Project name: 118

Status: done

Started: 2025-12-11 11:34:35
Chain sequence(s) H: QVQLQESGGGLVQAGGSLRLSCSAAGFTLRDYVMGWFRQAPGKEREGVACITWDEYGVYYADSVKGRFTISRGNARNMFYLQMNSLKPEDTAMYYCAADPSLTGRTMCKKDFRNLALWGQGTQVTVSS
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                                                (00:00:45)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:14:56)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:14:57)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:14:57)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:14:57)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:14:58)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:14:58)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:14:58)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:14:59)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:14:59)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:15:00)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:15:00)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:15:00)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:15:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:15:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:03)
Show buried residues
Minimal score value
-3.4372
Maximal score value
2.7095
Average score
-0.7018
Total score value
-89.8361
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 Q H -1.2074
2 V H -0.7973
3 Q H -1.4269
4 L H 0.0000
5 Q H -1.5571
6 E H -1.5562
7 S H -1.3273
8 G H -1.2364
9 G H -1.0675
11 G H -0.6610
12 L H 0.0802
13 V H 0.0000
14 Q H -1.3451
15 A H -0.9401
16 G H -1.1157
17 G H -0.9175
18 S H -1.3815
19 L H 0.0000
20 R H -2.0448
21 L H 0.0000
22 S H -0.8041
23 C H 0.0000
24 S H -0.6948
25 A H 0.0000
26 A H -0.4393
27 G H -0.4504
28 F H 0.0596
29 T H -0.5150
30 L H 0.0000
35 R H -2.0563
36 D H -1.6398
37 Y H 0.0000
38 V H 0.0000
39 M H 0.0000
40 G H 0.0000
41 W H 0.0000
42 F H -0.4984
43 R H 0.0000
44 Q H -1.8477
45 A H 0.0000
46 P H -1.8242
47 G H -2.1511
48 K H -3.2941
49 E H -3.4372
50 R H -2.7231
51 E H 0.0000
52 G H 0.0000
53 V H 0.0000
54 A H 0.0000
55 C H 0.0000
56 I H 0.0000
57 T H 0.0000
58 W H -1.2710
59 D H -2.4752
62 E H -2.1016
63 Y H 0.2026
64 G H 1.0608
65 V H 2.7095
66 Y H 2.5182
67 Y H 1.7570
68 A H -0.0008
69 D H -1.2090
70 S H -0.1797
71 V H 0.8675
72 K H -0.4645
74 G H -1.3489
75 R H -1.9193
76 F H -0.4231
77 T H 0.1673
78 I H 0.0000
79 S H -0.0791
80 R H -1.6514
81 G H -1.3312
82 N H 0.0000
83 A H -1.5038
84 R H -1.9619
85 N H -1.0456
86 M H -0.1702
87 F H 0.0000
88 Y H -0.3354
89 L H 0.0000
90 Q H -1.3421
91 M H 0.0000
92 N H -1.8841
93 S H -1.2759
94 L H 0.0000
95 K H -1.1891
96 P H -1.5958
97 E H -2.2977
98 D H -1.8661
99 T H -0.9473
100 A H 0.0000
101 M H -0.9520
102 Y H 0.0000
103 Y H -0.6948
104 C H 0.0000
105 A H 0.0000
106 A H 0.0000
107 D H -0.9938
108 P H -0.7762
109 S H -0.5275
110 L H -0.8406
111 T H -0.8415
111A G H -1.5158
111B R H -1.6731
111C T H 0.0383
111D M H 0.8361
112D C H -0.1795
112C K H -1.9969
112B K H -1.6880
112A D H -2.3479
112 F H 0.0000
113 R H -2.3305
114 N H -1.9702
115 L H 0.0000
116 A H -0.5081
117 L H 0.0000
118 W H -0.1129
119 G H -0.7363
120 Q H -1.4033
121 G H -1.3347
122 T H 0.0000
123 Q H -1.1421
124 V H 0.0000
125 T H -0.6065
126 V H 0.0000
127 S H -0.9996
128 S H -1.1343
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, -0.7018 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_1 -0.7018 View CSV PDB
input -0.7145 View CSV PDB
model_2 -0.7402 View CSV PDB
model_4 -0.7578 View CSV PDB
model_7 -0.7818 View CSV PDB
model_0 -0.8184 View CSV PDB
CABS_average -0.8288 View CSV PDB
model_3 -0.8363 View CSV PDB
model_8 -0.8373 View CSV PDB
model_5 -0.8473 View CSV PDB
model_9 -0.8795 View CSV PDB
model_6 -0.9059 View CSV PDB
model_11 -0.9119 View CSV PDB
model_10 -0.9273 View CSV PDB