Project name: 267

Status: done

Started: 2026-05-09 17:30:46
Chain sequence(s) A: GVEGMGSYRWMQIQDFELTDTILDLKKQIFDLQGIPPDQQRISLQYVDDDGDTMGIIGLQDDETLLEIAEKENIADPSLLKVFVGWMEAP
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                                          (00:01:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1f96e5b337559f/tmp/folded.pdb                (00:01:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)
Show buried residues
Minimal score value
-4.0089
Maximal score value
1.3716
Average score
-1.0843
Total score value
-97.5912
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 G A -0.4640
2 V A -0.0873
3 E A -1.2826
4 G A -0.5016
5 M A 0.3927
6 G A -0.0533
7 S A -0.1169
8 Y A 0.1564
9 R A -0.3183
10 W A -0.2780
11 M A 0.0000
12 Q A -1.1078
13 I A 0.0000
14 Q A -2.2133
15 D A -2.7025
16 F A -1.9286
17 E A -1.9310
18 L A -0.7206
19 T A -0.8957
20 D A -1.4131
21 T A -1.8881
22 I A 0.0000
23 L A -2.0560
24 D A -2.1260
25 L A 0.0000
26 K A -1.9610
27 K A -2.1411
28 Q A -1.5999
29 I A 0.0000
30 F A -0.8849
31 D A -1.3663
32 L A 0.2937
33 Q A -0.2278
34 G A -0.5566
35 I A -0.7108
36 P A -1.2974
37 P A -2.2203
38 D A -2.6697
39 Q A -2.2297
40 Q A 0.0000
41 R A -1.9705
42 I A 0.0000
43 S A -0.0183
44 L A 0.0000
45 Q A -0.3235
46 Y A 0.0000
47 V A -0.7340
48 D A -2.7233
49 D A -3.3036
50 D A -3.5123
51 G A -2.6568
52 D A -2.7655
53 T A -1.1999
54 M A -0.3895
55 G A -0.0604
56 I A 0.6773
57 I A 1.3716
58 G A -0.0280
59 L A -0.8150
60 Q A -2.2008
61 D A -3.0066
62 D A -3.0447
63 E A -2.2632
64 T A -1.6061
65 L A 0.0000
66 L A -1.2257
67 E A -2.5529
68 I A 0.0000
69 A A 0.0000
70 E A -4.0089
71 K A -3.9115
72 E A -3.4762
73 N A -3.5534
74 I A 0.0000
75 A A -1.7672
76 D A -1.8263
77 P A -1.2183
78 S A -0.6629
79 L A 0.0751
80 L A 0.0000
81 K A -1.2182
82 V A 0.0000
83 F A -0.6124
84 V A 0.0000
85 G A 0.0000
86 W A 0.0000
87 M A -0.1422
88 E A -0.8385
89 A A -0.4974
90 P A -0.4738
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 -0.0642 2.3126 View CSV PDB
4.5 -0.2381 2.3126 View CSV PDB
5.0 -0.45 2.3126 View CSV PDB
5.5 -0.6752 2.3126 View CSV PDB
6.0 -0.8912 2.3126 View CSV PDB
6.5 -1.0802 2.3126 View CSV PDB
7.0 -1.2352 2.3126 View CSV PDB
7.5 -1.3619 2.3126 View CSV PDB
8.0 -1.4677 2.3126 View CSV PDB
8.5 -1.55 2.3126 View CSV PDB
9.0 -1.5974 2.3126 View CSV PDB