Project name: 95r

Status: done

Started: 2026-05-10 10:01:46
Chain sequence(s) A: SALDAQLSAILAAAKAQAQQLKAQGKSAEEIYQAVMASAKAQLAGLSLTAEQEANVLSSVASIVLQVVYA
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                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/54022e133473cc8/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues
Minimal score value
-2.7642
Maximal score value
1.3174
Average score
-0.953
Total score value
-66.713
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 S A -0.6638
2 A A -0.4330
3 L A -0.3884
4 D A -1.6815
5 A A -0.8764
6 Q A -0.8423
7 L A -0.7876
8 S A -0.5214
9 A A -0.4569
10 I A 0.0000
11 L A -0.0555
12 A A -0.3156
13 A A -0.5024
14 A A 0.0000
15 K A -1.7896
16 A A -1.4096
17 Q A -1.5493
18 A A 0.0000
19 Q A -2.4747
20 Q A -2.4429
21 L A -1.9648
22 K A -2.1965
23 A A -1.7564
24 Q A -2.2126
25 G A -1.8947
26 K A -2.3267
27 S A -1.8077
28 A A -1.2964
29 E A -2.7013
30 E A -2.6945
31 I A 0.0000
32 Y A -0.9511
33 Q A -1.8038
34 A A -1.0115
35 V A 0.0000
36 M A -0.7703
37 A A -0.8263
38 S A -0.8681
39 A A 0.0000
40 K A -1.9765
41 A A -1.1465
42 Q A -1.3727
43 L A 0.0000
44 A A -0.8713
45 G A -0.7216
46 L A -0.1519
47 S A -0.1612
48 L A -0.5603
49 T A -1.1650
50 A A -1.5606
51 E A -2.7642
52 Q A -2.4913
53 E A -2.4361
54 A A -1.8802
55 N A -2.3563
56 V A 0.0000
57 L A -1.0967
58 S A -0.7975
59 S A -0.3768
60 V A 0.0000
61 A A -0.2277
62 S A -0.2381
63 I A -0.3215
64 V A 0.0000
65 L A 0.6969
66 Q A -0.5253
67 V A 0.0000
68 V A 0.3195
69 Y A 1.3174
70 A A 0.4261
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 -0.5609 1.884 View CSV PDB
4.5 -0.6358 1.884 View CSV PDB
5.0 -0.7252 1.884 View CSV PDB
5.5 -0.8115 1.884 View CSV PDB
6.0 -0.8755 1.884 View CSV PDB
6.5 -0.9023 1.884 View CSV PDB
7.0 -0.893 1.8839 View CSV PDB
7.5 -0.8612 1.8838 View CSV PDB
8.0 -0.8185 1.8835 View CSV PDB
8.5 -0.7695 1.8825 View CSV PDB
9.0 -0.7145 1.8794 View CSV PDB