Project name: I42V

Status: done

Started: 2026-02-27 20:55:42
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                                                (00:06:11)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:49:38)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:49:39)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:49:40)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:49:41)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:49:42)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:49:43)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:49:44)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:49:45)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:49:46)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:49:47)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:49:49)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:49:50)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:49:51)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:49:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:49:57)
Show buried residues
Minimal score value
-3.2122
Maximal score value
0.0
Average score
-1.1649
Total score value
-215.509
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 -1.2903
2 D A -2.4065
3 V A -1.6875
4 D A -2.7948
5 E A -3.1609
6 M A 0.0000
7 L A -2.3098
8 K A -2.4751
9 Q A 0.0000
10 V A 0.0000
11 E A -1.7753
12 I A -1.0471
13 L A 0.0000
14 R A -1.9503
15 R A -1.8709
16 L A -0.8088
17 G A -1.3270
18 A A 0.0000
19 K A -1.9038
20 Q A -1.1677
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.7951
25 S A 0.0000
26 D A -2.3143
27 D A -1.7501
28 W A -1.5530
29 R A -2.2015
30 I A -1.4361
31 L A 0.0000
32 Q A -1.7245
33 E A -2.2077
34 A A 0.0000
35 L A -1.7491
36 K A -2.4407
37 K A -2.3712
38 G A -1.3564
39 G A 0.0000
40 D A 0.0000
41 I A 0.0000
42 L A 0.0000
43 V A 0.0000
44 V A 0.0000
45 D A 0.0000
46 A A -1.5284
47 T A -1.5537
48 D A -2.5438
49 V A -1.7462
50 D A -3.0562
51 E A -3.2122
52 M A 0.0000
53 L A -2.4121
54 K A -2.7203
55 Q A 0.0000
56 V A 0.0000
57 E A -2.2807
58 I A -1.5835
59 L A 0.0000
60 R A -2.3257
61 R A -2.2259
62 L A -1.3285
63 G A -1.4960
64 A A 0.0000
65 K A -1.9249
66 Q A -1.1725
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -1.1081
71 S A 0.0000
72 D A -2.5989
73 D A -1.8891
74 W A -1.5890
75 R A -2.1340
76 I A -1.5122
77 L A 0.0000
78 Q A -1.6423
79 E A -2.0631
80 A A 0.0000
81 L A -1.7625
82 K A -2.5018
83 K A -2.5881
84 G A -1.7939
85 G A 0.0000
86 D A 0.0000
87 I A 0.0000
88 L A 0.0000
89 V A 0.0000
90 V A 0.0000
91 D A -1.3993
92 A A -1.4969
93 T A -1.4550
94 D A -2.2664
95 V A -1.7086
96 D A -2.7823
97 E A -2.8928
98 M A 0.0000
99 L A -2.1824
100 K A -2.3973
101 Q A 0.0000
102 V A 0.0000
103 E A -2.2332
104 I A -1.3799
105 L A 0.0000
106 R A -2.3264
107 R A -2.0657
108 L A -0.9505
109 G A -1.5451
110 A A 0.0000
111 K A -1.9123
112 Q A -1.1510
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -0.8741
117 S A 0.0000
118 D A -2.5538
119 D A -1.7655
120 W A -1.4751
121 R A -2.0035
122 I A -1.3981
123 L A 0.0000
124 Q A -1.4194
125 E A -1.8782
126 A A 0.0000
127 L A -1.6865
128 K A -2.4491
129 K A -2.3758
130 G A -1.7409
131 G A 0.0000
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 -1.8490
138 A A -1.8589
139 T A -1.7046
140 D A -2.1584
141 V A -1.8472
142 D A -2.8998
143 E A -3.0585
144 M A 0.0000
145 L A -2.3048
146 K A -2.5660
147 Q A 0.0000
148 V A 0.0000
149 E A -2.2181
150 I A -1.4279
151 L A 0.0000
152 R A -2.1382
153 R A -2.0957
154 L A -1.1825
155 G A -1.5902
156 A A 0.0000
157 K A -1.9418
158 Q A -1.1524
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.3046
163 S A 0.0000
164 D A -2.5899
165 D A -1.8626
166 W A -1.5142
167 R A -2.2510
168 I A 0.0000
169 L A 0.0000
170 Q A -1.2968
171 E A -1.7238
172 A A 0.0000
173 L A -1.3101
174 K A -2.2191
175 K A -2.0598
176 G A -1.4713
177 G A 0.0000
178 D A 0.0000
179 I A 0.0000
180 L A 0.0000
181 V A 0.0000
182 V A 0.0000
183 D A -1.1204
184 A A 0.0000
185 T A -0.8572
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, -1.1649 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 -1.1649 View CSV PDB
model_7 -1.3087 View CSV PDB
model_9 -1.3134 View CSV PDB
model_3 -1.3258 View CSV PDB
model_1 -1.327 View CSV PDB
model_11 -1.3406 View CSV PDB
model_6 -1.3569 View CSV PDB
model_2 -1.3652 View CSV PDB
CABS_average -1.3703 View CSV PDB
model_8 -1.377 View CSV PDB
model_10 -1.4026 View CSV PDB
model_0 -1.4037 View CSV PDB
model_4 -1.4578 View CSV PDB
model_5 -1.4642 View CSV PDB