Project name: Fis150_1

Status: done

Started: 2026-01-06 04:31:20
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSMKYTEVEVLNKDGKVEEKDISELVKEAIRRKLEENPDVSPGEIFKEIKEDLEKALLETALEISGGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:17:12)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:12)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:13)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:13)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:14)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:14)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:14)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:15)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:15)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:16)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:16)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:16)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:19)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:20)
Show buried residues
Minimal score value
-4.04
Maximal score value
1.0891
Average score
-1.3538
Total score value
-154.3365
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 0.7145
2 G A -0.6276
3 S A -1.0695
4 S A -0.7574
5 H A -1.4733
6 H A -1.5711
7 H A -2.2256
8 H A -2.1020
9 H A -1.8760
10 H A -1.5764
11 S A -1.4247
12 S A -1.3325
13 G A -1.3946
14 E A -1.8460
15 N A -1.0493
16 L A 0.8188
17 Y A 1.0891
18 F A 0.4430
19 Q A -0.3271
20 G A 0.4323
21 M A 0.0000
22 G A -0.0956
23 S A -0.0163
24 M A 0.5208
25 K A -0.5959
26 Y A 0.2183
27 T A -0.5417
28 E A -1.5262
29 V A -0.4820
30 E A -1.1854
31 V A 0.0414
32 L A 0.0876
33 N A -1.9441
34 K A -2.8603
35 D A -3.0513
36 G A -2.3576
37 K A -1.9289
38 V A -0.4296
39 E A -1.1811
40 E A -2.3837
41 K A -1.7742
42 D A -1.7381
43 I A -0.1821
44 S A -0.8349
45 E A -1.3768
46 L A -0.4520
47 V A -1.1549
48 K A -2.5580
49 E A -2.6597
50 A A 0.0000
51 I A -1.7404
52 R A -3.5538
53 R A -4.0400
54 K A -2.9186
55 L A -1.7249
56 E A -3.4961
57 E A -3.5356
58 N A -2.5339
59 P A -1.8663
60 D A -1.0418
61 V A 0.1056
62 S A -0.0580
63 P A -0.3232
64 G A -1.2347
65 E A -2.0422
66 I A 0.0000
67 F A -1.5516
68 K A -3.2761
69 E A -2.9024
70 I A 0.0000
71 K A -3.5092
72 E A -3.7700
73 D A -3.2245
74 L A -1.6203
75 E A -2.1142
76 K A -2.4663
77 A A -1.6098
78 L A 0.0000
79 L A -1.0087
80 E A -2.2118
81 T A -1.2371
82 A A 0.0000
83 L A -1.6005
84 E A -2.2183
85 I A -0.8217
86 S A 0.0000
87 G A -1.4872
88 G A -1.4444
89 N A -1.6813
90 Q A -1.8904
91 T A -1.9980
92 R A -2.2813
93 A A 0.0000
94 A A 0.0000
95 L A -0.9154
96 M A 0.0000
97 M A 0.0000
98 G A 0.0000
99 I A 0.0000
100 N A 0.0000
101 R A -3.0512
102 G A -2.4338
103 T A 0.0000
104 L A 0.0000
105 R A -3.8997
106 K A -3.9233
107 K A 0.0000
108 L A -2.8459
109 K A -3.4052
110 K A -3.1719
111 Y A -2.2889
112 G A -1.4279
113 M A -0.3928
114 N A -1.0538
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, -1.3538 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 -1.3538 View CSV PDB
model_9 -1.4917 View CSV PDB
model_1 -1.4977 View CSV PDB
model_11 -1.4984 View CSV PDB
input -1.5488 View CSV PDB
model_4 -1.5762 View CSV PDB
CABS_average -1.5939 View CSV PDB
model_8 -1.5991 View CSV PDB
model_3 -1.6154 View CSV PDB
model_10 -1.6162 View CSV PDB
model_6 -1.6743 View CSV PDB
model_0 -1.7249 View CSV PDB
model_2 -1.7281 View CSV PDB
model_5 -1.7512 View CSV PDB