Project name: 31e04a8204db2f3

Status: done

Started: 2026-08-21 07:27:49
Chain sequence(s) A: QVQLQESGGGLVQAGGSLRLSCAASGRTHGMYAMGWFRQAPGKEREFVAVQDLTASNTHYSSAVKGRFTISRDNAKNTAYLQMNNLKPEDTAVYYCAAGPTIMSGSYNSARDYDYWGQGTQVTVSSACPGCAC
input PDB
Selected Chain(s) A
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]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:00:56)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:13:53)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:13:54)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:13:54)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:13:54)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:13:55)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:13:55)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:13:55)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:13:56)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:13:56)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:13:56)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:13:57)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:13:57)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:13:57)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:13:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:00)
Show buried residues
Minimal score value
-3.0527
Maximal score value
1.6049
Average score
-0.5287
Total score value
-70.3179
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 A -1.4403
2 V A -0.2560
3 Q A -1.5571
4 L A 0.0000
5 Q A -1.7175
6 E A -1.5246
7 S A -1.3919
8 G A -1.1126
9 G A -0.6592
10 G A 0.1192
11 L A 1.3922
12 V A 0.0000
13 Q A -0.2200
14 A A -0.6871
15 G A -1.0728
16 G A -0.6754
17 S A -1.4168
18 L A 0.0000
19 R A -2.2481
20 L A 0.0000
21 S A -0.9573
22 C A 0.0000
23 A A -1.0474
24 A A 0.0000
25 S A -0.9084
26 G A -0.9640
27 R A -1.7270
28 T A -1.1431
29 H A -1.1147
30 G A -0.5692
31 M A 0.2021
32 Y A 0.0000
33 A A 0.0000
34 M A 0.0000
35 G A 0.0000
36 W A 0.0000
37 F A 0.0000
38 R A 0.0000
39 Q A -1.8257
40 A A 0.0000
41 P A -1.7797
42 G A -1.9839
43 K A -2.6332
44 E A -3.0527
45 R A -2.1597
46 E A -1.2580
47 F A 0.0000
48 V A 0.0000
49 A A 0.0000
50 V A 0.0000
51 Q A 0.0000
52 D A 0.5905
53 L A 0.9219
54 T A 0.3834
55 A A 0.3337
56 S A 0.0852
57 N A 0.0558
58 T A 0.0276
59 H A -0.2528
60 Y A -0.1371
61 S A -0.3006
62 S A -0.2843
63 A A 0.0333
64 V A -0.1209
65 K A 0.0000
66 G A -1.4852
67 R A -2.3219
68 F A 0.0000
69 T A -1.0800
70 I A 0.0000
71 S A -0.2456
72 R A -0.7676
73 D A -1.6806
74 N A -2.0688
75 A A -1.7376
76 K A -2.4539
77 N A -1.8691
78 T A -1.1687
79 A A 0.0000
80 Y A -0.6850
81 L A 0.0000
82 Q A -2.1609
83 M A 0.0000
84 N A 0.0000
85 N A -1.9749
86 L A -0.7422
87 K A 0.0000
88 P A -0.6088
89 E A 0.0000
90 D A -2.1118
91 T A -1.3107
92 A A 0.0000
93 V A -0.8112
94 Y A 0.0000
95 Y A -0.7885
96 C A 0.0000
97 A A 0.0000
98 A A 0.0000
99 G A 0.0000
100 P A -0.0080
101 T A 0.0000
102 I A 1.6049
103 M A 0.9882
104 S A 0.0276
105 G A -0.2889
106 S A 0.1940
107 Y A 0.6450
108 N A 0.0845
109 S A -0.4286
110 A A -1.3900
111 R A -2.0464
112 D A 0.0000
113 Y A -0.3559
114 D A -1.6055
115 Y A 0.0000
116 W A -0.2391
117 G A 0.0000
118 Q A -1.5343
119 G A -1.3507
120 T A 0.0000
121 Q A -0.8499
122 V A 0.0000
123 T A -0.1811
124 V A 0.0000
125 S A -0.1793
126 S A -0.2956
127 A A -0.0819
128 C A 0.2920
129 P A -0.1230
130 G A -0.3861
131 C A 0.3713
132 A A 0.4636
133 C A 0.4825
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, -0.5287 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 -0.5287 View CSV PDB
model_4 -0.5366 View CSV PDB
model_7 -0.5913 View CSV PDB
model_0 -0.604 View CSV PDB
model_8 -0.6136 View CSV PDB
model_5 -0.6244 View CSV PDB
CABS_average -0.6272 View CSV PDB
model_2 -0.6399 View CSV PDB
model_3 -0.651 View CSV PDB
model_10 -0.659 View CSV PDB
model_9 -0.665 View CSV PDB
model_1 -0.6849 View CSV PDB
model_11 -0.7275 View CSV PDB
input -0.8188 View CSV PDB