Project name: Seli7

Status: done

Started: 2025-07-21 14:59:32
Chain sequence(s) A: QVQLVQSGAEVKKPGASVKVSCKASGYTFTGYYMHWVRQAPGQGLEWMGWINPDSGGTNYAQKFQGRVTMTRDTSISTAYMELNRLRSDDTAVYYCARDQPLGYCTNGVCSAFDYWGQGTLVTVSSGGGGSGGGGSGGGGSGGGGSDIQMTQSPSSVSASVGDRVTITCRASQGIYSWLAWYQQKPGKAPNLLIYTASTLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQANIFPLTFGGGTKVEIK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       CABS:     Running CABS flex simulation                                                (00:01:31)
[INFO]       Analysis: Starting Aggrescan4D on model_8.pdb                                         (00:30:00)
[INFO]       Analysis: Starting Aggrescan4D on model_6.pdb                                         (00:30:01)
[INFO]       Analysis: Starting Aggrescan4D on model_11.pdb                                        (00:30:02)
[INFO]       Analysis: Starting Aggrescan4D on model_7.pdb                                         (00:30:03)
[INFO]       Analysis: Starting Aggrescan4D on model_3.pdb                                         (00:30:04)
[INFO]       Analysis: Starting Aggrescan4D on model_5.pdb                                         (00:30:05)
[INFO]       Analysis: Starting Aggrescan4D on model_1.pdb                                         (00:30:06)
[INFO]       Analysis: Starting Aggrescan4D on model_0.pdb                                         (00:30:07)
[INFO]       Analysis: Starting Aggrescan4D on model_2.pdb                                         (00:30:09)
[INFO]       Analysis: Starting Aggrescan4D on model_4.pdb                                         (00:30:11)
[INFO]       Analysis: Starting Aggrescan4D on model_10.pdb                                        (00:30:12)
[INFO]       Analysis: Starting Aggrescan4D on model_9.pdb                                         (00:30:13)
[INFO]       Analysis: Starting Aggrescan4D on input.pdb                                           (00:30:15)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:30:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:22)
Show buried residues
Minimal score value
-2.8284
Maximal score value
1.6457
Average score
-0.4326
Total score value
-109.4384
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 Q A 0.3887
2 V A 1.0745
3 Q A -0.1981
4 L A 0.0000
5 V A 0.9267
6 Q A 0.2336
7 S A -0.2702
8 G A -0.4175
9 A A -0.0224
10 E A 0.3148
11 V A 1.0117
12 K A 0.0000
13 K A -1.9091
14 P A -1.8359
15 G A -1.4219
16 A A -1.3150
17 S A -1.4198
18 V A 0.0000
19 K A -1.8543
20 V A 0.0000
21 S A -0.4887
22 C A 0.0000
23 K A -0.0246
24 A A 0.0000
25 S A 0.6218
26 G A 0.5952
27 Y A 1.3701
28 T A 0.6325
29 F A 0.0000
30 T A 0.0165
31 G A -0.2480
32 Y A 0.2306
33 Y A 0.0000
34 M A 0.0000
35 H A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A 0.0000
40 A A -0.8922
41 P A -0.9671
42 G A -0.7343
43 Q A -0.7619
44 G A -0.5338
45 L A 0.0000
46 E A -0.3428
47 W A 0.0000
48 M A 0.0000
49 G A 0.0000
50 W A 0.2402
51 I A 0.0000
52 N A 0.0000
53 P A -0.7043
54 D A -1.2647
55 S A -1.1211
56 G A -1.1899
57 G A -0.7022
58 T A -0.3930
59 N A -0.1953
60 Y A -0.1192
61 A A 0.0000
62 Q A -2.1375
63 K A -2.1698
64 F A 0.0000
65 Q A -1.8048
66 G A -1.3661
67 R A 0.0000
68 V A 0.0000
69 T A -0.7253
70 M A -0.2098
71 T A -0.4441
72 R A -0.7737
73 D A -0.9904
