Project name: 5515ba7a4710df

Status: done

Started: 2025-12-26 11:51:09
Chain sequence(s) A: HMTRTEMLMQDIRRRIISGALPAGERLPSVRRYAAQMQVSPSTVMEAYERLAATGIIVPRRGAGFFVTGS
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5515ba7a4710df/tmp/folded.pdb                 (00:02:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)
Show buried residues
Minimal score value
-3.156
Maximal score value
0.6207
Average score
-1.0663
Total score value
-74.6445
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 H A -0.7682
2 M A -0.2378
3 T A -1.0152
4 R A -2.1884
5 T A 0.0000
6 E A -1.6517
7 M A -0.9437
8 L A 0.0000
9 M A -1.7484
10 Q A -2.0363
11 D A 0.0000
12 I A 0.0000
13 R A -1.8814
14 R A -2.3331
15 R A -1.7026
16 I A -0.5974
17 I A 0.6207
18 S A -0.3772
19 G A -0.4683
20 A A -0.6475
21 L A -1.0054
22 P A -0.8214
23 A A -0.9628
24 G A -1.2974
25 E A -2.1101
26 R A -2.4891
27 L A 0.0000
28 P A -1.5710
29 S A -1.6033
30 V A -1.5191
31 R A -2.8299
32 R A -3.1560
33 Y A 0.0000
34 A A 0.0000
35 A A -1.9510
36 Q A -2.1256
37 M A -1.5116
38 Q A -1.7461
39 V A -1.1484
40 S A -0.7382
41 P A -1.0795
42 S A -0.5006
43 T A 0.0000
44 V A 0.0000
45 M A -0.9361
46 E A -1.9198
47 A A 0.0000
48 Y A 0.0000
49 E A -2.5590
50 R A -2.5027
51 L A 0.0000
52 A A -0.9539
53 A A -0.8979
54 T A -0.6280
55 G A -0.5665
56 I A -0.0701
57 I A 0.0000
58 V A -0.2069
59 P A -1.4463
60 R A -2.4484
61 R A -2.7156
62 G A -1.7711
63 A A -1.6439
64 G A -1.4259
65 F A -1.2827
66 F A -1.0396
67 V A 0.0000
68 T A -0.4760
69 G A -0.7770
70 S A -0.2341
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 likely a peptide. Results may be inaccurate. The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.374 1.5258 View CSV PDB
4.5 -1.4058 1.4691 View CSV PDB
5.0 -1.4511 1.3924 View CSV PDB
5.5 -1.5019 1.3086 View CSV PDB
6.0 -1.5487 1.2305 View CSV PDB
6.5 -1.584 1.1713 View CSV PDB
7.0 -1.6048 1.1378 View CSV PDB
7.5 -1.6142 1.1235 View CSV PDB
8.0 -1.6178 1.1184 View CSV PDB
8.5 -1.619 1.1168 View CSV PDB
9.0 -1.6194 1.1162 View CSV PDB