Project name: 9b27901811f4f1d

Status: done

Started: 2025-12-26 07:23:03
Chain sequence(s) A: HMPASIPDNLTPREVGVLQLIAAGRSNSEIANELYVSDATVKTHVNHILAKTAARDRAQLVAYAFRHGLAQ
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                                          (00:00:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9b27901811f4f1d/tmp/folded.pdb                (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)
Show buried residues
Minimal score value
-3.0618
Maximal score value
0.4314
Average score
-0.9347
Total score value
-66.3607
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 -0.5419
2 M A 0.4314
3 P A 0.0845
4 A A 0.1003
5 S A -0.0805
6 I A -0.0873
7 P A -0.9550
8 D A -2.1612
9 N A -1.9788
10 L A 0.0000
11 T A -0.8716
12 P A -0.7817
13 R A -1.2217
14 E A 0.0000
15 V A 0.0000
16 G A -0.6506
17 V A 0.0000
18 L A 0.0000
19 Q A -0.8237
20 L A -0.9945
21 I A 0.0000
22 A A -0.3887
23 A A -0.7096
24 G A -1.2204
25 R A -2.0887
26 S A -1.6637
27 N A -2.0894
28 S A -2.2270
29 E A -3.0618
30 I A 0.0000
31 A A 0.0000
32 N A -2.2956
33 E A -2.4195
34 L A -0.6708
35 Y A 0.3417
36 V A 0.3116
37 S A -0.4836
38 D A -1.5386
39 A A -0.9084
40 T A -0.8312
41 V A 0.0000
42 K A -2.2741
43 T A -1.5568
44 H A -1.4955
45 V A -1.5808
46 N A -2.4514
47 H A -1.7535
48 I A 0.0000
49 L A -1.4682
50 A A -1.1985
51 K A -1.6009
52 T A -1.2156
53 A A -0.9442
54 A A -1.5212
55 R A -2.6025
56 D A -2.2999
57 R A -1.6390
58 A A -1.0055
59 Q A -1.2037
60 L A 0.0000
61 V A -0.1100
62 A A -0.2099
63 Y A 0.0000
64 A A 0.0000
65 F A -0.0892
66 R A -1.5639
67 H A -0.9442
68 G A -0.9740
69 L A -0.4010
70 A A -0.5898
71 Q A -1.1914
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 -0.7871 1.8623 View CSV PDB
4.5 -0.8332 1.8664 View CSV PDB
5.0 -0.8857 1.8786 View CSV PDB
5.5 -0.936 1.9096 View CSV PDB
6.0 -0.9784 1.9689 View CSV PDB
6.5 -1.0104 2.0438 View CSV PDB
7.0 -1.0318 2.1036 View CSV PDB
7.5 -1.0438 2.1351 View CSV PDB
8.0 -1.0474 2.1475 View CSV PDB
8.5 -1.0427 2.1518 View CSV PDB
9.0 -1.0285 2.1532 View CSV PDB