Project name: d3cf1a9d6e84dae

Status: done

Started: 2026-01-06 04:34:16
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                                         (00:17:44)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:44)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:44)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:45)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:45)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:45)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:46)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:46)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:47)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:47)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:47)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:48)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:48)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:51)
Show buried residues
Minimal score value
-4.257
Maximal score value
1.9192
Average score
-1.0576
Total score value
-122.6791
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 0.5478
2 G A -0.2733
3 S A -0.4886
4 S A -0.9299
5 H A -1.3946
6 H A -1.1050
7 H A 0.0000
8 H A -1.5837
9 H A -2.0388
10 H A -1.7025
11 S A -1.2625
12 S A -1.1020
13 G A -0.6685
14 E A 0.0000
15 N A 0.1115
16 L A 0.0000
17 Y A 1.4099
18 F A 1.9192
19 Q A 0.7372
20 G A 0.4153
21 M A 0.3885
22 G A -0.5714
23 S A -1.2426
24 E A -1.8193
25 D A -0.7431
26 P A 0.0858
27 F A 1.4783
28 L A 0.5749
29 V A 0.6028
30 E A -0.5153
31 L A 0.7703
32 I A 0.9098
33 N A -1.0590
34 E A -2.5449
35 D A -2.6403
36 G A -1.3715
37 T A -0.7659
38 R A -0.7187
39 V A 0.0207
40 K A -0.6985
41 V A -0.2867
42 S A 0.0000
43 I A 1.0404
44 G A 0.0000
45 E A 0.0000
46 L A 0.5322
47 I A 0.6991
48 R A 0.0000
49 A A 0.0000
50 A A -0.5443
51 L A -0.6355
52 E A 0.0000
53 R A -2.2839
54 E A -3.0570
55 I A -2.1576
56 E A -3.1397
57 K A -3.8923
58 N A -3.4990
59 K A -3.7084
60 G A -1.9636
61 K A -1.4134
62 P A -0.5132
63 L A 0.4989
64 G A -0.2277
65 G A -0.3637
66 L A -0.1986
67 I A -0.1503
68 K A -2.1876
69 T A -1.8914
70 V A 0.0000
71 K A -3.0777
72 E A -3.7967
73 K A -3.0913
74 I A 0.0000
75 E A -2.6777
76 E A -3.0250
77 A A -1.6282
78 I A -0.7044
79 D A -1.7433
80 E A -1.6509
81 V A -0.7338
82 I A 0.0000
83 V A 0.0000
84 E A -2.6226
85 E A -2.3014
86 A A 0.0000
87 K A -3.2081
88 K A -3.1001
89 I A -2.2489
90 G A -2.2266
91 N A -2.5364
92 Q A -2.4373
93 T A -1.5802
94 R A -1.7711
95 A A 0.0000
96 A A 0.0000
97 L A 0.8058
98 M A 1.2501
99 M A 1.3106
100 G A 0.2252
101 I A -0.1247
102 N A -2.0586
103 R A -3.3556
104 G A -2.5792
105 T A -2.7032
106 L A 0.0000
107 R A -4.2570
108 K A -4.0290
109 K A 0.0000
110 L A -3.0906
111 K A -3.6080
112 K A -2.8995
113 Y A -0.6257
114 G A -1.0634
115 M A -0.8779
116 N A -2.2255
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, -1.0576 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_2 -1.0576 View CSV PDB
model_8 -1.09 View CSV PDB
model_11 -1.1513 View CSV PDB
input -1.1579 View CSV PDB
model_1 -1.1796 View CSV PDB
model_3 -1.2495 View CSV PDB
model_4 -1.255 View CSV PDB
CABS_average -1.2614 View CSV PDB
model_0 -1.3009 View CSV PDB
model_7 -1.3126 View CSV PDB
model_10 -1.3439 View CSV PDB
model_9 -1.374 View CSV PDB
model_5 -1.3945 View CSV PDB
model_6 -1.4274 View CSV PDB