Project name: 217

Status: done

Started: 2026-05-09 17:12:03
Chain sequence(s) A: LTEAEIREAFRMFDKDGDGTITTKELGTMMRALGEDNPTEAQLQFMINQVDADGDGTIDYPEFVTMMTTGMDDETKDKLRGIMRRKKAAA
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 globular. Max 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                                          (00:01:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d2dacb3f9636313/tmp/folded.pdb                (00:01:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:13)
Show buried residues
Minimal score value
-4.2588
Maximal score value
0.5306
Average score
-1.7205
Total score value
-154.8472
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 L A -1.1432
2 T A -1.3037
3 E A -2.4719
4 A A -1.9557
5 E A -2.1298
6 I A 0.0000
7 R A -3.3551
8 E A -3.3248
9 A A 0.0000
10 F A 0.0000
11 R A -3.5200
12 M A -1.9333
13 F A 0.0000
14 D A 0.0000
15 K A -3.5051
16 D A -3.6311
17 G A -3.1339
18 D A -3.2233
19 G A -2.1796
20 T A -1.7724
21 I A 0.0000
22 T A -1.4174
23 T A -1.4318
24 K A -2.1534
25 E A 0.0000
26 L A 0.0000
27 G A -1.9909
28 T A -1.6469
29 M A 0.0000
30 M A -1.8354
31 R A -3.1515
32 A A -1.4680
33 L A -1.3176
34 G A -2.2811
35 E A -3.1997
36 D A -3.6257
37 N A -3.1206
38 P A -2.3607
39 T A -1.5778
40 E A -2.2758
41 A A -0.8261
42 Q A -0.8258
43 L A 0.0000
44 Q A -0.8248
45 F A 0.5306
46 M A -0.2366
47 I A 0.0000
48 N A -1.8133
49 Q A -1.3580
50 V A -1.0406
51 D A -1.9952
52 A A -1.8693
53 D A -2.8591
54 G A -2.5406
55 D A -2.9690
56 G A -2.0241
57 T A -1.5121
58 I A 0.0000
59 D A -1.5882
60 Y A -0.8904
61 P A -0.4111
62 E A -0.7784
63 F A 0.0000
64 V A -0.5012
65 T A -0.2136
66 M A 0.0000
67 M A 0.0000
68 T A -0.7359
69 T A -0.5742
70 G A -0.9116
71 M A -1.8828
72 D A -3.5167
73 D A -4.1819
74 E A -4.2588
75 T A -3.1674
76 K A 0.0000
77 D A -3.8994
78 K A -3.2456
79 L A 0.0000
80 R A -2.6550
81 G A -2.5904
82 I A -2.2933
83 M A 0.0000
84 R A -3.9463
85 R A -4.0094
86 K A -3.8856
87 K A -3.6447
88 A A -2.3667
89 A A -1.7489
90 A A -1.3485
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.1619 3.4227 View CSV PDB
4.5 -1.3121 3.372 View CSV PDB
5.0 -1.4893 3.3055 View CSV PDB
5.5 -1.6701 3.2339 View CSV PDB
6.0 -1.8312 3.1673 View CSV PDB
6.5 -1.9537 3.1161 View CSV PDB
7.0 -2.0341 3.085 View CSV PDB
7.5 -2.0851 3.0686 View CSV PDB
8.0 -2.1169 3.0593 View CSV PDB
8.5 -2.1286 3.0533 View CSV PDB
9.0 -2.1129 3.0495 View CSV PDB