Project name: 13e

Status: done

Started: 2026-05-10 10:51:18
Chain sequence(s) A: GMLSIPLQSVLDVRGEAALPALEKLEEYGIITLEDGQVKMERKVFDFLKDRVPIYNTDLPEAESAELALTLKTICDLLAA
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 globular. Max 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                                          (00:01:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c9766460c01d511/tmp/folded.pdb                (00:01:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:12)
Show buried residues
Minimal score value
-3.2466
Maximal score value
1.9429
Average score
-0.9885
Total score value
-79.0764
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 G A -1.2996
2 M A -0.8298
3 L A -0.6865
4 S A -0.5041
5 I A -0.2169
6 P A -1.0933
7 L A -1.2935
8 Q A -1.7011
9 S A -0.7549
10 V A 0.0000
11 L A -1.0594
12 D A -1.5444
13 V A 0.3911
14 R A -0.4808
15 G A -1.2302
16 E A -1.9616
17 A A -0.9020
18 A A 0.0000
19 L A -0.6985
20 P A -1.2797
21 A A 0.0000
22 L A 0.0000
23 E A -2.7308
24 K A -2.1857
25 L A 0.0000
26 E A -2.4623
27 E A -2.5244
28 Y A -0.4518
29 G A -0.8528
30 I A -0.2935
31 I A 0.0000
32 T A -1.4403
33 L A -1.7827
34 E A -2.8856
35 D A -2.9485
36 G A -2.2533
37 Q A -1.9851
38 V A 0.0000
39 K A -1.1756
40 M A 0.0000
41 E A -2.6179
42 R A -3.2466
43 K A -2.8829
44 V A -1.4372
45 F A 0.0000
46 D A -2.6800
47 F A -0.3406
48 L A -1.0739
49 K A -2.2811
50 D A -3.0100
51 R A -2.1539
52 V A -0.4984
53 P A 0.3301
54 I A 1.9429
55 Y A 1.0142
56 N A -1.0790
57 T A -1.2232
58 D A -2.1013
59 L A -1.3685
60 P A -1.7961
61 E A -2.4512
62 A A -1.4484
63 E A -1.7252
64 S A 0.0000
65 A A -0.4090
66 E A -0.6762
67 L A -0.2027
68 A A 0.0000
69 L A 0.4544
70 T A 0.0000
71 L A 0.0000
72 K A -0.9085
73 T A -0.1711
74 I A 0.0000
75 C A 0.0000
76 D A -1.3334
77 L A 0.0821
78 L A -0.2511
79 A A -0.4003
80 A A -0.0148
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0323 3.0547 View CSV PDB
4.5 -0.1756 3.0552 View CSV PDB
5.0 -0.3651 3.0566 View CSV PDB
5.5 -0.5714 3.0606 View CSV PDB
6.0 -0.7647 3.0694 View CSV PDB
6.5 -0.9218 3.0836 View CSV PDB
7.0 -1.0326 3.1016 View CSV PDB
7.5 -1.105 3.1211 View CSV PDB
8.0 -1.1537 3.1412 View CSV PDB
8.5 -1.1865 3.1614 View CSV PDB
9.0 -1.2006 3.1811 View CSV PDB