Project name: I20S

Status: done

Started: 2026-02-27 20:51:31
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQSAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQSAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQSAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQSAVRSDDWRILQEALKKGGDILIVDAT
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                                                (00:06:23)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:48:36)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:48:38)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:48:39)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:48:40)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:48:41)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:48:42)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:48:43)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:48:44)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:48:46)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:48:47)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:48:48)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:48:49)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:48:50)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:48:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:48:58)
Show buried residues
Minimal score value
-3.4302
Maximal score value
0.0
Average score
-1.1881
Total score value
-219.7956
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 -0.7062
2 D A -2.1114
3 V A -1.6044
4 D A -3.0339
5 E A -3.0838
6 M A 0.0000
7 L A -2.4129
8 K A -2.6066
9 Q A 0.0000
10 V A 0.0000
11 E A -1.7592
12 I A -0.8137
13 L A 0.0000
14 R A -2.1341
15 R A -1.8480
16 L A -0.8313
17 G A -1.3076
18 A A 0.0000
19 K A -1.9319
20 Q A -1.2040
21 S A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.6225
25 S A 0.0000
26 D A -1.6851
27 D A -1.4339
28 W A -1.4123
29 R A -2.0896
30 I A -1.2792
31 L A 0.0000
32 Q A -1.7561
33 E A -2.2767
34 A A 0.0000
35 L A -1.7565
36 K A -2.5045
37 K A -2.4524
38 G A -1.4912
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 V A 0.0000
45 D A -1.0213
46 A A -1.3402
47 T A -1.3104
48 D A -2.3278
49 V A -1.9091
50 D A -2.9478
51 E A -2.9452
52 M A 0.0000
53 L A -2.2641
54 K A -2.5264
55 Q A 0.0000
56 V A 0.0000
57 E A -2.5378
58 I A -1.9108
59 L A 0.0000
60 R A -3.4302
61 R A -2.8297
62 L A -1.7854
63 G A -1.9097
64 A A -2.0547
65 K A -2.1388
66 Q A -1.4495
67 S A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A 0.0000
71 S A 0.0000
72 D A -2.3847
73 D A -1.7838
74 W A -1.5838
75 R A -2.0626
76 I A -1.4617
77 L A 0.0000
78 Q A -1.5937
79 E A -2.0771
80 A A 0.0000
81 L A -1.7227
82 K A -2.3371
83 K A -2.4510
84 G A -1.8116
85 G A 0.0000
86 D A -1.4056
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -1.4940
92 A A -1.6899
93 T A -1.6329
94 D A -1.9054
95 V A -1.9047
96 D A -2.9341
97 E A -3.1162
98 M A 0.0000
99 L A -2.2248
100 K A -2.4663
101 Q A 0.0000
102 V A 0.0000
103 E A -1.7392
104 I A -1.2321
105 L A 0.0000
106 R A -2.0666
107 R A -2.0509
108 L A -1.2339
109 G A -1.6854
110 A A 0.0000
111 K A -2.0406
112 Q A -1.2883
113 S A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.1071
117 S A 0.0000
118 D A -2.6498
119 D A -2.0229
120 W A -1.6948
121 R A -2.2233
122 I A -1.6803
123 L A 0.0000
124 Q A -1.5703
125 E A -1.8399
126 A A 0.0000
127 L A -1.3760
128 K A -2.2624
129 K A -1.9572
130 G A -1.4714
131 G A -1.1935
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 -1.6728
138 A A 0.0000
139 T A -1.6775
140 D A -2.3631
141 V A -2.0912
142 D A -3.1047
143 E A -3.4198
144 M A 0.0000
145 L A -2.4838
146 K A -2.7614
147 Q A 0.0000
148 V A 0.0000
149 E A -2.4031
150 I A -1.5884
151 L A 0.0000
152 R A -2.3058
153 R A -2.2065
154 L A -1.2613
155 G A -1.4907
156 A A 0.0000
157 K A -1.9551
158 Q A -1.1872
159 S A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.0348
163 S A 0.0000
164 D A -1.6170
165 D A -1.5881
166 W A -1.4193
167 R A -2.3430
168 I A 0.0000
169 L A 0.0000
170 Q A -1.5189
171 E A -1.9234
172 A A 0.0000
173 L A -1.4603
174 K A -2.3729
175 K A -2.2840
176 G A -1.6149
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 -0.9173
184 A A 0.0000
185 T A -0.5118
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, -1.1881 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 -1.1881 View CSV PDB
model_7 -1.2789 View CSV PDB
model_9 -1.2963 View CSV PDB
model_1 -1.3412 View CSV PDB
model_0 -1.3453 View CSV PDB
model_4 -1.3539 View CSV PDB
CABS_average -1.3674 View CSV PDB
model_10 -1.376 View CSV PDB
model_11 -1.3936 View CSV PDB
model_2 -1.3954 View CSV PDB
model_5 -1.3982 View CSV PDB
model_6 -1.4033 View CSV PDB
model_8 -1.4097 View CSV PDB
model_3 -1.417 View CSV PDB