Project name: 7d0b5bafd24efa7

Status: done

Started: 2025-02-22 10:36:27
Chain sequence(s) A: MGEMFKFIYTFILFVHLFLVVIFEDIGHIKYCGIVDDCYKSKKPLFKIWKCVENVCVLWYK
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.         (00:00:01)
[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                                          (00:00:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7d0b5bafd24efa7/tmp/folded.pdb                (00:00:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:27)
Show buried residues
Minimal score value
-2.8174
Maximal score value
5.255
Average score
1.1888
Total score value
72.5168
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 M A 0.5307
2 G A -0.3502
3 E A -1.0288
4 M A 0.9698
5 F A 1.5242
6 K A 0.3141
7 F A 2.5683
8 I A 3.3582
9 Y A 3.6161
10 T A 3.4961
11 F A 4.7706
12 I A 4.4268
13 L A 4.4287
14 F A 5.0041
15 V A 4.0182
16 H A 3.2811
17 L A 4.8481
18 F A 5.2550
19 L A 3.9038
20 V A 4.1332
21 V A 3.6224
22 I A 2.7619
23 F A 2.5765
24 E A -0.2373
25 D A -0.6442
26 I A 1.0235
27 G A -0.3819
28 H A -0.7067
29 I A 0.7557
30 K A 0.1686
31 Y A 0.9858
32 C A 0.0000
33 G A 0.2406
34 I A 1.8234
35 V A 1.0257
36 D A -1.0686
37 D A -0.7196
38 C A 0.0000
39 Y A -1.1867
40 K A -2.5751
41 S A -2.3393
42 K A -2.8174
43 K A -2.2630
44 P A -0.0606
45 L A 1.6906
46 F A 2.2854
47 K A 0.9280
48 I A 1.2965
49 W A 1.2006
50 K A 0.5674
51 C A 0.7249
52 V A 0.5889
53 E A -1.6144
54 N A -0.7182
55 V A 0.6381
56 C A 0.9549
57 V A 1.4505
58 L A 1.6791
59 W A 1.2797
60 Y A 1.2299
61 K A -0.7169
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 2.1806 8.5126 View CSV PDB
4.5 2.1023 8.5261 View CSV PDB
5.0 2.0138 8.5631 View CSV PDB
5.5 1.9405 8.6448 View CSV PDB
6.0 1.9073 8.7177 View CSV PDB
6.5 1.9286 8.7598 View CSV PDB
7.0 1.9967 8.7857 View CSV PDB
7.5 2.0914 8.8557 View CSV PDB
8.0 2.1988 8.9267 View CSV PDB
8.5 2.3148 8.9977 View CSV PDB
9.0 2.4409 9.0674 View CSV PDB