Project name: I40L

Status: done

Started: 2026-03-04 14:44:16
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                                                (00:06:15)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:38:36)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:38:37)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:38:38)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:38:39)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:38:39)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:38:40)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:38:41)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:38:42)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:38:43)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:38:44)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:38:45)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:38:45)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:38:46)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:38:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:52)
Show buried residues
Minimal score value
-3.8195
Maximal score value
0.4014
Average score
-1.1853
Total score value
-219.2875
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 -1.0260
2 D A -1.8415
3 V A -1.2466
4 D A -2.3997
5 E A -1.9857
6 M A 0.0000
7 L A -1.8552
8 K A -2.4800
9 Q A 0.0000
10 V A 0.0000
11 E A -2.5552
12 I A -1.5706
13 L A 0.0000
14 R A -3.2713
15 R A -2.3689
16 L A -0.7716
17 G A -1.3333
18 A A -1.7910
19 K A -2.1036
20 Q A -1.4513
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.8705
25 S A 0.0000
26 D A -1.7757
27 D A -1.3587
28 W A -1.2300
29 R A -2.1124
30 I A -0.9652
31 L A 0.0000
32 Q A -1.3818
33 E A -1.7902
34 A A 0.0000
35 L A -1.2791
36 K A -2.2781
37 K A -2.3988
38 G A -1.5963
39 G A 0.0000
40 D A -1.1003
41 L A 0.0000
42 L A 0.0000
43 I A 0.0000
44 V A 0.0000
45 D A -1.2280
46 A A -1.3946
47 T A -1.6575
48 D A -2.7291
49 V A -1.8738
50 D A -2.9705
51 E A -3.0242
52 M A 0.0000
53 L A -2.0900
54 K A -2.5208
55 Q A -2.1394
56 V A 0.0000
57 E A -2.3387
58 I A -1.3964
59 L A 0.0000
60 R A -2.6467
61 R A -2.2245
62 L A -0.8632
63 G A -1.5751
64 A A -1.7314
65 K A -2.0095
66 Q A -1.3358
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.1680
71 S A -1.5063
72 D A -2.6876
73 D A -1.9024
74 W A -1.4062
75 R A -2.1079
76 I A -1.1717
77 L A 0.0000
78 Q A -1.2752
79 E A -1.6173
80 A A 0.0000
81 L A -1.2069
82 K A -2.2390
83 K A -2.2226
84 G A -1.6170
85 G A 0.0000
86 D A -1.3333
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -1.5106
92 A A 0.0000
93 T A -1.8427
94 D A -2.7265
95 V A -2.1163
96 D A -3.1644
97 E A -3.8195
98 M A 0.0000
99 L A -2.3644
100 K A -3.0829
101 Q A 0.0000
102 V A 0.0000
103 E A -2.8440
104 I A -1.7102
105 L A 0.0000
106 R A -3.3490
107 R A -2.5960
108 L A -0.8808
109 G A -1.6904
110 A A -1.5913
111 K A -2.2538
112 Q A -1.6185
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A 0.0000
117 S A 0.0000
118 D A -2.3729
119 D A -1.8281
120 W A -1.4349
121 R A -2.0196
122 I A -1.4852
123 L A 0.0000
124 Q A -0.9264
125 E A -1.2371
126 A A 0.0000
127 L A -0.8873
128 K A -1.8347
129 K A -1.9280
130 G A -1.3458
131 G A -1.2336
132 D A -1.3904
133 L A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.2651
138 A A 0.0000
139 T A -1.3523
140 D A -1.7411
141 V A -1.7895
142 D A -2.6124
143 E A -2.6426
144 M A 0.0000
145 L A -1.7477
146 K A -2.0264
147 Q A 0.0000
148 V A 0.0000
149 E A -1.5585
150 I A -0.7236
151 L A 0.0000
152 R A -1.7192
153 R A -1.4809
154 L A 0.4014
155 G A -0.7296
156 A A 0.0000
157 K A -2.0878
158 Q A -1.4095
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -0.9243
163 S A 0.0000
164 D A -2.0105
165 D A -1.7411
166 W A -1.6051
167 R A -2.3750
168 I A -1.7225
169 L A 0.0000
170 Q A -1.7008
171 E A -2.2093
172 A A 0.0000
173 L A -1.4966
174 K A -2.2502
175 K A -1.8137
176 G A -1.6343
177 G A 0.0000
178 D A -1.1783
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 -0.7664
185 T A -0.8901
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, -1.1853 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 -1.1853 View CSV PDB
model_3 -1.2835 View CSV PDB
model_11 -1.2851 View CSV PDB
model_9 -1.2856 View CSV PDB
model_0 -1.2974 View CSV PDB
model_8 -1.299 View CSV PDB
model_6 -1.3083 View CSV PDB
model_4 -1.3098 View CSV PDB
model_2 -1.3223 View CSV PDB
model_1 -1.325 View CSV PDB
CABS_average -1.328 View CSV PDB
model_7 -1.3487 View CSV PDB
model_5 -1.4333 View CSV PDB
model_10 -1.4384 View CSV PDB