Project name: a43085d7617d7b2

Status: done

Started: 2025-12-26 13:56:45
Chain sequence(s) A: HMRLLVMFDLPTKTKSNKDAYTKFRRFLEDDGYIREQNSIYSRNLLSRASAEAHAEQLRKNLPPAGHVVA
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a43085d7617d7b2/tmp/folded.pdb                (00:02:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:14)
Show buried residues
Minimal score value
-3.4453
Maximal score value
1.2483
Average score
-1.4025
Total score value
-98.1725
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 -1.2063
2 M A -1.2598
3 R A -1.9508
4 L A -0.8045
5 L A 0.4880
6 V A 0.0000
7 M A 0.4092
8 F A 0.0000
9 D A -2.0538
10 L A 0.0000
11 P A -1.6332
12 T A -2.2551
13 K A -2.5660
14 T A -2.3431
15 K A -2.9647
16 S A -2.1170
17 N A -2.5443
18 K A -3.2369
19 D A -2.5296
20 A A -1.9319
21 Y A -2.1206
22 T A -2.1804
23 K A -2.8308
24 F A 0.0000
25 R A -2.7129
26 R A -3.4453
27 F A -2.3416
28 L A 0.0000
29 E A -2.2888
30 D A -2.6864
31 D A -1.7610
32 G A -1.3402
33 Y A 0.0000
34 I A 0.1544
35 R A -1.8337
36 E A -1.9179
37 Q A -2.3693
38 N A -2.3828
39 S A -1.5386
40 I A -0.7139
41 Y A 0.0000
42 S A 0.0000
43 R A -1.0121
44 N A -1.4431
45 L A 0.0000
46 L A 0.3703
47 S A -0.9646
48 R A -2.1288
49 A A -1.3130
50 S A -1.0511
51 A A -1.9143
52 E A -2.5830
53 A A -1.7604
54 H A -1.8953
55 A A -1.8981
56 E A -2.6970
57 Q A -2.5015
58 L A 0.0000
59 R A -2.9251
60 K A -2.9933
61 N A -1.9758
62 L A -0.6061
63 P A -0.6853
64 P A -0.2611
65 A A -0.5733
66 G A -1.3601
67 H A -1.2393
68 V A 0.0406
69 V A 1.2483
70 A A 0.7596
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 -1.9 2.1454 View CSV PDB
4.5 -1.9604 2.1485 View CSV PDB
5.0 -2.0341 2.1571 View CSV PDB
5.5 -2.0976 2.1759 View CSV PDB
6.0 -2.127 2.2045 View CSV PDB
6.5 -2.1131 2.2321 View CSV PDB
7.0 -2.0647 2.2493 View CSV PDB
7.5 -1.9964 2.2568 View CSV PDB
8.0 -1.9183 2.2595 View CSV PDB
8.5 -1.8345 2.2604 View CSV PDB
9.0 -1.7443 2.2606 View CSV PDB