Project name: 9225cec3837e1b2

Status: done

Started: 2025-02-19 06:44:25
Settings
Chain sequence(s) A: MVSYWDTGVLLCALLSCLLLTGSSSGSDTGRPFVEMYSEIPEIIHMTEGRELVIPCRVTSPNITVTLKKFPLDTLIPDGKRIIWDSRKGFIISNATYKEIGLLTCEATVNGHLYKTNYLTHRQTNTIIDVVLSPSHGIELSVGEKLVLNCTARTELNVGIDFNWEYPSSKHQHKKLVNRDLKTQSGSEMKKFLSTLTIDGVTRSDQGLYTCAASSGLMTKKNSTFVRVHEKDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPG
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                                          (00:05:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:57)
Show buried residues

Minimal score value
-4.2715
Maximal score value
3.2478
Average score
-0.7838
Total score value
-358.2052

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 M A 1.9952
2 V A 2.6426
3 S A 1.4064
4 Y A 1.8088
5 W A 0.9432
6 D A -1.0833
7 T A 0.0093
8 G A 0.5452
9 V A 2.5030
10 L A 3.2478
11 L A 3.2232
12 C A 2.4587
13 A A 2.0591
14 L A 2.6458
15 L A 2.5529
16 S A 1.7856
17 C A 2.2598
18 L A 3.1793
19 L A 3.1530
20 L A 2.6172
21 T A 0.9421
22 G A -0.0987
23 S A -0.4998
24 S A -0.7063
25 S A -0.9511
26 G A -1.3028
27 S A -1.5412
28 D A -2.4395
29 T A -1.5666
30 G A -1.6333
31 R A -1.5300
32 P A 0.0000
33 F A 0.0000
34 V A -0.8249
35 E A -1.5503
36 M A -0.7877
37 Y A -0.4580
38 S A -0.8888
39 E A -1.0784
40 I A 1.0811
41 P A 0.4970
42 E A -0.2349
43 I A 0.6348
44 I A -0.1664
45 H A -1.2545
46 M A 0.0000
47 T A -2.2412
48 E A -2.3805
49 G A -2.3060
50 R A -3.6342
51 E A -3.2688
52 L A 0.0000
53 V A -0.0086
54 I A 0.0000
55 P A -1.2220
56 C A 0.0000
57 R A -2.4275
58 V A 0.0000
59 T A -1.2389
60 S A -1.0373
61 P A -1.3897
62 N A -1.3458
63 I A -0.6175
64 T A -0.3077
65 V A 0.0000
66 T A 0.0280
67 L A 0.0000
68 K A -0.3108
69 K A -0.0376
70 F A 1.6796
71 P A 1.0686
72 L A 1.0024
73 D A -0.8907
74 T A -0.1207
75 L A 0.0000
76 I A 1.2068
77 P A -0.2270
78 D A -2.0049
79 G A -1.7286
80 K A -2.6970
81 R A -1.9989
82 I A 0.0000
83 I A -0.1631
84 W A -0.1151
85 D A -1.2230
86 S A -2.0091
87 R A -2.9464
88 K A -2.4059
89 G A 0.0000
90 F A 0.0000
91 I A -0.4466
92 I A 0.0000
93 S A -2.1688
94 N A -3.1427
95 A A 0.0000
96 T A -1.1248
97 Y A 0.3182
98 K A -1.2954
99 E A 0.0000
100 I A 0.1329
101 G A 0.5002
102 L A 0.7611
103 L A 0.0000
104 T A 0.0000
105 C A 0.0000
106 E A -0.5088
107 A A 0.0000
108 T A -0.3919
109 V A -0.6918
110 N A -1.5777
111 G A -1.2363
112 H A -1.0855
113 L A -0.0296
114 Y A -0.3551
115 K A -0.9728
116 T A 0.0000
117 N A -0.4858
118 Y A 0.0000
119 L A 0.5119
120 T A 0.0000
121 H A -1.2649
122 R A -1.7220
