Project name: fb552569057b8cd

Status: done

Started: 2025-11-07 08:18:29
Chain sequence(s) B: MMKELSEEELKEKLEKAKERYEAVKKGEPYVDEDGYMEIGWGEKDEEALKKAEEEYKEVKEEVARQLKEKE
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)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B 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 globular. Max 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                                          (00:06:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fb552569057b8cd/tmp/folded.pdb                (00:06:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:38)
Show buried residues
Minimal score value
-5.2792
Maximal score value
1.2287
Average score
-2.5352
Total score value
-179.9978
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 0.7247
2 M B -0.1232
3 K B -1.9006
4 E B -2.8184
5 L B -2.0716
6 S B -1.9453
7 E B -3.0822
8 E B -4.0628
9 E B -4.2848
10 L B 0.0000
11 K B -4.8873
12 E B -5.2792
13 K B -4.1899
14 L B -4.4808
15 E B -4.9975
16 K B -4.5204
17 A B 0.0000
18 K B -4.3089
19 E B -3.7196
20 R B -3.2070
21 Y B -3.2839
22 E B -3.4063
23 A B -2.3264
24 V B 0.0000
25 K B -3.6931
26 K B -3.1378
27 G B -2.3085
28 E B -2.3385
29 P B -0.6517
30 Y B 0.0000
31 V B 0.5558
32 D B -0.9283
33 E B -2.5899
34 D B -2.2550
35 G B -0.8559
36 Y B 0.7926
37 M B 1.2287
38 E B 0.2088
39 I B 0.2202
40 G B 0.0000
41 W B -0.9042
42 G B -2.5140
43 E B -3.7101
44 K B -3.4108
45 D B -2.9995
46 E B -4.2809
47 E B -3.7977
48 A B 0.0000
49 L B 0.0000
50 K B -4.1196
51 K B -3.9970
52 A B 0.0000
53 E B -4.0395
54 E B -4.5379
55 E B -4.0475
56 Y B -4.2230
57 K B -4.4894
58 E B -4.3414
59 V B -3.8659
60 K B -4.2516
61 E B -3.9093
62 E B -3.0621
63 V B 0.0000
64 A B -2.4241
65 R B -3.8048
66 Q B 0.0000
67 L B -2.9665
68 K B -4.0803
69 E B -4.4861
70 K B -4.1561
71 E B -3.6545
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -2.4586 2.8492 View CSV PDB
4.5 -2.7224 2.6801 View CSV PDB
5.0 -3.0778 2.4551 View CSV PDB
5.5 -3.4489 2.206 View CSV PDB
6.0 -3.7425 1.9636 View CSV PDB
6.5 -3.8771 1.757 View CSV PDB
7.0 -3.831 1.6042 View CSV PDB
7.5 -3.654 1.4969 View CSV PDB
8.0 -3.4113 1.4165 View CSV PDB
8.5 -3.142 1.4468 View CSV PDB
9.0 -2.8633 1.4923 View CSV PDB