Project name: 38i

Status: done

Started: 2026-05-10 14:15:08
Chain sequence(s) A: ATAAQTALVATLTTLGAALQAQYQVDMTPTATETALVGKLSDADATAYTAAINAKLAAGDLVGAFGEKMNALNAALDALA
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                                          (00:00:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6f1bf8ba9b16ff3/tmp/folded.pdb                (00:00:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:55)
Show buried residues
Minimal score value
-1.8602
Maximal score value
1.5999
Average score
-0.3658
Total score value
-29.2636
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 -0.2615
2 T A -0.3201
3 A A -0.1514
4 A A -0.4922
5 Q A 0.0000
6 T A -0.0851
7 A A 0.1458
8 L A 0.0000
9 V A 0.2594
10 A A 0.1580
11 T A 0.0000
12 L A 0.0000
13 T A 0.0679
14 T A -0.1839
15 L A 0.0000
16 G A 0.0000
17 A A -0.7612
18 A A -0.7063
19 L A 0.0000
20 Q A -1.8602
21 A A -1.2361
22 Q A -1.2176
23 Y A -0.5111
24 Q A -1.4697
25 V A -0.7313
26 D A -1.7221
27 M A -0.6156
28 T A -0.5258
29 P A -0.2934
30 T A -0.0979
31 A A -0.0839
32 T A -0.1807
33 E A -0.1649
34 T A -0.2121
35 A A -0.0789
36 L A -0.0695
37 V A 0.0000
38 G A -0.6311
39 K A -0.9027
40 L A 0.0000
41 S A -1.3184
42 D A -1.7757
43 A A -0.9830
44 D A -1.2181
45 A A 0.0000
46 T A -0.5701
47 A A -0.4096
48 Y A -0.3594
49 T A -0.2204
50 A A -0.3428
51 A A -0.3449
52 I A 0.0000
53 N A -1.0743
54 A A -0.6783
55 K A -0.7189
56 L A -0.3199
57 A A -0.4429
58 A A -0.5420
59 G A -0.5676
60 D A -0.3299
61 L A 0.5608
62 V A 1.5999
63 G A 0.5042
64 A A 0.0000
65 F A 0.7656
66 G A 0.0115
67 E A -0.6367
68 K A 0.0000
69 M A -0.6359
70 N A -1.4910
71 A A 0.0000
72 L A 0.0000
73 N A -1.5541
74 A A -1.1939
75 A A 0.0000
76 L A -0.0111
77 D A -1.1926
78 A A -0.2024
79 L A 0.9910
80 A A 0.3725
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 0.4559 2.3605 View CSV PDB
4.5 0.3918 2.2525 View CSV PDB
5.0 0.3217 2.1294 View CSV PDB
5.5 0.2511 2.0089 View CSV PDB
6.0 0.185 1.9054 View CSV PDB
6.5 0.1261 1.8244 View CSV PDB
7.0 0.0742 1.7594 View CSV PDB
7.5 0.0286 1.7031 View CSV PDB
8.0 -0.0091 1.654 View CSV PDB
8.5 -0.0341 1.6185 View CSV PDB
9.0 -0.0425 1.6102 View CSV PDB