Project name: 1bee3826aef6ce0

Status: done

Started: 2025-12-26 05:03:35
Chain sequence(s) A: HMQRVLIPSTAVVRRAEMTGVYVQGDNGKPQLRQVRLGLPQGDMVEVLSGLRVGDQVAVEPQAAARV
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1bee3826aef6ce0/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)
Show buried residues
Minimal score value
-3.1812
Maximal score value
1.2931
Average score
-0.9792
Total score value
-65.6063
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 -1.0623
2 M A -0.4647
3 Q A -1.5765
4 R A -1.8881
5 V A -0.4268
6 L A 0.1960
7 I A 0.0000
8 P A -0.2233
9 S A -0.3583
10 T A -0.2189
11 A A 0.0000
12 V A -0.2088
13 V A 0.0000
14 R A -2.8306
15 R A -2.5944
16 A A -1.8471
17 E A -2.4230
18 M A -2.1539
19 T A -1.9106
20 G A 0.0000
21 V A 0.0000
22 Y A 0.0000
23 V A 0.0000
24 Q A -2.7555
25 G A -2.8406
26 D A -3.1812
27 N A -3.0447
28 G A -2.4792
29 K A -2.3079
30 P A -1.9277
31 Q A -1.7191
32 L A -0.6629
33 R A -1.0697
34 Q A -1.8679
35 V A -1.2464
36 R A -1.7770
37 L A -0.2309
38 G A 0.2485
39 L A 1.2931
40 P A -0.1420
41 Q A -0.8406
42 G A -1.4013
43 D A -2.0374
44 M A -0.6192
45 V A 0.0000
46 E A 0.0000
47 V A 0.0000
48 L A -0.3889
49 S A -1.1513
50 G A -1.2864
51 L A -0.9636
52 R A -1.5642
53 V A 0.0693
54 G A -0.4516
55 D A -1.1845
56 Q A -1.3670
57 V A -0.3992
58 A A -0.1844
59 V A 0.7688
60 E A -1.1110
61 P A -0.9929
62 Q A -1.6900
63 A A -1.0592
64 A A 0.0000
65 A A -1.1613
66 R A -1.2475
67 V A 0.3595
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 -1.0381 2.7528 View CSV PDB
4.5 -1.0916 2.7528 View CSV PDB
5.0 -1.155 2.7528 View CSV PDB
5.5 -1.2179 2.7528 View CSV PDB
6.0 -1.273 2.7528 View CSV PDB
6.5 -1.318 2.7528 View CSV PDB
7.0 -1.352 2.7528 View CSV PDB
7.5 -1.3765 2.7528 View CSV PDB
8.0 -1.3938 2.7528 View CSV PDB
8.5 -1.4036 2.7528 View CSV PDB
9.0 -1.4045 2.7528 View CSV PDB