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

Status: done

Started: 2026-03-06 10:35:41
Chain sequence(s) A: EVQLVESGGGLVQAGGSLRLSCAASGRTFSSYAMSWFRQAPGKEREFVSAISRSAGTTRYADSVKGRFTISRDNSKNMLYLQMHSLRPEDTAVYYCAAATLQSTVVLSTHNYDYWGQGTQVTVSS
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 RY59A,AP14A,HN84A
Energy difference between WT (input) and mutated protein (by FoldX) 9.19627 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                                                       (00:03:07)
[INFO]       CABS:     Running CABS flex simulation                                                (00:03:35)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:25:43)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:25:44)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:25:44)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:25:45)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:25:45)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:25:46)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:25:47)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:25:47)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:25:48)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:25:48)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:25:49)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:25:49)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:25:49)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:25:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:25:54)
Show buried residues
Minimal score value
-2.236
Maximal score value
1.941
Average score
-0.1419
Total score value
-17.7421
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 -1.1082
4 L A 0.0000
5 V A 1.7359
6 E A 0.1020
7 S A -0.2166
8 G A -0.3667
9 G A -0.5150
10 G A 0.0000
11 L A 1.8407
12 V A 1.8705
13 Q A 0.0000
14 P A -0.2381 mutated: AP14A
15 G A -0.5221
16 G A -0.5855
17 S A -0.3036
18 L A 0.0000
19 R A -1.8441
20 L A 0.0000
21 S A 0.0708
22 C A 0.0000
23 A A 0.0794
24 A A 0.0000
25 S A -0.2280
26 G A -0.6497
27 R A -1.8969
28 T A -0.4050
29 F A 0.0000
30 S A -0.4067
31 S A -0.0774
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 0.0000
38 R A 0.0000
39 Q A -0.6096
40 A A 0.0000
41 P A -0.3427
42 G A -0.5539
43 K A -0.6397
44 E A -2.2058
45 R A -2.2360
46 E A 0.0000
47 F A 1.9410
48 V A 0.0000
49 S A 0.0000
50 A A 0.0000
51 I A 0.0000
52 S A 0.0000
53 R A 0.0000
54 S A -0.2020
55 A A -0.0697
56 G A -0.4618
57 T A -0.1257
58 T A 0.2139
59 Y A 1.4738 mutated: RY59A
60 Y A 1.1349
61 A A 0.1570
62 D A -0.3550
63 S A -0.1802
64 V A 0.0000
65 K A -1.7328
66 G A -0.8042
67 R A -1.5783
68 F A 0.0000
69 T A -0.0140
70 I A 0.0000
71 S A -0.2024
72 R A -0.8644
73 D A -1.0511
74 N A -0.8262
75 S A -0.6126
76 K A -1.8118
77 N A 0.0000
78 M A 0.4525
79 L A 0.0000
80 Y A 0.9533
81 L A 0.0000
82 Q A -1.0911
83 M A 0.0000
84 N A -1.2795 mutated: HN84A
85 S A -0.2197
86 L A 0.3623
87 R A 0.0000
88 P A -0.2549
89 E A 0.0000
90 D A -1.7949
91 T A -0.3810
92 A A 0.0000
93 V A 0.2530
94 Y A 0.0000
95 Y A 0.2180
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 A A 0.0000
100 T A 0.1899
101 L A 1.0290
102 Q A -0.5440
103 S A -0.3614
104 T A 0.0623
105 V A 1.2736
106 V A 0.8436
107 L A 1.6032
108 S A 0.2607
109 T A -0.2371
110 H A -0.6618
111 N A -0.3564
112 Y A 1.1333
113 D A -0.3207
114 Y A 0.0000
115 W A 1.1635
116 G A 0.0390
117 Q A -0.3641
118 G A -0.3316
119 T A 0.0000
120 Q A -1.1558
121 V A 0.0000
122 T A 0.1653
123 V A 0.1051
124 S A -0.2183
125 S A -0.2339
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, -0.1419 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 -0.1419 View CSV PDB
model_0 -0.1452 View CSV PDB
model_1 -0.1456 View CSV PDB
model_10 -0.1507 View CSV PDB
model_7 -0.1544 View CSV PDB
model_9 -0.1587 View CSV PDB
model_8 -0.1594 View CSV PDB
CABS_average -0.1682 View CSV PDB
model_4 -0.171 View CSV PDB
model_11 -0.1765 View CSV PDB
model_5 -0.1822 View CSV PDB
model_2 -0.1918 View CSV PDB
model_3 -0.2403 View CSV PDB
input -0.2548 View CSV PDB