Project name: e42c898bb8101cf

Status: done

Started: 2026-06-25 23:54:19
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASAACTGSTQHQCGEAEAKGPLGKPVEAEAKPLGLAGFVAPFPEAEAKGPQGGHK
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e42c898bb8101cf/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:33)
Show buried residues
Minimal score value
-3.0225
Maximal score value
4.0439
Average score
-0.1986
Total score value
-15.6909
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 -0.4992
2 K A -2.1174
3 K A -2.5796
4 K A -1.9357
5 I A 0.1041
6 I A 0.7104
7 S A 0.4619
8 A A 1.3958
9 I A 3.1391
10 L A 3.7419
11 M A 3.5450
12 S A 2.9672
13 T A 3.1166
14 V A 4.0439
15 I A 3.9623
16 L A 3.0920
17 S A 1.7316
18 A A 1.4432
19 A A 1.2176
20 A A 0.5729
21 P A 0.3891
22 L A 1.2158
23 S A 0.2199
24 G A -0.1716
25 A A -0.1071
26 S A -0.1707
27 A A 0.1380
28 A A 0.3106
29 C A 0.6377
30 T A 0.0723
31 G A -0.5610
32 S A -0.7477
33 T A -1.2267
34 Q A -1.9748
35 H A -2.1288
36 Q A -2.0745
37 C A -0.9144
38 G A -1.8278
39 E A -2.5939
40 A A -1.9901
41 E A -3.0225
42 A A -2.0863
43 K A -2.3157
44 G A -1.3524
45 P A -0.5262
46 L A 0.4203
47 G A -0.5106
48 K A -1.4978
49 P A -0.6638
50 V A -0.0457
51 E A -1.7824
52 A A -1.4313
53 E A -2.5896
54 A A -1.7408
55 K A -1.9506
56 P A -0.4432
57 L A 1.0529
58 G A 0.8359
59 L A 2.1867
60 A A 1.4990
61 G A 1.5192
62 F A 2.8676
63 V A 3.0425
64 A A 1.8193
65 P A 1.1141
66 F A 1.4780
67 P A -0.4923
68 E A -1.9273
69 A A -1.7080
70 E A -2.9165
71 A A -2.0881
72 K A -2.6946
73 G A -2.0393
74 P A -1.6646
75 Q A -2.1819
76 G A -1.8484
77 G A -1.9557
78 H A -2.3148
79 K A -2.3439
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 0.6149 6.2315 View CSV PDB
4.5 0.5516 6.1497 View CSV PDB
5.0 0.482 6.0366 View CSV PDB
5.5 0.435 5.9511 View CSV PDB
6.0 0.4373 5.9511 View CSV PDB
6.5 0.4972 5.9511 View CSV PDB
7.0 0.5997 5.9511 View CSV PDB
7.5 0.7231 5.9511 View CSV PDB
8.0 0.854 5.9511 View CSV PDB
8.5 0.9865 5.9511 View CSV PDB
9.0 1.1169 5.9511 View CSV PDB