Project name: affd6c8d7c8b221

Status: done

Started: 2025-12-26 14:03:15
Chain sequence(s) A: HMANIVFKLSDKDITTLMSRISFDTENLPQGMKARAKYQNTTVNIYQSGKVMFQGNHAEAVSEELLPQHS
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.         (00:00:03)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/affd6c8d7c8b221/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:03)
Show buried residues
Minimal score value
-3.1177
Maximal score value
0.7661
Average score
-1.295
Total score value
-90.6492
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 -1.0319
2 M A -0.4460
3 A A -1.3700
4 N A -1.3723
5 I A -0.0866
6 V A 0.7661
7 F A -0.0083
8 K A -1.8141
9 L A 0.0000
10 S A -2.1277
11 D A -3.1177
12 K A -2.7444
13 D A -2.1041
14 I A 0.0000
15 T A -1.4076
16 T A -1.1610
17 L A 0.0000
18 M A -0.6758
19 S A -0.6820
20 R A -1.2411
21 I A -0.5472
22 S A -0.8587
23 F A -1.4984
24 D A -2.6192
25 T A -2.1702
26 E A -3.0019
27 N A -2.5304
28 L A -1.9403
29 P A -1.4032
30 Q A -1.6874
31 G A -1.2726
32 M A -1.6641
33 K A -2.0584
34 A A 0.0000
35 R A -2.3063
36 A A 0.0000
37 K A -2.5277
38 Y A -1.6272
39 Q A -2.3042
40 N A -2.6728
41 T A 0.0000
42 T A -1.8432
43 V A 0.0000
44 N A -0.9068
45 I A 0.0000
46 Y A -1.4216
47 Q A -1.9570
48 S A -1.5492
49 G A -1.8155
50 K A -1.3347
51 V A 0.0000
52 M A -0.0164
53 F A 0.0000
54 Q A -1.4709
55 G A 0.0000
56 N A -2.5388
57 H A -2.7399
58 A A 0.0000
59 E A -2.9347
60 A A -2.2507
61 V A 0.0000
62 S A 0.0000
63 E A -3.0323
64 E A -2.2071
65 L A 0.0000
66 L A 0.0000
67 P A -1.8490
68 Q A -1.9679
69 H A -1.7402
70 S A -1.7586
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.4068 0.5829 View CSV PDB
4.5 -1.4757 0.545 View CSV PDB
5.0 -1.5586 0.4962 View CSV PDB
5.5 -1.6342 0.4477 View CSV PDB
6.0 -1.681 0.4115 View CSV PDB
6.5 -1.6879 0.3981 View CSV PDB
7.0 -1.6606 0.4812 View CSV PDB
7.5 -1.6141 0.6194 View CSV PDB
8.0 -1.5585 0.7721 View CSV PDB
8.5 -1.4962 0.9297 View CSV PDB
9.0 -1.427 1.088 View CSV PDB