Project name: Fis180_3

Status: done

Started: 2026-01-06 04:35:07
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSKNPFNVKLISRNGKVEIKSIADLLKKALKDVIEEKKGEPLTGIVKELKKELDDAIDEGIAEYAKKIGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:17:37)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:37)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:37)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:38)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:38)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:38)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:39)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:39)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:40)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:40)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:40)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:41)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:41)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:44)
Show buried residues
Minimal score value
-4.4709
Maximal score value
2.2095
Average score
-1.3651
Total score value
-158.3532
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 0.9632
2 G A 0.0601
3 S A -0.3524
4 S A -0.1546
5 H A -1.1425
6 H A -1.5671
7 H A -1.4257
8 H A -2.0254
9 H A 0.0000
10 H A -1.8931
11 S A -1.4731
12 S A -1.2025
13 G A -1.5862
14 E A -2.0612
15 N A -1.8617
16 L A 0.0000
17 Y A 0.9649
18 F A 1.1419
19 Q A 0.0000
20 G A 0.5647
21 M A 0.5847
22 G A -0.1159
23 S A -1.2043
24 K A -2.1768
25 N A -2.0664
26 P A -0.5381
27 F A 0.7626
28 N A 0.2180
29 V A 1.4110
30 K A 1.0915
31 L A 2.2095
32 I A 1.9400
33 S A 0.2868
34 R A -1.8793
35 N A -2.0505
36 G A -1.8215
37 K A -2.0387
38 V A -0.2047
39 E A -1.6730
40 I A -1.0437
41 K A -1.5017
42 S A 0.0000
43 I A 0.2591
44 A A -0.5454
45 D A 0.0000
46 L A -0.4936
47 L A -0.9342
48 K A -2.3706
49 K A -2.3812
50 A A -1.6307
51 L A -1.6839
52 K A -3.0442
53 D A -2.8722
54 V A -2.3281
55 I A -2.9633
56 E A -4.4709
57 E A -4.2404
58 K A -4.4420
59 K A -4.3864
60 G A -3.0984
61 E A -3.2106
62 P A -2.6413
63 L A 0.0000
64 T A -0.6831
65 G A -0.9605
66 I A -0.5919
67 V A -1.5575
68 K A -3.3391
69 E A -3.6382
70 L A -2.9200
71 K A -4.0924
72 K A -4.2260
73 E A -3.8258
74 L A -2.4844
75 D A -2.9177
76 D A -2.8041
77 A A -1.4644
78 I A -0.1225
79 D A 0.0000
80 E A -1.5595
81 G A -1.2124
82 I A 0.0000
83 A A 0.0000
84 E A -2.8105
85 Y A -1.7835
86 A A 0.0000
87 K A -3.2819
88 K A -2.8076
89 I A -1.6805
90 G A -2.2193
91 N A -2.1383
92 Q A -2.3297
93 T A -1.5706
94 R A -1.5595
95 A A 0.0000
96 A A 0.0000
97 L A 0.7154
98 M A 0.9927
99 M A 0.3161
100 G A 0.1273
101 I A -0.0120
102 N A -1.8282
103 R A -3.2379
104 G A -2.7728
105 T A -2.3449
106 L A 0.0000
107 R A -4.1257
108 K A -3.7032
109 K A 0.0000
110 L A 0.0000
111 K A -3.3422
112 K A -2.4404
113 Y A -0.8691
114 G A -1.0657
115 M A -1.7346
116 N A -2.1076
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, -1.3651 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_11 -1.3651 View CSV PDB
model_2 -1.4546 View CSV PDB
model_1 -1.4879 View CSV PDB
model_9 -1.506 View CSV PDB
model_10 -1.5342 View CSV PDB
model_5 -1.5705 View CSV PDB
model_8 -1.5707 View CSV PDB
CABS_average -1.5878 View CSV PDB
model_6 -1.6165 View CSV PDB
input -1.6336 View CSV PDB
model_4 -1.6818 View CSV PDB
model_0 -1.7223 View CSV PDB
model_3 -1.7313 View CSV PDB
model_7 -1.8129 View CSV PDB