Project name: 31e04a8204db2f3 [mutate: VT12A, AS63A]

Status: done

Started: 2026-08-21 07:46:11
Chain sequence(s) A: QVQLQESGGGLVQAGGSLRLSCAASGRTHGMYAMGWFRQAPGKEREFVAVQDLTASNTHYSSAVKGRFTISRDNAKNTAYLQMNNLKPEDTAVYYCAAGPTIMSGSYNSARDYDYWGQGTQVTVSSACPGCAC
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Mutated residues AS63A,VT12A
Energy difference between WT (input) and mutated protein (by FoldX) 1.40119 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]                                                (00:00:00)
[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             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:28)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:33)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:14:26)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:14:26)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:14:27)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:14:27)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:14:27)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:14:28)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:14:28)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:14:29)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:14:29)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:14:29)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:14:30)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:14:30)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:14:30)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:14:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:33)
Show buried residues
Minimal score value
-2.7435
Maximal score value
1.6002
Average score
-0.526
Total score value
-69.9608
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 Q A -0.9436
2 V A 0.2430
3 Q A -1.0879
4 L A 0.0000
5 Q A -1.4505
6 E A 0.0000
7 S A -0.9834
8 G A -1.1468
9 G A -0.6216
10 G A 0.0000
11 L A 1.6002
12 T A 0.0000 mutated: VT12A
13 Q A -0.1468
14 A A -0.7426
15 G A -1.2355
16 G A -1.1489
17 S A -1.1520
18 L A 0.0000
19 R A -2.0754
20 L A 0.0000
21 S A -0.6716
22 C A 0.0000
23 A A -0.8396
24 A A -1.4449
25 S A 0.0000
26 G A -1.9664
27 R A -1.7978
28 T A -0.8852
29 H A -0.6392
30 G A -0.2355
31 M A 0.7110
32 Y A 0.5382
33 A A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -1.3014
40 A A 0.0000
41 P A -1.5940
42 G A -1.8597
43 K A -2.5975
44 E A -2.7343
45 R A -1.8817
46 E A 0.0000
47 F A 0.0000
48 V A 0.0000
49 A A 0.0000
50 V A 0.0000
51 Q A 0.0000
52 D A 0.0000
53 L A 0.8328
54 T A 0.4681
55 A A 0.3395
56 S A -0.0904
57 N A -0.6542
58 T A -0.2283
59 H A -0.2342
60 Y A -0.1359
61 S A -0.0930
62 S A -0.5093
63 S A -0.5343 mutated: AS63A
64 V A 0.0000
65 K A 0.0000
66 G A -1.7627
67 R A -2.5760
68 F A 0.0000
69 T A -0.9440
70 I A 0.0000
71 S A -0.1178
72 R A 0.0000
73 D A -1.7091
74 N A -2.5151
75 A A -1.8790
76 K A -2.7435
77 N A 0.0000
78 T A -1.1789
79 A A 0.0000
80 Y A -0.0853
81 L A 0.0000
82 Q A -1.8947
83 M A 0.0000
84 N A -2.5392
85 N A -2.4819
86 L A 0.0000
87 K A -1.6536
88 P A -1.0450
89 E A 0.0000
90 D A -2.1501
91 T A -1.2421
92 A A 0.0000
93 V A -0.3134
94 Y A 0.0000
95 Y A -0.1833
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 P A 0.0000
101 T A 0.2824
102 I A 0.5785
103 M A 0.3180
104 S A -0.2489
105 G A -0.1957
106 S A 0.0284
107 Y A -0.0654
108 N A -1.0654
109 S A -0.6386
110 A A -0.8311
111 R A -1.3562
112 D A -1.1646
113 Y A -0.9397
114 D A -1.4906
115 Y A -0.7920
116 W A -0.6251
117 G A -0.6703
118 Q A -0.9201
119 G A -1.0202
120 T A 0.0000
121 Q A -1.0232
122 V A 0.0000
123 T A 0.0378
124 V A -0.0752
125 S A 0.2063
126 S A -0.3093
127 A A -0.1431
128 C A 0.2217
129 P A -0.3260
130 G A -0.2061
131 C A 0.7196
132 A A 0.8067
133 C A 0.8919
Download PDB file
View in 3Dmol

CABS-flex predictions of flexibility of input structure

In dynamic mode, A4D analysis is performed on the set of models reflecting fluctuations of the input structure (predicted by CABS-flex method, models are numbered from 0 to 11) and the input model. Their A4D scores are provided below in the table.
The right panel presents comparison of the most aggregation prone model (with the highest A4D score, -0.526 in this case) with the input model (the most aggregation prone model in blue, input in red) and RMSF plot which shows the extent of residue fluctuations in Angstroms (predicted by CABS-flex).

Model
Average A4D Score
model_2 -0.526 View CSV PDB
model_0 -0.5818 View CSV PDB
model_10 -0.6223 View CSV PDB
model_11 -0.6316 View CSV PDB
model_7 -0.6403 View CSV PDB
CABS_average -0.6457 View CSV PDB
model_1 -0.6476 View CSV PDB
model_5 -0.6514 View CSV PDB
model_6 -0.652 View CSV PDB
model_4 -0.6532 View CSV PDB
input -0.6626 View CSV PDB
model_9 -0.7114 View CSV PDB
model_3 -0.7147 View CSV PDB
model_8 -0.716 View CSV PDB