Project name: KEG-2

Status: done

Started: 2026-05-27 18:20:31
Chain sequence(s) A: MIQQESRLKVADNSGARELLVIKVLGGSRVKFGYIGDIIVATVKQATPGGVVKKGDVVKAVVVRTKQGAHRADGSYIKFDENAAVLIKDDKSPQGTRIFGPVARELRDKDYMKIVSLAPEVL
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
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:03:08)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:24:18)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:24:18)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:24:19)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:24:19)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:24:20)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:24:20)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:24:20)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:24:21)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:24:21)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:24:21)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:24:22)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:24:22)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:24:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:24:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:26)
Show buried residues
Minimal score value
-3.6707
Maximal score value
1.6665
Average score
-0.8371
Total score value
-102.1279
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 M A 0.7077
2 I A -0.0388
3 Q A -1.0454
4 Q A -1.8612
5 E A -2.4373
6 S A -1.8818
7 R A -2.5214
8 L A 0.0000
9 K A -2.8624
10 V A 0.0000
11 A A -1.1448
12 D A 0.0000
13 N A -1.8733
14 S A -1.5379
15 G A -1.3201
16 A A 0.0000
17 R A -2.7542
18 E A -2.5717
19 L A 0.0000
20 L A -0.7053
21 V A 0.0000
22 I A 0.3933
23 K A -0.9000
24 V A 0.2158
25 L A 0.5560
26 G A 0.1870
27 G A 0.3110
28 S A 0.0549
29 R A -0.0150
30 V A 1.1806
31 K A 0.6025
32 F A 1.6665
33 G A 0.0000
34 Y A 0.0000
35 I A 0.0000
36 G A 0.0000
37 D A 0.0000
38 I A 0.0675
39 I A 0.0000
40 V A 0.5827
41 A A 0.0000
42 T A -0.4677
43 V A -1.3887
44 K A -2.6686
45 Q A -1.8596
46 A A -1.5106
47 T A -0.9198
48 P A -0.7015
49 G A -0.5239
50 G A -0.4537
51 V A -0.1738
52 V A -0.1906
53 K A -2.1841
54 K A -2.2069
55 G A -1.7511
56 D A -1.4653
57 V A 0.9211
58 V A 0.2156
59 K A -0.5127
60 A A 0.0000
61 V A 0.0000
62 V A 0.0000
63 V A 0.0000
64 R A 0.0000
65 T A 0.0000
66 K A -2.8500
67 Q A -1.7719
68 G A 0.0000
69 A A -0.4258
70 H A -1.4484
71 R A -2.2478
72 A A -1.7791
73 D A -2.6133
74 G A -1.7328
75 S A -1.1744
76 Y A -0.0546
77 I A 0.0000
78 K A -2.2035
79 F A 0.0000
80 D A -3.3705
81 E A -2.8077
82 N A -2.5375
83 A A 0.0000
84 A A 0.0000
85 V A 0.0000
86 L A 0.0000
87 I A 0.0000
88 K A -3.0007
89 D A -3.6003
90 D A -3.6707
91 K A -3.1738
92 S A -2.2281
93 P A 0.0000
94 Q A -1.6516
95 G A -1.2777
96 T A -1.3156
97 R A -1.9621
98 I A 0.0000
99 F A 0.5530
100 G A 0.0284
101 P A 0.2452
102 V A 0.0000
103 A A 0.0000
104 R A -2.2295
105 E A 0.0000
106 L A 0.0000
107 R A -3.3332
108 D A -2.9203
109 K A -2.2172
110 D A -1.7630
111 Y A 0.0000
112 M A -0.7581
113 K A -1.5789
114 I A 0.0000
115 V A 0.0000
116 S A -0.7067
117 L A -0.1419
118 A A 0.0000
119 P A -0.9647
120 E A -2.0027
121 V A 0.1113
122 L A 1.2353
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, -0.8371 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_3 -0.8371 View CSV PDB
model_2 -0.8901 View CSV PDB
model_1 -0.9348 View CSV PDB
model_8 -0.9548 View CSV PDB
model_4 -0.9564 View CSV PDB
model_10 -0.9778 View CSV PDB
CABS_average -0.9924 View CSV PDB
model_5 -1.0248 View CSV PDB
model_7 -1.0316 View CSV PDB
model_6 -1.0377 View CSV PDB
input -1.042 View CSV PDB
model_11 -1.0448 View CSV PDB
model_9 -1.1012 View CSV PDB
model_0 -1.1177 View CSV PDB