Project name: 5f153fd6cbca55d

Status: done

Started: 2025-12-26 14:22:22
Chain sequence(s) A: HMTPSIENGKITTISDVKLLEKLRPLLAIDTPHTLEAIKVVQAHYGDSPEMKFRDWANLVKAVKFD
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 partially or entirely disordered. Average 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                                          (00:01:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5f153fd6cbca55d/tmp/folded.pdb                (00:01:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:31)
Show buried residues
Minimal score value
-3.0522
Maximal score value
0.6379
Average score
-0.9706
Total score value
-64.0574
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 H A -0.5252
2 M A 0.6379
3 T A 0.3378
4 P A 0.1966
5 S A 0.2922
6 I A 0.3936
7 E A -1.8466
8 N A -2.3217
9 G A -1.8399
10 K A -1.8795
11 I A 0.0000
12 T A -0.4772
13 T A -0.1687
14 I A 0.0000
15 S A 0.1842
16 D A -0.1257
17 V A 0.2223
18 K A -2.0309
19 L A 0.0000
20 L A -1.5709
21 E A -3.0522
22 K A -3.0211
23 L A 0.0000
24 R A -2.3652
25 P A -1.3303
26 L A -0.9758
27 L A -1.0843
28 A A -0.6874
29 I A -0.2410
30 D A -1.4149
31 T A -0.7608
32 P A -0.7730
33 H A -0.4485
34 T A -0.3204
35 L A 0.4928
36 E A -1.0260
37 A A 0.0000
38 I A 0.0000
39 K A -1.8070
40 V A -1.1709
41 V A 0.0000
42 Q A -1.4265
43 A A -1.0930
44 H A -1.1257
45 Y A -0.6750
46 G A -1.3580
47 D A -2.3040
48 S A -2.0362
49 P A -1.9679
50 E A -2.6361
51 M A 0.0000
52 K A -2.0302
53 F A -0.1595
54 R A -1.7897
55 D A -1.8392
56 W A 0.0000
57 A A -1.0182
58 N A -1.8155
59 L A 0.0000
60 V A 0.0000
61 K A -2.1394
62 A A -1.2781
63 V A -1.3456
64 K A -2.1132
65 F A -1.4908
66 D A -1.9079
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.8656 1.7276 View CSV PDB
4.5 -0.9514 1.6068 View CSV PDB
5.0 -1.0532 1.4257 View CSV PDB
5.5 -1.148 1.2154 View CSV PDB
6.0 -1.2101 1.0134 View CSV PDB
6.5 -1.2201 0.8593 View CSV PDB
7.0 -1.1785 0.7835 View CSV PDB
7.5 -1.1029 0.7773 View CSV PDB
8.0 -1.0091 0.8794 View CSV PDB
8.5 -0.9021 1.1082 View CSV PDB
9.0 -0.7808 1.3424 View CSV PDB