Project name: 3a580853dc325cd

Status: done

Started: 2025-12-26 07:19:42
Chain sequence(s) A: HMLTLDAAGLSPAEAKVLAQLATHLPVPKIAEELFLSPATVRTHASNIYRKLGVHSRSEAVDAARARGLL
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 globular. Max 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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3a580853dc325cd/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)
Show buried residues
Minimal score value
-2.8725
Maximal score value
1.757
Average score
-0.8285
Total score value
-57.9983
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 -0.0725
2 M A 1.3953
3 L A 1.7570
4 T A 0.8271
5 L A 0.4849
6 D A -1.2123
7 A A -0.8758
8 A A -0.8793
9 G A -0.4239
10 L A 0.0000
11 S A -0.0229
12 P A -0.4012
13 A A -0.5447
14 E A 0.0000
15 A A -0.9199
16 K A -1.7465
17 V A 0.0000
18 L A 0.0000
19 A A -0.2845
20 Q A -1.0302
21 L A 0.0000
22 A A -0.5234
23 T A -0.4872
24 H A -1.0269
25 L A -0.7973
26 P A -0.5842
27 V A -1.1349
28 P A -1.4811
29 K A -1.9951
30 I A 0.0000
31 A A 0.0000
32 E A -2.1927
33 E A -2.1157
34 L A -0.4844
35 F A 1.0690
36 L A 0.6604
37 S A -0.1479
38 P A -0.7666
39 A A -0.6550
40 T A -0.5650
41 V A 0.0000
42 R A -2.0108
43 T A -1.1558
44 H A -1.2747
45 A A 0.0000
46 S A -1.5503
47 N A -1.5124
48 I A 0.0000
49 Y A -1.6824
50 R A -2.5796
51 K A -1.8787
52 L A 0.0000
53 G A -1.5941
54 V A -1.6566
55 H A -1.6908
56 S A -1.3191
57 R A -1.2652
58 S A -1.4871
59 E A -2.2952
60 A A 0.0000
61 V A -1.5385
62 D A -2.8725
63 A A -2.0480
64 A A 0.0000
65 R A -2.6706
66 A A -2.0165
67 R A -2.4579
68 G A -1.5854
69 L A -0.8025
70 L A 0.1238
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.7573 4.0307 View CSV PDB
4.5 -0.8229 3.8959 View CSV PDB
5.0 -0.9033 3.677 View CSV PDB
5.5 -0.9833 3.4057 View CSV PDB
6.0 -1.0465 3.1303 View CSV PDB
6.5 -1.0847 2.8981 View CSV PDB
7.0 -1.102 2.7488 View CSV PDB
7.5 -1.107 2.6872 View CSV PDB
8.0 -1.1047 2.6817 View CSV PDB
8.5 -1.0948 2.7008 View CSV PDB
9.0 -1.0737 2.7284 View CSV PDB