Project name: 340345

Status: done

Started: 2025-02-12 23:59:33
Settings
Chain sequence(s) A: GAQQNLQLVNTNGSWHINRTALNCNASINTGFIAGLFYYHKFNSTGCPQRLSSCKPITSFKQGWGPLTDTNVSGPSDDKPYCWHYPPRPCNTIPALNVCGPVYCFTPSPVVVGTTDIKGAPTYTWGENETDVFLLASLRPPSGRWFGCTWMNSTGFTKTCGASPCNIYGGEGSSENDTHLFCPTDCFRKHPEATYRRCGAGPWLTPRCLVDYPYRLWHYPCTVNFTLFKVRMFVGGYEHRFTAACNWTRGERCDIEDRDRSERT
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
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 minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:56)
Show buried residues

Minimal score value
-3.3829
Maximal score value
1.5589
Average score
-0.5885
Total score value
-155.3764

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
46 G A -0.8948
47 A A -1.1937
48 Q A -1.9975
49 Q A -1.9362
50 N A -1.5068
51 L A 0.3421
52 Q A -0.7349
53 L A 0.4571
54 V A 0.4874
55 N A -1.1537
56 T A -1.1313
57 N A -1.7136
58 G A -1.2833
59 S A -0.7122
60 W A -0.2863
61 H A -0.0672
62 I A 0.6704
63 N A 0.2499
64 R A 0.2196
65 T A 0.0000
66 A A 0.0000
67 L A 0.0407
68 N A -0.5438
69 C A -0.2742
70 N A -0.8863
71 A A -0.4235
72 S A -0.2068
73 I A 0.5502
74 N A -0.8427
75 T A -0.1799
76 G A -0.3984
77 F A 0.6741
78 I A 0.5115
79 A A 0.7403
80 G A 0.6396
81 L A 0.0000
82 F A 1.5589
83 Y A 1.1397
84 Y A 0.9001
85 H A -0.7408
86 K A -1.4922
87 F A -0.4851
88 N A -1.5289
89 S A -1.0276
90 T A -0.9083
91 G A -1.2438
92 C A 0.0000
93 P A -1.0486
94 Q A -1.6635
95 R A -1.2955
96 L A -0.4941
97 S A -0.7867
98 S A -1.0441
99 C A -0.6571
100 K A -1.0363
101 P A -0.6292
102 I A -0.8634
103 T A -1.0000
104 S A -0.9916
105 F A 0.0000
106 K A -1.9758
107 Q A -1.7641
108 G A 0.0000
109 W A -0.2645
110 G A -0.6829
111 P A -0.6411
112 L A -0.9353
113 T A -1.4989
114 D A -2.1864
115 T A -1.6022
116 N A -1.8506
117 V A -1.0984
118 S A -0.8340
119 G A -0.7022
120 P A -1.0086
121 S A -1.7608
122 D A -2.8119
123 D A -2.2108
124 K A -1.6486
125 P A 0.0000
126 Y A -0.0805
127 C A 0.0000
128 W A 0.0000
129 H A 0.0000
130 Y A -0.5386
131 P A 0.0000
132 P A 0.0000
133 R A -1.1957
134 P A -0.8322
135 C A -0.5242
136 N A -1.2490
137 T A -0.0825
138 I A -0.0185
139 P A -0.7896
140 A A 0.0000
141 L A -1.0503
142 N A -1.1146
143 V A 0.0000
144 C A 0.0000
145 G A 0.0000
146 P A 0.0000
147 V A 0.0000
148 Y A 0.0000
149 C A 0.0000
150 F A 0.0000
151 T A -0.3801
152 P A 0.0000
153 S A -0.6228
154 P A 0.2562
155 V A 0.5939
156 V A 0.8868
157 V A 0.6211
158 G A 0.0000
159 T A 0.0000
160 T A 0.0000
161 D A -0.2742
162 I A 1.0355
163 K A -0.9010
164 G A -0.4629
165 A A -0.3868
166 P A -0.2350
167 T A -0.1370
168 Y A 0.5557
169 T A -0.1326
170 W A -0.0480
171 G A 0.0000
172 E A -2.2901
173 N A -2.4848
174 E A -2.6604
175 T A -1.1233
176 D A 0.0000
177 V A 0.0000
178 F A 0.0000
179 L A 0.1616
180 L A 0.0000
181 A A -0.3305
182 S A 0.0050
183 L A 0.9831
184 R A 0.0000
185 P A 0.0000
186 P A -0.6565
187 S A -0.3900
188 G A -0.3959
189 R A -1.3484
190 W A 0.0000
191 F A 0.0000
192 G A 0.0000
193 C A 0.0000
194 T A 0.0000
195 W A 0.0000
196 M A 0.0000
197 N A -0.2223
198 S A -0.3235
199 T A 0.0574
200 G A 0.5641
201 F A 1.5389
202 T A 0.0000
203 K A -0.4212
204 T A -0.3021
205 C A 0.0000
206 G A 0.0000
207 A A -0.2236
208 S A -0.9148
209 P A 0.0000
210 C A 0.0000
211 N A 0.0000
212 I A 0.0000
213 Y A 0.0000
214 G A -1.2324
215 G A -1.7522
216 E A -2.1451
217 G A -1.5362
218 S A -1.7203
219 S A -1.8470
220 E A -2.8602
221 N A -2.3533
222 D A -3.0733
223 T A -1.9373
224 H A -1.8526
225 L A 0.0000
226 F A -0.2138
227 C A 0.0000
228 P A 0.0000
229 T A 0.0000
230 D A -0.8468
231 C A 0.0000
232 F A -0.5372
233 R A -1.3220
234 K A -1.1828
235 H A 0.0000
236 P A -0.8437
237 E A -2.0887
238 A A 0.0000
239 T A -1.2134
240 Y A 0.0000
241 R A -1.4587
242 R A -1.6044
243 C A 0.0000
244 G A 0.0000
245 A A 0.0000
246 G A 0.0000
247 P A 0.0000
248 W A -0.0229
249 L A 0.0000
250 T A -0.3558
251 P A 0.0000
252 R A -0.7009
253 C A 0.0000
254 L A 0.0000
255 V A 0.0000
256 D A -0.2819
257 Y A 0.0000
258 P A -0.2293
259 Y A 0.0000
260 R A 0.0000
261 L A 0.4438
262 W A 0.0000
263 H A 0.0000
264 Y A 0.0000
265 P A 0.2266
266 C A 0.0010
267 T A 0.0000
268 V A 0.3712
269 N A -0.6931
270 F A -0.0488
271 T A 0.4613
272 L A 0.8187
273 F A 0.3663
274 K A -1.6883
275 V A -1.4950
276 R A -2.3317
277 M A -0.5360
278 F A 1.1306
279 V A 0.0000
280 G A -0.1876
281 G A 0.3376
282 Y A 1.2284
283 E A -0.2514
284 H A -0.9542
285 R A -2.6990
286 F A 0.0000
287 T A -0.8391
288 A A 0.0000
289 A A 0.0000
290 C A 0.0000
291 N A -0.6356
292 W A -0.9076
293 T A -1.7956
294 R A -2.7053
295 G A -2.5733
296 E A -3.3829
297 R A -3.0371
298 C A -1.7295
299 D A -1.5023
300 I A -0.1676
301 E A -2.1475
302 D A -2.7109
303 R A -2.8320
304 D A -2.6468
305 R A -2.9169
306 S A -2.8982
307 E A -3.2484
308 R A -2.9890
309 T A -1.5154
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018