Project name: KEG_1

Status: done

Started: 2026-05-27 06:16:47
Chain sequence(s) A: MIQQESRLKVADNSGARELLVIKVLGGSRVKFGYIGDIIVATVKQATPGGVVKKGDVVKAVVVRTKQGAHRADGSYIKFDENAAVLIKDDKSPQGTRIFGPVARELRDKDYMKIVSLAPEVL
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                                          (00:03:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/58baf9c0daca3dd/tmp/folded.pdb                (00:03:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:14)
Show buried residues
Minimal score value
-3.7211
Maximal score value
0.9583
Average score
-1.042
Total score value
-127.1245
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 M A 0.0979
2 I A 0.0000
3 Q A -1.7478
4 Q A -2.6799
5 E A -2.8515
6 S A -2.2254
7 R A -3.1968
8 L A 0.0000
9 K A -2.9269
10 V A -1.6722
11 A A 0.0000
12 D A 0.0000
13 N A -1.2282
14 S A 0.0000
15 G A -1.1814
16 A A 0.0000
17 R A -3.5571
18 E A -3.4473
19 L A 0.0000
20 L A -1.8390
21 V A 0.0000
22 I A -0.1530
23 K A -1.5721
24 V A 0.0000
25 L A -0.3484
26 G A -0.8525
27 G A -1.2186
28 S A -1.3831
29 R A -2.1130
30 V A -1.2523
31 K A -2.0065
32 F A -0.1857
33 G A 0.0000
34 Y A 0.9483
35 I A 0.0000
36 G A 0.0000
37 D A 0.0916
38 I A -0.0958
39 I A 0.0000
40 V A 0.2248
41 A A 0.0000
42 T A -0.9349
43 V A 0.0000
44 K A -3.1100
45 Q A -3.1618
46 A A -2.5084
47 T A -1.3512
48 P A -0.8787
49 G A -0.5551
50 G A -0.3780
51 V A 0.9583
52 V A 0.0000
53 K A -2.9054
54 K A -3.7211
55 G A -2.0893
56 D A -1.3902
57 V A 0.8195
58 V A 0.2093
59 K A -1.0453
60 A A 0.0000
61 V A 0.0000
62 V A 0.0000
63 V A 0.0000
64 R A 0.0000
65 T A 0.0000
66 K A -3.2731
67 Q A -2.4900
68 G A 0.0000
69 A A -0.8776
70 H A -1.4157
71 R A -1.1907
72 A A -1.1912
73 D A -2.1143
74 G A -1.4410
75 S A -0.7054
76 Y A -0.1643
77 I A -0.7133
78 K A -2.6860
79 F A 0.0000
80 D A -2.9952
81 E A -2.6652
82 N A -2.0733
83 A A 0.0000
84 A A 0.0000
85 V A 0.0000
86 L A 0.0000
87 I A 0.0000
88 K A -3.1292
89 D A -3.6369
90 D A -3.4182
91 K A -3.1315
92 S A -2.0610
93 P A 0.0000
94 Q A -1.3013
95 G A 0.0000
96 T A -1.3550
97 R A -1.7335
98 I A 0.0000
99 F A 0.8353
100 G A 0.2328
101 P A -0.1951
102 V A 0.0000
103 A A 0.0000
104 R A -1.2579
105 E A -1.6725
106 L A 0.0000
107 R A -2.8418
108 D A -3.2693
109 K A -2.8526
110 D A -3.0776
111 Y A 0.0000
112 M A -1.0154
113 K A -1.5605
114 I A 0.0000
115 V A -0.7412
116 S A -0.6917
117 L A -0.4185
118 A A -0.5815
119 P A -0.7719
120 E A -1.1365
121 V A -0.2541
122 L A 0.3226
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 -1.326 3.0519 View CSV PDB
4.5 -1.4009 3.0199 View CSV PDB
5.0 -1.485 2.9771 View CSV PDB
5.5 -1.563 2.9306 View CSV PDB
6.0 -1.6144 2.8875 View CSV PDB
6.5 -1.62 2.8553 View CSV PDB
7.0 -1.5789 2.8372 View CSV PDB
7.5 -1.5084 2.8296 View CSV PDB
8.0 -1.4216 2.8269 View CSV PDB
8.5 -1.3221 2.826 View CSV PDB
9.0 -1.2098 2.8257 View CSV PDB