Project name: I20A_X2

Status: done

Started: 2026-02-27 20:50:57
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQAAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQAAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDAT
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:07:04)
[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                                         (00:48:14)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:48:15)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:48:17)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:48:18)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:48:19)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:48:20)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:48:21)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:48:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:48:29)
Show buried residues
Minimal score value
-3.497
Maximal score value
0.0
Average score
-1.2246
Total score value
-226.5598
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 -0.9142
2 D A -1.9158
3 V A -1.5206
4 D A -2.5563
5 E A -2.2191
6 M A 0.0000
7 L A -1.8029
8 K A -1.9710
9 Q A 0.0000
10 V A 0.0000
11 E A -1.9460
12 I A -1.7756
13 L A 0.0000
14 R A -3.2991
15 R A -2.7465
16 L A -1.6836
17 G A -1.9271
18 A A -1.9673
19 K A -2.2167
20 Q A -1.5485
21 A A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.7813
25 S A 0.0000
26 D A -1.9792
27 D A -1.5509
28 W A -1.4289
29 R A -2.0008
30 I A -1.4235
31 L A 0.0000
32 Q A -1.5106
33 E A -1.9554
34 A A 0.0000
35 L A -1.6484
36 K A -2.2065
37 K A -2.0246
38 G A -1.6334
39 G A 0.0000
40 D A -1.4514
41 I A 0.0000
42 L A 0.0000
43 I A 0.0000
44 V A 0.0000
45 D A 0.0000
46 A A -1.3790
47 T A -1.4009
48 D A -2.3414
49 V A -1.6722
50 D A -2.9427
51 E A -2.9491
52 M A 0.0000
53 L A -2.3287
54 K A -2.5666
55 Q A 0.0000
56 V A 0.0000
57 E A -2.3691
58 I A -1.4848
59 L A 0.0000
60 R A -2.2672
61 R A -2.1826
62 L A -1.3125
63 G A -1.6487
64 A A 0.0000
65 K A -1.9959
66 Q A -1.3696
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.9186
71 S A 0.0000
72 D A -2.4336
73 D A -1.8767
74 W A -1.6175
75 R A -2.1628
76 I A -1.5209
77 L A 0.0000
78 Q A -1.6865
79 E A -2.1240
80 A A 0.0000
81 L A -1.7392
82 K A -2.5801
83 K A -2.5922
84 G A -1.5816
85 G A 0.0000
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 -1.4665
92 A A -1.6667
93 T A -1.6754
94 D A -2.1159
95 V A -1.9389
96 D A -3.0028
97 E A -3.2303
98 M A 0.0000
99 L A -2.1830
100 K A -2.4665
101 Q A 0.0000
102 V A 0.0000
103 E A -1.9585
104 I A -1.6133
105 L A 0.0000
106 R A -3.2813
107 R A -2.6712
108 L A -1.6940
109 G A -2.0767
110 A A -2.1175
111 K A -2.2185
112 Q A -1.5871
113 A A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.1177
117 S A 0.0000
118 D A -2.4949
119 D A -1.9292
120 W A -1.5205
121 R A -2.0288
122 I A -1.5390
123 L A 0.0000
124 Q A -1.3311
125 E A -1.7967
126 A A 0.0000
127 L A -1.6710
128 K A -2.1628
129 K A -2.2168
130 G A -1.7478
131 G A 0.0000
132 D A -1.5947
133 I A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.4278
138 A A -1.6434
139 T A -1.6058
140 D A -1.9701
141 V A -1.8855
142 D A -3.0554
143 E A -3.4970
144 M A 0.0000
145 L A -2.2746
146 K A -2.5513
147 Q A 0.0000
148 V A 0.0000
149 E A -1.6677
150 I A -1.1769
151 L A 0.0000
152 R A -1.8720
153 R A -1.8521
154 L A -0.9147
155 G A -1.3628
156 A A 0.0000
157 K A -2.0849
158 Q A -1.6115
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.0298
163 S A 0.0000
164 D A -2.2657
165 D A -1.9039
166 W A -1.6565
167 R A -2.1660
168 I A -1.6012
169 L A 0.0000
170 Q A -1.4834
171 E A -1.7584
172 A A 0.0000
173 L A -1.3129
174 K A -2.1856
175 K A -1.8624
176 G A -1.1875
177 G A -1.1422
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 -1.0231
184 A A 0.0000
185 T A -0.7627
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, -1.2246 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 -1.2246 View CSV PDB
model_11 -1.2917 View CSV PDB
model_1 -1.3358 View CSV PDB
model_8 -1.3549 View CSV PDB
model_4 -1.3608 View CSV PDB
model_9 -1.3807 View CSV PDB
CABS_average -1.3971 View CSV PDB
model_0 -1.4099 View CSV PDB
model_6 -1.4264 View CSV PDB
model_2 -1.4289 View CSV PDB
model_7 -1.4297 View CSV PDB
model_10 -1.4456 View CSV PDB
model_5 -1.4484 View CSV PDB
model_3 -1.4523 View CSV PDB