Project name: 7bd5b6c140ff2ea

Status: done

Started: 2026-05-27 17:48:48
Chain sequence(s) A: SALDQVKSRVQKVLEKVLSQIASDPNLSAQQRFLVSHAVYEDISHVQDTISTLDVSSANQVVDATAQQLEALLKQASAQ
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:10)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7bd5b6c140ff2ea/tmp/folded.pdb                (00:02:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:04)
Show buried residues
Minimal score value
-3.0864
Maximal score value
1.5081
Average score
-1.0598
Total score value
-83.728
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 S A -0.7021
2 A A -0.4318
3 L A -0.0920
4 D A -2.0680
5 Q A -2.0219
6 V A 0.0000
7 K A -2.2410
8 S A -2.1580
9 R A -2.3337
10 V A 0.0000
11 Q A -2.6095
12 K A -3.0864
13 V A 0.0000
14 L A -1.6234
15 E A -2.5651
16 K A -2.9592
17 V A 0.0000
18 L A -1.0099
19 S A -1.3072
20 Q A -1.8139
21 I A 0.0000
22 A A -0.4882
23 S A -0.8929
24 D A -1.3592
25 P A -1.1577
26 N A -1.9560
27 L A 0.0000
28 S A -0.8290
29 A A -0.3595
30 Q A -0.5165
31 Q A -0.3769
32 R A -0.0621
33 F A 1.5081
34 L A 1.3695
35 V A 0.0000
36 S A 0.3330
37 H A -0.2553
38 A A -0.3265
39 V A 0.0000
40 Y A -0.6196
41 E A -2.2219
42 D A -1.9454
43 I A 0.0000
44 S A -1.8049
45 H A -2.3716
46 V A 0.0000
47 Q A -2.3530
48 D A -2.5160
49 T A -1.2607
50 I A 0.0000
51 S A -0.7865
52 T A -0.5465
53 L A -0.3423
54 D A -0.9931
55 V A 0.0575
56 S A -0.5605
57 S A -0.8294
58 A A 0.0000
59 N A -1.3855
60 Q A -1.5200
61 V A -0.6497
62 V A 0.0000
63 D A -2.1799
64 A A -1.6019
65 T A 0.0000
66 A A -2.1001
67 Q A -2.2846
68 Q A -2.2732
69 L A 0.0000
70 E A -2.5710
71 A A -1.8825
72 L A -1.2881
73 L A 0.0000
74 K A -2.8242
75 Q A -2.2721
76 A A 0.0000
77 S A -1.8827
78 A A -1.6198
79 Q A -1.9065
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 -0.9255 3.2488 View CSV PDB
4.5 -1.0132 3.262 View CSV PDB
5.0 -1.1089 3.2935 View CSV PDB
5.5 -1.196 3.3477 View CSV PDB
6.0 -1.2625 3.4079 View CSV PDB
6.5 -1.3045 3.4503 View CSV PDB
7.0 -1.3245 3.4706 View CSV PDB
7.5 -1.3285 3.4783 View CSV PDB
8.0 -1.3195 3.4808 View CSV PDB
8.5 -1.2963 3.4816 View CSV PDB
9.0 -1.2564 3.4819 View CSV PDB