Project name: 468718088117aa1 [mutate: GS35A, AS49A, AS75A, KR87A]

Status: done

Started: 2026-03-06 09:35:52
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLSCAASGRTFSSYAMGWFRQAPGKEREFVAAISRSAGTTRYADSVKGRFTISRDNAKNMLYLQMHSLKPEDTAVYYCAAATLQSTVVLSTHNYDYWGQGTQVTVSS
input PDB
Selected Chain(s) A
Distance of aggregation 5 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
Mutated residues AS75A,KR87A,GS35A,AS49A
Energy difference between WT (input) and mutated protein (by FoldX) 1.63419 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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:02:42)
[INFO]       CABS:     Running CABS flex simulation                                                (00:05:28)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:28:23)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:28:23)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:28:24)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:28:25)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:28:25)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:28:26)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:28:27)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:28:28)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:28:28)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:28:29)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:28:29)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:28:30)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:28:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:28:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:28:36)
Show buried residues
Minimal score value
-2.2286
Maximal score value
1.5767
Average score
-0.2384
Total score value
-29.7971
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 E A -1.8199
2 V A 0.0000
3 Q A -1.1983
4 L A 0.0000
5 V A 1.3684
6 E A 0.0586
7 S A -0.2685
8 G A -0.5841
9 G A -0.5562
10 G A 0.0000
11 L A 0.9196
12 V A 0.0000
13 Q A -1.2001
14 A A -0.3005
15 G A -0.5520
16 G A -0.5940
17 S A -0.2890
18 L A 0.0000
19 R A -1.8999
20 L A 0.0000
21 S A -0.0309
22 C A 0.0000
23 A A 0.0200
24 A A -0.0041
25 S A -0.1631
26 G A -0.5913
27 R A -0.6826
28 T A -0.1829
29 F A 0.0000
30 S A -0.2129
31 S A 0.0000
32 Y A 0.0000
33 A A 0.0000
34 M A 0.0000
35 S A 0.0000 mutated: GS35A
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -0.5866
40 A A 0.0000
41 P A -0.3738
42 G A -0.5743
43 K A -0.7667
44 E A -2.2232
45 R A -2.2286
46 E A 0.0000
47 F A 1.3479
48 V A 0.0000
49 S A 0.0000 mutated: AS49A
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 R A -0.5521
54 S A -0.2982
55 A A -0.0716
56 G A -0.4591
57 T A -0.1142
58 T A -0.3145
59 R A -1.2112
60 Y A 1.0284
61 A A 0.2254
62 D A -0.4493
63 S A -0.2541
64 V A -0.1505
65 K A -1.6790
66 G A -0.7775
67 R A -1.8625
68 F A 0.0000
69 T A -0.0183
70 I A 0.0000
71 S A -0.1645
72 R A -0.7657
73 D A -1.1875
74 N A -1.4846
75 S A -0.7742 mutated: AS75A
76 K A -1.7406
77 N A 0.0000
78 M A 0.6986
79 L A 0.0000
80 Y A 0.3447
81 L A 0.0000
82 Q A -0.7420
83 M A 0.0000
84 H A -0.7192
85 S A -0.3119
86 L A 0.0000
87 R A -0.4717 mutated: KR87A
88 P A -0.3039
89 E A 0.0000
90 D A -1.7935
91 T A -0.3544
92 A A 0.0000
93 V A 0.1097
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 A A 0.0000
100 T A 0.2723
101 L A 1.3761
102 Q A -0.5688
103 S A -0.2534
104 T A 0.2242
105 V A 1.5767
106 V A 0.0000
107 L A 0.9734
108 S A 0.0000
109 T A -0.2234
110 H A -0.9580
111 N A -0.6875
112 Y A 1.0460
113 D A -0.6083
114 Y A 0.0000
115 W A 1.1665
116 G A 0.0318
117 Q A -0.5128
118 G A -0.4008
119 T A 0.0000
120 Q A -1.1611
121 V A 0.0000
122 T A 0.0982
123 V A 0.0000
124 S A -0.1638
125 S A -0.2364
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, -0.2384 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_1 -0.2384 View CSV PDB
model_10 -0.2532 View CSV PDB
model_4 -0.2542 View CSV PDB
model_7 -0.2549 View CSV PDB
model_8 -0.2583 View CSV PDB
model_11 -0.2686 View CSV PDB
CABS_average -0.2694 View CSV PDB
model_6 -0.271 View CSV PDB
model_0 -0.2722 View CSV PDB
model_2 -0.2817 View CSV PDB
input -0.2864 View CSV PDB
model_5 -0.2867 View CSV PDB
model_9 -0.2917 View CSV PDB
model_3 -0.3022 View CSV PDB