Project name: 42cf281fae376a1

Status: done

Started: 2025-12-26 14:06:02
Chain sequence(s) A: HMQQKPMYTYDIMRRVEEITKGALTFNTLYIAIYRLKEFGYVEEFERRLSEDNHARVYFTITESGRQ
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.         (00:00:04)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/42cf281fae376a1/tmp/folded.pdb                (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:45)
Show buried residues
Minimal score value
-3.1402
Maximal score value
1.0236
Average score
-1.0091
Total score value
-67.6104
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 -0.9803
2 M A -0.5838
3 Q A -1.9553
4 Q A -2.2953
5 K A -2.1090
6 P A -0.9674
7 M A -0.4594
8 Y A 0.0000
9 T A 0.0000
10 Y A -0.3593
11 D A -2.2725
12 I A -1.1702
13 M A 0.0000
14 R A -2.7784
15 R A -2.8511
16 V A -0.9777
17 E A -1.7787
18 E A -1.5358
19 I A 0.4314
20 T A -0.5357
21 K A -1.6886
22 G A -1.0922
23 A A -0.2350
24 L A 0.1916
25 T A -0.2544
26 F A 0.5401
27 N A -0.1909
28 T A 0.4315
29 L A 0.0000
30 Y A 1.0087
31 I A 1.0236
32 A A 0.0963
33 I A 0.0000
34 Y A -0.3419
35 R A -1.1919
36 L A -0.0526
37 K A -1.2918
38 E A -1.7013
39 F A 0.5764
40 G A -0.4000
41 Y A -0.4091
42 V A -0.7015
43 E A -1.1691
44 E A -0.9178
45 F A 0.3672
46 E A -1.6675
47 R A -2.5300
48 R A -2.3682
49 L A -1.0107
50 S A -2.0163
51 E A -2.9744
52 D A -3.1402
53 N A -2.6628
54 H A -1.8354
55 A A -1.4272
56 R A -1.4064
57 V A 0.0000
58 Y A -0.9589
59 F A 0.0000
60 T A 0.0000
61 I A -1.0835
62 T A -1.6280
63 E A -2.5272
64 S A -1.5212
65 G A -1.3635
66 R A -2.5789
67 Q A -2.3289
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 -1.0233 2.6988 View CSV PDB
4.5 -1.1297 2.6 View CSV PDB
5.0 -1.2649 2.4285 View CSV PDB
5.5 -1.4042 2.2046 View CSV PDB
6.0 -1.5213 1.9742 View CSV PDB
6.5 -1.5988 1.7821 View CSV PDB
7.0 -1.6327 1.7431 View CSV PDB
7.5 -1.6314 1.7308 View CSV PDB
8.0 -1.6071 1.7257 View CSV PDB
8.5 -1.5697 1.7236 View CSV PDB
9.0 -1.5248 1.7601 View CSV PDB