Project name: 4413

Status: done

Started: 2026-02-08 16:40:33
Chain sequence(s) A: SAEKIKQMLEEAIKEVEEMLKKMIEEIGCMLKEGKSSEEILEKARKMAEEILRMVEELAEKILCEAKDPEIKEMLEQAIEEVRKMLEEMIKEIGCMLKEGKSSEEILKKAEEMAKKILEMVRSLAQQILCKLGAGK
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5d926a7b47e4f14/tmp/folded.pdb                (00:07:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:23)
Show buried residues
Minimal score value
-4.5931
Maximal score value
0.0
Average score
-2.161
Total score value
-293.891
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 -1.5387
2 A A -2.0606
3 E A -3.3220
4 K A -3.5023
5 I A 0.0000
6 K A -3.5683
7 Q A -3.6976
8 M A -2.9550
9 L A 0.0000
10 E A -4.2493
11 E A -3.9810
12 A A -3.2242
13 I A 0.0000
14 K A -4.1914
15 E A -3.6694
16 V A 0.0000
17 E A -3.6614
18 E A -3.8123
19 M A -2.9811
20 L A 0.0000
21 K A -3.9682
22 K A -3.5149
23 M A 0.0000
24 I A -2.5469
25 E A -2.9881
26 E A -2.3170
27 I A 0.0000
28 G A 0.0000
29 C A -1.4288
30 M A -1.8831
31 L A -2.0511
32 K A -2.7212
33 E A -2.9249
34 G A -2.2043
35 K A -2.3608
36 S A -1.9017
37 S A -2.0732
38 E A -2.9776
39 E A -3.0035
40 I A 0.0000
41 L A -2.7459
42 E A -3.7339
43 K A -3.2687
44 A A 0.0000
45 R A -4.5659
46 K A -4.0223
47 M A 0.0000
48 A A 0.0000
49 E A -4.5931
50 E A -3.9137
51 I A 0.0000
52 L A -2.9273
53 R A -3.3956
54 M A -2.4912
55 V A -2.1423
56 E A -3.0532
57 E A -3.2809
58 L A -2.2093
59 A A 0.0000
60 E A -3.1935
61 K A -2.3438
62 I A 0.0000
63 L A -2.0268
64 C A -0.9513
65 E A -1.4742
66 A A -1.9007
67 K A -2.3620
68 D A -2.7899
69 P A -2.6638
70 E A -3.5495
71 I A 0.0000
72 K A -3.6596
73 E A -3.8031
74 M A -2.5609
75 L A 0.0000
76 E A -3.8976
77 Q A -3.0623
78 A A -2.2051
79 I A -2.5243
80 E A -3.2555
81 E A -2.8974
82 V A 0.0000
83 R A -3.8881
84 K A -3.5822
85 M A -2.8043
86 L A 0.0000
87 E A -4.3475
88 E A -3.6680
89 M A 0.0000
90 I A 0.0000
91 K A -3.0112
92 E A -2.1572
93 I A 0.0000
94 G A 0.0000
95 C A -1.3936
96 M A -1.8077
97 L A -1.9866
98 K A -2.7022
99 E A -2.9270
100 G A -2.1953
101 K A -2.2841
102 S A -1.8126
103 S A -1.9983
104 E A -2.8613
105 E A -2.7396
106 I A 0.0000
107 L A -2.5602
108 K A -3.6328
109 K A -3.1358
110 A A 0.0000
111 E A -4.1499
112 E A -3.8205
113 M A -2.9838
114 A A 0.0000
115 K A -3.8849
116 K A -3.2298
117 I A 0.0000
118 L A -2.5804
119 E A -3.1788
120 M A -1.9866
121 V A -1.8285
122 R A -3.2687
123 S A -1.9725
124 L A -1.2918
125 A A 0.0000
126 Q A -2.2139
127 Q A -1.5652
128 I A 0.0000
129 L A -0.9766
130 C A -0.4533
131 K A -1.5367
132 L A -1.2421
133 G A -1.1120
134 A A -0.8965
135 G A -1.4268
136 K A -2.0516
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 -2.3092 0.3505 View CSV PDB
4.5 -2.482 0.353 View CSV PDB
5.0 -2.7269 0.3605 View CSV PDB
5.5 -2.9923 0.3816 View CSV PDB
6.0 -3.2103 0.4314 View CSV PDB
6.5 -3.3203 0.5197 View CSV PDB
7.0 -3.3005 0.6378 View CSV PDB
7.5 -3.1803 0.7705 View CSV PDB
8.0 -3.0074 0.9085 View CSV PDB
8.5 -2.8135 1.048 View CSV PDB
9.0 -2.6127 1.1868 View CSV PDB