Project name: fd0262ef244aa70

Status: done

Started: 2026-06-01 02:16:58
Chain sequence(s) A: MKKKIISAILMSTVILSAAAPLSGASADYKDDDDKACTGSTQHQCGGSGGPQGIWGQGSGKPVEAAAKGHKGSGFVAPFPACTGSTQHQCGGSGGPQGIWGQGSGKPVEAAAKGHKGSGFVAPFP
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                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fd0262ef244aa70/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:02)
Show buried residues
Minimal score value
-4.6838
Maximal score value
4.0576
Average score
-0.4205
Total score value
-33.6395
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 -0.4570
2 K A -2.0394
3 K A -2.4786
4 K A -1.8081
5 I A 0.3018
6 I A 0.9539
7 S A 0.6869
8 A A 1.5365
9 I A 3.2681
10 L A 3.8390
11 M A 3.6157
12 S A 3.0088
13 T A 3.1290
14 V A 4.0576
15 I A 3.9749
16 L A 3.1022
17 S A 1.7325
18 A A 1.4594
19 A A 1.2809
20 A A 0.5955
21 P A 0.3770
22 L A 1.1914
23 S A 0.2083
24 G A -0.1642
25 A A -0.2259
26 S A -0.4994
27 A A -0.8017
28 D A -1.9439
29 Y A -1.3851
30 K A -3.2960
31 D A -4.2907
32 D A -4.6838
33 D A -4.5743
34 D A -4.2412
35 K A -3.2943
36 A A -1.7013
37 C A -0.8706
38 T A -0.7893
39 G A -0.9627
40 S A -0.8182
41 T A -1.2681
42 Q A -2.0028
43 H A -2.0091
44 Q A -1.5333
45 C A -0.5788
46 G A -1.1793
47 G A -1.1926
48 S A -1.0046
49 G A -1.2124
50 G A -1.3796
51 P A -1.0929
52 Q A -1.2062
53 G A -0.2119
54 I A 1.3759
55 W A 0.7600
56 G A -0.3876
57 Q A -1.2753
58 G A -1.3672
59 S A -1.2905
60 G A -1.4560
61 K A -1.8854
62 P A -0.7366
63 V A -0.3009
64 E A -1.7222
65 A A -1.4818
66 A A -1.3994
67 A A -1.9043
68 K A -2.7574
69 G A -2.4295
70 H A -2.7490
71 K A -2.9297
72 G A -1.6913
73 S A -0.4263
74 G A 0.4393
75 F A 2.4400
76 V A 2.7498
77 A A 1.7486
78 P A 1.3689
79 F A 1.9313
80 P A 0.6150
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 0.4245 6.2215 View CSV PDB
4.5 0.3537 6.2215 View CSV PDB
5.0 0.2798 6.2215 View CSV PDB
5.5 0.2259 6.2215 View CSV PDB
6.0 0.2093 6.2215 View CSV PDB
6.5 0.231 6.2215 View CSV PDB
7.0 0.279 6.2215 View CSV PDB
7.5 0.3406 6.2215 View CSV PDB
8.0 0.41 6.2215 View CSV PDB
8.5 0.489 6.2215 View CSV PDB
9.0 0.5833 6.2215 View CSV PDB