Project name: a629775fef815fe

Status: done

Started: 2025-11-07 06:57:46
Chain sequence(s) B: MISEEEAKEVMKKINTLNEEERRKYIIEFAKKNGKDVEKFIKELQEIDMVDEDGYYVGVTL
input PDB
Selected Chain(s) B
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 B 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                                          (00:04:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a629775fef815fe/tmp/folded.pdb                (00:04:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:14)
Show buried residues
Minimal score value
-4.3836
Maximal score value
1.7221
Average score
-1.8864
Total score value
-115.0719
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 M B 0.5022
2 I B 0.0000
3 S B -1.8833
4 E B -4.0228
5 E B -4.1855
6 E B -3.9840
7 A B 0.0000
8 K B -3.6868
9 E B -3.9358
10 V B 0.0000
11 M B 0.0000
12 K B -2.1433
13 K B -1.9477
14 I B 0.0000
15 N B -0.9917
16 T B -1.1479
17 L B -2.0749
18 N B -3.0657
19 E B -3.9663
20 E B -4.3836
21 E B -3.7689
22 R B -3.3070
23 R B -3.9126
24 K B -3.8800
25 Y B -2.0247
26 I B 0.0000
27 I B -2.3943
28 E B -3.0975
29 F B -2.2047
30 A B 0.0000
31 K B -3.9850
32 K B -3.8013
33 N B -3.3599
34 G B -3.0871
35 K B -3.5638
36 D B -3.7658
37 V B -2.9293
38 E B -3.2493
39 K B -3.3886
40 F B 0.0000
41 I B -1.8826
42 K B -2.9167
43 E B 0.0000
44 L B 0.0000
45 Q B -2.8736
46 E B -3.2048
47 I B -2.8848
48 D B -2.1590
49 M B 0.0000
50 V B 0.7571
51 D B -1.0040
52 E B -2.4614
53 D B -2.2657
54 G B -0.6790
55 Y B 1.2916
56 Y B 1.7221
57 V B 1.0723
58 G B -0.4515
59 V B -0.5705
60 T B 0.0461
61 L B 0.0294
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 -1.6992 2.7464 View CSV PDB
4.5 -1.9094 2.5938 View CSV PDB
5.0 -2.1803 2.4037 View CSV PDB
5.5 -2.4586 2.1976 View CSV PDB
6.0 -2.6855 1.9904 View CSV PDB
6.5 -2.8119 1.7928 View CSV PDB
7.0 -2.8271 1.6107 View CSV PDB
7.5 -2.7637 1.443 View CSV PDB
8.0 -2.6597 1.2884 View CSV PDB
8.5 -2.5339 1.1502 View CSV PDB
9.0 -2.3921 1.0356 View CSV PDB