Project name: I42V

Status: done

Started: 2026-03-07 01:36:57
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILVVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILVVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILVVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILVVDAT
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                                                (00:05:09)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:37:03)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:37:04)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:37:04)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:37:05)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:37:06)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:37:07)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:37:07)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:37:08)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:37:09)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:37:10)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:37:11)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:37:12)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:37:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:37:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:37:17)
Show buried residues
Minimal score value
-3.6308
Maximal score value
0.0
Average score
-1.2145
Total score value
-224.6882
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 -0.6569
2 D A -1.9931
3 V A -1.4186
4 D A -3.0576
5 E A -2.9971
6 M A 0.0000
7 L A 0.0000
8 K A -2.8356
9 Q A 0.0000
10 V A 0.0000
11 E A -2.6777
12 I A -1.7993
13 L A 0.0000
14 R A -3.2439
15 R A -2.5272
16 L A -0.9642
17 G A -1.6022
18 A A -2.1362
19 K A -2.3025
20 Q A -1.6179
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -1.2349
25 S A 0.0000
26 D A -2.6718
27 D A -1.8493
28 W A -1.4283
29 R A -2.1843
30 I A -1.4801
31 L A 0.0000
32 Q A -1.6115
33 E A -2.3896
34 A A 0.0000
35 L A -1.6615
36 K A -2.4439
37 K A -2.4813
38 G A -2.1546
39 G A 0.0000
40 D A -1.3080
41 I A 0.0000
42 L A 0.0000
43 V A 0.0000
44 V A 0.0000
45 D A -1.5353
46 A A 0.0000
47 T A -1.5739
48 D A -2.2038
49 V A -1.8940
50 D A -2.9664
51 E A -3.3007
52 M A 0.0000
53 L A -2.1533
54 K A -2.4412
55 Q A 0.0000
56 V A 0.0000
57 E A -1.7673
58 I A -1.3144
59 L A 0.0000
60 R A -2.4585
61 R A -2.2119
62 L A -0.8316
63 G A -1.5276
64 A A 0.0000
65 K A -2.1165
66 Q A -1.4793
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A 0.0000
71 S A 0.0000
72 D A -2.4480
73 D A -1.7469
74 W A -1.4770
75 R A -2.0676
76 I A -1.3982
77 L A 0.0000
78 Q A -1.2135
79 E A -1.7405
80 A A 0.0000
81 L A -1.4634
82 K A -2.1503
83 K A -2.1884
84 G A -1.4848
85 G A 0.0000
86 D A -1.3586
87 I A 0.0000
88 L A 0.0000
89 V A 0.0000
90 V A 0.0000
91 D A -1.4450
92 A A 0.0000
93 T A -1.5007
94 D A -2.0198
95 V A -1.3845
96 D A -2.3966
97 E A -2.4279
98 M A 0.0000
99 L A -2.1240
100 K A -2.2769
101 Q A 0.0000
102 V A 0.0000
103 E A -2.6856
104 I A -1.6106
105 L A 0.0000
106 R A -2.2366
107 R A -2.1486
108 L A -0.7930
109 G A -1.1598
110 A A 0.0000
111 K A -1.9351
112 Q A -1.3660
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.0971
117 S A 0.0000
118 D A -2.5442
119 D A -1.9310
120 W A -1.7408
121 R A -2.1786
122 I A -1.5515
123 L A 0.0000
124 Q A -1.8705
125 E A -2.1396
126 A A 0.0000
127 L A -1.6934
128 K A -2.6489
129 K A -2.5970
130 G A -1.8237
131 G A -1.4112
132 D A 0.0000
133 I A 0.0000
134 L A 0.0000
135 V A 0.0000
136 V A 0.0000
137 D A -1.6366
138 A A -1.7029
139 T A -1.5616
140 D A -2.3846
141 V A -2.1368
142 D A -3.2187
143 E A -3.6308
144 M A 0.0000
145 L A -2.1594
146 K A -2.4690
147 Q A 0.0000
148 V A 0.0000
149 E A -1.9049
150 I A -1.3185
151 L A 0.0000
152 R A -2.8238
153 R A -2.5274
154 L A -1.6232
155 G A -1.7612
156 A A -1.8970
157 K A -2.1728
158 Q A -1.6015
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -0.8428
163 S A 0.0000
164 D A -0.7696
165 D A -1.1757
166 W A -1.1842
167 R A -1.8921
168 I A -1.6284
169 L A 0.0000
170 Q A -1.5284
171 E A -1.9053
172 A A 0.0000
173 L A -1.5711
174 K A -2.1542
175 K A -1.9015
176 G A -1.6315
177 G A -1.5587
178 D A -1.7037
179 I A 0.0000
180 L A 0.0000
181 V A 0.0000
182 V A 0.0000
183 D A 0.0000
184 A A -0.5165
185 T A -0.2136
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, -1.2145 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 -1.2145 View CSV PDB
model_10 -1.2155 View CSV PDB
model_6 -1.2205 View CSV PDB
model_11 -1.2693 View CSV PDB
model_2 -1.3064 View CSV PDB
CABS_average -1.358 View CSV PDB
model_1 -1.3734 View CSV PDB
model_4 -1.3866 View CSV PDB
model_0 -1.4055 View CSV PDB
model_3 -1.4068 View CSV PDB
model_8 -1.4122 View CSV PDB
model_9 -1.4207 View CSV PDB
model_7 -1.4239 View CSV PDB
model_5 -1.4554 View CSV PDB