Project name: I40A

Status: done

Started: 2026-02-27 20:52:55
Chain sequence(s) A: MDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDALIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDALIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDALIVDATDVDEMLKQVEILRRLGAKQIAVRSDDWRILQEALKKGGDALIVDAT
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                                          (00:00:02)
[INFO]       CABS:     Running CABS flex simulation                                                (00:04:54)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:46:29)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:46:30)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:46:31)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:46:32)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:46:33)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:46:35)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:46:36)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:46:37)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:46:38)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:46:39)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:46:41)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:46:42)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:46:43)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:46:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:46:51)
Show buried residues
Minimal score value
-3.2585
Maximal score value
0.0
Average score
-1.2228
Total score value
-226.2182
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 -1.3999
2 D A -2.5463
3 V A -1.7131
4 D A -2.8528
5 E A -3.2585
6 M A 0.0000
7 L A -2.3643
8 K A -2.6648
9 Q A 0.0000
10 V A 0.0000
11 E A -2.1573
12 I A -1.3321
13 L A 0.0000
14 R A -2.2230
15 R A -2.0338
16 L A -1.0531
17 G A -1.5995
18 A A 0.0000
19 K A -2.1795
20 Q A -1.7299
21 I A 0.0000
22 A A 0.0000
23 V A 0.0000
24 R A -0.5231
25 S A 0.0000
26 D A -2.0627
27 D A -1.5935
28 W A -1.4764
29 R A -2.1462
30 I A -1.3024
31 L A 0.0000
32 Q A -1.7686
33 E A -2.0769
34 A A 0.0000
35 L A -1.7582
36 K A -2.4793
37 K A -2.6357
38 G A -1.6556
39 G A 0.0000
40 D A 0.0000
41 A 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 -1.3792
47 T A -1.4120
48 D A -2.3205
49 V A -1.8234
50 D A -2.9281
51 E A -2.9656
52 M A 0.0000
53 L A -2.2233
54 K A -2.5552
55 Q A 0.0000
56 V A 0.0000
57 E A -2.3470
58 I A -1.8838
59 L A 0.0000
60 R A -3.2365
61 R A -2.7311
62 L A -1.7609
63 G A -1.8918
64 A A -2.0327
65 K A -2.1850
66 Q A -1.5854
67 I A 0.0000
68 A A 0.0000
69 V A 0.0000
70 R A -0.9675
71 S A 0.0000
72 D A -2.4538
73 D A -1.8996
74 W A -1.6983
75 R A -2.0885
76 I A -1.5082
77 L A 0.0000
78 Q A -1.6330
79 E A -1.9488
80 A A 0.0000
81 L A -1.6767
82 K A -2.2884
83 K A -2.2041
84 G A -1.6932
85 G A 0.0000
86 D A -1.5418
87 A A 0.0000
88 L A 0.0000
89 I A 0.0000
90 V A 0.0000
91 D A -1.6170
92 A A -1.6838
93 T A -1.6330
94 D A -2.1436
95 V A -1.8714
96 D A -2.9327
97 E A -3.2025
98 M A 0.0000
99 L A -2.1320
100 K A -2.3910
101 Q A 0.0000
102 V A 0.0000
103 E A -1.5967
104 I A -1.0408
105 L A 0.0000
106 R A -1.9038
107 R A -1.8295
108 L A -0.7725
109 G A -1.5259
110 A A 0.0000
111 K A -2.0735
112 Q A -1.4877
113 I A 0.0000
114 A A 0.0000
115 V A 0.0000
116 R A -1.0969
117 S A 0.0000
118 D A -2.5409
119 D A -1.9567
120 W A -1.6567
121 R A -2.2447
122 I A 0.0000
123 L A 0.0000
124 Q A -1.1575
125 E A -1.5135
126 A A 0.0000
127 L A -1.2961
128 K A -2.1336
129 K A -1.9312
130 G A -1.3047
131 G A 0.0000
132 D A -1.0722
133 A A -0.7377
134 L A 0.0000
135 I A 0.0000
136 V A 0.0000
137 D A -1.6084
138 A A -1.7010
139 T A -1.6677
140 D A -2.1727
141 V A -1.9990
142 D A -2.9644
143 E A -3.1054
144 M A 0.0000
145 L A -2.4002
146 K A -2.5735
147 Q A 0.0000
148 V A 0.0000
149 E A -1.9507
150 I A -1.1568
151 L A 0.0000
152 R A -2.3041
153 R A -1.8830
154 L A -0.5971
155 G A -1.2551
156 A A 0.0000
157 K A -2.0411
158 Q A -1.4884
159 I A 0.0000
160 A A 0.0000
161 V A 0.0000
162 R A -1.0204
163 S A 0.0000
164 D A -2.5825
165 D A -2.0368
166 W A -1.7547
167 R A -2.3513
168 I A 0.0000
169 L A 0.0000
170 Q A -1.8166
171 E A -2.4477
172 A A 0.0000
173 L A -2.2051
174 K A -2.8487
175 K A -3.1954
176 G A -1.9591
177 G A 0.0000
178 D A -1.5027
179 A A -0.8795
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 -0.8194
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, -1.2228 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 -1.2228 View CSV PDB
model_2 -1.3576 View CSV PDB
model_5 -1.3689 View CSV PDB
model_6 -1.401 View CSV PDB
model_7 -1.4148 View CSV PDB
model_11 -1.4151 View CSV PDB
model_3 -1.4172 View CSV PDB
CABS_average -1.4227 View CSV PDB
model_4 -1.4281 View CSV PDB
model_0 -1.4346 View CSV PDB
model_8 -1.4552 View CSV PDB
model_10 -1.4575 View CSV PDB
model_9 -1.4596 View CSV PDB
model_1 -1.4628 View CSV PDB