Project name: Fis150_4

Status: done

Started: 2026-01-06 04:33:20
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSQAPDVVNVLTADGTVVNVTLGDLYKAAISSRLAQHPDETLGSVMKEMDDALEKARLATLMEVTGGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:17:27)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:28)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:28)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:29)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:29)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:29)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:30)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:30)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:31)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:31)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:31)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:32)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:32)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:35)
Show buried residues
Minimal score value
-4.0262
Maximal score value
2.1695
Average score
-0.7319
Total score value
-83.434
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 -0.0744
2 G A -0.7165
3 S A -1.1879
4 S A -1.3426
5 H A -1.9017
6 H A -1.4782
7 H A 0.0000
8 H A -2.3376
9 H A 0.0000
10 H A -1.8301
11 S A -1.4451
12 S A 0.0000
13 G A -0.2285
14 E A 0.0000
15 N A 0.1899
16 L A 1.2269
17 Y A 1.7069
18 F A 1.5537
19 Q A 0.0000
20 G A 0.0380
21 M A -0.6811
22 G A -0.8181
23 S A -0.4510
24 Q A 0.0000
25 A A -0.0133
26 P A 0.0081
27 D A 0.6506
28 V A 1.4190
29 V A 0.0000
30 N A 1.1910
31 V A 1.9677
32 L A 2.0958
33 T A 0.7830
34 A A -0.4554
35 D A -1.5596
36 G A -0.3694
37 T A 0.6274
38 V A 2.1695
39 V A 1.6956
40 N A 0.4981
41 V A 0.3886
42 T A 0.1948
43 L A 0.0761
44 G A -0.8715
45 D A -1.7638
46 L A -0.4346
47 Y A -0.9616
48 K A -2.1370
49 A A -1.1893
50 A A -0.6387
51 I A -0.6126
52 S A -0.5646
53 S A -0.7079
54 R A -1.1263
55 L A -0.3833
56 A A -1.0454
57 Q A -2.0548
58 H A -2.5710
59 P A -2.2254
60 D A -2.8120
61 E A -2.3616
62 T A -0.6845
63 L A 0.4995
64 G A -0.5038
65 S A -1.4805
66 V A 0.0000
67 M A -0.7116
68 K A -2.4391
69 E A -2.7081
70 M A 0.0000
71 D A -2.4834
72 D A -2.2888
73 A A -1.3474
74 L A 0.0000
75 E A -1.3822
76 K A -1.5132
77 A A -0.1694
78 R A 0.0000
79 L A 0.0000
80 A A -0.4958
81 T A 0.0000
82 L A 0.0000
83 M A -1.5486
84 E A -2.2945
85 V A 0.0000
86 T A -1.8491
87 G A -1.8767
88 G A -1.6459
89 N A -2.2097
90 Q A -1.8811
91 T A -0.9676
92 R A -1.4749
93 A A 0.0000
94 A A 0.0000
95 L A 0.6915
96 M A 0.0000
97 M A 0.0000
98 G A 0.6843
99 I A 1.3754
100 N A -0.6248
101 R A -2.2183
102 G A -2.3619
103 T A -2.0151
104 L A 0.0000
105 R A -4.0262
106 K A -3.9484
107 K A -2.9637
108 L A 0.0000
109 K A -3.6947
110 K A -3.0671
111 Y A -1.1065
112 G A -1.6358
113 M A -0.5728
114 N A -1.6223
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, -0.7319 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 -0.7319 View CSV PDB
model_1 -0.7768 View CSV PDB
model_8 -0.7773 View CSV PDB
model_2 -0.8087 View CSV PDB
model_3 -0.8514 View CSV PDB
model_4 -0.8605 View CSV PDB
CABS_average -0.886 View CSV PDB
model_11 -0.8884 View CSV PDB
model_7 -0.9151 View CSV PDB
input -0.9564 View CSV PDB
model_0 -0.9737 View CSV PDB
model_5 -0.9788 View CSV PDB
model_6 -1.0097 View CSV PDB
model_10 -1.0593 View CSV PDB