Project name: 1291

Status: done

Started: 2025-12-11 12:05:25
Chain sequence(s) H: DVQLQESGGGSVQAGGSLRLSCAASTYTYSRACMGWFRQAPGTEREGVAVIDRSGSTSYADSVKGRFTISKDSAKNTLYLQMNSLKPEDTAMYFCAAGPWEGPYCRRRSRDDFAYWGQGTQVTVSS
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage Yes
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with H chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:24)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:17:00)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:17:00)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:17:01)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:17:01)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:17:01)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:17:02)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:17:02)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:17:03)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:17:03)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:17:03)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:17:04)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:17:04)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:17:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:07)
Show buried residues
Minimal score value
-2.6782
Maximal score value
1.1918
Average score
-0.7365
Total score value
-92.8045
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 D H -1.5970
2 V H -0.6085
3 Q H -1.3241
4 L H -1.0866
5 Q H -1.7304
6 E H -1.5874
7 S H -1.2728
8 G H -1.2460
9 G H -1.1856
11 G H -1.0608
12 S H -0.7882
13 V H 0.0000
14 Q H -1.6183
15 A H -1.2192
16 G H -0.9241
17 G H -0.8644
18 S H -1.2987
19 L H -1.3006
20 R H -1.9084
21 L H 0.0000
22 S H -0.8223
23 C H 0.0000
24 A H -0.6250
25 A H -0.8000
26 S H -0.8669
27 T H -0.6341
28 Y H -0.5390
29 T H -0.6351
30 Y H 0.0000
35 S H -1.4737
36 R H -1.9164
37 A H 0.0000
38 C H 0.0000
39 M H 0.0000
40 G H 0.0000
41 W H 0.0000
42 F H 0.0000
43 R H 0.0000
44 Q H -1.5559
45 A H 0.0000
46 P H -1.4242
47 G H -1.4670
48 T H -1.6362
49 E H -2.6782
50 R H -2.3693
51 E H -1.5681
52 G H 0.0000
53 V H 0.0000
54 A H 0.0000
55 V H 0.0000
56 I H 0.0000
57 D H 0.0000
58 R H -1.6795
59 S H -0.8464
63 G H -0.9292
64 S H -0.2506
65 T H -0.2376
66 S H 0.0164
67 Y H 1.0039
68 A H 0.0000
69 D H -0.5944
70 S H 0.0000
71 V H 1.1918
72 K H -0.2369
74 G H -1.2580
75 R H -1.7770
76 F H -0.5273
77 T H -0.1522
78 I H 0.4973
79 S H -0.1964
80 K H -0.9815
81 D H -1.7159
82 S H -1.7496
83 A H -1.4014
84 K H -2.1808
85 N H -1.6647
86 T H -0.9284
87 L H 0.0000
88 Y H 0.2705
89 L H 0.0000
90 Q H -1.0423
91 M H 0.0000
92 N H -1.6522
93 S H 0.0000
94 L H 0.0000
95 K H -0.9961
96 P H -1.5013
97 E H -2.2730
98 D H -1.5727
99 T H -0.9189
100 A H 0.0000
101 M H -0.6129
102 Y H 0.0000
103 F H 0.0000
104 C H 0.0000
105 A H 0.0000
106 A H 0.0000
107 G H 0.0000
108 P H -0.0602
109 W H 0.3097
110 E H -1.6166
111 G H -1.1746
111A P H 0.0000
111B Y H 0.9220
111C C H 0.1870
112D R H -1.4588
112C R H -2.3155
112B R H -2.1173
112A S H 0.0000
112 R H -1.7227
113 D H -2.6629
114 D H -1.7290
115 F H 0.5742
116 A H 0.2190
117 Y H 0.0000
118 W H 0.3401
119 G H -0.8507
120 Q H -1.4703
121 G H -1.3382
122 T H -0.9937
123 Q H -0.9815
124 V H 0.0000
125 T H -0.9017
126 V H -1.1550
127 S H -1.1884
128 S H -1.0896
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, -0.7365 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 -0.7365 View CSV PDB
model_5 -0.7862 View CSV PDB
model_0 -0.7893 View CSV PDB
model_1 -0.8022 View CSV PDB
model_4 -0.8211 View CSV PDB
model_9 -0.8219 View CSV PDB
model_6 -0.8251 View CSV PDB
CABS_average -0.8328 View CSV PDB
model_2 -0.8442 View CSV PDB
model_10 -0.8607 View CSV PDB
model_8 -0.8765 View CSV PDB
model_3 -0.8942 View CSV PDB
model_11 -0.9351 View CSV PDB
input -0.9955 View CSV PDB