Project name: 18b7628f3f5d994

Status: done

Started: 2026-03-09 15:34:23
Chain sequence(s) A: MAKGQSLQDPFLNALRRERIPVSIYLVNGIKLQGQIESFDQFVILLKNTVNQMVYKHAISTVVPARAVSHHSGEQQRAPSDRPEKTED
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                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/18b7628f3f5d994/tmp/folded.pdb                (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:08)
Show buried residues
Minimal score value
-3.8382
Maximal score value
1.2868
Average score
-1.1452
Total score value
-100.7749
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 0.5893
2 A A -0.5865
3 K A -2.0202
4 G A -1.5031
5 Q A -2.0367
6 S A -1.1614
7 L A 0.0477
8 Q A -1.3137
9 D A -2.1335
10 P A -1.4576
11 F A -0.8398
12 L A 0.0000
13 N A -2.4414
14 A A -2.0564
15 L A 0.0000
16 R A -3.2204
17 R A -3.5365
18 E A -2.7451
19 R A -3.4760
20 I A 0.0000
21 P A -1.6114
22 V A 0.0000
23 S A 0.0000
24 I A 0.0000
25 Y A 0.8673
26 L A 1.0739
27 V A 1.2868
28 N A -0.1141
29 G A 0.2793
30 I A 1.2311
31 K A -0.1963
32 L A -0.5125
33 Q A -1.5877
34 G A -1.9133
35 Q A -2.6984
36 I A 0.0000
37 E A -2.9652
38 S A -1.5705
39 F A -0.8793
40 D A -1.6999
41 Q A -1.2706
42 F A 0.9359
43 V A 0.0000
44 I A 0.0000
45 L A -0.3460
46 L A 0.0000
47 K A -1.9227
48 N A -1.9471
49 T A -0.3286
50 V A 0.5409
51 N A -1.1880
52 Q A -0.4228
53 M A 1.1456
54 V A 0.0000
55 Y A 0.9473
56 K A 0.1072
57 H A -0.1474
58 A A 0.1945
59 I A 0.6420
60 S A 0.5530
61 T A 0.5880
62 V A 0.6658
63 V A 0.7136
64 P A -0.2439
65 A A -0.6622
66 R A -1.4785
67 A A -0.6980
68 V A -0.6763
69 S A -0.9848
70 H A -1.3664
71 H A -2.2137
72 S A -1.8527
73 G A -2.9381
74 E A -3.5370
75 Q A -3.5394
76 Q A -3.3288
77 R A -3.3096
78 A A -1.8910
79 P A -1.7858
80 S A -2.0278
81 D A -3.1844
82 R A -3.7597
83 P A -3.0990
84 E A -3.8382
85 K A -3.7356
86 T A -2.8263
87 E A -3.4636
88 D A -2.8932
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 -1.039 3.4241 View CSV PDB
4.5 -1.1163 3.304 View CSV PDB
5.0 -1.2052 3.1877 View CSV PDB
5.5 -1.2892 3.0879 View CSV PDB
6.0 -1.3519 3.0086 View CSV PDB
6.5 -1.3886 2.9361 View CSV PDB
7.0 -1.4059 2.8547 View CSV PDB
7.5 -1.4108 2.7662 View CSV PDB
8.0 -1.4056 2.6865 View CSV PDB
8.5 -1.3892 2.6344 View CSV PDB
9.0 -1.3598 2.6167 View CSV PDB