Project name: a8ed2d7333b3872

Status: done

Started: 2025-12-26 12:07:42
Chain sequence(s) A: HMAQQAAGVAEQVNTWAGWKAAGYEVLHGTKALFQVVLIHSSKGDGQTYRASFFAASQVKPL
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                                          (00:01:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a8ed2d7333b3872/tmp/folded.pdb                (00:01:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:41)
Show buried residues
Minimal score value
-2.7142
Maximal score value
1.5737
Average score
-0.5661
Total score value
-35.1
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 -0.8248
2 M A 0.1267
3 A A -0.2757
4 Q A -1.0811
5 Q A -1.3194
6 A A -0.5462
7 A A -0.2458
8 G A -0.8832
9 V A -0.6339
10 A A -0.8645
11 E A -1.4473
12 Q A -1.6375
13 V A 0.0000
14 N A -0.5082
15 T A 0.0007
16 W A 0.3434
17 A A -0.1386
18 G A -0.3193
19 W A 0.0000
20 K A -0.9114
21 A A -0.5002
22 A A -0.2175
23 G A -0.2709
24 Y A -0.0817
25 E A -0.7361
26 V A -0.4575
27 L A -0.5626
28 H A -1.2133
29 G A -1.1837
30 T A -1.0216
31 K A -1.5450
32 A A -0.4371
33 L A 0.4023
34 F A -0.0849
35 Q A -0.6805
36 V A 0.4346
37 V A 0.8015
38 L A 1.0850
39 I A 1.5737
40 H A -0.1174
41 S A -0.7170
42 S A -1.3612
43 K A -2.5983
44 G A -2.4212
45 D A -2.7142
46 G A -2.0967
47 Q A -1.9701
48 T A -0.6817
49 Y A -0.2015
50 R A -1.0016
51 A A -0.4660
52 S A -0.4751
53 F A -0.0852
54 F A 0.0238
55 A A 0.0000
56 A A -0.7382
57 S A -0.5722
58 Q A -0.4602
59 V A -0.4240
60 K A -0.8313
61 P A -0.1603
62 L A 0.8312
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 -0.4877 2.0074 View CSV PDB
4.5 -0.5113 1.9784 View CSV PDB
5.0 -0.5273 1.9427 View CSV PDB
5.5 -0.5209 1.9127 View CSV PDB
6.0 -0.4797 1.9056 View CSV PDB
6.5 -0.4058 1.9351 View CSV PDB
7.0 -0.3156 1.9986 View CSV PDB
7.5 -0.2227 2.0821 View CSV PDB
8.0 -0.13 2.2574 View CSV PDB
8.5 -0.0371 2.4672 View CSV PDB
9.0 0.0544 2.6717 View CSV PDB