Project name: I20A

Status: done

Started: 2026-02-27 20:50:22
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQAAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQAAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQAAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQAAVRSDDWRILQEALKKGGDILIVDAT
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                                                (00:06:13)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:49:51)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:49:52)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:49:53)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:49:54)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:49:55)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:49:57)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:49:58)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:49:59)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:50:00)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:50:01)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:50:02)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:50:03)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:50:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:50:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:50:13)
Show buried residues
Minimal score value
-3.2937
Maximal score value
0.0
Average score
-1.2284
Total score value
-227.2478
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 -1.2709
2 D A -2.1690
3 V A -1.6947
4 D A -2.6364
5 E A -2.9655
6 M A 0.0000
7 L A -1.9791
8 K A -2.2755
9 Q A 0.0000
10 V A 0.0000
11 E A -1.4538
12 I A -0.6166
13 L A 0.0000
14 R A -1.9878
15 R A -1.7658
16 L A -0.8030
17 G A -1.4429
18 A A 0.0000
19 K A -2.0229
20 Q A -1.3348
21 A 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 -2.5145
27 D A -1.8341
28 W A -1.5989
29 R A -2.0763
30 I A -1.4348
31 L A 0.0000
32 Q A -1.5604
33 E A -1.9346
34 A A 0.0000
35 L A -1.6783
36 K A -2.3259
37 K A -2.2660
38 G A -1.6513
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 0.0000
46 A A 0.0000
47 T A -1.7698
48 D A -2.5609
49 V A -1.9778
50 D A -3.0726
51 E A -3.2937
52 M A 0.0000
53 L A -2.1411
54 K A -2.4605
55 Q A 0.0000
56 V A 0.0000
57 E A -2.0258
58 I A -1.6679
59 L A 0.0000
60 R A -3.2526
61 R A -2.6927
62 L A -1.7062
63 G A -1.9225
64 A A -2.1545
65 K A -2.2036
66 Q A -1.4668
67 A A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.9103
71 S A 0.0000
72 D A -2.4312
73 D A -1.8802
74 W A -1.5876
75 R A -2.0984
76 I A -1.5844
77 L A 0.0000
78 Q A -1.6253
79 E A -2.0206
80 A A 0.0000
81 L A -1.7144
82 K A -2.2997
83 K A -2.2597
84 G A -1.7326
85 G A 0.0000
86 D A -1.1123
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -1.6299
92 A A 0.0000
93 T A -1.6580
94 D A -2.0675
95 V A -1.9425
96 D A -2.9748
97 E A -3.1700
98 M A 0.0000
99 L A -2.1484
100 K A -2.3805
101 Q A 0.0000
102 V A 0.0000
103 E A -2.0823
104 I A -1.6012
105 L A 0.0000
106 R A -3.2013
107 R A -2.6152
108 L A -1.5988
109 G A -2.0767
110 A A -2.2067
111 K A -2.2622
112 Q A -1.5323
113 A A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.0712
117 S A 0.0000
118 D A -2.5438
119 D A -2.1596
120 W A -1.7450
121 R A -2.1981
122 I A -1.6838
123 L A 0.0000
124 Q A -1.4557
125 E A -1.7854
126 A A 0.0000
127 L A -1.3915
128 K A -2.2045
129 K A -2.0722
130 G A -1.4629
131 G A -1.4557
132 D A -1.3231
133 I A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.5585
138 A A 0.0000
139 T A -1.7531
140 D A -2.3677
141 V A -2.0659
142 D A -2.9308
143 E A -3.0808
144 M A 0.0000
145 L A -2.1279
146 K A -2.4179
147 Q A 0.0000
148 V A 0.0000
149 E A -2.1168
150 I A -1.6146
151 L A 0.0000
152 R A -2.7777
153 R A -2.5174
154 L A -1.4576
155 G A -1.7422
156 A A -1.8543
157 K A -2.2169
158 Q A -1.5017
159 A A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.1115
163 S A 0.0000
164 D A -2.3621
165 D A -2.0795
166 W A -1.6748
167 R A -2.3790
168 I A 0.0000
169 L A 0.0000
170 Q A -1.3520
171 E A -1.9660
172 A A 0.0000
173 L A -1.7334
174 K A -2.1427
175 K A -1.9122
176 G A -1.5391
177 G A 0.0000
178 D A -1.3580
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 0.0000
185 T A -0.9154
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, -1.2284 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 -1.2284 View CSV PDB
model_3 -1.3372 View CSV PDB
model_0 -1.3386 View CSV PDB
model_10 -1.3514 View CSV PDB
model_9 -1.3629 View CSV PDB
model_6 -1.3841 View CSV PDB
model_4 -1.4192 View CSV PDB
CABS_average -1.4202 View CSV PDB
model_1 -1.4238 View CSV PDB
model_5 -1.4435 View CSV PDB
model_2 -1.4568 View CSV PDB
model_7 -1.4572 View CSV PDB
model_11 -1.5192 View CSV PDB
model_8 -1.5481 View CSV PDB