Project name: 9a6f1182da649aa

Status: done

Started: 2025-11-07 08:56:35
Chain sequence(s) B: SEEEKKKELEEKIKELKEEIEKLKKKYEELYEPYMITDINDPEEEKKIKEELEKLKKEIEEKEKEVKELEEQIKK
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)
[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                                          (00:07:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9a6f1182da649aa/tmp/folded.pdb                (00:07:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:47)
Show buried residues
Minimal score value
-5.6506
Maximal score value
1.7902
Average score
-3.4893
Total score value
-261.6938
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 S B -2.6416
2 E B -4.2340
3 E B -4.9274
4 E B -5.2129
5 K B -5.1270
6 K B -5.2705
7 K B -5.6506
8 E B -5.2217
9 L B 0.0000
10 E B -5.0346
11 E B -4.9380
12 K B -4.3477
13 I B -4.5471
14 K B -4.7290
15 E B -4.7589
16 L B -4.0185
17 K B -4.4627
18 E B -4.7315
19 E B -4.6145
20 I B 0.0000
21 E B -4.2072
22 K B -4.4404
23 L B -4.3690
24 K B -4.5098
25 K B -4.7479
26 K B -3.9951
27 Y B 0.0000
28 E B -3.9738
29 E B -3.7300
30 L B -2.0034
31 Y B -1.4644
32 E B -1.1015
33 P B -0.2505
34 Y B -0.1207
35 M B 1.2658
36 I B 1.7902
37 T B 0.0686
38 D B -1.5745
39 I B -2.1764
40 N B -2.8827
41 D B -3.7258
42 P B -3.5025
43 E B -4.6423
44 E B -4.7880
45 E B -4.6318
46 K B -5.0146
47 K B -4.8310
48 I B -3.4232
49 K B -3.8063
50 E B -4.4205
51 E B -3.6994
52 L B 0.0000
53 E B -4.2819
54 K B -4.3475
55 L B 0.0000
56 K B -4.6458
57 K B -5.0930
58 E B -4.6883
59 I B -4.6699
60 E B -4.9058
61 E B -4.9642
62 K B -4.4680
63 E B -4.9375
64 K B -5.0373
65 E B -4.4772
66 V B 0.0000
67 K B -4.6625
68 E B -4.5590
69 L B 0.0000
70 E B -4.3103
71 E B -4.4531
72 Q B -3.6386
73 I B -3.4727
74 K B -3.4430
75 K B -3.2619
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -3.5912 3.9917 View CSV PDB
4.5 -3.9291 3.8614 View CSV PDB
5.0 -4.3838 3.6847 View CSV PDB
5.5 -4.8475 3.4861 View CSV PDB
6.0 -5.1938 3.2867 View CSV PDB
6.5 -5.3211 3.1046 View CSV PDB
7.0 -5.2098 2.9531 View CSV PDB
7.5 -4.9295 2.8297 View CSV PDB
8.0 -4.5669 2.7234 View CSV PDB
8.5 -4.1716 2.6294 View CSV PDB
9.0 -3.7643 2.5529 View CSV PDB