Project name: V22A

Status: done

Started: 2026-02-27 21:00:01
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDAT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:06:14)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:47:18)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:47:19)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:47:20)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:47:21)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:47:22)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:47:23)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:47:24)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:47:25)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:47:26)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:47:27)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:47:28)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:47:29)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:47:30)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:47:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:47:38)
Show buried residues
Minimal score value
-3.3857
Maximal score value
0.1085
Average score
-1.128
Total score value
-208.6796
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 -0.2597
2 D A -1.6498
3 V A -0.5851
4 D A -1.9601
5 E A -1.7442
6 M A 0.0000
7 L A -0.9843
8 K A -1.7641
9 Q A 0.0000
10 V A 0.0000
11 E A -1.1710
12 I A -0.3653
13 L A 0.0000
14 R A -1.9471
15 R A -1.4458
16 L A 0.1085
17 G A -0.8506
18 A A -1.2533
19 K A -1.9656
20 Q A -1.4552
21 I A 0.0000
22 A A 0.0000
23 A A 0.0000
24 R A -0.6863
25 S A 0.0000
26 D A -1.7467
27 D A -2.1436
28 W A 0.0000
29 R A -2.2077
30 I A -1.4068
31 L A 0.0000
32 Q A -1.9354
33 E A -1.8701
34 A A 0.0000
35 L A -1.9929
36 K A -2.6524
37 K A -2.1890
38 G A -1.8318
39 G A -1.6932
40 D A -1.5847
41 I A -0.6566
42 L A 0.0000
43 I A 0.0000
44 V A 0.0000
45 D A 0.0000
46 A A -1.3655
47 T A -1.4208
48 D A -1.9277
49 V A -1.5463
50 D A -2.6187
51 E A -2.7330
52 M A 0.0000
53 L A -1.6735
54 K A -2.7260
55 Q A -2.1640
56 V A 0.0000
57 E A -2.1790
58 I A -1.4598
59 L A 0.0000
60 R A -3.3212
61 R A -2.5859
62 L A -1.7914
63 G A -1.8102
64 A A -2.1697
65 K A -2.4965
66 Q A -1.5636
67 I A 0.0000
68 A A 0.0000
69 A A 0.0000
70 R A -0.7677
71 S A 0.0000
72 D A -2.3772
73 D A -2.6586
74 W A 0.0000
75 R A -2.3362
76 I A -1.7688
77 L A 0.0000
78 Q A -1.8220
79 E A -1.5903
80 A A 0.0000
81 L A -1.7740
82 K A -2.2512
83 K A -2.0853
84 G A -1.7697
85 G A 0.0000
86 D A -1.4914
87 I A -0.7047
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A 0.0000
92 A A -1.4613
93 T A -1.5472
94 D A -2.3605
95 V A -1.2973
96 D A -2.2131
97 E A -2.1221
98 M A 0.0000
99 L A -1.4777
100 K A -2.3235
101 Q A 0.0000
102 V A 0.0000
103 E A -2.2784
104 I A -0.8963
105 L A 0.0000
106 R A -3.2559
107 R A -2.5279
108 L A -1.3336
109 G A -1.4854
110 A A -1.9285
111 K A -2.0197
112 Q A -1.7768
113 I A 0.0000
114 A A 0.0000
115 A A 0.0000
116 R A -0.7006
117 S A 0.0000
118 D A -2.4885
119 D A -2.0688
120 W A -1.6276
121 R A -2.2227
122 I A 0.0000
123 L A 0.0000
124 Q A -1.4844
125 E A -1.6874
126 A A 0.0000
127 L A -1.0953
128 K A -2.1383
129 K A -2.4416
130 G A -1.4158
131 G A -1.4205
132 D A -1.0593
133 I A -0.6499
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A 0.0000
138 A A -0.7714
139 T A -1.2359
140 D A -1.8805
141 V A -0.2345
142 D A -1.3559
143 E A -1.7947
144 M A 0.0000
145 L A -1.3637
146 K A -2.2148
147 Q A 0.0000
148 V A 0.0000
149 E A -2.7191
150 I A -1.6558
151 L A 0.0000
152 R A -3.3857
153 R A -2.6895
154 L A -0.7897
155 G A -1.3252
156 A A -1.8919
157 K A -2.3701
158 Q A -1.5928
159 I A 0.0000
160 A A 0.0000
161 A A 0.0000
162 R A -0.4489
163 S A 0.0000
164 D A -0.8774
165 D A -1.5970
166 W A -1.0526
167 R A -1.9978
168 I A -1.1648
169 L A 0.0000
170 Q A -1.5079
171 E A -1.6709
172 A A 0.0000
173 L A -1.4093
174 K A -2.1471
175 K A -2.0013
176 G A -1.6133
177 G A 0.0000
178 D A -0.9852
179 I A 0.0000
180 L A 0.0000
181 I A 0.0000
182 V A 0.0000
183 D A -0.6880
184 A A 0.0000
185 T A -0.6012
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, -1.128 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_8 -1.128 View CSV PDB
input -1.1737 View CSV PDB
model_11 -1.2549 View CSV PDB
model_3 -1.2552 View CSV PDB
model_7 -1.2731 View CSV PDB
model_9 -1.2999 View CSV PDB
CABS_average -1.3163 View CSV PDB
model_10 -1.3399 View CSV PDB
model_0 -1.3432 View CSV PDB
model_1 -1.3663 View CSV PDB
model_5 -1.3667 View CSV PDB
model_2 -1.3766 View CSV PDB
model_6 -1.386 View CSV PDB
model_4 -1.4058 View CSV PDB