Project name: e94ce7bcba7abce

Status: done

Started: 2025-02-22 08:36:28
Chain sequence(s) A: MQRVKNMTETLKFVYILILFIFIFLVLMVCDSAFIQLSKPCISDKECSIVKNYRARCRKGYCVRRRIR
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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e94ce7bcba7abce/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:39)
Show buried residues
Minimal score value
-4.1836
Maximal score value
6.2924
Average score
0.4943
Total score value
33.6096
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 0.0006
2 Q A -1.6462
3 R A -1.8357
4 V A -0.1447
5 K A -2.0169
6 N A -2.2171
7 M A -0.2297
8 T A -0.6332
9 E A -1.3951
10 T A 0.2295
11 L A 1.5271
12 K A 0.6402
13 F A 2.7832
14 V A 3.3063
15 Y A 3.6297
16 I A 3.9230
17 L A 4.6130
18 I A 5.5287
19 L A 5.2874
20 F A 5.6253
21 I A 6.2924
22 F A 6.2399
23 I A 5.7404
24 F A 6.1354
25 L A 5.4944
26 V A 4.5689
27 L A 4.3306
28 M A 3.7763
29 V A 3.6864
30 C A 2.3002
31 D A 0.9058
32 S A 1.2560
33 A A 1.5955
34 F A 2.2816
35 I A 1.4932
36 Q A 0.0231
37 L A 1.4916
38 S A 0.4658
39 K A -1.1342
40 P A -0.7503
41 C A 0.0000
42 I A 0.9487
43 S A -0.6592
44 D A -2.1035
45 K A -2.0444
46 E A -1.3748
47 C A 0.0000
48 S A -0.5998
49 I A 0.4165
50 V A -0.6358
51 K A -1.9508
52 N A -2.8894
53 Y A -2.9893
54 R A -3.2889
55 A A 0.0000
56 R A -3.2394
57 C A -2.2384
58 R A -2.6119
59 K A -2.3391
60 G A -1.2673
61 Y A -0.9289
62 C A -1.8444
63 V A -1.8585
64 R A -2.7818
65 R A -4.1836
66 R A -4.0562
67 I A -2.6295
68 R A -2.4091
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 0.5323 10.7779 View CSV PDB
4.5 0.4837 10.7779 View CSV PDB
5.0 0.4304 10.7779 View CSV PDB
5.5 0.3894 10.7779 View CSV PDB
6.0 0.3791 10.7779 View CSV PDB
6.5 0.4084 10.7779 View CSV PDB
7.0 0.4731 10.7779 View CSV PDB
7.5 0.5614 10.7779 View CSV PDB
8.0 0.6631 10.7779 View CSV PDB
8.5 0.7742 10.7779 View CSV PDB
9.0 0.8932 10.7779 View CSV PDB