Project name: 516c44bf24c6838

Status: done

Started: 2025-02-23 16:50:12
Settings
Chain sequence(s) A: SDTGRPFVEMYSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATYKEIGLLTCEATVNGHLYKTNYLTHRQTNTIIDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGK
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]                                                (00:00:01)
[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 minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:09)
Show buried residues

Minimal score value
-4.3188
Maximal score value
1.9504
Average score
-0.9123
Total score value
-394.1284

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
1 S A -1.3114
2 D A -2.3854
3 T A -1.7159
4 G A -1.8589
5 R A -1.5745
6 P A 0.0000
7 F A 0.0000
8 V A 0.4648
9 E A 0.1167
10 M A -0.0373
11 Y A -0.1224
12 S A -0.7371
13 E A -1.0763
14 I A 1.0702
15 P A 0.4610
16 E A -0.1584
17 I A 0.5207
18 I A -0.2584
19 H A -1.3082
20 M A 0.0000
21 T A -2.2678
22 E A -2.2547
23 G A -2.3676
24 R A -3.6618
25 E A -3.2819
26 L A 0.0000
27 V A -0.1751
28 I A 0.0000
29 P A -0.8110
30 C A 0.0000
31 R A -1.5183
32 V A 0.0000
33 T A -0.9242
34 S A -1.1468
35 P A -1.3399
36 N A -1.3418
37 I A -0.5734
38 T A -0.3113
39 V A 0.0000
40 T A 0.0181
41 L A 0.0000
42 K A -0.0298
43 K A 0.4797
44 F A 1.9504
45 P A 1.3215
46 L A 1.4988
47 D A 0.2436
48 T A 0.3554
49 L A 0.0000
50 I A 1.3195
51 P A -0.2185
52 D A -1.9897
53 G A -1.6840
54 K A -2.5509
55 R A -1.9570
56 I A 0.0000
57 I A -0.1620
58 W A -0.0788
59 D A -1.1766
60 S A -1.8889
61 R A -2.7305
62 K A -2.2905
63 G A 0.0000
64 F A 0.0000
65 I A -0.4301
66 I A 0.0000
67 S A -2.2808
68 N A -3.0171
69 A A 0.0000
70 T A -0.8323
71 Y A 0.7435
72 K A -0.2032
73 E A 0.0000
74 I A 0.4271
75 G A 0.6404
76 L A 0.7626
77 L A 0.0000
78 T A 0.0000
79 C A 0.0000
80 E A -0.5117
81 A A 0.0000
82 T A -0.4041
83 V A -0.7797
84 N A -1.6111
85 G A -1.2443
86 H A -1.1109
87 L A -0.0251
88 Y A -0.4427
89 K A -0.9776
90 T A 0.0000
91 N A -0.3528
92 Y A 0.0000
93 L A 0.4528
94 T A 0.0000
95 H A -1.2176
96 R A -1.8469
97 Q A -2.2198
98 T A -1.2918
99 N A -0.3233
100 T A -0.2624
101 I A 0.0000
102 I A 0.0664
103 D A -0.5622
104 V A 0.0000
105 V A 0.1596
106 L A 0.0000
107 S A 0.1017
108 P A -0.0214
109 S A -0.6430
110 H A -1.3577
111 G A -1.5612
112 I A 0.0000
113 E A -2.8297
114 L A -2.6730
115 S A -2.8568
116 V A -2.2716
117 G A -2.3738
118 E A -2.7009
119 K A -2.9115
120 L A 0.0000
121 V A -0.0937
122 L A 0.0000
123 N A -0.0816
124 C A 0.0000
125 T A -0.5104
126 A A 0.0000
127 R A -0.6491
128 T A 0.0000
129 E A -1.3022
130 L A -1.0605
131 N A -1.6113
132 V A 0.0000
133 G A -1.4586
134 I A -1.5739
135 D A -2.2208
136 F A -1.5906
137 N A -2.1250
138 W A -1.4428
139 E A -1.8790
140 Y A 0.0000
141 P A -0.8991
142 S A 0.0000
143 S A -1.7121
144 K A -2.4347
145 H A -2.5191
146 Q A -2.8489
147 H A -3.1381
148 K A -2.9098
149 K A -1.7242
150 L A 0.3159
151 V A -0.1247
152 N A -2.0395
153 R A -3.2511
154 D A -3.3580
155 L A -2.2667
156 K A -2.5167
157 T A -1.7491
158 Q A -1.4724
159 S A -1.0951
160 G A -1.1764
161 S A -1.3997
162 E A -2.0234
163 M A -1.3535
164 K A -1.8930
165 K A -1.6756
166 F A 0.0000
167 L A -1.1561
168 S A 0.0000
169 T A -0.1921
170 L A 0.0000
171 T A 0.0000
172 I A 0.0000
173 D A -3.6757
174 G A -2.4214
175 V A 0.0000
176 T A -2.0612
177 R A -2.8968
178 S A -1.3832
179 D A 0.0000
180 Q A -1.8419
181 G A -0.0451
182 L A 1.2048
183 Y A 0.0000
184 T A -0.9420
185 C A 0.0000
186 A A 0.0000
187 A A 0.0000
188 S A -1.0712
189 S A -0.3239
190 G A 0.0003
191 L A 1.4250
192 M A 0.6835
193 T A -0.7591
194 K A -1.7387
195 K A -2.5420
196 N A -1.5092
197 S A -0.4670
198 T A 0.0000
199 F A 0.4683
200 V A 0.0000
201 R A -2.6213
