Project name: b2feeed16299409

Status: done

Started: 2026-02-09 05:29:39
Chain sequence(s) A: AGKTKEGVLYVGSKTKEGVVHGVATVAEKTKEQVTNVGGAVVTGVTAVAQKTVEGAGSIAAATGFVKKDQLGKN
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b2feeed16299409/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues
Minimal score value
-3.2584
Maximal score value
3.0596
Average score
-0.248
Total score value
-18.3548
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
30 A A -0.5113
31 G A -1.2831
32 K A -2.3416
33 T A -2.1384
34 K A -2.6824
35 E A -2.8885
36 G A -1.4710
37 V A 0.5424
38 L A 2.7729
39 Y A 3.0596
40 V A 2.9673
41 G A 0.5942
42 S A -0.7291
43 K A -2.2686
44 T A -2.1071
45 K A -2.5746
46 E A -1.9540
47 G A -0.6394
48 V A 1.5910
49 V A 1.0288
50 H A 0.4062
51 G A 1.5192
52 V A 2.3423
53 A A 1.3543
54 T A 1.1954
55 V A 1.0387
56 A A -0.7270
57 E A -2.0789
58 K A -2.7406
59 T A -2.7703
60 K A -3.1496
61 E A -2.8096
62 Q A -1.7607
63 V A 0.3951
64 T A 0.0885
65 N A -0.2887
66 V A 0.1124
67 G A -1.0537
68 G A -0.2034
69 A A 0.9429
70 V A 2.5642
71 V A 2.9658
72 T A 1.4595
73 G A 0.9539
74 V A 2.1285
75 T A 1.3742
76 A A 1.7144
77 V A 2.0668
78 A A 0.0889
79 Q A -1.3886
80 K A -2.2538
81 T A -0.9560
82 V A 0.0326
83 E A -1.2720
84 G A -1.0347
85 A A -0.5744
86 G A -0.1819
87 S A 0.7527
88 I A 1.9033
89 A A 1.2121
90 A A 0.8182
91 A A -0.0431
92 T A 0.3036
93 G A 0.7974
94 F A 1.9891
95 V A 1.3238
96 K A -1.8905
97 K A -3.0240
98 D A -3.2584
99 Q A -2.1155
100 L A -0.2568
101 G A -1.1578
102 K A -2.2014
103 N A -1.9745
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 -0.2929 3.7725 View CSV PDB
4.5 -0.3527 3.7765 View CSV PDB
5.0 -0.4268 3.7889 View CSV PDB
5.5 -0.4938 3.8229 View CSV PDB
6.0 -0.5246 3.9003 View CSV PDB
6.5 -0.4922 4.0319 View CSV PDB
7.0 -0.3962 4.2027 View CSV PDB
7.5 -0.2623 4.3918 View CSV PDB
8.0 -0.1131 4.5874 View CSV PDB
8.5 0.0423 4.7846 View CSV PDB
9.0 0.2015 4.9805 View CSV PDB