123 Q A -2.2481
124 T A -1.3413
125 N A -0.3953
126 T A -0.3769
127 I A 0.0000
128 I A -0.0618
129 D A -0.5982
130 V A 0.0000
131 V A 0.3020
132 L A 0.0000
133 S A -0.1460
134 P A -0.3938
135 S A -0.5556
136 H A -1.2146
137 G A -1.2746
138 I A 0.0000
139 E A -2.2726
140 L A -2.3091
141 S A -2.5917
142 V A -2.1886
143 G A -2.2846
144 E A -2.7321
145 K A -2.8802
146 L A 0.0000
147 V A -0.3215
148 L A 0.0000
149 N A 0.0816
150 C A 0.0000
151 T A -0.5544
152 A A 0.0000
153 R A -0.8883
154 T A 0.0000
155 E A -1.5025
156 L A -1.4588
157 N A -1.7762
158 V A 0.0000
159 G A -1.4013
160 I A -1.6553
161 D A -2.2567
162 F A -1.4596
163 N A -2.1197
164 W A -1.3978
165 E A -1.7963
166 Y A -0.4710
167 P A -0.6752
168 S A 0.0000
169 S A -1.6473
170 K A -2.4022
171 H A -2.5236
172 Q A -2.8597
173 H A -3.1505
174 K A -2.9137
175 K A -1.9277
176 L A 0.3575
177 V A 0.2472
178 N A -1.8237
179 R A -3.2229
180 D A -3.7109
181 L A -2.5336
182 K A -2.7449
183 T A -2.1994
184 Q A -2.1938
185 S A -1.4990
186 G A -1.3456
187 S A -1.7001
188 E A -2.1651
189 M A -1.6021
190 K A -2.2172
191 K A -2.1527
192 F A 0.0000
193 L A -1.1193
194 S A 0.0000
195 T A -0.1489
196 L A 0.0000
197 T A -1.2897
198 I A 0.0000
199 D A -3.7683
200 G A -2.4405
201 V A 0.0000
202 T A -1.8121
203 R A -2.1204
204 S A -1.1387
205 D A 0.0000
206 Q A -1.0644
207 G A 0.4817
208 L A 1.6211
209 Y A 0.0000
210 T A -0.7546
211 C A 0.0000
212 A A 0.0000
213 A A 0.0000
214 S A -1.0658
215 S A -0.3274
216 G A -0.0114
217 L A 1.4168
218 M A 0.6814
219 T A -0.7450
220 K A -1.6683
221 K A -2.4331
222 N A -1.3232
223 S A -0.2091
224 T A 0.0000
225 F A 1.3201
226 V A 0.0000
227 R A -1.8192
228 V A 0.0000
229 H A -2.9477
230 E A -3.7923
231 K A -4.0947
232 D A -4.2715
233 K A -3.5147
234 T A -2.0449
235 H A -1.8874
236 T A -0.7666
237 C A 0.3323
238 P A -0.0024
239 P A 0.1073
240 C A 0.5305
241 P A -0.2661
242 A A -0.2778
243 P A -0.6242
244 E A -0.9322
245 L A 1.0943
246 L A 1.1124
247 G A 0.1484
248 G A -0.2708
249 P A 0.0000
250 S A 0.0152
251 V A 0.0000
252 F A 1.0909
253 L A 0.7901
254 F A 0.9833
255 P A -0.2959
256 P A 0.0000
257 K A -2.1644
258 P A -1.5043
259 K A -1.2029
260 D A -1.1790
261 T A 0.0000
262 L A 0.0000
263 M A 0.3926
264 I A 1.4249
265 S A 0.2662
266 R A -0.7475
267 T A -0.5368
268 P A 0.0000
269 E A -1.1485
270 V A 0.0000
271 T A 0.1139
272 C A 0.0000
273 V A 0.0000
274 V A 0.0000
275 V A -0.8309
276 D A -1.4913
277 V A 0.0000
278 S A -2.0468
279 H A -2.6105
280 E A -2.9677
281 D A -2.5995
282 P A -2.5154
283 E A -3.1010
