Project name: 1583

Status: done

Started: 2026-05-07 14:52:45
Chain sequence(s) A: SLTIVQQIFARHLNLPLSQIKPDSTFTSLNCDSLQFAKIVSELKNNYGLGDGQITPSTTVQQLADIIDEN
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max 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                                          (00:01:14)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/345ef963dd1d9e3/tmp/folded.pdb                (00:01:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:24)
Show buried residues
Minimal score value
-3.5062
Maximal score value
0.9285
Average score
-1.0188
Total score value
-71.3165
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 -0.2861
2 L A -0.4159
3 T A 0.2638
4 I A 0.9285
5 V A 0.0000
6 Q A -0.5748
7 Q A -0.2725
8 I A 0.0000
9 F A 0.0000
10 A A 0.0000
11 R A -1.9299
12 H A -1.2031
13 L A 0.0000
14 N A -1.5443
15 L A -0.7531
16 P A -0.5872
17 L A -0.3520
18 S A -0.7583
19 Q A -1.4271
20 I A 0.0000
21 K A -2.6163
22 P A -2.2142
23 D A -2.7037
24 S A 0.0000
25 T A -1.1585
26 F A 0.0000
27 T A -0.8867
28 S A -0.7947
29 L A -0.8138
30 N A -1.6960
31 C A -1.1808
32 D A -1.6480
33 S A -0.4694
34 L A 0.7668
35 Q A -0.6266
36 F A -0.0820
37 A A 0.0661
38 K A -0.5055
39 I A 0.0000
40 V A -0.5977
41 S A -1.1160
42 E A -1.4554
43 L A 0.0000
44 K A -2.3046
45 N A -2.4407
46 N A -2.1523
47 Y A -1.3586
48 G A -2.1759
49 L A 0.0000
50 G A -1.8905
51 D A -2.4614
52 G A -1.6668
53 Q A -1.4356
54 I A -0.6212
55 T A -0.3560
56 P A -0.4297
57 S A -0.6697
58 T A 0.0000
59 T A -1.6317
60 V A 0.0000
61 Q A -1.9703
62 Q A -2.0808
63 L A 0.0000
64 A A 0.0000
65 D A -2.8409
66 I A -2.2127
67 I A -2.2319
68 D A -3.4147
69 E A -3.5062
70 N A -2.8199
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 -0.4568 1.3756 View CSV PDB
4.5 -0.5398 1.3756 View CSV PDB
5.0 -0.6337 1.3756 View CSV PDB
5.5 -0.7281 1.3756 View CSV PDB
6.0 -0.8134 1.3756 View CSV PDB
6.5 -0.8853 1.3756 View CSV PDB
7.0 -0.9439 1.3756 View CSV PDB
7.5 -0.9906 1.3756 View CSV PDB
8.0 -1.0257 1.3756 View CSV PDB
8.5 -1.0452 1.3756 View CSV PDB
9.0 -1.0439 1.3756 View CSV PDB