Project name: f1f808c9b6becad

Status: done

Started: 2026-01-27 15:12:49
Chain sequence(s) A: MPRRAENWDEAEVGAEEAGVEEYGPEEDGGEESGAEESGPEESGPEELGAEEEMEAGRPRPVLRSVNSREPSQVIFCNRSPRVVLPVWLNFDGEPQPYPTLPPGTGRRIHSYRGHLWLFRDAGTHDGLLVNQTELFVPSLNVDGQPIFANITLPVYTLKERCLQVVRSLVKPENYRRLDIVRSLYEDLEDHPNVQKDLERLTQERIAHQRMGD
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                                          (00:00:03)
[INFO]       CABS:     Running CABS flex simulation                                                (00:03:07)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:39:12)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:39:13)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:39:14)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:39:15)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:39:16)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:39:17)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:39:18)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:39:19)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:39:20)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:39:21)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:39:22)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:39:23)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:39:24)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:39:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:39:31)
Show buried residues
Minimal score value
-4.2345
Maximal score value
1.7714
Average score
-0.9406
Total score value
-200.3447
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 0.1321
2 P A -1.3001
3 R A -2.8766
4 R A -3.7647
5 A A 0.0000
6 E A -3.8337
7 N A -3.7176
8 W A -2.2957
9 D A -2.7031
10 E A -1.6332
11 A A -0.5510
12 E A 0.0000
13 V A 0.8623
14 G A -0.4498
15 A A -0.8974
16 E A -1.5465
17 E A 0.0000
18 A A -0.2422
19 G A -0.4882
20 V A 0.7166
21 E A -0.8038
22 E A -1.6080
23 Y A -0.2172
24 G A -0.8318
25 P A -1.1923
26 E A -1.4865
27 E A -2.6546
28 D A 0.0000
29 G A -1.9315
30 G A -1.8104
31 E A -2.2857
32 E A 0.0000
33 S A -2.2453
34 G A -3.0314
35 A A -3.4153
36 E A -3.9338
37 E A -3.5825
38 S A -2.5955
39 G A -2.5854
40 P A -2.3400
41 E A -3.5567
42 E A -3.2552
43 S A -1.9906
44 G A -1.4296
45 P A -1.1900
46 E A -1.6844
47 E A -1.0183
48 L A 0.3810
49 G A -0.5160
50 A A -0.5064
51 E A -2.0239
52 E A -1.8162
53 E A -1.0073
54 M A -0.2448
55 E A -1.3405
56 A A -1.0531
57 G A -1.5908
58 R A -2.5940
59 P A -1.8648
60 R A -1.8404
61 P A -0.8057
62 V A 0.2393
63 L A 0.0000
64 R A 0.0000
65 S A 0.0000
66 V A -0.0104
67 N A 0.0000
68 S A 0.0000
69 R A -2.8129
70 E A -2.2136
71 P A 0.0000
72 S A 0.0000
73 Q A -0.7165
74 V A 0.0000
75 I A 0.2527
76 F A 0.0000
77 C A -0.3651
78 N A 0.0000
79 R A -2.0968
80 S A 0.0000
81 P A -0.9313
82 R A 0.0000
83 V A 0.0000
84 V A 0.0000
85 L A 0.3002
86 P A 0.0000
87 V A 0.0000
88 W A 0.0000
89 L A 0.0000
90 N A -0.3412
91 F A -0.0397
92 D A -1.4035
93 G A -1.4709
94 E A -1.2877
95 P A -0.8519
96 Q A -0.8597
97 P A -0.4892
98 Y A 0.0000
99 P A -0.4499
100 T A -0.0171
101 L A 0.0000
102 P A 0.0000
103 P A -1.1684
104 G A -1.3887
105 T A 0.0000
106 G A -0.7485
107 R A 0.0000
108 R A -1.9736
109 I A 0.0000
110 H A -1.6056
111 S A 0.0000
112 Y A 0.0000
113 R A -0.8728
114 G A -0.2924
115 H A 0.0000
116 L A 0.0000
117 W A 0.0000
118 L A 0.0000
119 F A 0.0000
120 R A 0.0000
121 D A 0.0000
122 A A -0.2680
123 G A -0.2967
124 T A -0.1784
125 H A -0.6009
126 D A 0.0000
127 G A 0.0000
128 L A 0.0000
129 L A -0.2909
130 V A 0.0000
131 N A -1.4966
132 Q A -1.3430
133 T A -0.8577
134 E A -0.7594
135 L A 0.0000
136 F A 0.0000
137 V A 0.7115
138 P A 0.0000
139 S A -0.5100
140 L A 0.0000
141 N A -1.4498
142 V A -0.4067
143 D A -1.5918
144 G A -1.2563
145 Q A -1.4462
146 P A -0.1867
147 I A 0.7977
148 F A 1.7714
149 A A 0.0000
150 N A -0.6434
151 I A 0.0000
152 T A -0.6471
153 L A 0.4010
154 P A 0.8799
155 V A 1.5052
156 Y A 0.8189
157 T A 0.6883
158 L A 0.7099
159 K A -1.4671
160 E A -0.7954
161 R A -0.1451
162 C A 0.0000
163 L A 0.0000
164 Q A 0.0000
165 V A 0.0000
166 V A 0.6863
167 R A 0.0000
168 S A 0.1725
169 L A 1.1016
170 V A -0.3849
171 K A -2.1123
172 P A -2.3930
173 E A -3.4827
174 N A -3.0069
175 Y A 0.0000
176 R A -4.2345
177 R A -3.3063
178 L A -1.4387
179 D A -2.5829
180 I A -1.2067
181 V A -0.9742
182 R A -2.6451
183 S A -1.9190
184 L A 0.0000
185 Y A -2.2105
186 E A -3.1189
187 D A -2.1143
188 L A 0.0000
189 E A -1.8300
190 D A -1.6953
191 H A -1.6878
192 P A 0.0000
193 N A -1.6020
194 V A -1.5610
195 Q A -2.5789
196 K A -3.1333
197 D A -2.5602
198 L A 0.0000
199 E A -3.6824
200 R A -3.7138
201 L A 0.0000
202 T A 0.0000
203 Q A -1.9132
204 E A -1.7859
205 R A -1.0936
206 I A 0.4677
207 A A -0.7035
208 H A -1.5753
209 Q A -1.9088
210 R A -1.9982
211 M A -0.6553
212 G A -1.6468
213 D A -2.2605
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, -0.9406 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_10 -0.9406 View CSV PDB
model_2 -0.9597 View CSV PDB
model_8 -0.9734 View CSV PDB
model_3 -0.9941 View CSV PDB
model_7 -1.0154 View CSV PDB
model_6 -1.0183 View CSV PDB
CABS_average -1.0391 View CSV PDB
model_5 -1.0412 View CSV PDB
model_1 -1.0633 View CSV PDB
model_4 -1.0689 View CSV PDB
model_9 -1.0705 View CSV PDB
model_0 -1.0959 View CSV PDB
model_11 -1.2284 View CSV PDB
input -1.2293 View CSV PDB