Project name: V43A_X2

Status: done

Started: 2026-02-27 21:02:52
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIADATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIADATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDAT
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                                                (00:08:43)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:48:55)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:48:56)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:48:57)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:48:58)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:48:59)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:49:00)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:49:01)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:49:02)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:49:03)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:49:04)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:49:05)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:49:06)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:49:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:49:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:49:12)
Show buried residues
Minimal score value
-3.336
Maximal score value
0.0
Average score
-1.2017
Total score value
-222.3109
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 -1.1201
2 D A -2.2387
3 V A -1.6962
4 D A -2.9740
5 E A -2.9276
6 M A 0.0000
7 L A -2.4268
8 K A -2.6184
9 Q A 0.0000
10 V A 0.0000
11 E A -2.4689
12 I A -1.6345
13 L A 0.0000
14 R A -2.2826
15 R A -2.1856
16 L A -1.2022
17 G A -1.6076
18 A A 0.0000
19 K A -1.9356
20 Q A -1.1598
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.6572
25 S A 0.0000
26 D A -2.3269
27 D A -1.7448
28 W A -1.5544
29 R A -2.1825
30 I A -1.3979
31 L A 0.0000
32 Q A -1.7484
33 E A -2.2546
34 A A 0.0000
35 L A -1.7899
36 K A -2.5856
37 K A -2.7015
38 G A -1.6335
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 A A 0.0000
45 D A -1.2501
46 A A -1.4568
47 T A -1.4229
48 D A -2.2466
49 V A -1.7586
50 D A -2.8239
51 E A -2.8239
52 M A 0.0000
53 L A -2.3255
54 K A -2.5987
55 Q A 0.0000
56 V A 0.0000
57 E A -2.3780
58 I A -1.7265
59 L A 0.0000
60 R A -2.4142
61 R A -2.3040
62 L A -1.4247
63 G A -1.5415
64 A A 0.0000
65 K A -1.9333
66 Q A -1.2021
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.0184
71 S A 0.0000
72 D A -2.4772
73 D A -1.8249
74 W A -1.5623
75 R A -2.1033
76 I A -1.5246
77 L A 0.0000
78 Q A -1.6776
79 E A -2.1725
80 A A 0.0000
81 L A -1.8346
82 K A -2.5177
83 K A -2.6810
84 G A -1.8533
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 -1.4487
93 T A -1.4191
94 D A -2.2800
95 V A -1.7695
96 D A -2.8942
97 E A -2.9837
98 M A 0.0000
99 L A -2.4141
100 K A -2.6875
101 Q A 0.0000
102 V A 0.0000
103 E A -2.4737
104 I A -1.5796
105 L A 0.0000
106 R A -2.3552
107 R A -2.2269
108 L A -1.2253
109 G A -1.6129
110 A A 0.0000
111 K A -1.9482
112 Q A -1.1671
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -0.9273
117 S A 0.0000
118 D A -2.5112
119 D A -1.8950
120 W A -1.5666
121 R A -2.1068
122 I A -1.5285
123 L A 0.0000
124 Q A -1.6972
125 E A -2.1543
126 A A 0.0000
127 L A -1.8547
128 K A -2.5142
129 K A -2.6837
130 G A -1.8753
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 A A 0.0000
137 D A -1.8144
138 A A 0.0000
139 T A -1.7515
140 D A -2.1782
141 V A -1.9522
142 D A -3.0279
143 E A -3.3360
144 M A 0.0000
145 L A -2.4371
146 K A -2.7645
147 Q A 0.0000
148 V A 0.0000
149 E A -2.4309
150 I A -1.6498
151 L A 0.0000
152 R A -2.4243
153 R A -2.3312
154 L A -1.4930
155 G A -1.7364
156 A A 0.0000
157 K A -1.9774
158 Q A -1.1691
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.0873
163 S A 0.0000
164 D A -2.2872
165 D A -1.9408
166 W A -1.6165
167 R A -2.1368
168 I A 0.0000
169 L A 0.0000
170 Q A -1.4781
171 E A -2.0153
172 A A 0.0000
173 L A -1.8078
174 K A -2.4328
175 K A -2.6750
176 G A -1.8285
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 -0.7959
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, -1.2017 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 -1.2017 View CSV PDB
model_11 -1.2866 View CSV PDB
model_5 -1.2896 View CSV PDB
model_3 -1.3333 View CSV PDB
model_0 -1.3539 View CSV PDB
CABS_average -1.3648 View CSV PDB
model_7 -1.3658 View CSV PDB
model_8 -1.3817 View CSV PDB
model_4 -1.3847 View CSV PDB
model_2 -1.3871 View CSV PDB
model_1 -1.3953 View CSV PDB
model_10 -1.3985 View CSV PDB
model_6 -1.3992 View CSV PDB
model_9 -1.4017 View CSV PDB