Project name: 328

Status: done

Started: 2026-05-09 18:02:21
Chain sequence(s) A: AVADLVAEANDLKNQALDLKNQAEDLEKQGKKEEAAVLYQKASNLFSQAADKFTEAIELTTDPEEKQNLINLRDECADLGEACYMKYRELSGQVITTLVD
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                                          (00:02:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4e5130e78fc14c/tmp/folded.pdb                 (00:02:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:34)
Show buried residues
Minimal score value
-4.133
Maximal score value
2.4844
Average score
-1.6203
Total score value
-162.0306
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 A A -0.2848
2 V A -0.4532
3 A A -0.6570
4 D A -1.8990
5 L A -1.6616
6 V A -1.0846
7 A A -1.6641
8 E A -2.7068
9 A A 0.0000
10 N A -2.3552
11 D A -3.0157
12 L A -2.3684
13 K A -2.3175
14 N A -2.9476
15 Q A -2.7430
16 A A 0.0000
17 L A -1.8760
18 D A -2.9858
19 L A -2.1707
20 K A -2.4908
21 N A -3.1646
22 Q A -3.1199
23 A A 0.0000
24 E A -3.8201
25 D A -4.0532
26 L A -3.7836
27 E A -4.1330
28 K A -3.8893
29 Q A -3.3747
30 G A -3.2977
31 K A -3.7930
32 K A -3.7255
33 E A -2.9773
34 E A -2.4403
35 A A 0.0000
36 A A 0.0000
37 V A 0.4067
38 L A -0.9375
39 Y A 0.0000
40 Q A -0.7600
41 K A -1.2914
42 A A 0.0000
43 S A -1.5776
44 N A -1.9326
45 L A -1.6414
46 F A 0.0000
47 S A -1.9226
48 Q A -1.8609
49 A A 0.0000
50 A A -2.4758
51 D A -2.7860
52 K A -2.5682
53 F A 0.0000
54 T A -2.1332
55 E A -2.5788
56 A A 0.0000
57 I A -1.8456
58 E A -1.8009
59 L A -0.2121
60 T A 0.0000
61 T A -1.4679
62 D A -2.8173
63 P A -2.9571
64 E A -3.8828
65 E A -3.9434
66 K A -3.2591
67 Q A -3.3132
68 N A -3.3011
69 L A 0.0000
70 I A -1.8980
71 N A -2.7904
72 L A -2.1031
73 R A -2.8518
74 D A -3.1753
75 E A -3.1041
76 C A 0.0000
77 A A -2.8123
78 D A -3.1529
79 L A -1.6249
80 G A -2.0951
81 E A -2.3147
82 A A -0.9978
83 C A 0.0000
84 Y A -1.0078
85 M A -0.1057
86 K A -1.3058
87 Y A -1.2223
88 R A -1.0415
89 E A -1.8303
90 L A 0.0000
91 S A -1.5663
92 G A -1.1852
93 Q A -0.4048
94 V A 1.6314
95 I A 2.4844
96 T A 1.7863
97 T A 1.5441
98 L A 2.1482
99 V A 1.6299
100 D A -0.5510
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 -0.6251 3.5566 View CSV PDB
4.5 -0.833 3.5182 View CSV PDB
5.0 -1.0955 3.4666 View CSV PDB
5.5 -1.3761 3.4104 View CSV PDB
6.0 -1.6369 3.3582 View CSV PDB
6.5 -1.8449 3.3189 View CSV PDB
7.0 -1.9876 3.2967 View CSV PDB
7.5 -2.0797 3.2873 View CSV PDB
8.0 -2.1416 3.284 View CSV PDB
8.5 -2.1792 3.2829 View CSV PDB
9.0 -2.1855 3.2825 View CSV PDB