Project name: I40L

Status: done

Started: 2026-02-27 20:53:55
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDLLIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDLLIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDLLIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDLLIVDAT
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                                          (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:05:56)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:47:48)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:47:49)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:47:50)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:47:52)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:47:53)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:47:54)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:47:55)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:47:56)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:47:57)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:47:58)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:47:59)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:48:00)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:48:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:48:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:48:09)
Show buried residues
Minimal score value
-3.7689
Maximal score value
0.2653
Average score
-1.1946
Total score value
-221.0101
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 0.2653
2 D A -1.0829
3 V A -0.9500
4 D A -2.6872
5 E A -3.1095
6 M A 0.0000
7 L A -1.9626
8 K A -2.9731
9 Q A -2.7228
10 V A 0.0000
11 E A -2.1995
12 I A -1.3928
13 L A 0.0000
14 R A -3.1082
15 R A -2.4161
16 L A -1.2246
17 G A -1.6568
18 A A -1.9971
19 K A -2.3447
20 Q A -1.6236
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 -2.0313
27 D A -2.8125
28 W A 0.0000
29 R A -2.7003
30 I A 0.0000
31 L A 0.0000
32 Q A -1.9971
33 E A -2.0136
34 A A 0.0000
35 L A -1.3928
36 K A -1.9799
37 K A -1.7505
38 G A -1.4381
39 G A -1.3059
40 D A 0.0000
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 -1.2449
47 T A -1.5896
48 D A -2.1666
49 V A -1.3875
50 D A -2.3427
51 E A -2.2564
52 M A 0.0000
53 L A -1.3797
54 K A -1.7918
55 Q A 0.0000
56 V A 0.0000
57 E A -1.6730
58 I A -0.8658
59 L A 0.0000
60 R A -2.7086
61 R A -2.0206
62 L A -0.3543
63 G A -0.9635
64 A A -1.4669
65 K A -1.2060
66 Q A -1.3241
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.0147
71 S A 0.0000
72 D A -2.5885
73 D A -2.3740
74 W A 0.0000
75 R A -2.3340
76 I A -1.7047
77 L A 0.0000
78 Q A -2.0036
79 E A -2.4062
80 A A 0.0000
81 L A 0.0000
82 K A -2.6804
83 K A -2.3687
84 G A -2.1026
85 G A -1.5913
86 D A -1.2099
87 L A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -1.4380
92 A A -1.1420
93 T A -1.2145
94 D A -1.0744
95 V A -0.3408
96 D A -1.7306
97 E A -2.0161
98 M A 0.0000
99 L A -1.0076
100 K A -2.0148
101 Q A 0.0000
102 V A 0.0000
103 E A -1.5387
104 I A -0.7168
105 L A 0.0000
106 R A -2.3194
107 R A -2.0649
108 L A -0.7867
109 G A -1.6139
110 A A -1.7433
111 K A -2.2917
112 Q A -1.5415
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -0.9799
117 S A -1.4595
118 D A -2.5184
119 D A -2.1874
120 W A -1.8565
121 R A -2.4419
122 I A -1.8268
123 L A 0.0000
124 Q A -2.2460
125 E A -2.7337
126 A A 0.0000
127 L A -2.2517
128 K A -2.7684
129 K A -2.2580
130 G A -2.1774
131 G A 0.0000
132 D A -1.7287
133 L A 0.0000
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.7019
138 A A -1.8784
139 T A -1.7326
140 D A -2.2489
141 V A -1.2551
142 D A -2.4501
143 E A -2.6291
144 M A 0.0000
145 L A -1.8194
146 K A -2.6539
147 Q A 0.0000
148 V A 0.0000
149 E A -3.3473
150 I A -1.9852
151 L A 0.0000
152 R A -3.7689
153 R A -2.9687
154 L A -1.8900
155 G A -2.1187
156 A A -2.0752
157 K A -2.3114
158 Q A 0.0000
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.2106
163 S A 0.0000
164 D A -2.1634
165 D A -2.4475
166 W A 0.0000
167 R A -2.2529
168 I A -1.5575
169 L A 0.0000
170 Q A -1.6834
171 E A -1.3584
172 A A 0.0000
173 L A -1.7333
174 K A -2.3020
175 K A -2.3209
176 G A -1.8759
177 G A 0.0000
178 D A -1.2842
179 L 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 -0.2265
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, -1.1946 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_7 -1.1946 View CSV PDB
input -1.2181 View CSV PDB
model_1 -1.2708 View CSV PDB
model_6 -1.318 View CSV PDB
model_0 -1.318 View CSV PDB
model_8 -1.3309 View CSV PDB
CABS_average -1.343 View CSV PDB
model_5 -1.3466 View CSV PDB
model_3 -1.3493 View CSV PDB
model_9 -1.3556 View CSV PDB
model_10 -1.3752 View CSV PDB
model_2 -1.385 View CSV PDB
model_11 -1.4338 View CSV PDB
model_4 -1.4375 View CSV PDB