Project name: Fis120_1

Status: done

Started: 2026-01-06 04:05:16
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSKDLLKVELTTPNGEKVEVSLLDVLTEALRRALEKLKDLPEEERYEIMRKINAGISLKGLIEAFGGNQTRAALMMGINRGTLRKKLKKYGMN
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
pH calculations No
alphaCutter usage Used: no changes made
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]       PDB:      Running AlphaCutter                                                         (00:00:02)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:34)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:34)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:34)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:17:27)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:27)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:27)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:28)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:28)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:28)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:29)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:29)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:30)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:30)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:30)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:31)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:36)
Show buried residues
Minimal score value
-4.1038
Maximal score value
2.1978
Average score
-1.0328
Total score value
-117.7383
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 0.0398
2 G A -0.1406
3 S A -0.4359
4 S A -0.9417
5 H A -1.0372
6 H A -1.1978
7 H A -1.3725
8 H A 0.0000
9 H A 0.0000
10 H A -1.3336
11 S A 0.0000
12 S A -0.0117
13 G A 0.4369
14 E A 0.0000
15 N A 0.5258
16 L A 1.6549
17 Y A 2.1978
18 F A 1.2201
19 Q A -0.2937
20 G A 0.2249
21 M A 0.7230
22 G A -0.5151
23 S A -0.4444
24 K A -2.0290
25 D A -1.7744
26 L A 0.4241
27 L A 0.4996
28 K A -0.5805
29 V A 0.6176
30 E A -0.8817
31 L A 0.2155
32 T A -1.0742
33 T A -1.4210
34 P A -1.4815
35 N A -2.3925
36 G A -2.3537
37 E A -3.0004
38 K A -2.6872
39 V A -0.8188
40 E A -1.0709
41 V A 0.4011
42 S A -0.3848
43 L A 0.0126
44 L A -0.1945
45 D A -1.1268
46 V A 0.0857
47 L A -0.0623
48 T A -0.9885
49 E A -1.4677
50 A A -1.3484
51 L A 0.0000
52 R A -2.5152
53 R A -3.4573
54 A A -2.5743
55 L A 0.0000
56 E A -4.1038
57 K A -3.6844
58 L A -2.8260
59 K A -4.0942
60 D A -3.3995
61 L A -2.2857
62 P A -2.8407
63 E A -3.9729
64 E A -3.8288
65 E A -3.8040
66 R A -3.1186
67 Y A -1.7785
68 E A -2.7136
69 I A -1.5795
70 M A 0.0000
71 R A -1.2632
72 K A -0.7635
73 I A -0.1137
74 N A 0.0000
75 A A 0.0000
76 G A 0.0000
77 I A 0.4487
78 S A -0.1390
79 L A 0.0000
80 K A -1.2003
81 G A -0.9191
82 L A 0.0000
83 I A -1.5330
84 E A -2.2073
85 A A -1.2012
86 F A -1.1252
87 G A -1.5779
88 G A -1.6884
89 N A -1.7887
90 Q A -1.8185
91 T A -1.2599
92 R A -1.5799
93 A A 0.0000
94 A A 0.0000
95 L A 0.6827
96 M A 0.7804
97 M A 0.0000
98 G A 0.5154
99 I A 0.1428
100 N A -1.3943
101 R A -2.1368
102 G A -1.9867
103 T A -1.7770
104 L A 0.0000
105 R A -3.0921
106 K A -3.1661
107 K A -2.2066
108 L A -1.2756
109 K A -2.5790
110 K A -1.6215
111 Y A -0.6422
112 G A -0.0212
113 M A 0.5026
114 N A -0.5724
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, -1.0328 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_2 -1.0328 View CSV PDB
model_11 -1.2295 View CSV PDB
model_7 -1.2582 View CSV PDB
model_9 -1.2799 View CSV PDB
model_1 -1.2903 View CSV PDB
model_3 -1.2998 View CSV PDB
CABS_average -1.3114 View CSV PDB
model_8 -1.3349 View CSV PDB
model_4 -1.3474 View CSV PDB
model_6 -1.3758 View CSV PDB
model_0 -1.4254 View CSV PDB
model_10 -1.4291 View CSV PDB
model_5 -1.4339 View CSV PDB
input -1.5178 View CSV PDB