Project name: V22A

Status: done

Started: 2026-03-02 02:07:50
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAARSDDWRILQEALKKGGDILIVDAT
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                                                (00:04:35)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:38:11)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:38:13)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:38:14)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:38:15)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:38:16)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:38:17)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:38:18)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:38:19)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:38:20)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:38:21)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:38:22)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:38:24)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:38:24)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:38:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:31)
Show buried residues
Minimal score value
-3.4656
Maximal score value
0.0
Average score
-1.1737
Total score value
-217.1359
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 -1.4952
2 D A -2.6563
3 V A -2.2444
4 D A -3.2135
5 E A -3.4656
6 M A 0.0000
7 L A -2.5687
8 K A -2.9240
9 Q A -2.2898
10 V A 0.0000
11 E A -1.9442
12 I A -1.2026
13 L A 0.0000
14 R A -2.0502
15 R A -1.9014
16 L A -0.5941
17 G A -1.1931
18 A A 0.0000
19 K A -1.8457
20 Q A -1.1425
21 I A 0.0000
22 A A 0.0000
23 A A 0.0000
24 R A -0.9284
25 S A 0.0000
26 D A -2.5257
27 D A -1.8670
28 W A -1.7063
29 R A -2.2834
30 I A 0.0000
31 L A 0.0000
32 Q A -1.5919
33 E A -2.2006
34 A A 0.0000
35 L A -1.5429
36 K A -2.3415
37 K A -2.3667
38 G A -1.4924
39 G A -1.2097
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 -1.5652
46 A A -2.0295
47 T A -1.6012
48 D A -2.7553
49 V A -1.6548
50 D A -2.7396
51 E A -2.8904
52 M A 0.0000
53 L A -1.9425
54 K A -2.1992
55 Q A 0.0000
56 V A 0.0000
57 E A -1.6810
58 I A -1.1211
59 L A 0.0000
60 R A -1.9747
61 R A -1.8855
62 L A -0.6052
63 G A -1.2211
64 A A 0.0000
65 K A -1.8507
66 Q A -1.1552
67 I A 0.0000
68 A A 0.0000
69 A A 0.0000
70 R A 0.0000
71 S A -1.2089
72 D A -2.5202
73 D A -1.7668
74 W A -1.5817
75 R A -2.0783
76 I A -1.1713
77 L A 0.0000
78 Q A -1.3506
79 E A -1.7976
80 A A 0.0000
81 L A -1.5554
82 K A -2.3177
83 K A -2.2715
84 G A -1.4852
85 G A -1.1601
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 -1.4446
92 A A -2.0754
93 T A -1.6325
94 D A -2.6612
95 V A -1.5494
96 D A -2.8940
97 E A -3.0263
98 M A 0.0000
99 L A -2.2270
100 K A -2.6921
101 Q A 0.0000
102 V A 0.0000
103 E A -1.9187
104 I A -1.1676
105 L A 0.0000
106 R A -2.0425
107 R A -1.8887
108 L A -0.6162
109 G A -1.1855
110 A A 0.0000
111 K A -1.8512
112 Q A -1.1490
113 I A 0.0000
114 A A 0.0000
115 A A 0.0000
116 R A -1.1748
117 S A -1.4649
118 D A -2.6090
119 D A -1.8063
120 W A -1.5692
121 R A -2.1124
122 I A -1.4251
123 L A 0.0000
124 Q A -1.3827
125 E A -1.9504
126 A A 0.0000
127 L A -1.5728
128 K A -2.3262
129 K A -2.3493
130 G A -1.5056
131 G A -1.1992
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 -1.4181
138 A A -1.9088
139 T A -1.4164
140 D A -2.3072
141 V A -0.8952
142 D A -2.2515
143 E A -2.3350
144 M A 0.0000
145 L A -1.7260
146 K A -1.9872
147 Q A 0.0000
148 V A 0.0000
149 E A -1.7312
150 I A -1.1223
151 L A 0.0000
152 R A -1.8746
153 R A -1.9236
154 L A -0.6665
155 G A -1.2263
156 A A 0.0000
157 K A -1.8553
158 Q A -1.1372
159 I A 0.0000
160 A A 0.0000
161 A A 0.0000
162 R A -0.8970
163 S A -1.2375
164 D A -2.3249
165 D A -1.7998
166 W A -1.6660
167 R A -2.1356
168 I A -1.2878
169 L A 0.0000
170 Q A -1.4656
171 E A -2.0094
172 A A 0.0000
173 L A -1.5525
174 K A -2.3832
175 K A -2.3634
176 G A -1.5634
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 -1.2448
184 A A 0.0000
185 T A -1.0275
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, -1.1737 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 -1.1737 View CSV PDB
model_11 -1.2772 View CSV PDB
model_10 -1.2886 View CSV PDB
model_9 -1.3213 View CSV PDB
model_1 -1.3291 View CSV PDB
model_2 -1.3625 View CSV PDB
CABS_average -1.367 View CSV PDB
model_5 -1.3679 View CSV PDB
model_3 -1.3842 View CSV PDB
model_7 -1.3857 View CSV PDB
model_4 -1.3947 View CSV PDB
model_8 -1.4193 View CSV PDB
model_0 -1.4212 View CSV PDB
model_6 -1.4524 View CSV PDB