Project name: Fis120_3

Status: done

Started: 2026-01-06 04:26:52
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSEDLLTIEIYEPDGKKKKVKLIDVVTEVLRKAIEKLKDLPEEERNALIKKEVNRLYYKSLLDAFGGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:16:57)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:16:58)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:16:58)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:16:59)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:16:59)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:16:59)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:00)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:00)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:01)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:01)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:01)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:02)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:06)
Show buried residues
Minimal score value
-3.95
Maximal score value
0.5655
Average score
-1.5138
Total score value
-172.5731
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 0.0000
2 G A 0.0000
3 S A -0.7278
4 S A -0.5581
5 H A -1.3235
6 H A -1.5815
7 H A 0.0000
8 H A -2.2517
9 H A -1.9339
10 H A -1.7282
11 S A -1.7416
12 S A -1.2479
13 G A -1.5743
14 E A -1.8712
15 N A 0.0000
16 L A -0.2559
17 Y A 0.5655
18 F A 0.0000
19 Q A -1.0949
20 G A -0.3607
21 M A -0.1340
22 G A -1.3761
23 S A -1.8875
24 E A -3.2321
25 D A -3.1120
26 L A 0.0000
27 L A 0.0000
28 T A -1.0872
29 I A 0.2405
30 E A -1.6341
31 I A 0.0860
32 Y A -1.1979
33 E A -2.7902
34 P A -2.3411
35 D A -3.0200
36 G A -3.2241
37 K A -3.7253
38 K A -3.8547
39 K A -3.4207
40 K A -3.2764
41 V A -1.5465
42 K A -1.7598
43 L A 0.0000
44 I A 0.5483
45 D A -0.8262
46 V A -0.0638
47 V A -0.5715
48 T A -1.0737
49 E A -2.1248
50 V A -1.4653
51 L A -2.0468
52 R A -3.2302
53 K A -3.5392
54 A A 0.0000
55 I A -3.1221
56 E A -3.8551
57 K A -3.2707
58 L A -1.6571
59 K A -3.4875
60 D A -3.0411
61 L A -2.6844
62 P A -2.5928
63 E A -3.9500
64 E A -3.8553
65 E A -3.2878
66 R A -3.4438
67 N A -3.3391
68 A A -2.4264
69 L A -1.4213
70 I A 0.0000
71 K A -2.3168
72 K A -1.7593
73 E A -1.3093
74 V A 0.0000
75 N A -1.1382
76 R A -1.0283
77 L A -0.3942
78 Y A -0.0549
79 Y A 0.0000
80 K A -1.0899
81 S A -0.4463
82 L A 0.0000
83 L A -1.3768
84 D A -1.7567
85 A A -0.5632
86 F A -0.7756
87 G A -1.2165
88 G A -1.5745
89 N A -1.7551
90 Q A -2.2974
91 T A -1.9881
92 R A -1.8803
93 A A 0.0000
94 A A 0.0000
95 L A -0.6429
96 M A 0.0000
97 M A 0.0000
98 G A 0.0000
99 I A -0.8198
100 N A -1.7452
101 R A -3.0155
102 G A -1.9956
103 T A -1.7919
104 L A 0.0000
105 R A -3.1646
106 K A -3.2990
107 K A -2.3771
108 L A -1.6024
109 K A -2.6933
110 K A -2.1604
111 Y A -1.3579
112 G A -0.6165
113 M A 0.1714
114 N A -0.9344
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, -1.5138 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_8 -1.5138 View CSV PDB
model_2 -1.5159 View CSV PDB
model_4 -1.5353 View CSV PDB
input -1.5515 View CSV PDB
model_11 -1.5562 View CSV PDB
model_3 -1.571 View CSV PDB
model_5 -1.602 View CSV PDB
model_10 -1.6185 View CSV PDB
CABS_average -1.6377 View CSV PDB
model_6 -1.675 View CSV PDB
model_1 -1.741 View CSV PDB
model_7 -1.7429 View CSV PDB
model_0 -1.7805 View CSV PDB
model_9 -1.8005 View CSV PDB