Project name: 326ad872f6f5ad9

Status: done

Started: 2026-03-09 15:27:49
Chain sequence(s) A: MSKGHSLQDPYLNTLRKEKVPVSIYLVNGIKLQGQIESFDQFVVLLKNTVSQMVYKHAISTVVPARPVRLPSPSDAEHGDSEPGNA
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)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/326ad872f6f5ad9/tmp/folded.pdb                (00:01:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-3.5665
Maximal score value
1.3054
Average score
-0.9138
Total score value
-78.5873
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 M A 0.2709
2 S A -0.9404
3 K A -1.8925
4 G A -1.6949
5 H A -2.0589
6 S A -1.1057
7 L A -0.0920
8 Q A -1.6520
9 D A -2.5493
10 P A -1.0471
11 Y A -0.6801
12 L A 0.0000
13 N A -2.4146
14 T A -2.2078
15 L A 0.0000
16 R A -3.2546
17 K A -3.5665
18 E A -3.0496
19 K A -3.5310
20 V A 0.0000
21 P A -1.5634
22 V A 0.0000
23 S A -0.4177
24 I A 0.0000
25 Y A 0.6158
26 L A 0.9452
27 V A 1.1899
28 N A -0.1825
29 G A 0.1451
30 I A 0.9891
31 K A -0.6635
32 L A -0.7740
33 Q A -1.6924
34 G A -1.6236
35 Q A -2.6281
36 I A 0.0000
37 E A -2.5096
38 S A -1.4042
39 F A -0.8308
40 D A -1.6629
41 Q A -1.2417
42 F A 1.0116
43 V A 0.9169
44 V A 0.0000
45 L A -0.2889
46 L A 0.0000
47 K A -1.2659
48 N A -0.9714
49 T A 0.2874
50 V A 1.2871
51 S A 0.0701
52 Q A 0.3071
53 M A 1.1369
54 V A 0.0000
55 Y A 1.3054
56 K A 0.4727
57 H A -0.0301
58 A A 0.4599
59 I A 0.6377
60 S A 0.5100
61 T A 0.5442
62 V A 0.5696
63 V A 0.7125
64 P A -0.1737
65 A A -0.5050
66 R A -1.3080
67 P A -0.9465
68 V A -1.0424
69 R A -1.7098
70 L A -0.6017
71 P A -0.8562
72 S A -1.3057
73 P A -1.2867
74 S A -1.9516
75 D A -2.9076
76 A A -2.4668
77 E A -3.4032
78 H A -3.1447
79 G A -2.9109
80 D A -3.2424
81 S A -2.6202
82 E A -2.9122
83 P A -1.9640
84 G A -1.7414
85 N A -1.7804
86 A A -0.7036
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6024 3.4474 View CSV PDB
4.5 -0.6861 3.3277 View CSV PDB
5.0 -0.7824 3.2142 View CSV PDB
5.5 -0.8724 3.1196 View CSV PDB
6.0 -0.9365 3.045 View CSV PDB
6.5 -0.9659 2.9738 View CSV PDB
7.0 -0.9676 2.892 View CSV PDB
7.5 -0.953 2.8044 View CSV PDB
8.0 -0.9272 2.7274 View CSV PDB
8.5 -0.889 2.6793 View CSV PDB
9.0 -0.8366 2.6652 View CSV PDB