Project name: aeb2ab99d454171

Status: done

Started: 2026-05-28 17:50:41
Chain sequence(s) A: MAEGEITTLPALPEDGGSGAFPPGHFKDPKRLYCKNGGFFLRIHPDGRVDGVREKSDPHIKLQLQAEERGVVSIKGVSANRYLAMKEDGRLLASKSVTDECFFFERLESNNYNTYRSRKYTSWYVALKRTGQYKLGSKTGPGQKAILFLPMSAKS
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                                                (00:03:04)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:24:24)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:24:24)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:24:25)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:24:25)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:24:26)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:24:26)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:24:27)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:24:27)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:24:27)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:24:28)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:24:28)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:24:29)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:24:29)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:24:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:32)
Show buried residues
Minimal score value
-3.7775
Maximal score value
1.4718
Average score
-0.8773
Total score value
-135.9843
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 -0.4009
2 A A -1.7788
3 E A -2.4420
4 G A -2.0300
5 E A -1.3978
6 I A 0.6043
7 T A 0.4466
8 T A 0.2829
9 L A 1.1684
10 P A 0.6437
11 A A 0.9993
12 L A 1.4718
13 P A 0.0356
14 E A 0.0000
15 D A -2.7072
16 G A -2.2821
17 G A -1.5536
18 S A -0.9992
19 G A -0.8052
20 A A -0.1297
21 F A 0.0000
22 P A -0.3959
23 P A -1.2341
24 G A -1.7362
25 H A -2.1353
26 F A -0.6544
27 K A -1.7177
28 D A -1.1860
29 P A -0.8912
30 K A 0.0000
31 R A 0.0000
32 L A 0.0000
33 Y A 0.0000
34 C A 0.0000
35 K A -1.0475
36 N A -1.6936
37 G A -1.5603
38 G A -1.1971
39 F A -1.2612
40 F A 0.0000
41 L A 0.0000
42 R A -0.4089
43 I A 0.0000
44 H A -0.9210
45 P A -1.4237
46 D A -1.9394
47 G A -1.4452
48 R A 0.0000
49 V A 0.0000
50 D A 0.0000
51 G A 0.0000
52 V A 0.0000
53 R A -3.3230
54 E A -2.7908
55 K A -1.7207
56 S A 0.0000
57 D A -0.8584
58 P A -0.7739
59 H A -1.0996
60 I A 0.0000
61 K A -0.8910
62 L A 0.0000
63 Q A -1.2208
64 L A 0.0000
65 Q A -2.1144
66 A A 0.0000
67 E A -3.6655
68 E A -3.7775
69 R A -3.4067
70 G A -1.9727
71 V A -1.3539
72 V A 0.0000
73 S A -0.8738
74 I A 0.0000
75 K A -1.1282
76 G A 0.0000
77 V A -0.6804
78 S A -0.6949
79 A A -0.8220
80 N A -1.7822
81 R A -1.4628
82 Y A 0.0000
83 L A 0.0000
84 A A 0.0000
85 M A 0.0000
86 K A -1.6348
87 E A 0.0000
88 D A -2.3743
89 G A -1.8687
90 R A -1.9795
91 L A 0.0000
92 L A -0.5630
93 A A 0.0000
94 S A -1.4518
95 K A -1.6871
96 S A -1.2197
97 V A -0.5801
98 T A -0.7570
99 D A -2.1575
100 E A 0.0000
101 C A -0.5231
102 F A 0.0000
103 F A 0.0000
104 F A -0.2680
105 E A -0.7240
106 R A -1.0070
107 L A -1.0085
108 E A -1.9831
109 S A -2.0645
110 N A -2.5284
111 N A -2.2509
112 Y A 0.0000
113 N A 0.0000
114 T A 0.0000
115 Y A 0.0000
116 R A -0.6561
117 S A 0.0000
118 R A -1.8431
119 K A -2.3827
120 Y A -1.2178
121 T A -0.8086
122 S A -0.6235
123 W A 0.0000
124 Y A -0.3000
125 V A 0.0000
126 A A 0.0000
127 L A 0.0000
128 K A -3.5687
129 R A -3.2006
130 T A -1.8439
131 G A 0.0000
132 Q A -2.0792
133 Y A 0.0000
134 K A -2.6942
135 L A -1.7222
136 G A -1.4275
137 S A -1.4776
138 K A 0.0000
139 T A -0.6464
140 G A -0.7209
141 P A -0.8411
142 G A -1.1701
143 Q A -1.7141
144 K A -2.2896
145 A A -1.2605
146 I A 0.0000
147 L A 0.0000
148 F A 0.0000
149 L A 0.0000
150 P A 0.2134
151 M A 0.3353
152 S A -0.4056
153 A A -0.6591
154 K A -1.1628
155 S A -1.0503
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, -0.8773 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_3 -0.8773 View CSV PDB
model_5 -0.8784 View CSV PDB
model_11 -0.879 View CSV PDB
model_9 -0.8996 View CSV PDB
model_10 -0.903 View CSV PDB
model_6 -0.9299 View CSV PDB
model_4 -0.9418 View CSV PDB
CABS_average -0.963 View CSV PDB
model_0 -1.0168 View CSV PDB
model_8 -1.0182 View CSV PDB
model_2 -1.0329 View CSV PDB
input -1.0765 View CSV PDB
model_1 -1.0862 View CSV PDB
model_7 -1.0928 View CSV PDB