Project name: 15r

Status: done

Started: 2026-05-10 14:37:49
Chain sequence(s) A: SLTANLKNFQAIENDRHAKLLTFFENNPNATFALNEEIKVTQQHIENLQKLKEENPEESELLDQMIAEEKAFLEKLKEFQ
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                                          (00:02:54)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f146555c005b329/tmp/folded.pdb                (00:02:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:36)
Show buried residues
Minimal score value
-4.117
Maximal score value
1.0314
Average score
-1.6549
Total score value
-132.3907
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 -0.1947
2 L A -0.2770
3 T A -0.6923
4 A A -0.9168
5 N A -1.2893
6 L A 0.0000
7 K A -1.3404
8 N A -1.0452
9 F A 0.7350
10 Q A 0.0000
11 A A -0.3586
12 I A 0.8373
13 E A -0.7654
14 N A -1.7482
15 D A -2.4121
16 R A -1.9694
17 H A -1.5476
18 A A -1.6475
19 K A -2.2994
20 L A -1.0810
21 L A -0.8816
22 T A -1.1010
23 F A -0.5171
24 F A 0.0000
25 E A -2.5649
26 N A -2.3095
27 N A -1.9843
28 P A -2.1404
29 N A -1.8092
30 A A -0.5975
31 T A -0.2800
32 F A 1.0314
33 A A -0.2308
34 L A 0.0000
35 N A -1.5155
36 E A -2.0784
37 E A 0.0000
38 I A -1.8529
39 K A -2.6049
40 V A -1.4915
41 T A 0.0000
42 Q A -2.5342
43 Q A -2.7218
44 H A -2.3291
45 I A 0.0000
46 E A -3.4834
47 N A -3.0412
48 L A -2.7767
49 Q A -3.8010
50 K A -3.9584
51 L A -2.7471
52 K A -3.9876
53 E A -4.1170
54 E A -3.7426
55 N A -2.8407
56 P A -2.7105
57 E A -2.9691
58 E A -2.4815
59 S A -3.0449
60 E A -3.0740
61 L A -2.1963
62 L A 0.0000
63 D A -3.1392
64 Q A -2.4814
65 M A 0.0000
66 I A 0.0000
67 A A -1.4440
68 E A -1.7573
69 E A 0.0000
70 K A -2.2190
71 A A -1.5944
72 F A 0.0000
73 L A -2.2967
74 E A -3.3653
75 K A -3.0041
76 L A 0.0000
77 K A -3.2539
78 E A -3.3727
79 F A -2.5648
80 Q A -2.4001
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 -0.9122 3.8868 View CSV PDB
4.5 -1.0438 3.8102 View CSV PDB
5.0 -1.2223 3.7042 View CSV PDB
5.5 -1.4146 3.5868 View CSV PDB
6.0 -1.5757 3.4761 View CSV PDB
6.5 -1.6701 3.3904 View CSV PDB
7.0 -1.6875 3.3406 View CSV PDB
7.5 -1.6422 3.319 View CSV PDB
8.0 -1.5593 3.3304 View CSV PDB
8.5 -1.457 3.4515 View CSV PDB
9.0 -1.342 3.5729 View CSV PDB