Project name: 338

Status: done

Started: 2026-05-09 18:13:10
Chain sequence(s) A: SSADISAIIDEILDAANKVYPLTAEQKENIKNIALNILEKLEEQGEVLDTDTIVKAVLAARAYYLHKVEKMPFPEIAEIMQTSVGTVKGYVSWAEEILSS
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             (00:00:01)
[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                                          (00:01:17)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2105cbde38fb22d/tmp/folded.pdb                (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:48)
Show buried residues
Minimal score value
-4.3391
Maximal score value
0.68
Average score
-1.1956
Total score value
-119.5553
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 S A -0.8827
2 S A -0.8835
3 A A -0.8129
4 D A -1.7403
5 I A -0.9311
6 S A -1.0087
7 A A -1.1148
8 I A -0.7447
9 I A 0.0000
10 D A -2.7906
11 E A -2.6356
12 I A -1.3937
13 L A 0.0000
14 D A -2.7407
15 A A -1.5418
16 A A -0.8548
17 N A -1.4012
18 K A -1.3175
19 V A 0.6800
20 Y A 0.1721
21 P A -0.4247
22 L A 0.0000
23 T A -1.1987
24 A A -1.7295
25 E A -2.9166
26 Q A -2.2935
27 K A -2.9759
28 E A -3.6966
29 N A -2.7471
30 I A 0.0000
31 K A -2.3626
32 N A -2.2936
33 I A -1.3110
34 A A 0.0000
35 L A -1.1855
36 N A -1.9663
37 I A 0.0000
38 L A 0.0000
39 E A -3.6550
40 K A -3.2315
41 L A 0.0000
42 E A -4.1987
43 E A -4.3391
44 Q A -3.5281
45 G A -2.6332
46 E A -2.6007
47 V A -0.1050
48 L A -0.8039
49 D A -1.3785
50 T A -1.1241
51 D A -1.9669
52 T A -1.1555
53 I A 0.0000
54 V A -0.1373
55 K A -0.7182
56 A A 0.0000
57 V A 0.0000
58 L A 0.4541
59 A A 0.0000
60 A A 0.0000
61 R A 0.0000
62 A A 0.0000
63 Y A -0.7140
64 Y A 0.0000
65 L A 0.0000
66 H A -1.7842
67 K A -1.9750
68 V A -0.5590
69 E A -1.4845
70 K A -2.2295
71 M A -1.5142
72 P A -1.2118
73 F A -1.0808
74 P A -1.4308
75 E A -2.4125
76 I A 0.0000
77 A A 0.0000
78 E A -2.6356
79 I A -1.0022
80 M A -0.6833
81 Q A -1.5746
82 T A -1.0304
83 S A -0.8294
84 V A -0.7288
85 G A -0.7408
86 T A -0.5516
87 V A 0.0000
88 K A -1.4188
89 G A -1.0238
90 Y A -0.7194
91 V A 0.0000
92 S A -1.3420
93 W A -1.1604
94 A A 0.0000
95 E A -2.1819
96 E A -2.3681
97 I A 0.0000
98 L A -0.9293
99 S A -1.0679
100 S A -1.0050
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 -0.5638 1.7116 View CSV PDB
4.5 -0.7015 1.5469 View CSV PDB
5.0 -0.8906 1.3868 View CSV PDB
5.5 -1.1037 1.3591 View CSV PDB
6.0 -1.3049 1.3531 View CSV PDB
6.5 -1.4611 1.383 View CSV PDB
7.0 -1.5541 1.4474 View CSV PDB
7.5 -1.5905 1.532 View CSV PDB
8.0 -1.5908 1.6262 View CSV PDB
8.5 -1.5689 1.7274 View CSV PDB
9.0 -1.5283 1.8377 View CSV PDB