Project name: b6f74ecae0d7357

Status: done

Started: 2026-07-14 12:30:41
Chain sequence(s) A: MKKLAILALSAVWAMGSVAVSYAADSTSEMSSTTMMKADKKSGAMMETDNHSATMMKADKHPGTMMKKEKKPAAGMAMKKKEEVKNPM
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:32)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b6f74ecae0d7357/tmp/folded.pdb                (00:02:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:17)
Show buried residues
Minimal score value
-4.1997
Maximal score value
1.375
Average score
-1.1836
Total score value
-104.1559
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 -2.4912
2 K A -2.3571
3 K A -2.8654
4 L A 0.0000
5 A A 0.0000
6 I A -0.0334
7 L A 0.2699
8 A A 0.4253
9 L A 0.0000
10 S A 0.6350
11 A A 0.0000
12 V A 0.0000
13 W A 1.3750
14 A A 0.7135
15 M A 0.3888
16 G A 0.3548
17 S A -0.1488
18 V A -0.1843
19 A A 0.1206
20 V A 0.9186
21 S A 1.0721
22 Y A 0.8236
23 A A 0.0000
24 A A -0.4957
25 D A -0.9188
26 S A -0.7518
27 T A -0.8318
28 S A -0.9599
29 E A -1.7247
30 M A -0.4044
31 S A 0.0000
32 S A -0.2340
33 T A -0.4162
34 T A -0.3470
35 M A -0.0616
36 M A -0.3517
37 K A -2.2169
38 A A 0.0000
39 D A -1.6665
40 K A -2.9109
41 K A -2.7581
42 S A 0.0000
43 G A 0.0000
44 A A -1.1388
45 M A -0.0074
46 M A -0.8780
47 E A -2.4762
48 T A -2.0992
49 D A -2.8555
50 N A -2.5073
51 H A -1.7357
52 S A -1.4719
53 A A -1.4624
54 T A -1.3335
55 M A -0.8834
56 M A -0.9880
57 K A -2.4564
58 A A -2.0556
59 D A -2.9507
60 K A -3.1984
61 H A -2.7183
62 P A -1.9809
63 G A -1.6225
64 T A -2.1005
65 M A -2.1210
66 M A -1.8969
67 K A -2.9750
68 K A -2.6890
69 E A -3.9117
70 K A -4.1997
71 K A -3.5056
72 P A -2.0986
73 A A 0.0000
74 A A -1.9112
75 G A -1.2232
76 M A -0.4423
77 A A -0.6522
78 M A -1.0141
79 K A -2.5660
80 K A -2.1369
81 K A -1.8756
82 E A -2.5724
83 E A -3.0858
84 V A -1.5550
85 K A -1.9308
86 N A -2.2589
87 P A -0.8656
88 M A 0.2852
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 -1.3745 3.8933 View CSV PDB
4.5 -1.4552 3.8933 View CSV PDB
5.0 -1.545 3.8933 View CSV PDB
5.5 -1.6084 3.8933 View CSV PDB
6.0 -1.6058 3.8933 View CSV PDB
6.5 -1.5179 3.8933 View CSV PDB
7.0 -1.361 3.8933 View CSV PDB
7.5 -1.1658 3.8933 View CSV PDB
8.0 -0.9526 3.8933 View CSV PDB
8.5 -0.7299 3.8933 View CSV PDB
9.0 -0.5001 3.8933 View CSV PDB