Project name: 332

Status: done

Started: 2026-05-09 18:04:40
Chain sequence(s) A: AAPQPVSAAGMAIVKQLLAEKSTLQAIVAKAFPQLSAAKQSELTGILGGAVAQTTPLSKAAFQAQLASLELSAAEKDQAYALYSQIRATLLEGKSLATLL
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                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/376ba806241c36e/tmp/folded.pdb                (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:28)
Show buried residues
Minimal score value
-2.0522
Maximal score value
1.4511
Average score
-0.5717
Total score value
-57.1654
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 -0.1352
2 A A -0.3647
3 P A -0.6588
4 Q A -1.0159
5 P A -0.0501
6 V A 1.2672
7 S A 0.6222
8 A A 0.6282
9 A A 0.6513
10 G A 0.0000
11 M A 0.3971
12 A A 0.0198
13 I A 0.0000
14 V A -0.2056
15 K A -1.2666
16 Q A -1.0145
17 L A 0.0000
18 L A -0.0254
19 A A -0.5181
20 E A -1.1619
21 K A -1.9490
22 S A -1.1525
23 T A -0.6378
24 L A 0.0000
25 Q A -1.5509
26 A A -0.6930
27 I A 0.0000
28 V A 0.0000
29 A A -1.2995
30 K A -1.7330
31 A A -1.0086
32 F A 0.0000
33 P A -1.3199
34 Q A -1.5889
35 L A -0.8375
36 S A -0.7876
37 A A -0.6036
38 A A -0.6790
39 K A -1.5879
40 Q A -1.3580
41 S A -1.1638
42 E A -1.6570
43 L A 0.0000
44 T A -1.1397
45 G A -1.1728
46 I A -0.5460
47 L A 0.0000
48 G A -0.5607
49 G A -0.4859
50 A A 0.0000
51 V A 0.0000
52 A A -0.6462
53 Q A -0.7302
54 T A -0.1773
55 T A -0.4658
56 P A -0.5536
57 L A -0.2903
58 S A -0.5693
59 K A -1.2834
60 A A -0.7708
61 A A -0.5397
62 F A 0.0000
63 Q A -0.9855
64 A A -0.7136
65 Q A -1.0097
66 L A 0.0000
67 A A -1.0022
68 S A -1.1658
69 L A 0.0000
70 E A -2.0522
71 L A 0.0000
72 S A -1.0003
73 A A -0.9104
74 A A -0.8548
75 E A -1.4430
76 K A -1.7535
77 D A -2.0290
78 Q A -1.3708
79 A A 0.0000
80 Y A -0.7610
81 A A -0.7425
82 L A -0.3698
83 Y A 0.0000
84 S A -0.5099
85 Q A -0.7061
86 I A 0.0000
87 R A 0.0000
88 A A -0.4367
89 T A 0.0000
90 L A 0.0000
91 L A 0.2920
92 E A -1.7098
93 G A -1.5298
94 K A -1.8609
95 S A -1.1041
96 L A 0.0000
97 A A 0.3303
98 T A 0.3255
99 L A 0.8273
100 L A 1.4511
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 -0.2192 2.5634 View CSV PDB
4.5 -0.2521 2.5634 View CSV PDB
5.0 -0.292 2.5634 View CSV PDB
5.5 -0.3279 2.5634 View CSV PDB
6.0 -0.3446 2.5634 View CSV PDB
6.5 -0.3312 2.5634 View CSV PDB
7.0 -0.2892 2.5634 View CSV PDB
7.5 -0.2287 2.5634 View CSV PDB
8.0 -0.1589 2.5634 View CSV PDB
8.5 -0.0839 2.5634 View CSV PDB
9.0 -0.0049 2.5634 View CSV PDB