Project name: 36y

Status: done

Started: 2026-05-10 14:33:27
Chain sequence(s) A: SKKDELLAEAEATIAEAEALIAELKAQGELDKAAILEIEVAHVKKVMAAVKAQGNPGPGILDELEFSVNHLKKMMAKAKA
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7a5bc5286bde451/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:58)
Show buried residues
Minimal score value
-4.1204
Maximal score value
1.0032
Average score
-1.4054
Total score value
-112.4293
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 S A -2.2179
2 K A -3.2194
3 K A -3.3989
4 D A -3.8297
5 E A -4.1204
6 L A 0.0000
7 L A -2.9224
8 A A -2.7022
9 E A -3.2106
10 A A 0.0000
11 E A -2.9312
12 A A -1.8560
13 T A -2.1508
14 I A 0.0000
15 A A -1.8303
16 E A -2.6685
17 A A 0.0000
18 E A -2.7282
19 A A -1.7879
20 L A 0.0000
21 I A 0.0000
22 A A -1.8493
23 E A -2.9415
24 L A 0.0000
25 K A -2.5828
26 A A -1.9301
27 Q A -2.3908
28 G A -2.0795
29 E A -2.1699
30 L A -0.6429
31 D A -1.8039
32 K A -1.7732
33 A A 0.0000
34 A A -0.4636
35 I A 0.3882
36 L A 0.0000
37 E A -1.2667
38 I A 1.0032
39 E A -0.4855
40 V A 0.0000
41 A A -0.8550
42 H A -1.2011
43 V A 0.0000
44 K A -2.3774
45 K A -2.6609
46 V A 0.0000
47 M A 0.0000
48 A A -1.5821
49 A A -1.1787
50 V A 0.0000
51 K A -2.5156
52 A A -1.3513
53 Q A -1.7966
54 G A -1.7773
55 N A -2.0514
56 P A -1.4371
57 G A -1.0550
58 P A -1.2491
59 G A -1.0940
60 I A -0.5775
61 L A 0.0000
62 D A -1.2856
63 E A -0.8618
64 L A 0.0000
65 E A -1.2239
66 F A 0.4961
67 S A 0.0000
68 V A 0.0000
69 N A -1.4688
70 H A -1.7491
71 L A 0.0000
72 K A -2.7121
73 K A -3.2329
74 M A -2.1551
75 M A -2.2135
76 A A -2.2689
77 K A -2.7681
78 A A 0.0000
79 K A -2.3589
80 A A -1.3039
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 -1.045 2.6705 View CSV PDB
4.5 -1.1619 2.5421 View CSV PDB
5.0 -1.312 2.3911 View CSV PDB
5.5 -1.4618 2.2468 View CSV PDB
6.0 -1.5736 2.1141 View CSV PDB
6.5 -1.6175 1.995 View CSV PDB
7.0 -1.5843 1.9049 View CSV PDB
7.5 -1.4921 1.8472 View CSV PDB
8.0 -1.3669 1.811 View CSV PDB
8.5 -1.2224 1.7908 View CSV PDB
9.0 -1.0644 1.7895 View CSV PDB