sequence(s) A: HMQVTDLVVPFDRGDILASIHREGEVVLSQDHPDGMHIRARLSEASAGRLREFVVQVDDEGNLRSH
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 partially or entirely disordered. Average 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                                          (00:01:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/304605b0101939d/tmp/folded.pdb                (00:01:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:57)
Show buried residues
Minimal score value
-3.2653
Maximal score value
1.6377
Average score
-1.2693
Total score value
-83.773
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 -1.5844
2 M A -1.1713
3 Q A -0.9024
4 V A 0.3090
5 T A 0.0000
6 D A 0.0000
7 L A 0.0000
8 V A -0.3756
9 V A 0.0000
10 P A -0.3935
11 F A 0.1232
12 D A -1.5096
13 R A -1.5258
14 G A -1.4124
15 D A -2.0636
16 I A -1.3823
17 L A -0.8044
18 A A -1.5919
19 S A -1.6744
20 I A 0.0000
21 H A -2.5837
22 R A -3.0914
23 E A -2.8839
24 G A -2.3659
25 E A -2.1589
26 V A -0.1390
27 V A 1.6377
28 L A 0.9392
29 S A -0.1648
30 Q A -1.5339
31 D A -2.2903
32 H A -1.6402
33 P A -1.3650
34 D A -1.8514
35 G A 0.0000
36 M A -0.8426
37 H A 0.0000
38 I A 0.0000
39 R A 0.3416
40 A A 0.0000
41 R A -1.6487
42 L A 0.0000
43 S A -1.9472
44 E A -2.4422
45 A A -1.6344
46 S A 0.0000
47 A A 0.0000
48 G A -2.3441
49 R A -2.9400
50 L A 0.0000
51 R A -3.0060
52 E A -2.7457
53 F A 0.0000
54 V A -0.7136
55 V A -0.8478
56 Q A -1.8297
57 V A -2.1343
58 D A -3.0509
59 D A -3.2653
60 E A -3.2380
61 G A -2.6537
62 N A -2.8461
63 L A -2.1681
64 R A -2.8022
65 S A -1.8431
66 H A -1.7200
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 -1.0989 4.4388 View CSV PDB
4.5 -1.2303 4.176 View CSV PDB
5.0 -1.3895 3.8502 View CSV PDB
5.5 -1.5556 3.4928 View CSV PDB
6.0 -1.7129 3.1222 View CSV PDB
6.5 -1.8527 2.747 View CSV PDB
7.0 -1.973 2.3721 View CSV PDB
7.5 -2.078 2.0028 View CSV PDB
8.0 -2.1704 1.6491 View CSV PDB
8.5 -2.246 1.329 View CSV PDB
9.0 -2.2993 1.0681 View CSV PDB