Project name: 468718088117aa1 [mutate: GS35A, AS49A, AS75A, KR87A] [mutate: AP14A, RY59A, HN84A] [mutate: YR59A] [mutate: MT78A, PA88A, QL120A]

Status: done

Started: 2026-03-06 11:39:49
Chain sequence(s) A: EVQLVESGGGLVQPGGSLRLSCAASGRTFSSYAMSWFRQAPGKEREFVSAISRSAGTTRYADSVKGRFTISRDNSKNMLYLQMNSLRPEDTAVYYCAAATLQSTVVLSTHNYDYWGQGTQVTVSS
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 QL120A,PA88A,MT78A
Energy difference between WT (input) and mutated protein (by FoldX) 3.146 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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       FoldX:    Building mutant model                                                       (00:04:05)
[INFO]       CABS:     Running CABS flex simulation                                                (00:04:39)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:31:31)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:31:32)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:31:32)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:31:33)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:31:34)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:31:34)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:31:35)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:31:36)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:31:36)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:31:37)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:31:38)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:31:38)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:31:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:31:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:31:45)
Show buried residues
Minimal score value
-2.2898
Maximal score value
1.9715
Average score
-0.1392
Total score value
-17.4031
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 1.5655
6 E A 0.0832
7 S A -0.1923
8 G A -0.1937
9 G A -0.5697
10 G A -0.5260
11 L A 0.3720
12 V A 1.6710
13 Q A 0.0000
14 P A -0.1232
15 G A -0.4619
16 G A -0.5755
17 S A -0.3374
18 L A -0.1148
19 R A -1.2135
20 L A 0.0000
21 S A 0.0264
22 C A 0.0000
23 A A 0.0276
24 A A 0.0000
25 S A -0.2153
26 G A -0.7059
27 R A -1.9067
28 T A -0.4008
29 F A 0.0000
30 S A -0.2173
31 S A -0.0634
32 Y A 0.0000
33 A A 0.0000
34 M A 0.0000
35 S A 0.0000
36 W A 0.0000
37 F A 0.4959
38 R A 0.0000
39 Q A -0.5930
40 A A 0.0000
41 P A -0.4279
42 G A -0.6710
43 K A -1.2728
44 E A -2.2898
45 R A -2.0290
46 E A 0.0000
47 F A 1.9715
48 V A 0.0000
49 S A 0.0000
50 A A 0.0155
51 I A 0.0000
52 S A -0.0747
53 R A -0.3001
54 S A -0.1637
55 A A -0.0648
56 G A -0.4645
57 T A -0.1303
58 T A -0.3686
59 R A -1.6011
60 Y A 0.9649
61 A A 0.1554
62 D A -0.7941
63 S A 0.1194
64 V A 1.7618
65 K A 0.0000
66 G A -0.7468
67 R A -1.9196
68 F A 0.0000
69 T A -0.0487
70 I A 0.0000
71 S A -0.0913
72 R A -0.2120
73 D A 0.0000
74 N A -0.8967
75 S A -0.6978
76 K A -1.8471
77 N A -0.8886
78 T A -0.1217 mutated: MT78A
79 L A 0.0000
80 Y A 0.5008
81 L A 0.0000
82 Q A -0.5499
83 M A 0.0000
84 N A -0.4240
85 S A 0.0000
86 L A 1.5477
87 R A 0.0000
88 A A 0.0585 mutated: PA88A
89 E A 0.0000
90 D A -1.7946
91 T A -0.3616
92 A A 0.0000
93 V A 0.3417
94 Y A 0.0000
95 Y A 0.1071
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 A A 0.0000
100 T A 0.0244
101 L A -0.0373
102 Q A -1.1759
103 S A -0.3019
104 T A 0.2815
105 V A 1.9397
106 V A 1.4464
107 L A 1.1416
108 S A 0.0919
109 T A -0.2499
110 H A -1.2319
111 N A -1.2039
112 Y A 0.9997
113 D A -0.1421
114 Y A 0.0000
115 W A 1.1669
116 G A 0.1889
117 Q A -0.6764
118 G A -0.3092
119 T A 0.0000
120 L A 1.5477 mutated: QL120A
121 V A 0.0000
122 T A 0.1642
123 V A 0.2314
124 S A -0.1581
125 S A -0.2453
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, -0.1392 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_6 -0.1392 View CSV PDB
model_3 -0.141 View CSV PDB
model_8 -0.1496 View CSV PDB
model_10 -0.1513 View CSV PDB
model_7 -0.1613 View CSV PDB
model_0 -0.1615 View CSV PDB
CABS_average -0.169 View CSV PDB
model_1 -0.1739 View CSV PDB
model_5 -0.1807 View CSV PDB
model_9 -0.1837 View CSV PDB
model_4 -0.1906 View CSV PDB
model_11 -0.1947 View CSV PDB
model_2 -0.2001 View CSV PDB
input -0.2036 View CSV PDB