Project name: 185

Status: done

Started: 2026-02-09 19:03:12
Chain sequence(s) A: GCCSGGSCTSCSGACTGCGSCTGCTTCTGSTDCANATTCTGSTACTAATTCTGSTSCSSANTCTGSSGCNGASACTTNTGCPGD
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6362ba04b6d9114/tmp/folded.pdb                (00:00:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:13)
Show buried residues
Minimal score value
-2.3154
Maximal score value
0.1332
Average score
-0.5775
Total score value
-48.5102
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 -0.3125
2 C A 0.1332
3 C A -0.3037
4 S A -0.7101
5 G A -0.9203
6 G A -0.9360
7 S A -0.7793
8 C A 0.0000
9 T A -0.4239
10 S A -0.2893
11 C A -0.1760
12 S A -0.3369
13 G A -0.2956
14 A A -0.1618
15 C A 0.0000
16 T A -0.6122
17 G A -0.9246
18 C A 0.0000
19 G A -0.8943
20 S A -0.7480
21 C A 0.0000
22 T A -0.8887
23 G A -0.8320
24 C A 0.0000
25 T A -0.5189
26 T A -0.4099
27 C A 0.0000
28 T A -0.6375
29 G A -0.9019
30 S A 0.0000
31 T A -0.7706
32 D A -1.1989
33 C A 0.0000
34 A A -0.9468
35 N A -1.4804
36 A A 0.0000
37 T A -0.4184
38 T A -0.2607
39 C A 0.0000
40 T A -0.5888
41 G A -0.9451
42 S A 0.0000
43 T A -0.5643
44 A A -0.5711
45 C A 0.0000
46 T A -0.5856
47 A A -0.5033
48 A A 0.0000
49 T A -0.5727
50 T A -0.4540
51 C A 0.0000
52 T A -0.5706
53 G A -0.9151
54 S A 0.0000
55 T A -0.4905
56 S A -0.5408
57 C A 0.0000
58 S A -1.1922
59 S A -1.0726
60 A A 0.0000
61 N A -1.6627
62 T A -0.7417
63 C A 0.0000
64 T A -0.4064
65 G A -0.7636
66 S A 0.0000
67 S A -0.7251
68 G A -0.9621
69 C A 0.0000
70 N A -2.3086
71 G A -1.6643
72 A A 0.0000
73 S A -0.8395
74 A A -0.3590
75 C A -0.2996
76 T A -0.1285
77 T A -0.3480
78 N A -0.5087
79 T A -0.8582
80 G A -1.3971
81 C A -1.4424
82 P A -1.5593
83 G A -1.6973
84 D A -2.3154
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 -0.0964 1.6978 View CSV PDB
4.5 -0.1083 1.6443 View CSV PDB
5.0 -0.1235 1.5534 View CSV PDB
5.5 -0.1409 1.4356 View CSV PDB
6.0 -0.1593 1.3052 View CSV PDB
6.5 -0.178 1.1703 View CSV PDB
7.0 -0.1968 1.0615 View CSV PDB
7.5 -0.2153 1.0615 View CSV PDB
8.0 -0.2331 1.0615 View CSV PDB
8.5 -0.2491 1.0615 View CSV PDB
9.0 -0.2621 1.0615 View CSV PDB