Project name: I20S_X2

Status: done

Started: 2026-02-27 20:52:14
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQSAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQSAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDAT
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                                                (00:06:31)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:50:17)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:50:18)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:50:19)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:50:21)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:50:22)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:50:23)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:50:25)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:50:26)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:50:27)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:50:28)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:50:29)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:50:30)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:50:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:50:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:50:39)
Show buried residues
Minimal score value
-3.6417
Maximal score value
0.0
Average score
-1.2091
Total score value
-223.6886
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 -0.6221
2 D A -1.8145
3 V A -1.5517
4 D A -2.5794
5 E A -2.3359
6 M A 0.0000
7 L A -1.9501
8 K A -2.5645
9 Q A 0.0000
10 V A 0.0000
11 E A -2.0051
12 I A -1.6233
13 L A 0.0000
14 R A -2.7592
15 R A -2.3392
16 L A -1.5056
17 G A -2.0327
18 A A -2.1071
19 K A -2.2251
20 Q A -1.6513
21 S A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A 0.0000
25 S A 0.0000
26 D A -2.7540
27 D A -2.3590
28 W A -1.7554
29 R A -2.3847
30 I A 0.0000
31 L A 0.0000
32 Q A -1.6832
33 E A -2.2242
34 A A 0.0000
35 L A 0.0000
36 K A -2.1402
37 K A -1.9571
38 G A -1.6004
39 G A -1.5826
40 D A -1.4140
41 I A 0.0000
42 L A 0.0000
43 I A 0.0000
44 V A 0.0000
45 D A -1.5319
46 A A 0.0000
47 T A -1.6472
48 D A -2.2542
49 V A -1.9184
50 D A -3.1392
51 E A -3.6417
52 M A 0.0000
53 L A -2.2014
54 K A -2.8092
55 Q A 0.0000
56 V A 0.0000
57 E A -2.2581
58 I A -0.9976
59 L A 0.0000
60 R A -2.1452
61 R A -1.7613
62 L A -0.2686
63 G A -1.2659
64 A A -1.6494
65 K A -2.0543
66 Q A 0.0000
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.8737
71 S A 0.0000
72 D A -1.6123
73 D A -1.3622
74 W A -1.1290
75 R A -2.0953
76 I A 0.0000
77 L A 0.0000
78 Q A -1.6536
79 E A -2.3194
80 A A 0.0000
81 L A -1.9273
82 K A -2.4645
83 K A -2.1505
84 G A -1.6227
85 G A -1.6675
86 D A -1.8569
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -0.7557
92 A A -1.0203
93 T A -1.1713
94 D A -1.7075
95 V A -1.0018
96 D A -2.3211
97 E A -2.3373
98 M A 0.0000
99 L A -1.6674
100 K A -2.5043
101 Q A 0.0000
102 V A 0.0000
103 E A -2.4670
104 I A -1.3994
105 L A 0.0000
106 R A -3.3596
107 R A -2.3778
108 L A -0.9544
109 G A -2.0685
110 A A 0.0000
111 K A -2.4154
112 Q A -1.8024
113 S A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -0.7481
117 S A 0.0000
118 D A -2.1325
119 D A -2.3284
120 W A -1.8702
121 R A -2.2390
122 I A -1.4133
123 L A 0.0000
124 Q A -1.5807
125 E A -1.8469
126 A A 0.0000
127 L A -1.6635
128 K A -2.1604
129 K A -1.8581
130 G A -1.8426
131 G A -1.8175
132 D A -1.6074
133 I A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.2430
138 A A -1.2018
139 T A -1.5811
140 D A -2.3706
141 V A -1.7140
142 D A -2.5141
143 E A -2.4629
144 M A 0.0000
145 L A -1.2672
146 K A -2.0430
147 Q A 0.0000
148 V A 0.0000
149 E A -1.3722
150 I A -0.5791
151 L A 0.0000
152 R A -1.8680
153 R A -1.8465
154 L A -0.6447
155 G A -1.2265
156 A A 0.0000
157 K A -2.1001
158 Q A -1.4379
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -0.8232
163 S A 0.0000
164 D A -2.2052
165 D A -2.8176
166 W A -2.4307
167 R A -2.8897
168 I A 0.0000
169 L A 0.0000
170 Q A -2.2729
171 E A -2.2988
172 A A 0.0000
173 L A -2.2795
174 K A -3.0388
175 K A -2.7531
176 G A -2.1184
177 G A -1.7084
178 D A -1.3285
179 I A 0.0000
180 L A 0.0000
181 I A 0.0000
182 V A 0.0000
183 D A -1.1868
184 A A -0.9513
185 T A -0.8731
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, -1.2091 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
model_11 -1.2091 View CSV PDB
input -1.2422 View CSV PDB
model_4 -1.2701 View CSV PDB
model_6 -1.3095 View CSV PDB
model_0 -1.3129 View CSV PDB
model_2 -1.3168 View CSV PDB
CABS_average -1.3307 View CSV PDB
model_1 -1.3319 View CSV PDB
model_5 -1.3403 View CSV PDB
model_3 -1.3449 View CSV PDB
model_7 -1.3632 View CSV PDB
model_8 -1.3668 View CSV PDB
model_9 -1.3738 View CSV PDB
model_10 -1.4295 View CSV PDB