Project name: V22Y

Status: done

Started: 2026-02-27 21:01:29
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAYRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAYRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAYRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAYRSDDWRILQEALKKGGDILIVDAT
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                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:08:41)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:51:59)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:52:00)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:52:01)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:52:02)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:52:03)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:52:04)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:52:05)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:52:06)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:52:06)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:52:07)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:52:08)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:52:09)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:52:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:52:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:52:15)
Show buried residues
Minimal score value
-3.6249
Maximal score value
0.0
Average score
-1.2042
Total score value
-222.7717
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 -1.1430
2 D A -2.5704
3 V A -1.6299
4 D A -2.8505
5 E A -2.8110
6 M A 0.0000
7 L A 0.0000
8 K A -2.8971
9 Q A -1.9973
10 V A 0.0000
11 E A -1.7778
12 I A -0.6775
13 L A 0.0000
14 R A -1.8054
15 R A -1.6253
16 L A -0.4171
17 G A -1.2941
18 A A 0.0000
19 K A -1.9711
20 Q A -1.2305
21 I A 0.0000
22 A A 0.0000
23 Y A 0.0000
24 R A -1.0864
25 S A 0.0000
26 D A -2.4738
27 D A -1.7883
28 W A -1.4475
29 R A -2.1498
30 I A -1.3703
31 L A 0.0000
32 Q A -1.7021
33 E A -2.2680
34 A A 0.0000
35 L A -1.7250
36 K A -2.6055
37 K A -2.7285
38 G A -1.8159
39 G A 0.0000
40 D A 0.0000
41 I A 0.0000
42 L A 0.0000
43 I A 0.0000
44 V A 0.0000
45 D A -1.4993
46 A A 0.0000
47 T A -1.8342
48 D A -2.6190
49 V A -2.1762
50 D A -3.2222
51 E A -3.5588
52 M A 0.0000
53 L A -2.2890
54 K A -2.6373
55 Q A 0.0000
56 V A 0.0000
57 E A -1.8331
58 I A -1.2259
59 L A 0.0000
60 R A -2.1069
61 R A -2.0975
62 L A -1.4282
63 G A -1.6886
64 A A 0.0000
65 K A -1.9511
66 Q A -1.1581
67 I A 0.0000
68 A A 0.0000
69 Y A 0.0000
70 R A -0.9076
71 S A 0.0000
72 D A -2.4529
73 D A -1.7498
74 W A -1.5015
75 R A -2.0994
76 I A -1.6173
77 L A 0.0000
78 Q A -1.5689
79 E A -2.0586
80 A A 0.0000
81 L A -1.8163
82 K A -2.4857
83 K A -2.4188
84 G A -1.8103
85 G A 0.0000
86 D A 0.0000
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A 0.0000
92 A A 0.0000
93 T A -1.5826
94 D A -2.2072
95 V A -1.8345
96 D A -2.7469
97 E A -2.6158
98 M A 0.0000
99 L A -2.1636
100 K A -2.3617
101 Q A 0.0000
102 V A 0.0000
103 E A -2.3771
104 I A -1.6401
105 L A 0.0000
106 R A -2.2389
107 R A -2.2982
108 L A -1.3945
109 G A -1.7071
110 A A 0.0000
111 K A -1.9923
112 Q A -1.2113
113 I A 0.0000
114 A A 0.0000
115 Y A 0.0000
116 R A -1.0190
117 S A 0.0000
118 D A -2.5081
119 D A -1.9374
120 W A -1.4479
121 R A -2.0943
122 I A -1.5768
123 L A 0.0000
124 Q A -1.6605
125 E A -2.1482
126 A A 0.0000
127 L A -2.0196
128 K A -2.6760
129 K A -2.7118
130 G A -1.9922
131 G A 0.0000
132 D A 0.0000
133 I A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.5666
138 A A 0.0000
139 T A -1.8809
140 D A -2.4083
141 V A -2.2539
142 D A -3.2851
143 E A -3.6249
144 M A 0.0000
145 L A -2.3736
146 K A -2.6503
147 Q A 0.0000
148 V A 0.0000
149 E A -2.1801
150 I A -1.5802
151 L A 0.0000
152 R A -2.7059
153 R A -2.4865
154 L A -1.5130
155 G A -1.7170
156 A A -1.9185
157 K A -2.1001
158 Q A -1.2809
159 I A 0.0000
160 A A 0.0000
161 Y A 0.0000
162 R A -1.2542
163 S A 0.0000
164 D A -2.4760
165 D A -1.8526
166 W A -1.5784
167 R A -2.3072
168 I A 0.0000
169 L A 0.0000
170 Q A -1.5972
171 E A -2.4008
172 A A 0.0000
173 L A -1.9570
174 K A -2.4870
175 K A -2.2839
176 G A -1.8726
177 G A 0.0000
178 D A -1.1772
179 I A 0.0000
180 L A 0.0000
181 I A 0.0000
182 V A 0.0000
183 D A -1.2479
184 A A 0.0000
185 T A -0.9187
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, -1.2042 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
input -1.2042 View CSV PDB
model_0 -1.2883 View CSV PDB
model_9 -1.2931 View CSV PDB
model_5 -1.3755 View CSV PDB
model_6 -1.4178 View CSV PDB
CABS_average -1.4185 View CSV PDB
model_10 -1.4198 View CSV PDB
model_2 -1.4214 View CSV PDB
model_3 -1.4237 View CSV PDB
model_8 -1.4263 View CSV PDB
model_1 -1.4664 View CSV PDB
model_7 -1.4765 View CSV PDB
model_4 -1.4994 View CSV PDB
model_11 -1.5142 View CSV PDB