202 V A 0.0000
203 H A -3.3906
204 E A -3.9751
205 K A -4.1606
206 D A -4.3188
207 K A -3.5204
208 T A -2.0616
209 H A -1.8595
210 T A -0.7398
211 C A 0.3385
212 P A -0.0001
213 P A 0.1080
214 C A 0.5363
215 P A -0.2662
216 A A -0.2738
217 P A -0.6525
218 E A -0.8422
219 L A 1.1796
220 L A 1.5580
221 G A 0.2997
222 G A -0.1389
223 P A 0.0000
224 S A 0.0796
225 V A 0.0000
226 F A 0.9821
227 L A 0.7607
228 F A 0.9658
229 P A -0.2604
230 P A 0.0000
231 K A -2.1838
232 P A -1.4982
233 K A -1.4400
234 D A -1.4568
235 T A 0.0000
236 L A 0.0000
237 M A 0.2087
238 I A 1.3444
239 S A 0.0010
240 R A -1.3426
241 T A -0.9216
242 P A 0.0000
243 E A -1.3674
244 V A 0.0000
245 T A 0.0719
246 C A 0.0000
247 V A 0.0000
248 V A 0.0000
249 V A -0.7376
250 D A -1.5956
251 V A 0.0000
252 S A -2.0823
253 H A -2.6250
254 E A -2.9662
255 D A -2.5933
256 P A -2.5113
257 E A -3.0957
258 V A -1.9934
259 K A -2.2249
260 F A -1.1167
261 N A -1.0463
262 W A 0.0000
263 Y A -0.5597
264 V A -0.8765
265 D A -2.1546
266 G A -0.8811
267 V A 0.6355
268 E A -0.5288
269 V A -0.4764
270 H A -1.8524
271 N A -2.1662
272 A A -1.8839
273 K A -2.3717
274 T A -1.7892
275 K A -1.9635
276 P A -2.0601
277 R A -3.1045
278 E A -3.1269
279 E A -3.2067
280 Q A -1.8161
281 Y A -0.6395
282 N A -1.3090
283 S A -1.1462
284 T A -1.9728
285 Y A 0.0000
286 R A -2.1707
287 V A 0.0000
288 V A 0.0000
289 S A 0.0000
290 V A 0.0000
291 L A 0.0000
292 T A -0.8086
293 V A 0.0000
294 L A 0.4056
295 H A -0.3412
296 Q A -1.2282
297 D A -1.2940
298 W A 0.0000
299 L A -0.9615
300 N A -2.0822
301 G A -2.0366
302 K A -2.2533
303 E A -2.3159
304 Y A 0.0000
305 K A -1.5488
306 C A 0.0000
307 K A -1.2837
308 V A 0.0000
309 S A -1.3642
310 N A 0.0000
311 K A -2.5581
312 A A -1.3004
313 L A -0.5560
314 P A -0.4742
315 A A -0.4012
316 P A -0.7104
317 I A -0.5450
318 E A -1.4154
319 K A -1.1009
320 T A -0.9919
321 I A -0.3030
322 S A -1.2187
323 K A -1.2903
324 A A -1.1490
325 K A -2.3417
326 G A -1.9576
327 Q A -2.1204
328 P A -1.7402
329 R A -2.1704
330 E A -2.8040
331 P A 0.0000
332 Q A -1.5867
333 V A -0.4698
334 Y A 0.5929
335 T A 0.5100
336 L A 0.5192
337 P A -0.2134
338 P A -0.9366
339 S A -1.7062
340 R A -2.8573
341 D A -3.0976
342 E A -2.6230
343 L A -2.2514
344 T A -2.0911
345 K A -3.0816
346 N A -2.9210
347 Q A -2.5946
348 V A 0.0000
349 S A -0.7593
350 L A 0.0000
351 T A -0.2064
352 C A 0.0000
353 L A 0.4512
354 V A 0.0000
355 K A -0.7030
356 G A -1.3483
357 F A 0.0000
358 Y A -0.9930
359 P A 0.0000
360 S A 0.0569
361 D A -1.0720
362 I A 0.0000
363 A A -0.6274
364 V A 0.0000
365 E A -1.1332
366 W A 0.0000
367 E A -1.9209
368 S A 0.0000
369 N A -1.9413
370 G A -1.8239
371 Q A -2.3393
372 P A -2.0431
373 E A -2.0462
374 N A -2.4824
375 N A -2.3289
376 Y A -2.1463
377 K A -2.4585
378 T A -1.0808
379 T A -0.3352
380 P A 0.1332
381 P A 0.6867
382 V A 1.6081
383 L A 1.2990
384 D A -0.5902
385 S A -1.1283
386 D A -2.0646
387 G A -0.9449
388 S A 0.0000
389 F A 0.3993
390 F A 0.7339
391 L A 0.0000
392 Y A 0.3826
393 S A 0.0000
394 K A -1.7952
395 L A 0.0000
396 T A -1.5452
397 V A 0.0000
398 D A -2.6419
399 K A -2.7600
400 S A -2.1823
401 R A -1.9963
402 W A 0.0000
403 Q A -2.3187
404 Q A -2.1362
405 G A -1.2742
406 N A -0.9639
407 V A -0.0675
408 F A 0.0000
409 S A 0.0000
410 C A 0.0000
411 S A 0.0000
412 V A 0.0000
413 M A 0.0000
414 H A 0.0000
415 E A -1.0426
416 A A -1.4496
417 L A -1.4105
418 H A -1.6905
419 N A -1.6003
420 H A -1.1061
421 Y A -0.2124
422 T A -0.7075
423 Q A -1.0623
424 K A -0.9903
425 S A -0.4692
426 L A 0.0000
427 S A -0.1832
428 L A -0.3787
429 S A -0.7110
430 P A -0.9358
431 G A -1.4104
432 K A -2.0235
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Laboratory of Theory of Biopolymers 2018