Project name: 63aefbfd09224d2

Status: done

Started: 2025-12-26 14:09:42
Chain sequence(s) A: HMTSAEYTLHTSSELRAGSEIEHQRFGRGKVLEVDTSALDHRVRVQFNEVEPRVLLLKFAKFKIID
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 partially or entirely disordered. Average 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                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/63aefbfd09224d2/tmp/folded.pdb                (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:49)
Show buried residues
Minimal score value
-3.2118
Maximal score value
1.415
Average score
-1.01
Total score value
-66.6616
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 -0.5287
2 M A 0.4882
3 T A -0.2642
4 S A -0.5568
5 A A -0.5802
6 E A -1.8891
7 Y A -1.1045
8 T A -0.0550
9 L A 0.7464
10 H A -0.0303
11 T A -0.7009
12 S A -1.4143
13 S A -1.2608
14 E A -2.0860
15 L A 0.0000
16 R A -2.8208
17 A A -1.7902
18 G A -1.5827
19 S A 0.0000
20 E A -1.8087
21 I A 0.0000
22 E A -1.5917
23 H A 0.0000
24 Q A -2.7314
25 R A -2.6466
26 F A -2.4541
27 G A -2.3133
28 R A -2.9783
29 G A 0.0000
30 K A -2.7180
31 V A 0.0000
32 L A -1.6386
33 E A -2.5415
34 V A -1.6455
35 D A -1.3072
36 T A -0.6482
37 S A -0.2735
38 A A 0.0933
39 L A 0.9037
40 D A -0.3495
41 H A -0.8841
42 R A -1.0770
43 V A 0.0000
44 R A -1.9942
45 V A 0.0000
46 Q A -3.1715
47 F A 0.0000
48 N A -3.2118
49 E A -2.9795
50 V A -2.3198
51 E A -2.7179
52 P A -2.2975
53 R A -1.1163
54 V A 0.0338
55 L A 0.0000
56 L A 0.1715
57 L A 0.0000
58 K A -0.2140
59 F A 1.4150
60 A A 0.0000
61 K A -0.8958
62 F A 0.0000
63 K A -0.9309
64 I A -0.5217
65 I A -0.1687
66 D A -1.7022
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 -1.0773 2.8322 View CSV PDB
4.5 -1.1715 2.8215 View CSV PDB
5.0 -1.2907 2.8145 View CSV PDB
5.5 -1.4144 2.8218 View CSV PDB
6.0 -1.5211 2.8637 View CSV PDB
6.5 -1.591 2.9645 View CSV PDB
7.0 -1.6187 3.1249 View CSV PDB
7.5 -1.6163 3.3207 View CSV PDB
8.0 -1.5982 3.5317 View CSV PDB
8.5 -1.571 3.7491 View CSV PDB
9.0 -1.5355 3.9706 View CSV PDB