Project name: 201224f5d32bf90

Status: done

Started: 2025-11-07 07:48:17
Chain sequence(s) B: KPKPTEWEIWELEDEALELMRKVKDEKLVKEVQDYIEYLTLFWTGSEEDLKKYEEFVKLVEEMKKLLE
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with B chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/201224f5d32bf90/tmp/folded.pdb                (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:02)
Show buried residues
Minimal score value
-4.2217
Maximal score value
2.4729
Average score
-1.7171
Total score value
-116.7595
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 K B -2.1850
2 P B -1.8124
3 K B -2.6007
4 P B -1.6317
5 T B -1.4270
6 E B -1.9953
7 W B -0.6822
8 E B -1.9958
9 I B 0.0000
10 W B -1.3604
11 E B -2.5549
12 L B -1.4292
13 E B 0.0000
14 D B -3.0128
15 E B -2.8420
16 A B 0.0000
17 L B -2.0287
18 E B -3.3280
19 L B 0.0000
20 M B -2.9232
21 R B -3.3561
22 K B -3.2612
23 V B 0.0000
24 K B -3.2000
25 D B -3.0618
26 E B -4.0366
27 K B -3.8755
28 L B 0.0000
29 V B -3.4931
30 K B -4.2217
31 E B -3.8028
32 V B 0.0000
33 Q B -3.0224
34 D B -3.5097
35 Y B 0.0000
36 I B 0.0000
37 E B -1.3805
38 Y B 0.2122
39 L B 0.0000
40 T B 0.7825
41 L B 2.1684
42 F B 2.4729
43 W B 0.7458
44 T B -0.0060
45 G B -1.1266
46 S B -2.0475
47 E B -3.4181
48 E B -3.4259
49 D B 0.0000
50 L B -2.7389
51 K B -3.5116
52 K B -2.6260
53 Y B -2.1268
54 E B -2.4075
55 E B -2.3595
56 F B 0.0000
57 V B -1.7423
58 K B -2.8118
59 L B -2.3040
60 V B 0.0000
61 E B -3.3597
62 E B -2.7928
63 M B 0.0000
64 K B -2.7954
65 K B -2.8479
66 L B -1.3843
67 L B -1.2990
68 E B -1.9790
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 -1.4455 5.1371 View CSV PDB
4.5 -1.6261 5.0897 View CSV PDB
5.0 -1.8711 5.0226 View CSV PDB
5.5 -2.1233 4.9473 View CSV PDB
6.0 -2.3179 4.8753 View CSV PDB
6.5 -2.4046 4.8185 View CSV PDB
7.0 -2.3722 4.7847 View CSV PDB
7.5 -2.2535 4.7697 View CSV PDB
8.0 -2.0912 4.7642 View CSV PDB
8.5 -1.9109 4.7622 View CSV PDB
9.0 -1.7232 4.761 View CSV PDB