Project name: 218mini

Status: done

Started: 2026-04-28 15:01:34
Chain sequence(s) A: APPPTLAQIAAAVQVHNEDPAVEADYLALVGKVALEVHSQQPTLEWTPENLQLLVQTVAETIAALPATTPEAEIVAKAAADFLEKLAAQA
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 partially or entirely disordered. Average 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                                          (00:01:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c0d73826607560b/tmp/folded.pdb                (00:01:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)
Show buried residues
Minimal score value
-2.6774
Maximal score value
0.5423
Average score
-0.7935
Total score value
-71.4125
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 -0.7573
2 P A -0.4343
3 P A -0.3137
4 P A 0.0000
5 T A 0.1873
6 L A 0.5423
7 A A 0.0655
8 Q A -0.6782
9 I A 0.0000
10 A A -0.3521
11 A A -0.5129
12 A A -1.1211
13 V A 0.0000
14 Q A -0.8361
15 V A 0.2825
16 H A -1.3236
17 N A -1.9767
18 E A -2.6774
19 D A -2.0385
20 P A -1.3846
21 A A -0.5184
22 V A -0.1687
23 E A -0.8286
24 A A -0.6744
25 D A -1.1221
26 Y A -0.5279
27 L A -0.0234
28 A A -0.3690
29 L A -0.6747
30 V A 0.0000
31 G A -0.3050
32 K A -0.9827
33 V A 0.0000
34 A A 0.0000
35 L A 0.3186
36 E A -0.8049
37 V A 0.0000
38 H A -1.0217
39 S A -0.8931
40 Q A -1.4222
41 Q A -1.6142
42 P A -1.2053
43 T A -1.0107
44 L A -1.2817
45 E A -1.9371
46 W A -1.4434
47 T A -1.4833
48 P A -1.8063
49 E A -2.3773
50 N A -1.7874
51 L A 0.0000
52 Q A -2.2295
53 L A -1.2737
54 L A 0.0000
55 V A 0.0000
56 Q A -1.3896
57 T A 0.0000
58 V A 0.0000
59 A A -0.3645
60 E A -1.0568
61 T A 0.0000
62 I A 0.2836
63 A A 0.1717
64 A A 0.1689
65 L A 0.0620
66 P A 0.0335
67 A A -0.1141
68 T A -0.3868
69 T A -0.7016
70 P A -1.4513
71 E A -2.3069
72 A A -1.6640
73 E A -1.9076
74 I A -1.0746
75 V A 0.0000
76 A A -1.4650
77 K A -1.5940
78 A A 0.0000
79 A A 0.0000
80 A A -1.5227
81 D A -2.2870
82 F A 0.0000
83 L A -1.2784
84 E A -2.3708
85 K A -1.6210
86 L A -0.9663
87 A A -0.9806
88 A A -0.9713
89 Q A -1.3809
90 A A -0.4794
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.4433 3.0429 View CSV PDB
4.5 0.3406 3.0429 View CSV PDB
5.0 0.2064 3.0429 View CSV PDB
5.5 0.064 3.0429 View CSV PDB
6.0 -0.0642 3.0429 View CSV PDB
6.5 -0.1603 3.0429 View CSV PDB
7.0 -0.2189 3.0429 View CSV PDB
7.5 -0.2502 3.0429 View CSV PDB
8.0 -0.267 3.0429 View CSV PDB
8.5 -0.2751 3.0429 View CSV PDB
9.0 -0.274 3.0429 View CSV PDB