Project name: 873

Status: done

Started: 2026-02-09 19:06:41
Chain sequence(s) A: GCCGGADCTTCTGACTGCGSCTAATTCTGSTDCANATTCTNSTQCTNANTCTGSSSCSGATACTGSSGCPGS
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/16db716c4d070fa/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:05)
Show buried residues
Minimal score value
-2.2927
Maximal score value
0.1191
Average score
-0.6492
Total score value
-46.7426
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 G A -0.2420
2 C A -0.1030
3 C A 0.1191
4 G A -0.6404
5 G A -0.8603
6 A A -0.9867
7 D A -1.8436
8 C A 0.0000
9 T A -0.7222
10 T A -0.4485
11 C A 0.0000
12 T A -0.2907
13 G A -0.2457
14 A A -0.0239
15 C A 0.0000
16 T A -0.3513
17 G A -0.6554
18 C A 0.0000
19 G A -1.0285
20 S A -1.1174
21 C A 0.0000
22 T A -0.9671
23 A A -0.5347
24 A A 0.0000
25 T A -0.4682
26 T A -0.3117
27 C A 0.0000
28 T A -0.6444
29 G A -1.1050
30 S A 0.0000
31 T A -1.1998
32 D A -1.4233
33 C A 0.0000
34 A A -1.5440
35 N A -1.8972
36 A A 0.0000
37 T A -1.1537
38 T A -0.7466
39 C A 0.0000
40 T A -0.9061
41 N A -1.6493
42 S A 0.0000
43 T A -1.1447
44 Q A -1.6624
45 C A 0.0000
46 T A -1.7280
47 N A -2.2927
48 A A 0.0000
49 N A -1.7154
50 T A -0.8236
51 C A 0.0000
52 T A -0.6082
53 G A -1.0086
54 S A 0.0000
55 S A -0.9701
56 S A -1.1428
57 C A 0.0000
58 S A -1.3380
59 G A -1.3873
60 A A 0.0000
61 T A -0.5537
62 A A -0.2780
63 C A -0.2695
64 T A -0.2560
65 G A -0.7449
66 S A -0.7663
67 S A -0.7693
68 G A -1.0051
69 C A 0.0000
70 P A -0.8283
71 G A -0.8203
72 S A -0.6378
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 likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.072 2.2265 View CSV PDB
4.5 -0.0941 2.1873 View CSV PDB
5.0 -0.1191 2.1452 View CSV PDB
5.5 -0.1454 2.1021 View CSV PDB
6.0 -0.1721 2.0587 View CSV PDB
6.5 -0.1989 2.0153 View CSV PDB
7.0 -0.2255 1.9722 View CSV PDB
7.5 -0.2516 1.9304 View CSV PDB
8.0 -0.2763 1.8918 View CSV PDB
8.5 -0.2974 1.8608 View CSV PDB
9.0 -0.3125 1.8414 View CSV PDB