Project name: Fis150_3

Status: done

Started: 2026-01-06 04:33:05
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSKPYTMVEVMNADGTVEEVDLGDLLAEALDRQLKEQPELEPGEVYKEVREDLEKTLLAEVMRHTGGNQTRAALMMGINRGTLRKKLKKYGMN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:18:02)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:18:03)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:18:03)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:18:04)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:18:04)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:18:05)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:18:05)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:18:05)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:18:06)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:18:06)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:18:07)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:18:07)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:18:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:10)
Show buried residues
Minimal score value
-3.8334
Maximal score value
1.3093
Average score
-1.2185
Total score value
-138.907
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 0.7407
2 G A -0.1501
3 S A -0.5322
4 S A -0.7542
5 H A -1.5114
6 H A -2.1018
7 H A -1.9192
8 H A -2.0434
9 H A -2.3112
10 H A -2.3094
11 S A -1.6814
12 S A -1.5613
13 G A -1.5146
14 E A -2.0469
15 N A -0.7127
16 L A 0.7708
17 Y A 0.7715
18 F A 0.0000
19 Q A -0.6691
20 G A -0.5659
21 M A 0.1647
22 G A -0.5410
23 S A -0.5500
24 K A 0.0000
25 P A 0.0546
26 Y A 0.3672
27 T A 0.0000
28 M A -0.0472
29 V A 0.2687
30 E A -0.1783
31 V A 0.8877
32 M A 0.7659
33 N A -0.5190
34 A A -0.8996
35 D A -1.9370
36 G A -1.3930
37 T A -1.0221
38 V A -0.4533
39 E A -0.9164
40 E A 0.0000
41 V A -0.8192
42 D A -1.1374
43 L A 0.0000
44 G A 0.0000
45 D A 0.0000
46 L A -0.3137
47 L A 0.0000
48 A A 0.0000
49 E A -1.8877
50 A A -1.2462
51 L A 0.0000
52 D A -2.5943
53 R A -3.6895
54 Q A -3.1550
55 L A -2.6779
56 K A -3.6260
57 E A -3.8334
58 Q A -2.9505
59 P A -2.1400
60 E A -2.2243
61 L A -0.6255
62 E A -1.8958
63 P A 0.0000
64 G A -2.6218
65 E A -3.2733
66 V A 0.0000
67 Y A -2.6262
68 K A -3.7960
69 E A -3.7125
70 V A -2.4875
71 R A -2.7501
72 E A -3.1428
73 D A -3.2226
74 L A 0.0000
75 E A -1.5580
76 K A -1.3968
77 T A -0.9634
78 L A 0.0000
79 L A 0.0000
80 A A -0.6240
81 E A 0.0000
82 V A 0.0000
83 M A -1.1479
84 R A -2.1774
85 H A -1.3965
86 T A -1.7572
87 G A -1.6160
88 G A -1.8276
89 N A -2.3768
90 Q A -2.3108
91 T A -1.9992
92 R A -1.8358
93 A A 0.0000
94 A A 0.0000
95 L A 0.5473
96 M A 1.3093
97 M A 0.0000
98 G A -0.5825
99 I A 0.0000
100 N A -2.5429
101 R A -3.3506
102 G A -2.7805
103 T A -2.4148
104 L A 0.0000
105 R A -3.5777
106 K A -3.4744
107 K A 0.0000
108 L A -1.7252
109 K A -3.0035
110 K A -2.6191
111 Y A -0.8795
112 G A -0.9919
113 M A -0.3617
114 N A -0.9728
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, -1.2185 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_9 -1.2185 View CSV PDB
model_2 -1.2792 View CSV PDB
model_1 -1.2972 View CSV PDB
model_0 -1.3199 View CSV PDB
model_10 -1.3308 View CSV PDB
model_3 -1.331 View CSV PDB
model_7 -1.3323 View CSV PDB
model_4 -1.3385 View CSV PDB
model_5 -1.3496 View CSV PDB
CABS_average -1.3546 View CSV PDB
input -1.3614 View CSV PDB
model_11 -1.4616 View CSV PDB
model_6 -1.4914 View CSV PDB
model_8 -1.5055 View CSV PDB