Project name: 138

Status: done

Started: 2026-05-07 14:31:34
Chain sequence(s) A: GVGVVKPLSVAEIKGHLQNAIQLLKEGKVDEALVEIATVLGAPNISAPLETLLTEAYNLAAEGKADEAIDKLNEALDLLS
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)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d64e6cffbbed0b/tmp/folded.pdb                (00:01:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:25)
Show buried residues
Minimal score value
-3.4631
Maximal score value
2.4725
Average score
-0.9648
Total score value
-77.1834
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 G A 0.2832
2 V A 1.7143
3 G A 1.4370
4 V A 2.4725
5 V A 1.7902
6 K A -0.2652
7 P A -0.5111
8 L A -0.2277
9 S A -0.0210
10 V A 1.0880
11 A A 0.0448
12 E A -0.9873
13 I A 0.0000
14 K A -1.1516
15 G A -1.2842
16 H A -1.3771
17 L A 0.0000
18 Q A -1.9462
19 N A -2.2598
20 A A 0.0000
21 I A 0.0000
22 Q A -2.6976
23 L A -2.7332
24 L A 0.0000
25 K A -3.4390
26 E A -3.2346
27 G A -2.6837
28 K A -2.6685
29 V A -1.9415
30 D A -2.0784
31 E A -1.9396
32 A A 0.0000
33 L A -0.1152
34 V A 0.8934
35 E A -0.2330
36 I A 0.0000
37 A A 0.5962
38 T A 0.4931
39 V A 0.0000
40 L A -0.1169
41 G A -0.4556
42 A A -0.1330
43 P A -0.6602
44 N A -1.0005
45 I A -0.4596
46 S A -0.6306
47 A A -0.5870
48 P A -0.4787
49 L A 0.0000
50 E A -1.3985
51 T A -0.9029
52 L A -1.2016
53 L A 0.0000
54 T A -1.0616
55 E A -1.8475
56 A A 0.0000
57 Y A -0.5904
58 N A -2.0363
59 L A -2.2678
60 A A 0.0000
61 A A -1.7458
62 E A -2.4839
63 G A -2.3207
64 K A -2.6978
65 A A -2.8771
66 D A -3.4631
67 E A -3.4437
68 A A 0.0000
69 I A -2.7620
70 D A -3.4616
71 K A -2.9450
72 L A 0.0000
73 N A -2.8337
74 E A -2.9851
75 A A 0.0000
76 L A -1.4915
77 D A -2.1796
78 L A -0.4807
79 L A 0.0104
80 S A -0.2110
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2006 2.1541 View CSV PDB
4.5 -0.3341 2.1579 View CSV PDB
5.0 -0.5019 2.169 View CSV PDB
5.5 -0.6789 2.1963 View CSV PDB
6.0 -0.8386 2.2482 View CSV PDB
6.5 -0.9587 2.3215 View CSV PDB
7.0 -1.0309 2.4062 View CSV PDB
7.5 -1.0645 2.4954 View CSV PDB
8.0 -1.0741 2.5858 View CSV PDB
8.5 -1.0657 2.7485 View CSV PDB
9.0 -1.0377 2.9203 View CSV PDB