Project name: c558625a8245e60

Status: done

Started: 2025-12-26 13:56:59
Chain sequence(s) A: HMVDPRVKRTKAMIRQALIEWLAVKDFEDITVQDIVDRAGLNRATFYNHYQDKYELLDVTMAE
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                                          (00:02:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c558625a8245e60/tmp/folded.pdb                (00:02:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:59)
Show buried residues
Minimal score value
-3.5394
Maximal score value
1.5482
Average score
-1.0064
Total score value
-63.401
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 -0.2252
2 M A 1.0197
3 V A 0.7213
4 D A -0.8561
5 P A -1.7174
6 R A -2.8605
7 V A -1.9317
8 K A -2.8637
9 R A -3.2428
10 T A -2.0182
11 K A -1.9932
12 A A -1.5714
13 M A -0.9102
14 I A 0.0000
15 R A -0.2722
16 Q A -0.9379
17 A A 0.0000
18 L A 0.0000
19 I A 1.1247
20 E A 0.0228
21 W A 0.1173
22 L A 0.3967
23 A A 0.9706
24 V A 1.5482
25 K A -0.8398
26 D A -2.4260
27 F A -1.4807
28 E A -3.0083
29 D A -3.1810
30 I A 0.0000
31 T A -1.1478
32 V A -1.2852
33 Q A -2.2152
34 D A -2.1781
35 I A 0.0000
36 V A 0.0000
37 D A -3.5394
38 R A -3.0923
39 A A -2.0125
40 G A -1.7484
41 L A -1.6944
42 N A -2.2884
43 R A -2.3919
44 A A -1.0933
45 T A -1.1090
46 F A 0.0000
47 Y A -0.8787
48 N A -1.3472
49 H A -1.0995
50 Y A 0.0000
51 Q A -1.5749
52 D A -0.8682
53 K A -0.5418
54 Y A -0.1246
55 E A -1.3515
56 L A 0.0000
57 L A 0.0585
58 D A -1.2722
59 V A -0.3324
60 T A 0.0000
61 M A 0.1795
62 A A -0.4992
63 E A -1.5379
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 -0.8441 2.1468 View CSV PDB
4.5 -0.9715 2.0959 View CSV PDB
5.0 -1.116 2.0304 View CSV PDB
5.5 -1.2582 1.9613 View CSV PDB
6.0 -1.3831 1.899 View CSV PDB
6.5 -1.4833 1.8543 View CSV PDB
7.0 -1.5591 1.8304 View CSV PDB
7.5 -1.6165 1.8207 View CSV PDB
8.0 -1.6586 1.8174 View CSV PDB
8.5 -1.6811 1.8163 View CSV PDB
9.0 -1.6789 1.8159 View CSV PDB