Project name: 86f

Status: done

Started: 2026-05-10 14:13:09
Chain sequence(s) A: GAYMAHLKALQGQTLSAAEKATLQEMLDLEEAYLAKLEALAASATLDATSSAILADTKEQVALLKQLLAQ
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]                                                (00:00:01)
[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 A 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                                          (00:01:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/afdc0baa73daf3/tmp/folded.pdb                 (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)
Show buried residues
Minimal score value
-2.7731
Maximal score value
0.2145
Average score
-0.9565
Total score value
-66.9557
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 G A -0.4883
2 A A -0.2600
3 Y A -0.0758
4 M A -0.9001
5 A A -0.7393
6 H A -1.1364
7 L A 0.0000
8 K A -2.0197
9 A A -1.3053
10 L A -1.3542
11 Q A -2.0798
12 G A -1.5263
13 Q A -1.2897
14 T A -0.9180
15 L A -0.7541
16 S A -0.4881
17 A A -0.3287
18 A A -0.5068
19 E A -1.1688
20 K A -1.2092
21 A A -1.0410
22 T A -1.2359
23 L A 0.0000
24 Q A -2.2024
25 E A -2.4751
26 M A -1.2812
27 L A 0.0000
28 D A -2.1478
29 L A -0.0642
30 E A -0.9162
31 E A -1.5901
32 A A -0.5801
33 Y A -0.2436
34 L A -0.9632
35 A A -1.2420
36 K A -1.7297
37 L A 0.0000
38 E A -1.5052
39 A A -0.8044
40 L A -0.0374
41 A A -0.2791
42 A A -0.2767
43 S A -0.0586
44 A A -0.1132
45 T A -0.2457
46 L A -0.5058
47 D A -1.6803
48 A A -0.6754
49 T A -0.3158
50 S A -0.3382
51 S A -0.3284
52 A A -0.1875
53 I A 0.2145
54 L A -0.5006
55 A A -1.1769
56 D A -1.8844
57 T A 0.0000
58 K A -2.3494
59 E A -2.7731
60 Q A -2.1715
61 V A -1.8398
62 A A -1.8868
63 L A 0.0000
64 L A 0.0000
65 K A -2.3603
66 Q A -2.1843
67 L A 0.0000
68 L A -1.3671
69 A A -1.2405
70 Q A -1.8227
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 -0.3194 2.0062 View CSV PDB
4.5 -0.4267 1.7041 View CSV PDB
5.0 -0.5608 1.3046 View CSV PDB
5.5 -0.6965 1.1177 View CSV PDB
6.0 -0.8102 0.9801 View CSV PDB
6.5 -0.885 0.8585 View CSV PDB
7.0 -0.9136 0.756 View CSV PDB
7.5 -0.904 0.6712 View CSV PDB
8.0 -0.8705 0.6349 View CSV PDB
8.5 -0.8208 0.6847 View CSV PDB
9.0 -0.7574 0.7339 View CSV PDB