Project name: 617

Status: done

Started: 2026-05-09 19:28:43
Chain sequence(s) A: MTAAEIAALAEQYAAQGMDFDDALDAFCKIMGYPIQVGDDPGVVLESRLEDVETFALAYAKAAGDQDLIARTEDFIAARK
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bc9a55ffa5e88fd/tmp/folded.pdb                (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:19)
Show buried residues
Minimal score value
-3.5012
Maximal score value
2.5129
Average score
-1.0427
Total score value
-83.4197
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 0.3380
2 T A -0.2155
3 A A -0.4907
4 A A -0.5367
5 E A -1.4576
6 I A 0.0000
7 A A -1.0612
8 A A -1.2222
9 L A -1.0027
10 A A 0.0000
11 E A -2.7280
12 Q A -1.9327
13 Y A -1.6456
14 A A -1.8098
15 A A -1.3632
16 Q A -1.9927
17 G A -1.5982
18 M A -1.9073
19 D A -2.8729
20 F A -2.0928
21 D A -3.3050
22 D A -3.5012
23 A A 0.0000
24 L A -1.6683
25 D A -2.2561
26 A A -1.3480
27 F A 0.0000
28 C A -0.4617
29 K A -0.7728
30 I A 1.0289
31 M A 0.3945
32 G A 0.0261
33 Y A 0.5257
34 P A 1.0485
35 I A 1.2722
36 Q A -0.1584
37 V A 0.3504
38 G A -1.1495
39 D A -2.7293
40 D A -2.3254
41 P A -0.8761
42 G A 0.7607
43 V A 2.5129
44 V A 2.4452
45 L A 0.7025
46 E A -1.6164
47 S A -1.3647
48 R A -0.7210
49 L A -0.7185
50 E A -2.0843
51 D A -1.0481
52 V A -0.3457
53 E A 0.0000
54 T A -0.3091
55 F A 0.0000
56 A A -0.4233
57 L A -0.5311
58 A A -0.7743
59 Y A 0.0000
60 A A 0.0000
61 K A -2.3928
62 A A -1.7164
63 A A -1.8334
64 G A -1.9836
65 D A -2.5477
66 Q A -3.0504
67 D A -3.1643
68 L A -2.5202
69 I A -2.3936
70 A A -2.6160
71 R A -2.8984
72 T A 0.0000
73 E A -2.4154
74 D A -2.2828
75 F A -0.2713
76 I A -0.9813
77 A A -1.2892
78 A A -0.8908
79 R A -1.3585
80 K A -1.8011
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 0.149 3.3563 View CSV PDB
4.5 -0.0217 3.3037 View CSV PDB
5.0 -0.2394 3.2646 View CSV PDB
5.5 -0.4764 3.2216 View CSV PDB
6.0 -0.703 3.1772 View CSV PDB
6.5 -0.8968 3.1324 View CSV PDB
7.0 -1.0491 3.0875 View CSV PDB
7.5 -1.1661 3.0888 View CSV PDB
8.0 -1.2579 3.1664 View CSV PDB
8.5 -1.3262 3.2445 View CSV PDB
9.0 -1.3635 3.3221 View CSV PDB