Project name: V22S

Status: done

Started: 2026-02-27 21:01:00
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIASRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIASRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIASRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIASRSDDWRILQEALKKGGDILIVDAT
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                                                (00:07:31)
[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                                        (00:52:00)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:52:01)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:52:02)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:52:03)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:52:04)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:52:05)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:52:05)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:52:07)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:52:07)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:52:08)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:52:09)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:52:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:52:15)
Show buried residues
Minimal score value
-3.345
Maximal score value
0.0
Average score
-1.1641
Total score value
-215.3541
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 -1.3507
2 D A -2.3628
3 V A -1.7991
4 D A -2.8056
5 E A -2.6084
6 M A 0.0000
7 L A 0.0000
8 K A -2.4875
9 Q A 0.0000
10 V A 0.0000
11 E A -1.8522
12 I A -0.8092
13 L A 0.0000
14 R A -1.7558
15 R A -1.6711
16 L A -0.3438
17 G A -1.0919
18 A A 0.0000
19 K A -1.8677
20 Q A -1.1431
21 I A 0.0000
22 A A 0.0000
23 S A 0.0000
24 R A -0.6554
25 S A 0.0000
26 D A -2.6729
27 D A -1.9113
28 W A -1.7263
29 R A -2.2560
30 I A -1.5616
31 L A 0.0000
32 Q A -1.8038
33 E A -2.4050
34 A A 0.0000
35 L A -1.8998
36 K A -2.5876
37 K A -2.4388
38 G A -1.6363
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 -1.5896
46 A A -1.6720
47 T A -1.5765
48 D A -2.4910
49 V A -1.9555
50 D A -3.0409
51 E A -3.3450
52 M A 0.0000
53 L A -2.3972
54 K A -2.6986
55 Q A 0.0000
56 V A 0.0000
57 E A -2.4194
58 I A -1.5781
59 L A 0.0000
60 R A -2.3162
61 R A -2.2110
62 L A -1.1379
63 G A -1.4880
64 A A 0.0000
65 K A -1.9158
66 Q A -1.1634
67 I A 0.0000
68 A A 0.0000
69 S A 0.0000
70 R A -0.8699
71 S A 0.0000
72 D A -2.5937
73 D A -1.8769
74 W A -1.7472
75 R A -2.0431
76 I A -1.4571
77 L A 0.0000
78 Q A -1.5335
79 E A -1.9176
80 A A 0.0000
81 L A -1.7219
82 K A -2.5010
83 K A -2.5299
84 G A -1.7856
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 -1.5083
92 A A 0.0000
93 T A -1.7744
94 D A -2.4580
95 V A -2.0280
96 D A -3.0255
97 E A -3.2384
98 M A 0.0000
99 L A -2.4224
100 K A -2.6837
101 Q A 0.0000
102 V A 0.0000
103 E A -2.4170
104 I A -1.5856
105 L A 0.0000
106 R A -2.2419
107 R A -2.1397
108 L A -1.1831
109 G A -1.5828
110 A A 0.0000
111 K A -1.9351
112 Q A -1.1634
113 I A 0.0000
114 A A 0.0000
115 S A 0.0000
116 R A -0.8635
117 S A 0.0000
118 D A -2.4143
119 D A -1.8726
120 W A -1.7615
121 R A -2.0925
122 I A -1.5487
123 L A 0.0000
124 Q A -1.5546
125 E A -1.9823
126 A A 0.0000
127 L A -1.6543
128 K A -2.4562
129 K A -2.4737
130 G A -1.7230
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 -1.5290
138 A A 0.0000
139 T A -1.8779
140 D A -2.5346
141 V A -2.1908
142 D A -2.9735
143 E A -3.0180
144 M A 0.0000
145 L A -2.4010
146 K A -2.6082
147 Q A 0.0000
148 V A 0.0000
149 E A -2.4629
150 I A -1.6868
151 L A 0.0000
152 R A -2.3397
153 R A -2.2566
154 L A -1.4090
155 G A -1.5212
156 A A 0.0000
157 K A -1.9513
158 Q A -1.2135
159 I A 0.0000
160 A A 0.0000
161 S A 0.0000
162 R A -0.7666
163 S A 0.0000
164 D A -1.6062
165 D A -1.5231
166 W A -1.2493
167 R A -2.2984
168 I A 0.0000
169 L A 0.0000
170 Q A -1.3397
171 E A -2.0824
172 A A 0.0000
173 L A -1.5466
174 K A -2.5551
175 K A -2.5725
176 G A -1.8966
177 G A 0.0000
178 D A 0.0000
179 I A 0.0000
180 L A 0.0000
181 I A 0.0000
182 V A 0.0000
183 D A 0.0000
184 A A 0.0000
185 T A -1.0819
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, -1.1641 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 -1.1641 View CSV PDB
model_1 -1.2429 View CSV PDB
model_11 -1.2722 View CSV PDB
model_10 -1.298 View CSV PDB
model_3 -1.3309 View CSV PDB
model_0 -1.3484 View CSV PDB
model_8 -1.3541 View CSV PDB
CABS_average -1.3584 View CSV PDB
model_7 -1.3884 View CSV PDB
model_6 -1.3959 View CSV PDB
model_5 -1.3964 View CSV PDB
model_4 -1.4124 View CSV PDB
model_9 -1.4199 View CSV PDB
model_2 -1.4417 View CSV PDB