Project name: I42V_X2

Status: done

Started: 2026-02-27 20:56:20
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILVVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILVVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDILIVDAT
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:06:17)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:51:29)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:51:30)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:51:32)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:51:33)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:51:34)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:51:35)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:51:36)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:51:37)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:51:38)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:51:39)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:51:40)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:51:41)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:51:42)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:51:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:51:49)
Show buried residues
Minimal score value
-3.8376
Maximal score value
0.5089
Average score
-1.1964
Total score value
-221.3265
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 -0.1217
2 D A -2.1198
3 V A -1.7974
4 D A -3.3438
5 E A -3.8376
6 M A 0.0000
7 L A -2.6337
8 K A -3.1646
9 Q A 0.0000
10 V A 0.0000
11 E A -2.5044
12 I A -1.1878
13 L A 0.0000
14 R A -2.3368
15 R A -1.8952
16 L A -0.4891
17 G A -0.7547
18 A A -1.3971
19 K A -1.9211
20 Q A -1.3808
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 -0.9324
27 D A -1.5271
28 W A 0.0000
29 R A -2.0519
30 I A -1.5486
31 L A 0.0000
32 Q A -1.5689
33 E A -2.2307
34 A A 0.0000
35 L A 0.0000
36 K A -2.6780
37 K A -2.8636
38 G A -2.1906
39 G A -1.8347
40 D A -1.4319
41 I A 0.0000
42 L A 0.0000
43 V A 0.0000
44 V A 0.0000
45 D A -0.7264
46 A A -0.6310
47 T A -1.3083
48 D A -2.1882
49 V A -0.9411
50 D A -2.6671
51 E A -2.5918
52 M A 0.0000
53 L A -1.7939
54 K A -2.2604
55 Q A -1.4979
56 V A 0.0000
57 E A -0.8541
58 I A 0.5089
59 L A 0.0000
60 R A -1.5911
61 R A -1.6305
62 L A -0.3710
63 G A -1.2394
64 A A 0.0000
65 K A -2.3261
66 Q A -1.4164
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.9908
71 S A -1.4531
72 D A -2.7544
73 D A -2.3462
74 W A -1.4407
75 R A -2.3520
76 I A -1.3155
77 L A 0.0000
78 Q A -1.8993
79 E A -2.1111
80 A A 0.0000
81 L A -1.9838
82 K A -2.3370
83 K A -1.9708
84 G A -1.5669
85 G A -1.4278
86 D A -1.3663
87 I A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -1.4635
92 A A -1.5423
93 T A -1.7486
94 D A -2.3674
95 V A -1.6333
96 D A -2.5877
97 E A -2.5898
98 M A 0.0000
99 L A -1.7460
100 K A -1.8991
101 Q A 0.0000
102 V A 0.0000
103 E A -1.6176
104 I A -0.6414
105 L A 0.0000
106 R A -2.8971
107 R A -2.4451
108 L A -1.6957
109 G A -1.8953
110 A A -2.1258
111 K A -2.3363
112 Q A 0.0000
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 -2.3615
119 D A -2.0630
120 W A 0.0000
121 R A -2.5834
122 I A -1.9866
123 L A 0.0000
124 Q A -2.1854
125 E A -2.3429
126 A A 0.0000
127 L A -2.2010
128 K A -2.6948
129 K A -2.2351
130 G A -2.1345
131 G A 0.0000
132 D A -1.9612
133 I A 0.0000
134 L A 0.0000
135 V A 0.0000
136 V A 0.0000
137 D A -1.4474
138 A A -1.4193
139 T A -1.5786
140 D A -2.3387
141 V A -1.5050
142 D A -2.5130
143 E A -2.5567
144 M A 0.0000
145 L A -2.0962
146 K A -2.8764
147 Q A 0.0000
148 V A 0.0000
149 E A -3.0797
150 I A -1.9351
151 L A 0.0000
152 R A -3.0825
153 R A -2.5441
154 L A -1.6093
155 G A -1.9290
156 A A 0.0000
157 K A -2.3332
158 Q A -1.7338
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -0.8812
163 S A 0.0000
164 D A -2.6737
165 D A -2.4207
166 W A -1.5410
167 R A -2.2004
168 I A 0.0000
169 L A 0.0000
170 Q A -1.7383
171 E A -1.8546
172 A A 0.0000
173 L A -1.5179
174 K A -2.0042
175 K A -2.1049
176 G A -1.6164
177 G A 0.0000
178 D A -1.2675
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 0.0000
185 T A -0.3608
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, -1.1964 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_4 -1.1964 View CSV PDB
input -1.2133 View CSV PDB
model_1 -1.2583 View CSV PDB
model_3 -1.2701 View CSV PDB
model_8 -1.2879 View CSV PDB
model_5 -1.2886 View CSV PDB
model_9 -1.2971 View CSV PDB
model_2 -1.2989 View CSV PDB
CABS_average -1.3048 View CSV PDB
model_11 -1.3103 View CSV PDB
model_0 -1.3145 View CSV PDB
model_7 -1.3639 View CSV PDB
model_6 -1.3686 View CSV PDB
model_10 -1.4036 View CSV PDB