Project name: 435da08a19a32f4

Status: done

Started: 2025-12-26 14:14:13
Chain sequence(s) A: HMASLLDAGNPVVQGLASRLAAALGIGGDMALARLRTAAAGSFHRGVKPENDQLLATLDGYVRAMERRRG
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                                          (00:01:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/435da08a19a32f4/tmp/folded.pdb                (00:01:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)
Show buried residues
Minimal score value
-4.0981
Maximal score value
0.6928
Average score
-1.1219
Total score value
-78.5301
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 -1.0478
2 M A -1.1755
3 A A -0.6247
4 S A -0.9018
5 L A 0.0000
6 L A 0.0000
7 D A -1.3942
8 A A -1.1085
9 G A -0.9559
10 N A -0.7065
11 P A -0.2451
12 V A 0.6928
13 V A 0.0000
14 Q A -1.0410
15 G A -0.4041
16 L A 0.0000
17 A A 0.0000
18 S A -0.8926
19 R A -1.1689
20 L A 0.0000
21 A A -0.5498
22 A A -0.5069
23 A A 0.0000
24 L A -0.3058
25 G A -0.3789
26 I A 0.0411
27 G A -0.7643
28 G A -1.4699
29 D A -1.8569
30 M A -0.5381
31 A A 0.0000
32 L A -1.2465
33 A A -0.9566
34 R A -1.2141
35 L A 0.0000
36 R A -1.3635
37 T A -0.9186
38 A A -0.5734
39 A A 0.0000
40 A A -0.4924
41 G A -0.5582
42 S A -0.5762
43 F A -0.7799
44 H A -1.7739
45 R A -2.2311
46 G A -1.2668
47 V A -0.6003
48 K A -2.0991
49 P A -2.2684
50 E A -3.3639
51 N A -3.3763
52 D A -3.1628
53 Q A -2.6457
54 L A 0.0000
55 L A -1.0611
56 A A -0.9011
57 T A -0.8179
58 L A 0.0000
59 D A -0.7323
60 G A -0.8987
61 Y A -0.5290
62 V A 0.0000
63 R A -2.6399
64 A A -2.1786
65 M A -2.3340
66 E A -3.2359
67 R A -4.0981
68 R A -4.0359
69 R A -3.6497
70 G A -2.6469
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 -1.193 2.1584 View CSV PDB
4.5 -1.2637 2.1272 View CSV PDB
5.0 -1.3378 2.0942 View CSV PDB
5.5 -1.4038 2.0605 View CSV PDB
6.0 -1.4521 2.0266 View CSV PDB
6.5 -1.4825 1.9928 View CSV PDB
7.0 -1.5048 1.9593 View CSV PDB
7.5 -1.527 1.927 View CSV PDB
8.0 -1.5478 1.8978 View CSV PDB
8.5 -1.5605 1.8753 View CSV PDB
9.0 -1.5601 1.862 View CSV PDB