Project name: I42V

Status: done

Started: 2026-03-04 14:45:51
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]                                                (00:00:01)
[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                                                (00:05:50)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:38:25)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:38:26)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:38:26)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:38:27)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:38:28)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:38:29)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:38:30)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:38:31)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:38:32)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:38:32)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:38:33)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:38:34)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:38:35)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:38:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:38:41)
Show buried residues
Minimal score value
-3.561
Maximal score value
0.0
Average score
-1.2978
Total score value
-240.0918
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 -0.1373
2 D A -1.4356
3 V A -1.6204
4 D A -2.7411
5 E A -2.9545
6 M A 0.0000
7 L A -1.7289
8 K A -2.5319
9 Q A -1.5364
10 V A -1.5642
11 E A -2.5523
12 I A -1.1656
13 L A 0.0000
14 R A -3.2443
15 R A -2.6373
16 L A -1.6309
17 G A -2.2633
18 A A -2.1019
19 K A -2.4374
20 Q A -1.5050
21 I A -0.9078
22 A A 0.0000
23 V A 0.0000
24 R A -0.6257
25 S A 0.0000
26 D A -0.9089
27 D A -0.6200
28 W A -0.4941
29 R A -0.8888
30 I A 0.0000
31 L A 0.0000
32 Q A -1.5007
33 E A -1.8603
34 A A -1.6995
35 L A 0.0000
36 K A -2.9602
37 K A -2.7354
38 G A -2.1366
39 G A -1.9120
40 D A -2.1038
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 -0.6922
47 T A -1.2094
48 D A -1.8918
49 V A -0.3588
50 D A -1.9543
51 E A -1.9949
52 M A 0.0000
53 L A -1.6479
54 K A -2.6069
55 Q A 0.0000
56 V A 0.0000
57 E A -2.6480
58 I A 0.0000
59 L A 0.0000
60 R A -3.5610
61 R A -2.8548
62 L A -1.7825
63 G A -1.6133
64 A A -1.9179
65 K A -2.1147
66 Q A -1.8092
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 -2.3466
73 D A -3.1165
74 W A -1.9663
75 R A -2.5130
76 I A -1.6604
77 L A 0.0000
78 Q A -1.7092
79 E A -1.8842
80 A A 0.0000
81 L A -1.7780
82 K A -2.3233
83 K A -2.4764
84 G A -2.0713
85 G A 0.0000
86 D A -1.8874
87 I A 0.0000
88 L A 0.0000
89 V A 0.0000
90 V A 0.0000
91 D A -1.0387
92 A A -1.0007
93 T A -1.1771
94 D A -1.3942
95 V A -1.2716
96 D A -2.7203
97 E A -3.3579
98 M A 0.0000
99 L A -1.9284
100 K A -2.9160
101 Q A 0.0000
102 V A 0.0000
103 E A -2.7323
104 I A -1.1972
105 L A 0.0000
106 R A -3.3526
107 R A -2.4709
108 L A -1.1191
109 G A -1.7226
110 A A -1.7526
111 K A -2.3168
112 Q A -1.6873
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -0.7398
117 S A 0.0000
118 D A -1.7760
119 D A -2.2654
120 W A 0.0000
121 R A -2.6283
122 I A 0.0000
123 L A 0.0000
124 Q A -2.1004
125 E A -2.1473
126 A A 0.0000
127 L A -1.9528
128 K A -2.7632
129 K A -2.6604
130 G A -2.0951
131 G A -1.8815
132 D A -1.6210
133 I A 0.0000
134 L A 0.0000
135 V A 0.0000
136 V A 0.0000
137 D A -1.3180
138 A A -1.3559
139 T A -1.6647
140 D A -2.4071
141 V A -1.7595
142 D A -2.5974
143 E A -2.6830
144 M A 0.0000
145 L A -1.6517
146 K A -2.4609
147 Q A 0.0000
148 V A 0.0000
149 E A -2.7574
150 I A -1.7825
151 L A 0.0000
152 R A -3.1918
153 R A -2.7051
154 L A -1.5368
155 G A -1.6168
156 A A -1.5198
157 K A -1.9862
158 Q A -1.1176
159 I A -0.7350
160 A A 0.0000
161 V A 0.0000
162 R A -1.1791
163 S A 0.0000
164 D A -2.9964
165 D A -3.2395
166 W A -2.2408
167 R A -2.6841
168 I A -2.1527
169 L A 0.0000
170 Q A -2.1080
171 E A -1.7346
172 A A 0.0000
173 L A 0.0000
174 K A -2.6054
175 K A -2.4549
176 G A -1.9734
177 G A -1.4527
178 D A -1.2059
179 I A 0.0000
180 L A 0.0000
181 V A 0.0000
182 V A 0.0000
183 D A -1.4835
184 A A 0.0000
185 T A -0.4138
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, -1.2978 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_11 -1.2978 View CSV PDB
model_5 -1.2993 View CSV PDB
model_7 -1.2998 View CSV PDB
model_9 -1.3097 View CSV PDB
model_0 -1.3133 View CSV PDB
model_2 -1.3279 View CSV PDB
CABS_average -1.3316 View CSV PDB
model_4 -1.3345 View CSV PDB
model_1 -1.3366 View CSV PDB
model_6 -1.3548 View CSV PDB
model_10 -1.3602 View CSV PDB
model_8 -1.3662 View CSV PDB
model_3 -1.379 View CSV PDB
input -1.4113 View CSV PDB