Project name: Fis150_5

Status: done

Started: 2026-01-06 04:33:36
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSKPVTEVPVLNSNGEYVFKTVGEIIKEAIRGALEENPDAPFGEIMKQVKDEMEKTMLMEALDIAGGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:17:56)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:56)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:57)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:57)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:58)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:58)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:58)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:59)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:59)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:18:00)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:18:00)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:18:00)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:18:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:04)
Show buried residues
Minimal score value
-4.043
Maximal score value
2.4439
Average score
-0.8821
Total score value
-100.557
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 -0.0806
2 G A 0.0000
3 S A -0.2493
4 S A 0.0000
5 H A -0.6986
6 H A 0.0000
7 H A -1.9839
8 H A -2.0365
9 H A -1.9085
10 H A -2.1582
11 S A -1.5869
12 S A -1.0056
13 G A -1.0297
14 E A -1.8391
15 N A 0.0000
16 L A 1.4507
17 Y A 1.2092
18 F A 0.0000
19 Q A -0.8008
20 G A -0.9425
21 M A -0.3908
22 G A -0.7328
23 S A -0.9687
24 K A -0.7756
25 P A -0.4525
26 V A 0.0000
27 T A 0.0000
28 E A 0.5143
29 V A 1.8049
30 P A 1.6224
31 V A 1.9179
32 L A 1.5322
33 N A -0.7780
34 S A -1.0844
35 N A -1.8540
36 G A -1.2989
37 E A -0.5486
38 Y A 1.7210
39 V A 2.1442
40 F A 2.4439
41 K A 0.9092
42 T A 0.2352
43 V A -0.2300
44 G A -1.1412
45 E A -1.5355
46 I A -1.0526
47 I A 0.0000
48 K A -3.0773
49 E A -3.1582
50 A A -1.9623
51 I A -1.3931
52 R A -2.9359
53 G A -2.3461
54 A A 0.0000
55 L A -1.2689
56 E A -2.9563
57 E A -3.1048
58 N A -2.5094
59 P A -2.1541
60 D A -2.2690
61 A A 0.0000
62 P A -0.4828
63 F A 0.9240
64 G A -0.8378
65 E A -2.1555
66 I A 0.0000
67 M A -0.6967
68 K A -2.5675
69 Q A -1.9389
70 V A 0.0000
71 K A -1.7814
72 D A -2.3258
73 E A -1.9860
74 M A 0.0000
75 E A 0.0000
76 K A -1.5911
77 T A -0.8886
78 M A 0.0000
79 L A 0.0000
80 M A 0.0554
81 E A -0.3475
82 A A 0.0000
83 L A -0.9135
84 D A -1.0853
85 I A 0.6834
86 A A -0.6415
87 G A -1.4089
88 G A -1.7186
89 N A -2.3963
90 Q A -2.3674
91 T A -1.9870
92 R A -1.9041
93 A A 0.0000
94 A A 0.0000
95 L A -0.5727
96 M A 0.3622
97 M A 0.0000
98 G A 0.0000
99 I A 0.0000
100 N A -2.6079
101 R A -3.1331
102 G A -2.6388
103 T A -2.5512
104 L A 0.0000
105 R A -4.0430
106 K A -3.8155
107 K A 0.0000
108 L A 0.0000
109 K A -3.3241
110 K A -2.7712
111 Y A -1.1193
112 G A -1.2292
113 M A -0.3954
114 N A -1.5643
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, -0.8821 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_7 -0.8821 View CSV PDB
model_9 -0.9917 View CSV PDB
model_5 -1.0034 View CSV PDB
model_6 -1.0043 View CSV PDB
model_10 -1.0517 View CSV PDB
model_4 -1.0616 View CSV PDB
CABS_average -1.0742 View CSV PDB
model_0 -1.0915 View CSV PDB
model_2 -1.0986 View CSV PDB
model_3 -1.1147 View CSV PDB
model_1 -1.1394 View CSV PDB
input -1.1777 View CSV PDB
model_8 -1.1873 View CSV PDB
model_11 -1.2645 View CSV PDB