Project name: 838a30c9bc2396d

Status: done

Started: 2026-06-10 19:10:19
Chain sequence(s) A: MQGQDTQWTQSTEHINTQRRENGQQTQKPEHLNSTQLMDHYLRTTNRADMHKQIACWKQWLSLKSPTQGSLETLVLKRWKSFSKQEWTN
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/838a30c9bc2396d/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:19)
Show buried residues
Minimal score value
-5.3392
Maximal score value
0.8108
Average score
-1.7387
Total score value
-154.7443
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 0.0195
2 Q A -1.6564
3 G A -1.6542
4 Q A -1.8640
5 D A -2.4287
6 T A -1.8988
7 Q A -2.1023
8 W A -0.8787
9 T A -1.3519
10 Q A -1.9365
11 S A -1.2613
12 T A -1.2608
13 E A -2.9783
14 H A -2.4382
15 I A -1.7464
16 N A -3.0567
17 T A -3.3535
18 Q A -4.1307
19 R A -4.9017
20 R A -5.3392
21 E A -5.0088
22 N A -4.7655
23 G A -4.8520
24 Q A -4.6356
25 Q A -4.0173
26 T A -3.8205
27 Q A -4.3494
28 K A -3.5611
29 P A -2.5906
30 E A -3.8194
31 H A -2.6631
32 L A -1.1118
33 N A -2.2025
34 S A -1.2727
35 T A -0.9481
36 Q A -1.3463
37 L A 0.3868
38 M A 0.2972
39 D A -1.7671
40 H A -1.3097
41 Y A 0.2255
42 L A -0.6734
43 R A -2.6553
44 T A -1.8248
45 T A -1.8448
46 N A -3.0874
47 R A -3.5070
48 A A -2.7093
49 D A -3.2498
50 M A -2.0934
51 H A -2.3728
52 K A -2.8626
53 Q A -1.9562
54 I A -0.3294
55 A A -0.7853
56 C A -0.0083
57 W A 0.5418
58 K A -1.1223
59 Q A -0.6593
60 W A 0.8108
61 L A -0.0365
62 S A -0.3513
63 L A 0.5936
64 K A -1.1043
65 S A -0.5777
66 P A -0.5521
67 T A -0.7906
68 Q A -1.2476
69 G A -0.9655
70 S A -0.2150
71 L A 0.3665
72 E A -1.0944
73 T A -0.2632
74 L A 0.3609
75 V A 0.6146
76 L A 0.3132
77 K A -1.5247
78 R A -1.6035
79 W A -0.1322
80 K A -1.9337
81 S A -1.7425
82 F A -0.2436
83 S A -1.4443
84 K A -2.5880
85 Q A -2.3395
86 E A -2.3007
87 W A -0.7693
88 T A -1.4727
89 N A -1.9606
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 -1.6215 2.8685 View CSV PDB
4.5 -1.7006 2.8828 View CSV PDB
5.0 -1.7933 2.9192 View CSV PDB
5.5 -1.8682 2.9976 View CSV PDB
6.0 -1.9006 3.1421 View CSV PDB
6.5 -1.8875 3.3637 View CSV PDB
7.0 -1.8359 3.6412 View CSV PDB
7.5 -1.7533 3.9454 View CSV PDB
8.0 -1.6502 4.2591 View CSV PDB
8.5 -1.5331 4.5751 View CSV PDB
9.0 -1.4033 4.889 View CSV PDB