Project name: 57f0a8336e481f0

Status: done

Started: 2026-03-17 04:23:39
Chain sequence(s) B: EVQLLESGGGVVQPGGSLRLSCAASGFTFSDYTMTWVRQAPGKGLEWVSTVNPDGDSTFYRDSVKGRFTISRDNAKNTLYLQLSSLKTEDTALYYCTKASLITWPQSPRGQGTLVTVSS
input PDB
Selected Chain(s) B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode Yes
Automated mutations No
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 B 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]       CABS:     Running CABS flex simulation                                                (00:02:01)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:27:02)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:27:03)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:27:04)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:27:04)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:27:05)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:27:06)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:27:06)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:27:07)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:27:07)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:27:08)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:27:08)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:27:09)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:27:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:27:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:27:15)
Show buried residues
Minimal score value
-2.9276
Maximal score value
2.9901
Average score
-0.4162
Total score value
-49.5317
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 B -2.5090
2 V B 0.0000
3 Q B -1.8225
4 L B 0.0000
5 L B 0.3374
6 E B -0.3603
7 S B -0.4615
8 G B -0.8068
9 G B -0.3083
10 G B 0.0936
11 V B 1.0738
12 V B 0.0000
13 Q B -1.2149
14 P B -0.8649
15 G B -1.0371
16 G B -0.8970
17 S B -0.9696
18 L B 0.0000
19 R B -1.9087
20 L B 0.0000
21 S B -0.2373
22 C B 0.0000
23 A B -0.3247
24 A B 0.0000
25 S B -0.3175
26 G B -0.7528
27 F B -0.4469
28 T B 0.1830
29 F B 1.1477
30 S B 0.3547
31 D B -0.2493
32 Y B 0.0000
33 T B 0.3309
34 M B 0.0000
35 T B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B 0.0000
39 Q B -0.7583
40 A B -1.1907
41 P B -1.2771
42 G B -1.3753
43 K B -2.0841
44 G B -1.2579
45 L B -0.4805
46 E B -0.6148
47 W B -0.0344
48 V B 0.0000
49 S B 0.0000
50 T B 0.0000
51 V B 0.0000
52 N B -1.0576
53 P B -2.1505
54 D B -2.6030
55 G B -2.3957
56 D B -2.8009
57 S B -1.2286
58 T B 0.5519
59 F B 2.6785
60 Y B 1.7043
61 R B -0.2992
62 D B -0.4931
63 S B 0.1256
64 V B 0.9819
65 K B 0.0979
66 G B 0.0000
67 R B 0.0000
68 F B 0.7692
69 T B 0.7182
70 I B 0.0000
71 S B -0.1800
72 R B -1.1269
73 D B -1.4602
74 N B 0.0000
75 A B -0.9519
76 K B -2.0594
77 N B -1.5011
78 T B -0.7758
79 L B 0.0000
80 Y B 0.5208
81 L B 0.0000
82 Q B -0.9000
83 L B 0.0000
84 S B -0.4189
85 S B 0.0000
86 L B -0.4986
87 K B -1.7165
88 T B -1.3798
89 E B -1.6141
90 D B -2.2528
91 T B -0.9119
92 A B 0.0000
93 L B -0.2931
94 Y B 0.0000
95 Y B 0.0000
96 C B 0.0000
97 T B 0.0000
98 K B -0.8281
99 A B 0.0000
100 S B 0.5783
101 L B 2.5250
102 I B 2.9901
103 T B 1.2030
104 W B 0.6713
105 P B -0.3218
106 Q B -1.7845
107 S B -1.9289
108 P B 0.0000
109 R B -2.9276
110 G B -1.7416
111 Q B -1.6229
112 G B -0.8702
113 T B 0.0000
114 L B 0.7465
115 V B 0.0000
116 T B -0.0028
117 V B 0.0000
118 S B -0.9059
119 S B -1.3492
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, -0.4162 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_10 -0.4162 View CSV PDB
model_3 -0.4298 View CSV PDB
model_6 -0.4921 View CSV PDB
model_11 -0.5128 View CSV PDB
model_5 -0.5309 View CSV PDB
CABS_average -0.56 View CSV PDB
model_8 -0.5676 View CSV PDB
model_1 -0.5684 View CSV PDB
model_9 -0.5685 View CSV PDB
model_0 -0.588 View CSV PDB
model_4 -0.6411 View CSV PDB
input -0.6723 View CSV PDB
model_2 -0.6962 View CSV PDB
model_7 -0.7085 View CSV PDB