Project name: 638

Status: done

Started: 2026-05-10 08:33:01
Chain sequence(s) A: AVGQAVADAVDTFFRLPAAARAAILAQLPAVTSLDALIALIAEAAAGCALLPVADVGTITAARFAEFQVLAAKINELLAA
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)
[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                                          (00:00:26)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cc024276a4069b2/tmp/folded.pdb                (00:00:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-2.0754
Maximal score value
2.3644
Average score
-0.0173
Total score value
-1.3871
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 A A 0.3895
2 V A 0.8810
3 G A -0.1182
4 Q A -1.1240
5 A A -0.7569
6 V A -0.4511
7 A A -1.1886
8 D A -2.0754
9 A A 0.0000
10 V A -0.9826
11 D A -1.9809
12 T A -0.9723
13 F A 0.0000
14 F A 0.0945
15 R A 0.0355
16 L A 0.0000
17 P A 0.2453
18 A A -0.0057
19 A A 0.1245
20 A A -0.1313
21 R A 0.0000
22 A A 0.0748
23 A A 0.0232
24 I A 0.0000
25 L A 0.2970
26 A A -0.2252
27 Q A -0.7256
28 L A 0.0000
29 P A -0.3147
30 A A -0.2947
31 V A 0.0000
32 T A -0.5722
33 S A -0.4871
34 L A -0.3571
35 D A -1.2415
36 A A -0.5910
37 L A 0.0000
38 I A -0.3832
39 A A -0.5815
40 L A -0.5939
41 I A 0.0000
42 A A -0.8197
43 E A -1.6924
44 A A -0.8680
45 A A -0.4843
46 A A -0.5860
47 G A -0.5837
48 C A 0.1379
49 A A 0.5445
50 L A 1.1953
51 L A 1.4075
52 P A 1.1314
53 V A 1.4647
54 A A 0.5339
55 D A -0.6322
56 V A 0.9564
57 G A 0.6561
58 T A 1.1097
59 I A 2.0982
60 T A 1.1505
61 A A 1.0818
62 A A 0.8773
63 R A 1.2769
64 F A 2.3644
65 A A 1.1898
66 E A 0.9001
67 F A 1.5138
68 Q A 0.3780
69 V A 1.1966
70 L A 0.0000
71 A A -0.3388
72 A A -0.5247
73 K A -0.7713
74 I A 0.0000
75 N A -1.6037
76 E A -1.9640
77 L A 0.0000
78 L A 0.5358
79 A A -0.1420
80 A A -0.0875
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 1.2928 5.7217 View CSV PDB
4.5 1.2159 5.7089 View CSV PDB
5.0 1.1187 5.6929 View CSV PDB
5.5 1.011 5.6763 View CSV PDB
6.0 0.9021 5.6616 View CSV PDB
6.5 0.7996 5.6514 View CSV PDB
7.0 0.7096 5.6462 View CSV PDB
7.5 0.6333 5.6441 View CSV PDB
8.0 0.5679 5.6434 View CSV PDB
8.5 0.5141 5.6432 View CSV PDB
9.0 0.4762 5.6431 View CSV PDB