Project name: V43A

Status: done

Started: 2026-02-27 21:02:08
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIADATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIADATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIADATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIADAT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:08:13)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:49:38)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:49:39)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:49:40)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:49:41)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:49:41)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:49:42)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:49:43)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:49:44)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:49:45)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:49:46)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:49:47)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:49:48)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:49:49)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:49:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:49:55)
Show buried residues
Minimal score value
-3.3641
Maximal score value
0.0
Average score
-1.1846
Total score value
-219.146
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 -1.1690
2 D A -2.4298
3 V A -1.7239
4 D A -2.9889
5 E A -2.9462
6 M A 0.0000
7 L A -2.2606
8 K A -2.4919
9 Q A 0.0000
10 V A 0.0000
11 E A -1.8816
12 I A -1.2268
13 L A 0.0000
14 R A -1.9981
15 R A -2.0417
16 L A -1.2949
17 G A -1.6753
18 A A 0.0000
19 K A -1.9320
20 Q A -1.1419
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.4146
25 S A 0.0000
26 D A -1.5855
27 D A -1.3657
28 W A -1.3271
29 R A -2.0470
30 I A -1.2488
31 L A 0.0000
32 Q A -1.6451
33 E A -2.1287
34 A A 0.0000
35 L A -1.6427
36 K A -2.3859
37 K A -2.3085
38 G A -1.3313
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 0.0000
46 A A -1.2474
47 T A -1.2454
48 D A -2.1137
49 V A -1.6815
50 D A -2.8729
51 E A -2.8528
52 M A 0.0000
53 L A -2.4326
54 K A -2.7768
55 Q A 0.0000
56 V A 0.0000
57 E A -2.5677
58 I A -1.7341
59 L A 0.0000
60 R A -2.4085
61 R A -2.2992
62 L A -1.4089
63 G A -1.5127
64 A A 0.0000
65 K A -1.9223
66 Q A -1.1992
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.0134
71 S A 0.0000
72 D A -2.4512
73 D A -1.8561
74 W A -1.6323
75 R A -2.0433
76 I A -1.4640
77 L A 0.0000
78 Q A -1.6710
79 E A -2.1582
80 A A 0.0000
81 L A -1.8353
82 K A -2.5675
83 K A -2.8969
84 G A -1.9570
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 A A 0.0000
91 D A -1.6135
92 A A -1.6135
93 T A -1.6522
94 D A -2.0984
95 V A -2.0035
96 D A -3.1051
97 E A -3.3641
98 M A 0.0000
99 L A -2.3763
100 K A -2.7377
101 Q A 0.0000
102 V A 0.0000
103 E A -1.9433
104 I A -1.2487
105 L A 0.0000
106 R A -2.3520
107 R A -2.0636
108 L A -1.1143
109 G A -1.5813
110 A A 0.0000
111 K A -1.9621
112 Q A -1.2082
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.1194
117 S A 0.0000
118 D A -2.4013
119 D A -1.8585
120 W A -1.5973
121 R A -2.1552
122 I A -1.6579
123 L A 0.0000
124 Q A -1.6517
125 E A -2.1896
126 A A 0.0000
127 L A -1.8932
128 K A -2.5209
129 K A -2.5341
130 G A -1.5794
131 G A 0.0000
132 D A -1.2841
133 I A 0.0000
134 L A 0.0000
135 I A 0.0000
136 A A 0.0000
137 D A -1.7131
138 A A 0.0000
139 T A -1.7399
140 D A -2.1656
141 V A -1.9148
142 D A -3.0369
143 E A -3.1440
144 M A 0.0000
145 L A -2.3596
146 K A -2.7771
147 Q A 0.0000
148 V A 0.0000
149 E A -2.4022
150 I A -1.6112
151 L A 0.0000
152 R A -2.4743
153 R A -2.3733
154 L A -1.5496
155 G A -1.7924
156 A A 0.0000
157 K A -2.0180
158 Q A -1.2128
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.1149
163 S A 0.0000
164 D A -2.4939
165 D A -2.0682
166 W A -1.6512
167 R A -2.1330
168 I A 0.0000
169 L A 0.0000
170 Q A -1.5362
171 E A -1.9446
172 A A 0.0000
173 L A -1.8024
174 K A -2.4057
175 K A -2.5388
176 G A -1.7489
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 A A 0.0000
183 D A 0.0000
184 A A 0.0000
185 T A -0.4876
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, -1.1846 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 -1.1846 View CSV PDB
model_10 -1.2647 View CSV PDB
model_3 -1.2679 View CSV PDB
model_7 -1.3308 View CSV PDB
model_11 -1.3548 View CSV PDB
model_1 -1.3711 View CSV PDB
CABS_average -1.3733 View CSV PDB
model_6 -1.3861 View CSV PDB
model_8 -1.3873 View CSV PDB
model_4 -1.4169 View CSV PDB
model_5 -1.4184 View CSV PDB
model_9 -1.4186 View CSV PDB
model_2 -1.4273 View CSV PDB
model_0 -1.4357 View CSV PDB