Project name: 306637c6145c7fd [mutate: AE134A]

Status: done

Started: 2026-05-11 02:59:48
Chain sequence(s) A: GQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPG
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 AE134A
Energy difference between WT (input) and mutated protein (by FoldX) 2.66737 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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]       FoldX:    Building mutant model                                                       (00:00:55)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7830c518b4e3bb/tmp/folded.pdb                 (00:01:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)
Show buried residues
Minimal score value
-3.9765
Maximal score value
1.2599
Average score
-1.18
Total score value
-151.0452
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
14 G A -1.2039
15 Q A -1.3363
16 V A -0.9769
17 R A -2.5737
18 Q A -2.0361
19 R A -1.5022
20 Y A -0.5183
21 L A 0.0000
22 Y A -0.7908
23 T A 0.0000
24 D A -2.3252
25 D A -3.1896
26 A A -2.9015
27 Q A -3.1486
28 Q A -2.7749
29 T A -2.3552
30 E A -3.3394
31 A A -2.4226
32 H A -1.5031
33 L A 0.0000
34 E A -1.5320
35 I A 0.0000
36 R A -3.7265
37 E A -3.9765
38 D A -3.3430
39 G A 0.0000
40 T A -1.6740
41 V A 0.0000
42 G A -0.8812
43 G A -1.4437
44 A A -1.3991
45 A A -1.5276
46 D A -2.6316
47 Q A -1.9605
48 S A -1.3258
49 P A -0.9339
50 E A -1.5248
51 S A 0.0000
52 L A -0.6507
53 L A 0.0000
54 Q A -0.8860
55 L A -1.0626
56 K A -1.0178
57 A A -0.8506
58 L A -0.5531
59 K A -1.8342
60 P A -1.3474
61 G A -1.5055
62 V A -1.6567
63 I A -0.7539
64 Q A 0.0000
65 I A 0.0000
66 L A 0.3121
67 G A 0.0000
68 V A -0.1371
69 K A -1.6564
70 T A -1.6309
71 S A -0.4674
72 R A -0.4192
73 F A 0.7009
74 L A 0.0000
75 C A 0.0000
76 Q A 0.0000
77 R A -2.4528
78 P A -2.2634
79 D A -2.4371
80 G A -1.6412
81 A A -1.1887
82 L A 0.0000
83 Y A -0.5996
84 G A 0.0000
85 S A 0.2490
86 L A 1.2429
87 H A 0.2701
88 F A 0.7278
89 D A -0.9082
90 P A -1.2533
91 E A -2.6919
92 A A -1.8632
93 C A 0.0000
94 S A 0.0000
95 F A 0.0000
96 R A -2.6606
97 E A -0.9436
98 L A 0.7958
99 L A 1.2599
100 L A -0.1632
101 E A -2.0558
102 D A -2.3987
103 G A -1.2981
104 Y A -0.3148
105 N A 0.0000
106 V A 0.0000
107 Y A 0.0000
108 Q A -1.7414
109 S A 0.0000
110 E A -3.2459
111 A A -2.2951
112 H A -1.9804
113 G A -1.7260
114 L A -1.4589
115 P A -1.1850
116 L A 0.0000
117 H A -0.6885
118 L A -0.5431
119 P A -0.9181
120 G A -1.5366
121 N A -1.8569
122 K A -3.2396
123 S A -2.2474
124 P A -2.5309
125 H A -2.8147
126 R A -3.6343
127 D A -3.6585
128 P A -2.2348
129 A A -1.1687
130 P A -1.3225
131 R A -1.9973
132 G A -1.4291
133 P A -1.0722
134 E A 0.0000 mutated: AE134A
135 R A -1.2959
136 F A 0.0000
137 L A 0.0775
138 P A -0.0643
139 L A -0.0259
140 P A -0.9858
141 G A -1.4412
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 -0.6954 2.6482 View CSV PDB
4.5 -0.7904 2.5276 View CSV PDB
5.0 -0.9064 2.3881 View CSV PDB
5.5 -1.0256 2.2607 View CSV PDB
6.0 -1.1299 2.1775 View CSV PDB
6.5 -1.2066 2.14 View CSV PDB
7.0 -1.2555 2.1068 View CSV PDB
7.5 -1.2868 2.0437 View CSV PDB
8.0 -1.3082 1.956 View CSV PDB
8.5 -1.319 1.867 View CSV PDB
9.0 -1.3145 1.799 View CSV PDB