Project name: 1b7e98bbb7a1755

Status: done

Started: 2025-12-26 14:02:22
Chain sequence(s) A: HMYWHELTGFRVINKNQVDLGVVDYLVDTGSNNVLVIKGDEEHWIPYIEPYLVSVDKQNRVISVDWDEN
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.         (00:00:02)
[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                                          (00:01:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1b7e98bbb7a1755/tmp/folded.pdb                (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)
Show buried residues
Minimal score value
-3.7983
Maximal score value
1.0302
Average score
-1.1065
Total score value
-76.349
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 -0.1647
2 M A 0.8637
3 Y A 1.0302
4 W A 0.3693
5 H A -1.0792
6 E A -1.9315
7 L A 0.0000
8 T A -1.1531
9 G A -1.2113
10 F A 0.0000
11 R A -2.1323
12 V A 0.0000
13 I A -1.0812
14 N A 0.0000
15 K A -3.0126
16 N A -3.0519
17 Q A -2.1813
18 V A -1.4313
19 D A -1.8347
20 L A 0.0000
21 G A -1.7158
22 V A -0.7360
23 V A 0.0000
24 D A -1.0989
25 Y A 0.0689
26 L A 0.2879
27 V A -0.0709
28 D A -1.7369
29 T A -1.1885
30 G A -1.2178
31 S A -0.9567
32 N A -0.7449
33 N A -0.5791
34 V A 0.3388
35 L A 0.0000
36 V A 0.0000
37 I A 0.0000
38 K A -2.4216
39 G A -2.9314
40 D A -3.4304
41 E A -3.7983
42 E A -2.6395
43 H A -1.4085
44 W A 0.5781
45 I A 0.0000
46 P A 0.3809
47 Y A 0.4860
48 I A 0.4973
49 E A -1.0865
50 P A -0.7000
51 Y A 0.1026
52 L A 0.4086
53 V A 0.3819
54 S A -0.1396
55 V A -0.9827
56 D A -2.7775
57 K A -3.7049
58 Q A -3.2508
59 N A -3.4044
60 R A -3.7019
61 V A -2.0559
62 I A 0.0000
63 S A -0.6503
64 V A 0.0000
65 D A -1.7976
66 W A -1.6689
67 D A -3.3867
68 E A -3.3421
69 N A -2.5531
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 -0.6267 2.3756 View CSV PDB
4.5 -0.7628 2.1616 View CSV PDB
5.0 -0.9282 2.0618 View CSV PDB
5.5 -1.0967 2.019 View CSV PDB
6.0 -1.2436 1.992 View CSV PDB
6.5 -1.3528 1.9882 View CSV PDB
7.0 -1.4256 2.0052 View CSV PDB
7.5 -1.4754 2.0343 View CSV PDB
8.0 -1.511 2.0684 View CSV PDB
8.5 -1.5313 2.1041 View CSV PDB
9.0 -1.5311 2.1402 View CSV PDB