Project name: 4ee

Status: done

Started: 2026-05-10 15:09:33
Chain sequence(s) A: GANLADRVAVFTLTANTLGKVNLDKQAQINAELATALADLKANNIAGALASLDVVEALVKQESNAVKQDYALFLVGLLKKIASNSLPAPSQETKDKVAAL
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 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                                          (00:01:25)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ee754eb2c630774/tmp/folded.pdb                (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:58)
Show buried residues
Minimal score value
-3.709
Maximal score value
1.6851
Average score
-0.8526
Total score value
-85.2564
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 -1.1135
2 A A -1.1447
3 N A -2.0018
4 L A -1.7883
5 A A -1.5043
6 D A -2.0160
7 R A -1.5231
8 V A -0.6429
9 A A -0.1230
10 V A 0.5374
11 F A 0.0000
12 T A 0.4779
13 L A 1.3260
14 T A 0.0000
15 A A -0.3546
16 N A -1.2037
17 T A -0.8263
18 L A 0.0000
19 G A -1.8332
20 K A -2.4585
21 V A -1.7216
22 N A -2.3793
23 L A 0.0000
24 D A -2.9583
25 K A -2.5188
26 Q A -2.0694
27 A A -1.3988
28 Q A -1.5416
29 I A 0.0000
30 N A -1.6398
31 A A -0.8633
32 E A -0.9373
33 L A 0.0000
34 A A -0.4668
35 T A -0.4391
36 A A 0.0000
37 L A -0.4309
38 A A -0.8520
39 D A -1.1067
40 L A 0.0000
41 K A -2.0607
42 A A -1.5458
43 N A -1.9862
44 N A -1.4129
45 I A -0.6034
46 A A -0.0237
47 G A -0.3801
48 A A 0.0000
49 L A -0.2576
50 A A -0.3655
51 S A 0.0000
52 L A 0.0000
53 D A -1.6653
54 V A -0.2949
55 V A 0.0000
56 E A -1.5388
57 A A -1.1616
58 L A -1.6401
59 V A 0.0000
60 K A -2.8010
61 Q A -2.6220
62 E A 0.0000
63 S A -1.5065
64 N A -1.4569
65 A A -0.5167
66 V A 0.7838
67 K A -0.5024
68 Q A -1.2908
69 D A -0.8387
70 Y A 0.8566
71 A A 0.0000
72 L A 0.3776
73 F A 1.6851
74 L A 0.0000
75 V A 0.0000
76 G A -0.1245
77 L A 0.4343
78 L A 0.0000
79 K A -1.4185
80 K A -1.2298
81 I A 0.0000
82 A A 0.0000
83 S A -0.8176
84 N A -1.5202
85 S A -0.5894
86 L A 0.3621
87 P A -0.0017
88 A A -0.0758
89 P A -1.0147
90 S A -1.9995
91 Q A -3.2018
92 E A -3.7090
93 T A -2.7383
94 K A -3.1554
95 D A -3.3587
96 K A -2.3393
97 V A 0.1011
98 A A -0.2761
99 A A 0.1746
100 L A 1.5266
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 -0.2505 4.5823 View CSV PDB
4.5 -0.329 4.4815 View CSV PDB
5.0 -0.4221 4.3601 View CSV PDB
5.5 -0.5129 4.2311 View CSV PDB
6.0 -0.5821 4.1032 View CSV PDB
6.5 -0.6151 3.9827 View CSV PDB
7.0 -0.6135 3.8724 View CSV PDB
7.5 -0.5901 3.7707 View CSV PDB
8.0 -0.5549 3.6767 View CSV PDB
8.5 -0.5088 3.5946 View CSV PDB
9.0 -0.4467 3.5354 View CSV PDB