Project name: 28i

Status: done

Started: 2026-05-10 14:29:25
Chain sequence(s) A: AAANLTLSRQLGAVSLLLMQNDQFALALRTTKLSLQVLQTPEIADPAALEALIAQLTAAAQAQQWDEVSALLDQIEAALA
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                                          (00:00:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c0bb7f098ea42fc/tmp/folded.pdb                (00:00:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:21)
Show buried residues
Minimal score value
-2.9734
Maximal score value
1.8331
Average score
-0.6803
Total score value
-54.4254
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 -0.1078
2 A A 0.4551
3 A A -0.4445
4 N A 0.0000
5 L A 0.4273
6 T A -0.6001
7 L A 0.0000
8 S A 0.0000
9 R A -1.7925
10 Q A -1.8822
11 L A 0.0000
12 G A -0.7820
13 A A -0.2204
14 V A 0.0000
15 S A 0.0000
16 L A 1.3631
17 L A 0.1295
18 L A 0.0000
19 M A 0.7574
20 Q A -0.9313
21 N A -1.4254
22 D A -1.3876
23 Q A 0.0779
24 F A 1.8331
25 A A 1.3107
26 L A 0.8839
27 A A 0.0000
28 L A 1.7525
29 R A -0.1777
30 T A 0.0000
31 T A -0.2091
32 K A -1.4252
33 L A 0.0000
34 S A 0.0000
35 L A -0.0106
36 Q A -0.9722
37 V A 0.0000
38 L A 0.2534
39 Q A -0.9142
40 T A -0.9039
41 P A -1.3684
42 E A -2.1795
43 I A 0.0000
44 A A -1.2878
45 D A -2.2203
46 P A -1.6026
47 A A -1.1161
48 A A -1.0022
49 L A 0.0000
50 E A -2.1554
51 A A -0.8737
52 L A -0.6501
53 I A 0.0000
54 A A -0.8293
55 Q A -1.2063
56 L A 0.0000
57 T A -0.6895
58 A A -1.0561
59 A A 0.0000
60 A A 0.0000
61 Q A -1.7655
62 A A -1.5320
63 Q A -2.4820
64 Q A -2.6374
65 W A -2.0947
66 D A -2.8237
67 E A -2.9734
68 V A 0.0000
69 S A -1.7316
70 A A -1.8079
71 L A -1.6262
72 L A 0.0000
73 D A -2.7151
74 Q A -1.8893
75 I A 0.0000
76 E A -2.2156
77 A A -1.1454
78 A A -0.8406
79 L A -0.7019
80 A A -0.2630
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 0.3598 5.2829 View CSV PDB
4.5 0.2613 5.1926 View CSV PDB
5.0 0.1377 5.0729 View CSV PDB
5.5 0.0041 4.939 View CSV PDB
6.0 -0.125 4.7999 View CSV PDB
6.5 -0.2371 4.659 View CSV PDB
7.0 -0.3256 4.5179 View CSV PDB
7.5 -0.3936 4.3773 View CSV PDB
8.0 -0.4472 4.2391 View CSV PDB
8.5 -0.4871 4.108 View CSV PDB
9.0 -0.5097 3.9949 View CSV PDB