Project name: L41A

Status: done

Started: 2026-02-28 03:06:43
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDIAIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDIAIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDIAIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDIAIVDAT
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                                                (00:04:30)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:33:21)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:33:22)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:33:23)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:33:23)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:33:24)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:33:25)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:33:26)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:33:27)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:33:27)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:33:28)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:33:29)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:33:30)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:33:31)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:33:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:33:36)
Show buried residues
Minimal score value
-3.3154
Maximal score value
0.0
Average score
-1.1967
Total score value
-221.3816
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 -0.3998
2 D A -1.4879
3 V A -1.7929
4 D A -2.8416
5 E A -2.6642
6 M A 0.0000
7 L A -2.0701
8 K A -2.3046
9 Q A 0.0000
10 V A 0.0000
11 E A -1.9496
12 I A -1.2079
13 L A 0.0000
14 R A -2.5074
15 R A -2.2357
16 L A -1.3541
17 G A -1.6765
18 A A -1.8214
19 K A -2.3284
20 Q A -1.4355
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.8700
25 S A 0.0000
26 D A -1.8101
27 D A -1.8930
28 W A -1.6934
29 R A -2.3136
30 I A -1.9878
31 L A 0.0000
32 Q A 0.0000
33 E A -3.3154
34 A A 0.0000
35 L A 0.0000
36 K A -3.3053
37 K A -3.2335
38 G A -2.1577
39 G A 0.0000
40 D A -1.8083
41 I A 0.0000
42 A A 0.0000
43 I A 0.0000
44 V A 0.0000
45 D A -1.2857
46 A A -1.3515
47 T A -1.3570
48 D A -1.6688
49 V A -0.3505
50 D A -1.9844
51 E A -2.1923
52 M A 0.0000
53 L A -1.1786
54 K A -1.9064
55 Q A 0.0000
56 V A 0.0000
57 E A -1.8620
58 I A -0.9953
59 L A 0.0000
60 R A -2.7448
61 R A -1.9438
62 L A -0.4271
63 G A -1.4266
64 A A -2.1130
65 K A -2.4096
66 Q A -1.5859
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.0921
71 S A 0.0000
72 D A -1.9997
73 D A -2.6281
74 W A 0.0000
75 R A -2.7711
76 I A -1.7640
77 L A 0.0000
78 Q A -2.0025
79 E A -1.8760
80 A A 0.0000
81 L A -1.9173
82 K A -2.7849
83 K A -2.1294
84 G A -2.0594
85 G A -1.8621
86 D A -1.4036
87 I A 0.0000
88 A A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A 0.0000
92 A A -1.0995
93 T A -1.4666
94 D A -1.9449
95 V A -0.2976
96 D A -2.0674
97 E A -2.5243
98 M A 0.0000
99 L A -1.3979
100 K A -2.4820
101 Q A 0.0000
102 V A 0.0000
103 E A -2.3972
104 I A -1.6046
105 L A 0.0000
106 R A -3.3143
107 R A -2.5533
108 L A -1.1510
109 G A -1.4912
110 A A -1.8302
111 K A -2.2692
112 Q A -1.3886
113 I A -0.7771
114 A A 0.0000
115 V A 0.0000
116 R A -0.6535
117 S A -1.1084
118 D A -1.6269
119 D A -2.1747
120 W A -1.6764
121 R A -2.3974
122 I A -1.3980
123 L A 0.0000
124 Q A -1.9055
125 E A -2.1603
126 A A 0.0000
127 L A -1.7580
128 K A -2.4218
129 K A -2.5807
130 G A -1.8332
131 G A -1.6206
132 D A -1.5557
133 I A 0.0000
134 A A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -0.8786
138 A A -0.8598
139 T A -1.2599
140 D A -1.8334
141 V A -0.2184
142 D A -1.8888
143 E A -2.0406
144 M A 0.0000
145 L A -1.1303
146 K A -1.7604
147 Q A 0.0000
148 V A 0.0000
149 E A -2.1830
150 I A -1.4414
151 L A 0.0000
152 R A -3.2901
153 R A -2.5858
154 L A -1.1163
155 G A -2.1354
156 A A 0.0000
157 K A -2.5904
158 Q A -1.9350
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -0.6975
163 S A -0.8040
164 D A -1.0111
165 D A -1.2517
166 W A -1.2382
167 R A -1.8800
168 I A -0.8709
169 L A 0.0000
170 Q A -1.4775
171 E A -1.5798
172 A A 0.0000
173 L A -1.9399
174 K A -2.8072
175 K A -2.7528
176 G A -2.2502
177 G A 0.0000
178 D A -1.9412
179 I A 0.0000
180 A A 0.0000
181 I A 0.0000
182 V A 0.0000
183 D A -0.7613
184 A A 0.0000
185 T A -0.5035
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, -1.1967 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_10 -1.1967 View CSV PDB
model_1 -1.2235 View CSV PDB
input -1.2429 View CSV PDB
model_11 -1.2753 View CSV PDB
model_0 -1.3514 View CSV PDB
model_6 -1.3521 View CSV PDB
CABS_average -1.3539 View CSV PDB
model_2 -1.3789 View CSV PDB
model_8 -1.379 View CSV PDB
model_3 -1.3854 View CSV PDB
model_9 -1.4017 View CSV PDB
model_5 -1.4177 View CSV PDB
model_7 -1.4354 View CSV PDB
model_4 -1.4496 View CSV PDB