Project name: ID3 [mutate: SE5A]

Status: done

Started: 2026-01-30 07:12:15
Chain sequence(s) A: MKALSPVRGCYEAVCCLSERSLAIARGRGKGPAAEEPLSLLDDMNHCYSRLRELVPGVPRGTQLSQVEILQRVIDYILDLQVVLAEPAPGPPDGPHLPIQTAELTPELVISNDKRSFCH
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
Mutated residues SE5A
Energy difference between WT (input) and mutated protein (by FoldX) 0.7898 kcal/mol
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:00:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:57)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/eaa6edb11964887/tmp/folded.pdb                (00:00:57)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:07)
Show buried residues
Minimal score value
-3.6947
Maximal score value
2.6893
Average score
-0.4356
Total score value
-51.8332
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 0.4394
2 K A -0.9346
3 A A -0.1586
4 L A 0.4689
5 E A -0.7521 mutated: SE5A
6 P A 0.0780
7 V A 0.9392
8 R A -0.6253
9 G A -0.2475
10 C A 0.9452
11 Y A 1.0643
12 E A -0.3371
13 A A 0.9180
14 V A 2.0183
15 C A 0.7804
16 C A 0.4571
17 L A 0.9689
18 S A -0.0392
19 E A -1.3720
20 R A -1.4392
21 S A -0.4893
22 L A -0.3221
23 A A -0.6874
24 I A 0.2999
25 A A -0.8155
26 R A -2.2913
27 G A -1.7924
28 R A -2.8142
29 G A -2.8826
30 K A -2.8633
31 G A -1.7349
32 P A -1.1046
33 A A -1.1675
34 A A -1.5201
35 E A -2.2857
36 E A -1.8728
37 P A -0.3711
38 L A 0.8480
39 S A 0.0631
40 L A 0.9394
41 L A 0.6314
42 D A -1.1004
43 D A -1.2602
44 M A -0.7344
45 N A -2.1009
46 H A -1.9240
47 C A -1.1199
48 Y A -1.4498
49 S A -1.8253
50 R A -2.5241
51 L A -1.0544
52 R A -1.8990
53 E A -2.1797
54 L A 0.1285
55 V A 0.0000
56 P A -0.4639
57 G A -0.9487
58 V A -1.2387
59 P A -1.7978
60 R A -2.7371
61 G A -1.6867
62 T A -1.3741
63 Q A -1.7627
64 L A -0.7812
65 S A -0.6247
66 Q A -0.7611
67 V A 0.6873
68 E A -0.5631
69 I A 0.0000
70 L A 0.3233
71 Q A -0.7146
72 R A -0.4899
73 V A 0.8280
74 I A 1.2096
75 D A -0.6726
76 Y A 0.4199
77 I A 1.9604
78 L A 1.8733
79 D A 0.4394
80 L A 1.7235
81 Q A 0.9944
82 V A 2.2885
83 V A 2.5400
84 L A 2.0068
85 A A 0.7560
86 E A -0.6729
87 P A -0.7046
88 A A -0.3759
89 P A -0.8963
90 G A -1.1350
91 P A -1.2218
92 P A -1.5264
93 D A -2.4445
94 G A -1.6360
95 P A -0.9980
96 H A -0.4789
97 L A 1.1792
98 P A 0.7760
99 I A 1.5896
100 Q A -0.3242
101 T A -0.3743
102 A A -0.4898
103 E A -1.2918
104 L A 0.2608
105 T A -0.3291
106 P A -0.1947
107 E A -0.1514
108 L A 2.0711
109 V A 2.6893
110 I A 2.3819
111 S A 0.1527
112 N A -2.1052
113 D A -3.5368
114 K A -3.6947
115 R A -2.8173
116 S A -0.8304
117 F A 1.2406
118 C A 0.9085
119 H A -0.1819
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.5132 4.3527 View CSV PDB
4.5 0.3881 4.1426 View CSV PDB
5.0 0.2271 3.8583 View CSV PDB
5.5 0.0583 3.6289 View CSV PDB
6.0 -0.0906 3.6551 View CSV PDB
6.5 -0.2015 3.6895 View CSV PDB
7.0 -0.2749 3.718 View CSV PDB
7.5 -0.3258 3.7334 View CSV PDB
8.0 -0.366 3.7396 View CSV PDB
8.5 -0.398 3.7418 View CSV PDB
9.0 -0.4193 3.7425 View CSV PDB