Project name: 604

Status: done

Started: 2026-05-09 19:23:36
Chain sequence(s) A: SSVVSAIVAELVAINALSAAEGLELERVLNLNITTIIDGEEKQFTTEQKLTLIINSLLDSGKITAAQKSALLDLLSALTA
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                                          (00:00:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7e8e85b469fc8f7/tmp/folded.pdb                (00:00:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:58)
Show buried residues
Minimal score value
-2.7814
Maximal score value
1.555
Average score
-0.508
Total score value
-40.6367
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 -0.5399
2 S A -0.1079
3 V A 0.1783
4 V A 0.0000
5 S A -0.4689
6 A A -0.1248
7 I A 0.0000
8 V A 0.0000
9 A A -0.0759
10 E A -0.6240
11 L A 0.0000
12 V A 0.0408
13 A A -0.0862
14 I A -0.1695
15 N A -1.0679
16 A A 0.0000
17 L A 0.0000
18 S A -0.5010
19 A A -0.1278
20 A A -0.2487
21 E A -1.2715
22 G A 0.0000
23 L A 0.0644
24 E A -1.5659
25 L A -0.9903
26 E A -1.4445
27 R A -2.0550
28 V A -0.3697
29 L A 0.0000
30 N A -1.2074
31 L A -0.1606
32 N A -0.1818
33 I A 1.5550
34 T A 0.1795
35 T A 0.0265
36 I A 0.4295
37 I A -0.1980
38 D A -1.8449
39 G A -1.8196
40 E A -2.7234
41 E A -2.7814
42 K A -1.8142
43 Q A -1.3434
44 F A -0.3422
45 T A -0.7281
46 T A -0.8810
47 E A -0.9816
48 Q A -0.8988
49 K A -0.2803
50 L A 0.0000
51 T A 0.0878
52 L A 1.0675
53 I A 0.6081
54 I A 0.0000
55 N A -0.3001
56 S A -0.5507
57 L A 0.0000
58 L A -1.1116
59 D A -2.1462
60 S A -1.6152
61 G A -1.6018
62 K A -1.7828
63 I A 0.0000
64 T A -0.7307
65 A A -0.4444
66 A A -0.2025
67 Q A -0.6663
68 K A -0.7010
69 S A -0.6960
70 A A -0.6606
71 L A 0.0000
72 L A -0.6403
73 D A -1.4397
74 L A -0.2383
75 L A 0.0000
76 S A -0.4438
77 A A 0.0911
78 L A 0.5435
79 T A 0.2117
80 A A 0.2777
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 0.062 2.8927 View CSV PDB
4.5 -0.0434 2.8938 View CSV PDB
5.0 -0.1727 2.8969 View CSV PDB
5.5 -0.3058 2.9049 View CSV PDB
6.0 -0.4236 2.9214 View CSV PDB
6.5 -0.5106 2.9464 View CSV PDB
7.0 -0.5638 2.9764 View CSV PDB
7.5 -0.5937 3.0086 View CSV PDB
8.0 -0.6111 3.0415 View CSV PDB
8.5 -0.6196 3.0744 View CSV PDB
9.0 -0.6166 3.1069 View CSV PDB