Project name: 49db7f61da48bbd

Status: done

Started: 2025-12-26 04:59:15
Chain sequence(s) A: HMAFTLSFVSDGKVLTSRTFSYGASFDSSVYPPLPEKDGIYAHWDRTDLRDLHLDTVVTAVYD
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/49db7f61da48bbd/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)
Show buried residues
Minimal score value
-3.6426
Maximal score value
0.9895
Average score
-0.6132
Total score value
-38.6347
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 -0.2926
2 M A 0.9895
3 A A 0.3372
4 F A -0.0025
5 T A -0.7500
6 L A 0.0000
7 S A 0.0616
8 F A 0.0000
9 V A 0.2982
10 S A 0.0000
11 D A -2.0946
12 G A -1.6435
13 K A -1.4647
14 V A 0.9214
15 L A 0.5801
16 T A 0.1534
17 S A -0.3254
18 R A -1.6553
19 T A -0.9891
20 F A 0.0000
21 S A 0.3957
22 Y A 0.8754
23 G A -0.6708
24 A A -0.7140
25 S A -2.0851
26 F A -1.7649
27 D A -2.3729
28 S A -1.2393
29 S A -0.7053
30 V A -0.5541
31 Y A -0.0771
32 P A 0.0739
33 P A -0.3158
34 L A -0.0954
35 P A -1.3451
36 E A -2.1357
37 K A -1.7152
38 D A -2.1965
39 G A -1.0871
40 I A 0.1389
41 Y A 0.6976
42 A A 0.1555
43 H A -0.1653
44 W A -0.5079
45 D A -1.2960
46 R A -1.9164
47 T A -2.1521
48 D A -3.3171
49 L A 0.0000
50 R A -3.6426
51 D A -2.7277
52 L A 0.0000
53 H A -0.1716
54 L A 0.7733
55 D A -0.6628
56 T A 0.0000
57 V A 0.8812
58 V A 0.0000
59 T A -0.2274
60 A A 0.0000
61 V A 0.0924
62 Y A -0.1624
63 D A -0.8187
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 -0.3533 2.0795 View CSV PDB
4.5 -0.489 2.0285 View CSV PDB
5.0 -0.641 1.9729 View CSV PDB
5.5 -0.7952 1.9155 View CSV PDB
6.0 -0.9381 1.8667 View CSV PDB
6.5 -1.0642 1.8341 View CSV PDB
7.0 -1.1783 1.8183 View CSV PDB
7.5 -1.2859 1.8123 View CSV PDB
8.0 -1.3825 1.8103 View CSV PDB
8.5 -1.4564 1.8096 View CSV PDB
9.0 -1.4995 1.8092 View CSV PDB