74 T A -0.2629
75 S A 0.4856
76 I A 1.6457
77 S A 0.0000
78 T A 0.1404
79 A A 0.0000
80 Y A -0.4752
81 M A 0.0000
82 E A -1.6989
83 L A 0.0000
84 N A -1.8548
85 R A -1.6566
86 L A 0.0000
87 R A -1.8535
88 S A -2.2443
89 D A -2.8284
90 D A -2.4381
91 T A -0.9557
92 A A 0.0000
93 V A 0.0921
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A -0.1379
99 D A 0.0000
100 Q A 0.0000
101 P A -0.0244
102 L A 0.1556
103 G A -0.4227
104 Y A 0.0000
105 C A -0.0456
106 T A -0.3179
107 N A -1.1231
108 G A -0.1826
109 V A 0.6509
110 C A 0.0000
111 S A 0.0000
112 A A 0.0000
113 F A 0.0000
114 D A -0.3071
115 Y A -0.0577
116 W A 0.0000
117 G A -0.0820
118 Q A -0.4079
119 G A -0.0637
120 T A 0.0000
121 L A 0.6633
122 V A 0.0000
123 T A -0.4066
124 V A 0.0000
125 S A -1.3463
126 S A -1.7914
127 G A -1.4808
128 G A -1.4067
129 G A -1.5043
130 G A -1.4741
131 S A -1.4091
132 G A -1.1518
133 G A -1.3387
134 G A -1.2876
135 G A -1.2201
136 S A -0.9805
137 G A 0.0000
138 G A 0.0000
139 G A -1.1419
140 G A -0.9449
141 S A 0.0000
142 G A -1.3689
143 G A -1.2735
144 G A -1.1494
145 G A -0.8837
146 S A 0.0000
147 D A -1.3684
148 I A 0.0000
149 Q A -1.4381
150 M A 0.0000
151 T A -1.0961
152 Q A -0.9561
153 S A -0.7745
154 P A -0.6820
155 S A -1.0030
156 S A -1.4507
157 V A 0.0000
158 S A -1.5292
159 A A 0.0000
160 S A -1.5152
161 V A -1.2414
162 G A -1.4699
163 D A -2.0725
164 R A -1.0757
165 V A -0.3169
166 T A -0.0727
167 I A 0.0000
168 T A -0.7307
169 C A 0.0000
170 R A -2.5321
171 A A 0.0000
172 S A -1.0010
173 Q A -0.4361
174 G A 0.2304
175 I A 1.4425
176 Y A 0.7364
177 S A 0.1106
178 W A 0.0000
179 L A 0.0000
180 A A 0.0000
181 W A 0.0000
182 Y A 0.0000
183 Q A 0.0000
184 Q A 0.0000
185 K A -2.0664
186 P A -1.4615
187 G A -0.9711
188 K A 0.0000
189 A A 0.0000
190 P A -0.6777
191 N A -0.6570
192 L A 0.0000
193 L A 0.0000
194 I A 0.2853
195 Y A 0.1977
196 T A 0.0758
197 A A 0.1199
198 S A -0.0347
199 T A 0.2204
200 L A 0.4253
201 Q A -0.4782
202 S A -0.2124
203 G A -0.0735
204 V A 0.5670
205 P A 0.0000
206 S A 0.0302
207 R A 0.0000
208 F A 0.2338
209 S A -0.0085
210 G A -0.2886
211 S A -0.7020
212 G A -1.3069
213 S A -0.9510
214 G A -0.4311
215 T A -0.9174
216 D A -1.6688
217 F A 0.0000
218 T A -0.8966
219 L A 0.0000
220 T A -0.1415
221 I A 0.0000
222 S A -0.7848
223 S A -0.7970
224 L A 0.0000
225 Q A -0.8610
226 P A -0.6174
227 E A -1.2292
228 D A 0.0000
229 F A 0.0000
230 A A -1.7227
231 T A 0.0000
232 Y A 0.0000
233 Y A 0.0000
234 C A 0.0000
235 Q A 0.0000
236 Q A 0.0000
237 A A 0.0000
238 N A 0.4550
239 I A 1.2444
240 F A 1.0196
241 P A 0.4334
242 L A 0.0000
243 T A 0.0000
244 F A -0.0722
245 G A -0.4408
246 G A -0.8880
247 G A -1.1274
248 T A 0.0000
249 K A -2.3787
250 V A 0.0000
251 E A -2.5968
252 I A -1.6156
253 K A -1.9477
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, -0.4326 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_2 -0.4326 View CSV PDB
model_5 -0.4376 View CSV PDB
model_9 -0.4503 View CSV PDB
model_1 -0.4797 View CSV PDB
model_10 -0.5037 View CSV PDB
CABS_average -0.518 View CSV PDB
model_11 -0.5189 View CSV PDB
model_0 -0.5413 View CSV PDB
model_8 -0.5497 View CSV PDB
model_6 -0.5561 View CSV PDB
model_7 -0.569 View CSV PDB
input -0.5855 View CSV PDB
model_4 -0.5858 View CSV PDB
model_3 -0.5915 View CSV PDB