Project name: a7dd6aa17b6ecff

Status: done

Started: 2025-12-26 14:13:21
Chain sequence(s) A: HMDNVADQLKELLDMYEFSMDTLSKYLQLPVEQIRKLSEGDVGFLPEDPIYRFNIFNKITFLY
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[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                                          (00:02:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a7dd6aa17b6ecff/tmp/folded.pdb                (00:02:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:38)
Show buried residues
Minimal score value
-3.5381
Maximal score value
1.9889
Average score
-0.8812
Total score value
-55.5145
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 -1.8109
2 M A -1.8364
3 D A -3.3235
4 N A -3.0715
5 V A 0.0000
6 A A 0.0000
7 D A -3.3614
8 Q A -1.7061
9 L A 0.0000
10 K A -2.8295
11 E A -1.5849
12 L A 0.0000
13 L A -1.4225
14 D A -1.9323
15 M A -0.2452
16 Y A 0.0539
17 E A -1.4664
18 F A -0.3860
19 S A -0.5233
20 M A -1.2036
21 D A -1.9012
22 T A -1.2687
23 L A 0.0000
24 S A -1.9583
25 K A -2.3316
26 Y A -1.1185
27 L A 0.0000
28 Q A -1.6789
29 L A 0.0000
30 P A -1.4481
31 V A -1.5732
32 E A -2.3619
33 Q A -2.1884
34 I A 0.0000
35 R A -3.0841
36 K A -3.1709
37 L A 0.0000
38 S A 0.0000
39 E A -3.5381
40 G A -2.8475
41 D A -2.0016
42 V A -0.9777
43 G A -0.8417
44 F A -0.3455
45 L A 0.0000
46 P A -1.1901
47 E A -2.2339
48 D A -1.2467
49 P A 0.1049
50 I A 1.9021
51 Y A 0.8770
52 R A 0.3717
53 F A 1.6448
54 N A 0.0990
55 I A 0.0000
56 F A 0.0276
57 N A -0.5568
58 K A -0.0589
59 I A 0.0000
60 T A 0.5875
61 F A 1.9889
62 L A 1.6563
63 Y A 1.7976
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 0.1291 5.1265 View CSV PDB
4.5 -0.0205 5.0013 View CSV PDB
5.0 -0.2012 4.895 View CSV PDB
5.5 -0.3892 4.8579 View CSV PDB
6.0 -0.5608 4.8247 View CSV PDB
6.5 -0.6972 4.798 View CSV PDB
7.0 -0.793 4.7777 View CSV PDB
7.5 -0.8559 4.7628 View CSV PDB
8.0 -0.8952 4.7546 View CSV PDB
8.5 -0.9122 4.7563 View CSV PDB
9.0 -0.9031 4.7685 View CSV PDB