Project name: I40L

Status: done

Started: 2026-03-07 01:36:15
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDLLIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDLLIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDAT
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                                                (00:05:48)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:38:00)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:38:01)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:38:02)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:38:03)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:38:03)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:38:04)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:38:05)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:38:06)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:38:07)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:38:08)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:38:08)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:38:09)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:38:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:38:14)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:15)
Show buried residues
Minimal score value
-3.4672
Maximal score value
0.0
Average score
-1.186
Total score value
-219.4037
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 -1.3866
2 D A -2.0723
3 V A -1.7636
4 D A -2.6369
5 E A -2.3172
6 M A 0.0000
7 L A -2.0168
8 K A -2.2726
9 Q A 0.0000
10 V A 0.0000
11 E A -2.2761
12 I A -1.4880
13 L A 0.0000
14 R A -2.5304
15 R A -2.3047
16 L A -0.9530
17 G A -1.4192
18 A A 0.0000
19 K A -2.0365
20 Q A -1.3218
21 I 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 -2.1317
27 D A -1.7638
28 W A -1.4330
29 R A -1.9770
30 I A -1.4254
31 L A 0.0000
32 Q A -1.2468
33 E A -1.7412
34 A A 0.0000
35 L A -1.3655
36 K A -2.2425
37 K A -2.3573
38 G A -1.5247
39 G A 0.0000
40 D A -1.0983
41 L 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 -1.4084
47 T A -1.5370
48 D A -2.6966
49 V A -1.8132
50 D A -3.0710
51 E A -3.4672
52 M A 0.0000
53 L A -2.1988
54 K A -2.6864
55 Q A 0.0000
56 V A 0.0000
57 E A -1.9538
58 I A -1.2984
59 L A 0.0000
60 R A -2.9125
61 R A -2.1071
62 L A -0.6286
63 G A -1.4510
64 A A -1.7069
65 K A -2.1490
66 Q A -1.8010
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.6439
71 S A 0.0000
72 D A -2.4294
73 D A -1.6726
74 W A -1.4258
75 R A -2.1389
76 I A -1.0485
77 L A 0.0000
78 Q A -1.5896
79 E A -1.8750
80 A A 0.0000
81 L A -1.5522
82 K A -2.3606
83 K A -2.2911
84 G A -1.8384
85 G A 0.0000
86 D A -1.3686
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A 0.0000
92 A A -1.3590
93 T A -1.4803
94 D A -2.3868
95 V A -1.5252
96 D A -2.7616
97 E A -2.7379
98 M A 0.0000
99 L A -2.1419
100 K A -2.4380
101 Q A 0.0000
102 V A 0.0000
103 E A -2.6816
104 I A -1.7855
105 L A 0.0000
106 R A -2.4834
107 R A -2.3382
108 L A -0.8470
109 G A -1.2577
110 A A -1.4782
111 K A -2.0747
112 Q A -1.2728
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -0.9587
117 S A 0.0000
118 D A -2.4386
119 D A -1.8691
120 W A -1.4654
121 R A -2.0006
122 I A -1.1162
123 L A 0.0000
124 Q A -1.1547
125 E A -1.4452
126 A A 0.0000
127 L A -1.1496
128 K A -2.2273
129 K A -2.2901
130 G A -1.5844
131 G A 0.0000
132 D A 0.0000
133 L A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.3467
138 A A -1.7515
139 T A -1.7773
140 D A -2.4855
141 V A -2.0611
142 D A -3.0605
143 E A -3.2999
144 M A 0.0000
145 L A -2.1817
146 K A -2.4990
147 Q A 0.0000
148 V A 0.0000
149 E A -2.0303
150 I A -1.2188
151 L A 0.0000
152 R A -3.0335
153 R A -2.1831
154 L A -0.5645
155 G A -1.5840
156 A A 0.0000
157 K A -2.1738
158 Q A -1.6886
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.0246
163 S A 0.0000
164 D A -2.2147
165 D A -1.8855
166 W A -1.5172
167 R A -2.2294
168 I A -1.6464
169 L A 0.0000
170 Q A -1.3638
171 E A -1.9412
172 A A 0.0000
173 L A -1.5796
174 K A -2.3898
175 K A -2.5040
176 G A -1.9451
177 G A 0.0000
178 D A -1.2393
179 I A 0.0000
180 L A 0.0000
181 I A 0.0000
182 V A 0.0000
183 D A -1.0934
184 A A 0.0000
185 T A -0.9158
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, -1.186 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 -1.186 View CSV PDB
model_3 -1.3183 View CSV PDB
model_6 -1.3419 View CSV PDB
model_9 -1.3518 View CSV PDB
model_10 -1.3833 View CSV PDB
model_1 -1.3932 View CSV PDB
model_2 -1.4011 View CSV PDB
CABS_average -1.4019 View CSV PDB
model_5 -1.4077 View CSV PDB
model_4 -1.4235 View CSV PDB
model_0 -1.4414 View CSV PDB
model_8 -1.4425 View CSV PDB
model_7 -1.4455 View CSV PDB
model_11 -1.4722 View CSV PDB