Project name: 72p

Status: done

Started: 2026-05-10 13:32:27
Chain sequence(s) A: GIDALMKELRSLTSQISDIAIDQYNPALLKKAQDLENEGFDAYQAEDEDKLKVLIEQAKELLAAAQAEQQ
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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:33)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc50e78519e1d67/tmp/folded.pdb                (00:01:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:05)
Show buried residues
Minimal score value
-4.1532
Maximal score value
0.526
Average score
-1.6637
Total score value
-116.4605
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 -1.0896
2 I A -2.1279
3 D A -2.3035
4 A A -1.7614
5 L A -2.1098
6 M A 0.0000
7 K A -3.1668
8 E A -3.0026
9 L A 0.0000
10 R A -2.8674
11 S A -1.9828
12 L A -2.1198
13 T A 0.0000
14 S A -1.6826
15 Q A -1.4237
16 I A 0.0000
17 S A -1.6090
18 D A -1.7563
19 I A -1.2753
20 A A 0.0000
21 I A 0.4882
22 D A -1.5593
23 Q A -1.2438
24 Y A 0.5260
25 N A -0.2149
26 P A -0.4815
27 A A -1.0799
28 L A 0.0000
29 L A -1.6751
30 K A -3.4775
31 K A -3.5086
32 A A 0.0000
33 Q A -3.9595
34 D A -4.1532
35 L A 0.0000
36 E A -3.1818
37 N A -3.1052
38 E A -2.9021
39 G A 0.0000
40 F A -1.3688
41 D A -2.6607
42 A A 0.0000
43 Y A -1.7020
44 Q A -1.9573
45 A A -1.9847
46 E A -3.2159
47 D A -3.2962
48 E A -3.1995
49 D A -3.2115
50 K A -2.8249
51 L A 0.0000
52 K A -2.6171
53 V A -0.8288
54 L A 0.0000
55 I A 0.0000
56 E A -2.9420
57 Q A -2.5189
58 A A 0.0000
59 K A -2.6010
60 E A -3.0735
61 L A 0.0000
62 L A -1.5082
63 A A -1.4460
64 A A -1.4733
65 A A 0.0000
66 Q A -2.2873
67 A A -1.9009
68 E A -2.8044
69 Q A -2.8587
70 Q A -2.3722
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 -0.8601 3.583 View CSV PDB
4.5 -1.0263 3.347 View CSV PDB
5.0 -1.2434 3.0404 View CSV PDB
5.5 -1.4783 2.698 View CSV PDB
6.0 -1.6933 2.3418 View CSV PDB
6.5 -1.8592 1.9811 View CSV PDB
7.0 -1.9656 1.7601 View CSV PDB
7.5 -2.0221 1.9557 View CSV PDB
8.0 -2.0459 2.1608 View CSV PDB
8.5 -2.0458 2.3683 View CSV PDB
9.0 -2.0176 2.5737 View CSV PDB