Project name: abc45d1142075f3

Status: done

Started: 2025-12-26 11:51:48
Chain sequence(s) A: HMYHPDETVWEKIMAPLSVAKANRPKTLSSLKNTIRSSTKSDAQQTEKLLQHLQDTKFLRLDGTKVVYLN
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)                                                   (00:00:03)
[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)
[WARNING]    PDB-Info: The input structure is likely a peptide. Results may be inaccurate.         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/abc45d1142075f3/tmp/folded.pdb                (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:51)
Show buried residues
Minimal score value
-3.3097
Maximal score value
0.1909
Average score
-1.4536
Total score value
-101.7526
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 -0.5004
2 M A 0.1909
3 Y A -0.5200
4 H A -1.4779
5 P A 0.0000
6 D A -2.9648
7 E A -3.3097
8 T A -2.1626
9 V A -1.9667
10 W A -2.0808
11 E A -2.8394
12 K A -2.2398
13 I A 0.0000
14 M A -0.6820
15 A A -0.6518
16 P A -0.5540
17 L A 0.0000
18 S A -0.4718
19 V A -0.2081
20 A A -0.9354
21 K A -2.3185
22 A A -1.5814
23 N A -2.0461
24 R A -1.7802
25 P A -1.7830
26 K A -2.4653
27 T A -1.7632
28 L A -1.0545
29 S A -0.9359
30 S A -1.2618
31 L A 0.0000
32 K A -1.3262
33 N A -1.7505
34 T A -1.3596
35 I A 0.0000
36 R A -2.7825
37 S A -1.8903
38 S A -1.5704
39 T A -1.9564
40 K A -2.8106
41 S A -2.8445
42 D A -3.1570
43 A A -2.4861
44 Q A -2.6227
45 Q A -2.9633
46 T A 0.0000
47 E A -2.6719
48 K A -2.1133
49 L A 0.0000
50 L A 0.0000
51 Q A -2.1795
52 H A 0.0000
53 L A 0.0000
54 Q A -1.9454
55 D A -1.6330
56 T A -1.4320
57 K A -2.3726
58 F A -1.1023
59 L A 0.0000
60 R A -2.5486
61 L A -1.9312
62 D A -2.6501
63 G A -1.8597
64 T A -1.5503
65 K A -2.7577
66 V A 0.0000
67 V A -0.9995
68 Y A -0.8004
69 L A -0.2140
70 N A -1.1068
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 -1.8659 0.0 View CSV PDB
4.5 -1.9502 0.0 View CSV PDB
5.0 -2.0472 0.0 View CSV PDB
5.5 -2.1342 0.0 View CSV PDB
6.0 -2.1811 0.0 View CSV PDB
6.5 -2.1676 0.0 View CSV PDB
7.0 -2.1018 0.0 View CSV PDB
7.5 -2.0063 0.0 View CSV PDB
8.0 -1.8957 0.0683 View CSV PDB
8.5 -1.7717 0.1948 View CSV PDB
9.0 -1.6334 0.3453 View CSV PDB