Project name: Fis180_2

Status: done

Started: 2026-01-06 04:34:51
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGMGSEDPFLVELINEDGTRVKVSIGELIRAALEREIEKNKGKPLGGLIKTVKEKIEEAIDEVIVEEAKKIGNQTRAALMMGINRGTLRKKLKKYGMN
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                                         (00:17:26)
[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                                          (00:17:33)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:34)
Show buried residues
Minimal score value
-4.2695
Maximal score value
2.0169
Average score
-1.0673
Total score value
-123.8037
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 0.2585
2 G A -0.7347
3 S A -1.2018
4 S A -1.3742
5 H A -1.5277
6 H A -1.8611
7 H A -1.6399
8 H A -1.4743
9 H A 0.0000
10 H A 0.0000
11 S A -0.4554
12 S A -0.5115
13 G A -0.6107
14 E A -0.9547
15 N A -0.1009
16 L A 1.3611
17 Y A 0.8022
18 F A 0.0000
19 Q A -0.7946
20 G A -0.8288
21 M A 0.0000
22 G A -1.5015
23 S A -1.3147
24 E A -1.8191
25 D A -1.0155
26 P A 0.1440
27 F A 2.0169
28 L A 1.2305
29 V A 0.8798
30 E A -0.9020
31 L A 0.1922
32 I A 0.6492
33 N A -1.1136
34 E A -1.6543
35 D A -1.8134
36 G A -1.2602
37 T A -0.7826
38 R A -1.4503
39 V A 0.0000
40 K A -0.9295
41 V A 0.0000
42 S A 0.0000
43 I A 1.4255
44 G A 0.7309
45 E A 0.0000
46 L A 0.6889
47 I A 0.6926
48 R A -0.5046
49 A A 0.0000
50 A A -0.4459
51 L A -0.7555
52 E A -1.1022
53 R A -2.5515
54 E A -2.8286
55 I A -2.0005
56 E A -3.8247
57 K A -3.8701
58 N A -3.2993
59 K A -3.5768
60 G A -2.2843
61 K A -1.3237
62 P A -0.3548
63 L A 0.5360
64 G A 0.2973
65 G A -0.0283
66 L A 0.0000
67 I A 0.4971
68 K A -1.7092
69 T A -1.7302
70 V A 0.0000
71 K A -3.0128
72 E A -3.1825
73 K A -2.8874
74 I A -1.3249
75 E A -1.7286
76 E A -1.7305
77 A A -0.3231
78 I A 0.8876
79 D A 0.0000
80 E A -0.6332
81 V A 0.7516
82 I A 0.0000
83 V A 0.0000
84 E A -2.8215
85 E A -2.8639
86 A A 0.0000
87 K A -3.6823
88 K A -3.2280
89 I A -2.2281
90 G A -2.4760
91 N A -2.3254
92 Q A -2.6738
93 T A -2.1094
94 R A -1.8767
95 A A 0.0000
96 A A 0.0000
97 L A 0.5164
98 M A 0.8610
99 M A 0.3747
100 G A 0.5226
101 I A 0.3993
102 N A -1.6873
103 R A -2.9615
104 G A -2.2597
105 T A -2.2455
106 L A 0.0000
107 R A -4.2511
108 K A -4.2695
109 K A -2.8470
110 L A -3.1637
111 K A -3.6004
112 K A -3.2389
113 Y A -1.5923
114 G A -2.1102
115 M A -1.6533
116 N A -1.7139
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, -1.0673 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_6 -1.0673 View CSV PDB
input -1.1579 View CSV PDB
model_11 -1.192 View CSV PDB
model_3 -1.2058 View CSV PDB
model_0 -1.3003 View CSV PDB
CABS_average -1.328 View CSV PDB
model_9 -1.3311 View CSV PDB
model_5 -1.3542 View CSV PDB
model_10 -1.3571 View CSV PDB
model_2 -1.3584 View CSV PDB
model_4 -1.3884 View CSV PDB
model_1 -1.3968 View CSV PDB
model_7 -1.4507 View CSV PDB
model_8 -1.5335 View CSV PDB