Project name: 404f70626f20b9b

Status: done

Started: 2026-06-10 19:09:57
Chain sequence(s) A: MEQGQDTPWTQSTEHTNIQKRGSGQQTQRLEHPNSTRLMDHCLRIMSPVGMHKQIVYWKQWLSLKNPTQGSLKTRVLKQWKLFNKQEWIN
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/404f70626f20b9b/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-3.0995
Maximal score value
2.0556
Average score
-0.8599
Total score value
-77.3896
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 -0.1926
2 E A -2.1613
3 Q A -2.5934
4 G A -2.4939
5 Q A -2.8999
6 D A -2.6029
7 T A -1.1588
8 P A -0.5256
9 W A 0.4111
10 T A -0.2308
11 Q A -1.2880
12 S A -1.3578
13 T A -1.7101
14 E A -2.7482
15 H A -2.0602
16 T A -1.2947
17 N A -1.4414
18 I A -0.0862
19 Q A -2.0577
20 K A -2.9173
21 R A -3.0995
22 G A -2.3826
23 S A -1.7757
24 G A -1.8906
25 Q A -2.3287
26 Q A -2.6067
27 T A -2.0036
28 Q A -2.4963
29 R A -2.6044
30 L A -0.9933
31 E A -2.6322
32 H A -2.4618
33 P A -1.8540
34 N A -2.1920
35 S A -1.5941
36 T A -1.5727
37 R A -2.0208
38 L A -0.0460
39 M A 0.1656
40 D A -1.1651
41 H A -0.6371
42 C A 0.9088
43 L A 0.6745
44 R A -0.0749
45 I A 2.0556
46 M A 1.9708
47 S A 1.1523
48 P A 0.6243
49 V A 1.1855
50 G A 0.5596
51 M A 0.8999
52 H A -0.1693
53 K A -0.8329
54 Q A -0.2553
55 I A 0.9492
56 V A 1.1216
57 Y A 1.2744
58 W A 1.1345
59 K A -0.4622
60 Q A -0.0818
61 W A 0.6422
62 L A 0.0886
63 S A -0.6987
64 L A 0.1607
65 K A -1.7129
66 N A -1.9003
67 P A -0.9293
68 T A -1.0519
69 Q A -1.9116
70 G A -1.6230
71 S A -0.7129
72 L A 0.0677
73 K A -1.3279
74 T A -0.9932
75 R A -1.5782
76 V A 0.7110
77 L A 0.6099
78 K A -1.2796
79 Q A -0.8633
80 W A 0.5884
81 K A -0.9903
82 L A -0.1162
83 F A 0.1851
84 N A -0.8815
85 K A -1.6463
86 Q A -1.4176
87 E A -1.5918
88 W A 0.1235
89 I A 0.6018
90 N A -0.9753
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 -0.7591 4.006 View CSV PDB
4.5 -0.8065 3.9567 View CSV PDB
5.0 -0.8521 3.9026 View CSV PDB
5.5 -0.8717 3.8466 View CSV PDB
6.0 -0.8453 3.7901 View CSV PDB
6.5 -0.7694 3.7336 View CSV PDB
7.0 -0.6579 3.6773 View CSV PDB
7.5 -0.5276 3.6222 View CSV PDB
8.0 -0.3882 3.6446 View CSV PDB
8.5 -0.2434 4.063 View CSV PDB
9.0 -0.094 4.4766 View CSV PDB