Project name: 711af6a1d98db46

Status: done

Started: 2026-06-10 19:11:04
Chain sequence(s) A: MEQEQDTPWTQTEHTNTQKRESGRQTQRLVHPSSTRLMDHYLRIMNQVGMHKQTVFRLWLSLKNPTQEYLRIHALKQWKLFNKQGIN
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                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/711af6a1d98db46/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:39)
Show buried residues
Minimal score value
-4.0162
Maximal score value
1.9538
Average score
-1.0601
Total score value
-92.2255
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 -0.1895
2 E A -2.3571
3 Q A -3.1015
4 E A -3.8459
5 Q A -3.2933
6 D A -2.7531
7 T A -1.0810
8 P A -0.2972
9 W A 0.5120
10 T A -0.3819
11 Q A -1.5926
12 T A -1.6503
13 E A -2.8313
14 H A -2.4560
15 T A -1.8383
16 N A -2.3864
17 T A -2.0895
18 Q A -3.1392
19 K A -3.8678
20 R A -4.0162
21 E A -3.7739
22 S A -2.6994
23 G A -2.5605
24 R A -3.1510
25 Q A -2.9776
26 T A -2.2111
27 Q A -2.1948
28 R A -1.7594
29 L A 0.2873
30 V A 0.1525
31 H A -0.8676
32 P A -0.6939
33 S A -0.8686
34 S A -0.6193
35 T A -0.8026
36 R A -1.6649
37 L A 0.3424
38 M A 0.4031
39 D A -1.2583
40 H A -0.9630
41 Y A 0.6539
42 L A 0.0279
43 R A -1.4465
44 I A 0.3580
45 M A 0.1654
46 N A -1.4344
47 Q A -1.4124
48 V A -0.5364
49 G A -1.3458
50 M A -0.5386
51 H A -1.6408
52 K A -1.9502
53 Q A -1.3813
54 T A -0.2631
55 V A 0.9469
56 F A 1.3765
57 R A -0.1975
58 L A 1.8754
59 W A 1.9538
60 L A 0.8870
61 S A 0.6582
62 L A 0.8588
63 K A -1.5986
64 N A -2.0805
65 P A -1.4527
66 T A -1.2570
67 Q A -2.3004
68 E A -2.3232
69 Y A 0.1359
70 L A 0.0654
71 R A -1.4390
72 I A -0.0477
73 H A -0.9015
74 A A -0.3787
75 L A 0.4915
76 K A -1.0599
77 Q A -0.3850
78 W A 0.7211
79 K A -0.8556
80 L A 0.1557
81 F A 0.9576
82 N A -0.9286
83 K A -1.7134
84 Q A -1.4985
85 G A -0.6985
86 I A 0.2902
87 N A -1.2022
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 -1.1283 4.2055 View CSV PDB
4.5 -1.1861 4.1728 View CSV PDB
5.0 -1.2457 4.1326 View CSV PDB
5.5 -1.281 4.0892 View CSV PDB
6.0 -1.2771 4.0448 View CSV PDB
6.5 -1.234 4.0001 View CSV PDB
7.0 -1.1629 4.123 View CSV PDB
7.5 -1.0779 4.4272 View CSV PDB
8.0 -0.9871 4.7452 View CSV PDB
8.5 -0.8924 5.0669 View CSV PDB
9.0 -0.7931 5.3863 View CSV PDB