Project name: V43S_X2

Status: done

Started: 2026-02-27 21:04:03
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILISDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILISDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDAT
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                                                (00:02:26)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:20:26)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:20:27)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:20:27)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:20:28)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:20:28)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:20:29)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:20:29)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:20:30)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:20:31)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:20:31)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:20:32)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:20:32)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:20:33)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:20:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:36)
Show buried residues
Minimal score value
-3.346
Maximal score value
0.0
Average score
-1.2354
Total score value
-228.5449
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 -1.3876
2 D A -2.5311
3 V A -1.7074
4 D A -3.0109
5 E A -3.2887
6 M A 0.0000
7 L A -2.4692
8 K A -2.9088
9 Q A 0.0000
10 V A 0.0000
11 E A -2.2853
12 I A -1.3717
13 L A 0.0000
14 R A -2.1168
15 R A -2.0554
16 L A -1.1479
17 G A -1.5831
18 A A 0.0000
19 K A -1.9130
20 Q A -1.1367
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.6777
25 S A 0.0000
26 D A -2.5711
27 D A -1.8404
28 W A -1.6175
29 R A -2.2122
30 I A -1.3935
31 L A 0.0000
32 Q A -1.7501
33 E A -2.2522
34 A A 0.0000
35 L A -1.7459
36 K A -2.5413
37 K A -2.5790
38 G A -1.5649
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 -1.5507
47 T A -1.5953
48 D A -2.5984
49 V A -1.7796
50 D A -3.0523
51 E A -3.2276
52 M A 0.0000
53 L A -2.3430
54 K A -2.6922
55 Q A 0.0000
56 V A 0.0000
57 E A -2.5462
58 I A -1.9366
59 L A 0.0000
60 R A -3.3460
61 R A -2.7746
62 L A -1.7558
63 G A -1.8820
64 A A -2.0378
65 K A -2.1248
66 Q A -1.4107
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.0042
71 S A 0.0000
72 D A -2.4858
73 D A -1.8546
74 W A -1.5749
75 R A -2.1489
76 I A -1.5124
77 L A 0.0000
78 Q A -1.5888
79 E A -2.0122
80 A A 0.0000
81 L A -1.6896
82 K A -2.2634
83 K A -2.4240
84 G A -1.8162
85 G A 0.0000
86 D A -1.4121
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 -1.4570
93 T A -1.4006
94 D A -2.2161
95 V A -1.7456
96 D A -2.8655
97 E A -2.9895
98 M A 0.0000
99 L A -2.3305
100 K A -2.6583
101 Q A 0.0000
102 V A 0.0000
103 E A -2.5525
104 I A -1.6437
105 L A 0.0000
106 R A -2.3181
107 R A -2.2283
108 L A -1.2873
109 G A -1.4795
110 A A 0.0000
111 K A -1.9757
112 Q A -1.1996
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.0239
117 S A 0.0000
118 D A -2.4787
119 D A -1.7459
120 W A -1.5474
121 R A -2.0866
122 I A -1.4903
123 L A 0.0000
124 Q A -1.6514
125 E A -1.9809
126 A A 0.0000
127 L A -1.7073
128 K A -2.5346
129 K A -2.5597
130 G A -1.7512
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 S A 0.0000
137 D A -1.6746
138 A A 0.0000
139 T A -1.7068
140 D A -2.1295
141 V A -2.0419
142 D A -3.0502
143 E A -3.2583
144 M A 0.0000
145 L A -2.3978
146 K A -2.7475
147 Q A 0.0000
148 V A 0.0000
149 E A -2.3092
150 I A -1.6271
151 L A 0.0000
152 R A -2.3302
153 R A -2.3317
154 L A -1.4649
155 G A -1.7340
156 A A 0.0000
157 K A -1.9680
158 Q A -1.1896
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.1418
163 S A 0.0000
164 D A -2.3823
165 D A -1.8990
166 W A -1.5910
167 R A -2.2183
168 I A 0.0000
169 L A 0.0000
170 Q A -1.6681
171 E A -2.2118
172 A A 0.0000
173 L A -1.8495
174 K A -2.4483
175 K A -2.4506
176 G A -1.7255
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 -1.2167
185 T A -0.7749
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, -1.2354 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 -1.2354 View CSV PDB
model_6 -1.3219 View CSV PDB
model_8 -1.3288 View CSV PDB
model_5 -1.3307 View CSV PDB
model_1 -1.3425 View CSV PDB
model_9 -1.3557 View CSV PDB
model_11 -1.3622 View CSV PDB
model_7 -1.3681 View CSV PDB
CABS_average -1.3727 View CSV PDB
model_10 -1.3882 View CSV PDB
model_3 -1.3886 View CSV PDB
model_2 -1.3918 View CSV PDB
model_4 -1.4206 View CSV PDB
model_0 -1.4736 View CSV PDB