Project name: Fis150_2

Status: done

Started: 2026-01-06 04:32:49
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSPHPALVERLDEEGKRVLVHLGDLLREVIRQRLAENPEVSFGEIVREIREYLERELLATAMEVTGGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:18:21)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:18:22)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:18:22)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:18:23)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:18:23)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:18:23)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:18:24)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:18:24)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:18:25)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:18:25)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:18:25)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:18:26)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:18:26)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:30)
Show buried residues
Minimal score value
-4.464
Maximal score value
1.9027
Average score
-1.0878
Total score value
-124.0121
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 0.7684
2 G A -0.2519
3 S A -0.6588
4 S A -1.1462
5 H A -2.1615
6 H A -2.3246
7 H A -2.5463
8 H A -2.6687
9 H A -2.7374
10 H A -2.5112
11 S A -1.8433
12 S A -1.3347
13 G A -0.8246
14 E A -1.5504
15 N A -0.7262
16 L A 1.3072
17 Y A 1.9027
18 F A 1.7511
19 Q A -0.1146
20 G A 0.7060
21 M A 1.2009
22 G A 0.4019
23 S A 0.2124
24 P A -0.0703
25 H A -0.7622
26 P A -0.8757
27 A A -0.4966
28 L A 0.2874
29 V A -1.3525
30 E A -2.7233
31 R A -2.6319
32 L A -2.2877
33 D A -3.8818
34 E A -4.1994
35 E A -3.5326
36 G A -2.2762
37 K A -2.3876
38 R A -2.2642
39 V A -0.0572
40 L A 0.3471
41 V A 0.4854
42 H A -0.3095
43 L A 0.4471
44 G A 0.0763
45 D A -0.7166
46 L A 0.1093
47 L A 0.0925
48 R A -1.2592
49 E A -1.8697
50 V A 0.0649
51 I A -0.2460
52 R A -2.6286
53 Q A -2.5777
54 R A -1.9917
55 L A -1.6468
56 A A -1.9469
57 E A -2.9772
58 N A -2.5797
59 P A -1.9705
60 E A -2.1713
61 V A 0.0000
62 S A -0.0894
63 F A 1.3733
64 G A 0.1963
65 E A -0.6951
66 I A 0.0000
67 V A 0.4705
68 R A -1.7627
69 E A -1.4809
70 I A -0.5268
71 R A -2.1439
72 E A -1.5364
73 Y A 0.0116
74 L A -0.1500
75 E A -0.7496
76 R A -1.4030
77 E A -0.5943
78 L A 0.7364
79 L A 0.0000
80 A A -0.3279
81 T A -0.1967
82 A A 0.0000
83 M A -0.7178
84 E A -1.1099
85 V A 0.4967
86 T A 0.0000
87 G A -1.2315
88 G A -1.5967
89 N A -1.8315
90 Q A -1.9986
91 T A -1.6971
92 R A -1.5275
93 A A 0.0000
94 A A 0.0000
95 L A 0.8226
96 M A 1.5560
97 M A 0.8387
98 G A 0.1472
99 I A -0.1171
100 N A -2.0227
101 R A -3.2768
102 G A -2.5741
103 T A -2.4349
104 L A 0.0000
105 R A -4.4640
106 K A -4.3073
107 K A -3.6140
108 L A 0.0000
109 K A -4.1742
110 K A -3.7606
111 Y A -2.1850
112 G A -2.1411
113 M A -1.7267
114 N A -2.5652
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, -1.0878 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
input -1.0878 View CSV PDB
model_7 -1.3687 View CSV PDB
model_11 -1.3761 View CSV PDB
model_5 -1.41 View CSV PDB
model_1 -1.4221 View CSV PDB
model_0 -1.4243 View CSV PDB
model_4 -1.4304 View CSV PDB
model_8 -1.4347 View CSV PDB
CABS_average -1.4593 View CSV PDB
model_9 -1.4735 View CSV PDB
model_2 -1.505 View CSV PDB
model_6 -1.5146 View CSV PDB
model_10 -1.5225 View CSV PDB
model_3 -1.6293 View CSV PDB