Project name: 53sa

Status: done

Started: 2026-05-10 09:51:03
Chain sequence(s) A: AATSQQLAEIVLKLAERPTSGVSSITQQDLDDTNVLYQTLGADNADALIQAAREGASQAELQAQIDALLA
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/1726b5b3b1ad52c/tmp/folded.pdb                (00:01:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-2.7962
Maximal score value
1.3366
Average score
-1.0281
Total score value
-71.9659
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 A A 0.0243
2 A A -0.2853
3 T A -1.1216
4 S A -1.4317
5 Q A -2.1546
6 Q A -2.1284
7 L A 0.0000
8 A A 0.0000
9 E A -2.6117
10 I A 0.0000
11 V A 0.0000
12 L A -1.4480
13 K A -1.8368
14 L A 0.0000
15 A A -2.3179
16 E A -2.5346
17 R A -1.5904
18 P A -0.9294
19 T A -0.5295
20 S A -0.2589
21 G A 0.1740
22 V A 1.3366
23 S A 0.4465
24 S A 0.3899
25 I A 0.5565
26 T A -0.6320
27 Q A -1.5597
28 Q A -1.9129
29 D A -1.0045
30 L A -0.3517
31 D A -1.5636
32 D A -1.4947
33 T A -0.8245
34 N A -1.4067
35 V A -0.4365
36 L A 0.0000
37 Y A -1.0660
38 Q A -1.2430
39 T A -0.4185
40 L A 0.0000
41 G A -1.3401
42 A A -1.6173
43 D A -2.5698
44 N A -1.9007
45 A A 0.0000
46 D A -2.6864
47 A A -1.8215
48 L A 0.0000
49 I A 0.0000
50 Q A -2.1987
51 A A -1.9029
52 A A -2.2368
53 R A -2.7434
54 E A -2.7962
55 G A -2.0024
56 A A -1.6182
57 S A -1.4825
58 Q A -1.7506
59 A A -1.5433
60 E A -2.3971
61 L A 0.0000
62 Q A -2.1905
63 A A -1.5491
64 Q A -1.4673
65 I A 0.0000
66 D A -1.5752
67 A A -0.2772
68 L A 0.5527
69 L A 0.9073
70 A A 0.4066
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 -0.2026 2.3618 View CSV PDB
4.5 -0.3164 2.2427 View CSV PDB
5.0 -0.4603 2.1108 View CSV PDB
5.5 -0.6179 1.9744 View CSV PDB
6.0 -0.7732 1.8365 View CSV PDB
6.5 -0.9115 1.6983 View CSV PDB
7.0 -1.023 1.5609 View CSV PDB
7.5 -1.1097 1.426 View CSV PDB
8.0 -1.1791 1.2989 View CSV PDB
8.5 -1.2329 1.1908 View CSV PDB
9.0 -1.2663 1.1167 View CSV PDB