Project name: e215b91398b16e4

Status: done

Started: 2025-02-22 13:31:10
Chain sequence(s) A: MGMSKSIKVILSLALVVFLALAGTKVEASVRYITYPAIDRGDHAVHCDKAHPNTCKKKQANPYRRGCGVLEGCHRETGPKPT
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)
[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                                          (00:00:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e215b91398b16e4/tmp/folded.pdb                (00:00:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:08)
Show buried residues
Minimal score value
-4.0876
Maximal score value
5.5821
Average score
-0.1588
Total score value
-13.0178
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 0.9390
2 G A 0.0386
3 M A 0.0248
4 S A -0.6198
5 K A -1.4181
6 S A 0.1057
7 I A 1.4206
8 K A 0.4065
9 V A 1.9642
10 I A 3.6345
11 L A 3.6204
12 S A 3.3734
13 L A 4.7178
14 A A 4.3234
15 L A 5.3751
16 V A 5.5821
17 V A 5.3930
18 F A 5.3323
19 L A 4.6484
20 A A 3.1144
21 L A 3.3359
22 A A 1.7896
23 G A 0.5105
24 T A -0.3406
25 K A -1.1654
26 V A 0.3673
27 E A -1.2493
28 A A -0.6364
29 S A -0.0178
30 V A 1.3571
31 R A 0.1649
32 Y A 2.0140
33 I A 2.6549
34 T A 1.6414
35 Y A 2.1690
36 P A 0.9269
37 A A 0.2747
38 I A 0.6017
39 D A -2.5897
40 R A -3.5297
41 G A -2.9278
42 D A -3.3275
43 H A -2.7080
44 A A -1.2134
45 V A -0.5436
46 H A -0.7859
47 C A -1.3428
48 D A -2.4043
49 K A -2.7683
50 A A -1.7980
51 H A -2.3141
52 P A -2.3698
53 N A -2.3383
54 T A -1.7946
55 C A -2.0468
56 K A -2.9458
57 K A -3.8591
58 K A -4.0876
59 Q A -2.9973
60 A A -1.7465
61 N A -1.9080
62 P A -1.2353
63 Y A -0.6356
64 R A -2.4651
65 R A -2.5824
66 G A -1.2588
67 C A -0.3136
68 G A 0.4507
69 V A 1.9552
70 L A 1.4995
71 E A -0.6692
72 G A -0.6493
73 C A -0.5999
74 H A -2.3323
75 R A -3.1182
76 E A -3.2803
77 T A -1.9452
78 G A -1.7505
79 P A -1.5719
80 K A -2.2571
81 P A -1.5130
82 T A -0.7733
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0918 8.1482 View CSV PDB
4.5 -0.1478 8.1482 View CSV PDB
5.0 -0.208 8.1482 View CSV PDB
5.5 -0.2493 8.1482 View CSV PDB
6.0 -0.2457 8.1482 View CSV PDB
6.5 -0.1888 8.1482 View CSV PDB
7.0 -0.0954 8.1482 View CSV PDB
7.5 0.0131 8.1482 View CSV PDB
8.0 0.1279 8.1482 View CSV PDB
8.5 0.2495 8.1482 View CSV PDB
9.0 0.3783 8.1482 View CSV PDB