Project name: Fis180_4

Status: done

Started: 2026-01-06 04:35:21
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSDSIFKVKILNKDGSEEKKTVRELIKEVLEKAIKKNKGKPLKGLIKEVNKEINEAIDEVIVKLASEMGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:17:41)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:41)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:42)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:42)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:42)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:43)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:43)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:44)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:44)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:44)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:45)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:45)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:49)
Show buried residues
Minimal score value
-4.4269
Maximal score value
2.6825
Average score
-1.5053
Total score value
-174.613
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 0.7485
2 G A -0.2373
3 S A -0.6856
4 S A -1.1807
5 H A -2.0800
6 H A -2.3866
7 H A -2.6004
8 H A -2.6119
9 H A -2.4090
10 H A -2.2872
11 S A -1.8264
12 S A -1.7326
13 G A -1.5966
14 E A -2.1982
15 N A -0.8287
16 L A 1.3683
17 Y A 1.7754
18 F A 2.6825
19 Q A 0.3857
20 G A 0.0420
21 M A 0.9079
22 G A -0.5560
23 S A -0.7374
24 D A -1.9792
25 S A -0.4953
26 I A 0.8561
27 F A 0.7608
28 K A -1.8784
29 V A -0.8106
30 K A -2.4623
31 I A -1.3350
32 L A -0.7908
33 N A -2.0894
34 K A -2.7699
35 D A -3.0158
36 G A -2.1386
37 S A -2.1759
38 E A -3.0446
39 E A -2.9571
40 K A -3.1101
41 K A -2.2132
42 T A -1.6183
43 V A -0.4526
44 R A -2.3175
45 E A -2.3936
46 L A -0.9174
47 I A -0.7087
48 K A -2.2965
49 E A -1.3412
50 V A 0.0892
51 L A -0.3574
52 E A -2.0742
53 K A -2.8018
54 A A -1.7360
55 I A -1.7667
56 K A -3.6536
57 K A -3.8459
58 N A -3.3443
59 K A -3.6386
60 G A -2.5398
61 K A -3.0624
62 P A -1.7022
63 L A -0.7060
64 K A -1.8746
65 G A -1.3715
66 L A -0.5291
67 I A -0.1888
68 K A -2.7649
69 E A -3.5668
70 V A -1.9237
71 N A -3.1928
72 K A -4.0459
73 E A -3.4390
74 I A -2.0694
75 N A -2.3612
76 E A -1.8310
77 A A -0.6812
78 I A 0.4741
79 D A 0.0000
80 E A -1.0002
81 V A 0.7759
82 I A 0.0000
83 V A 0.0000
84 K A -1.4845
85 L A -0.4481
86 A A 0.0000
87 S A -1.4623
88 E A -2.3081
89 M A -1.6221
90 G A -1.8277
91 N A -2.4735
92 Q A -2.1891
93 T A -1.8773
94 R A -1.8691
95 A A 0.0000
96 A A 0.0000
97 L A 0.7846
98 M A 1.4059
99 M A 0.6132
100 G A 0.0518
101 I A -0.2381
102 N A -2.2178
103 R A -3.3030
104 G A -2.5842
105 T A -2.4645
106 L A 0.0000
107 R A -4.4269
108 K A -4.3021
109 K A -3.3101
110 L A 0.0000
111 K A -3.9352
112 K A -3.3290
113 Y A -1.7726
114 G A -1.6615
115 M A -1.6745
116 N A -2.2180
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, -1.5053 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 -1.5053 View CSV PDB
model_8 -1.5225 View CSV PDB
model_11 -1.5481 View CSV PDB
model_4 -1.5567 View CSV PDB
model_3 -1.5593 View CSV PDB
model_1 -1.5599 View CSV PDB
model_0 -1.5615 View CSV PDB
model_2 -1.5764 View CSV PDB
CABS_average -1.6087 View CSV PDB
model_5 -1.6576 View CSV PDB
model_10 -1.6614 View CSV PDB
model_6 -1.673 View CSV PDB
model_9 -1.678 View CSV PDB
model_7 -1.7501 View CSV PDB