Project name: V43S

Status: done

Started: 2026-02-27 21:03:30
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILISDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILISDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILISDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILISDAT
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                                                (00:07:27)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:48:07)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:48:08)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:48:09)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:48:10)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:48:11)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:48:12)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:48:13)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:48:13)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:48:14)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:48:15)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:48:16)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:48:17)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:48:18)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:48:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:48:24)
Show buried residues
Minimal score value
-3.2887
Maximal score value
0.0
Average score
-1.1847
Total score value
-219.1628
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 -1.1203
2 D A -2.1914
3 V A -1.6110
4 D A -2.8664
5 E A -2.7314
6 M A 0.0000
7 L A -2.3395
8 K A -2.5652
9 Q A 0.0000
10 V A 0.0000
11 E A -2.5086
12 I A -1.4958
13 L A 0.0000
14 R A -2.3883
15 R A -2.0383
16 L A -0.7935
17 G A -1.2910
18 A A 0.0000
19 K A -1.9070
20 Q A -1.1938
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.5610
25 S A 0.0000
26 D A -2.0648
27 D A -1.6956
28 W A -1.5313
29 R A -2.1800
30 I A -1.3743
31 L A 0.0000
32 Q A -1.7929
33 E A -2.3050
34 A A 0.0000
35 L A -1.8068
36 K A -2.6563
37 K A -2.8065
38 G A -1.7142
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 S A 0.0000
45 D A 0.0000
46 A A -1.3561
47 T A -1.4314
48 D A -2.4049
49 V A -1.6281
50 D A -2.9557
51 E A -3.0216
52 M A 0.0000
53 L A -2.3362
54 K A -2.6766
55 Q A 0.0000
56 V A 0.0000
57 E A -2.5775
58 I A -1.9910
59 L A 0.0000
60 R A -3.2887
61 R A -2.7485
62 L A -1.7342
63 G A -1.8641
64 A A -2.0270
65 K A -2.1366
66 Q A -1.4564
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.7989
71 S A 0.0000
72 D A -2.4581
73 D A -1.8446
74 W A -1.3973
75 R A -2.1069
76 I A -1.4384
77 L A 0.0000
78 Q A -1.5721
79 E A -2.0063
80 A A 0.0000
81 L A -1.7676
82 K A -2.3706
83 K A -2.5361
84 G A -1.8472
85 G A 0.0000
86 D A -1.4492
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 S A 0.0000
91 D A -1.7334
92 A A 0.0000
93 T A -1.6956
94 D A -2.0812
95 V A -1.6661
96 D A -2.7955
97 E A -3.0785
98 M A 0.0000
99 L A -2.0377
100 K A -2.3699
101 Q A 0.0000
102 V A 0.0000
103 E A -2.1276
104 I A -1.4136
105 L A 0.0000
106 R A -2.3859
107 R A -2.2417
108 L A -1.2817
109 G A -1.7027
110 A A 0.0000
111 K A -2.0680
112 Q A -1.3683
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.1213
117 S A 0.0000
118 D A -2.5791
119 D A -2.0542
120 W A -1.5813
121 R A -2.0791
122 I A 0.0000
123 L A 0.0000
124 Q A -1.3573
125 E A -1.6359
126 A A 0.0000
127 L A -1.6881
128 K A -2.3336
129 K A -2.5102
130 G A -1.7567
131 G A 0.0000
132 D A -1.2979
133 I A 0.0000
134 L A 0.0000
135 I A 0.0000
136 S A 0.0000
137 D A -1.6701
138 A A -1.6379
139 T A -1.5930
140 D A -1.8503
141 V A -1.7238
142 D A -2.8425
143 E A -3.0498
144 M A 0.0000
145 L A -2.0790
146 K A -2.4336
147 Q A 0.0000
148 V A 0.0000
149 E A -1.8011
150 I A -1.2177
151 L A 0.0000
152 R A -2.0383
153 R A -2.0110
154 L A -1.2062
155 G A -1.6552
156 A A 0.0000
157 K A -2.0217
158 Q A -1.2751
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.0304
163 S A 0.0000
164 D A -2.2247
165 D A -1.8774
166 W A -1.5323
167 R A -2.0231
168 I A -1.4704
169 L A 0.0000
170 Q A -1.1660
171 E A -1.4769
172 A A 0.0000
173 L A -1.2942
174 K A -2.1581
175 K A -1.9922
176 G A -1.4153
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 S A 0.0000
183 D A 0.0000
184 A A 0.0000
185 T A -0.5953
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, -1.1847 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 -1.1847 View CSV PDB
model_4 -1.2885 View CSV PDB
model_6 -1.3004 View CSV PDB
model_10 -1.3348 View CSV PDB
model_2 -1.3362 View CSV PDB
model_7 -1.3604 View CSV PDB
model_3 -1.3605 View CSV PDB
model_0 -1.3614 View CSV PDB
CABS_average -1.3625 View CSV PDB
model_9 -1.3704 View CSV PDB
model_1 -1.3853 View CSV PDB
model_5 -1.409 View CSV PDB
model_11 -1.4107 View CSV PDB
model_8 -1.4321 View CSV PDB