284 V A -2.0043
285 K A -2.2348
286 F A -1.1736
287 N A -1.1472
288 W A 0.0000
289 Y A -0.6812
290 V A -0.9129
291 D A -2.1652
292 G A -0.9258
293 V A 0.6622
294 E A -0.7314
295 V A -0.5670
296 H A -1.8939
297 N A -2.1736
298 A A -1.8558
299 K A -2.3425
300 T A -1.7378
301 K A -1.8808
302 P A -2.0248
303 R A -3.0958
304 E A -3.3475
305 E A -3.1543
306 Q A -1.5093
307 Y A 0.2412
308 N A -0.7218
309 S A -0.9703
310 T A -1.8200
311 Y A 0.0000
312 R A -2.2249
313 V A 0.0000
314 V A 0.0000
315 S A 0.0000
316 V A 0.0000
317 L A 0.0000
318 T A -0.6566
319 V A 0.0000
320 L A 0.8412
321 H A -0.0569
322 Q A -1.1031
323 D A -1.1519
324 W A 0.0000
325 L A -0.9723
326 N A -2.0807
327 G A -2.1421
328 K A -2.1822
329 E A -2.4148
330 Y A 0.0000
331 K A -1.6475
332 C A 0.0000
333 K A -1.4791
334 V A 0.0000
335 S A -1.4481
336 N A 0.0000
337 K A -2.5648
338 A A -1.4695
339 L A -0.6016
340 P A -0.4566
341 A A -0.6284
342 P A -0.8841
343 I A -0.7980
344 E A -1.8590
345 K A -1.2157
346 T A -1.0413
347 I A -0.2828
348 S A -1.2074
349 K A -1.3407
350 A A -1.2076
351 K A -2.3576
352 G A -1.9804
353 Q A -2.1331
354 P A -1.7633
355 R A -2.2146
356 E A -2.7888
357 P A 0.0000
358 Q A -1.3459
359 V A -0.3004
360 Y A 0.6921
361 T A 0.3938
362 L A 0.5104
363 P A -0.1868
364 P A -0.9418
365 S A -1.7287
366 R A -2.8818
367 D A -3.1017
368 E A -2.6010
369 L A -2.2697
370 T A -2.0738
371 K A -2.9609
372 N A -2.8172
373 Q A -2.4897
374 V A 0.0000
375 S A -0.7426
376 L A 0.0000
377 T A -0.2102
378 C A 0.0000
379 L A 0.4880
380 V A 0.0000
381 K A -0.7203
382 G A -1.3995
383 F A 0.0000
384 Y A -1.0785
385 P A 0.0000
386 S A -0.0866
387 D A -1.3318
388 I A 0.0000
389 A A -0.6972
390 V A 0.0000
391 E A -1.2659
392 W A 0.0000
393 E A -1.7550
394 S A 0.0000
395 N A -1.8912
396 G A -1.7728
397 Q A -2.2515
398 P A -1.9413
399 E A 0.0000
400 N A -2.4350
401 N A -2.3620
402 Y A -2.1810
403 K A -2.5042
404 T A -1.1093
405 T A -0.3315
406 P A 0.0462
407 P A 0.6364
408 V A 1.6033
409 L A 1.2941
410 D A -0.6015
411 S A -1.1090
412 D A -2.0405
413 G A -0.8728
414 S A 0.0000
415 F A 0.3325
416 F A 0.7166
417 L A 0.0000
418 Y A 0.3817
419 S A 0.0000
420 K A -1.8263
421 L A 0.0000
422 T A -1.5063
423 V A 0.0000
424 D A -2.4637
425 K A -2.6716
426 S A -2.1620
427 R A -2.0111
428 W A 0.0000
429 Q A -2.2940
430 Q A -2.1303
431 G A -1.2327
432 N A -0.9243
433 V A -0.0652
434 F A 0.0000
435 S A 0.0000
436 C A 0.0000
437 S A 0.0000
438 V A 0.0000
439 M A 0.0000
440 H A 0.0000
441 E A -1.1033
442 A A -1.4868
443 L A -1.4249
444 H A -1.7212
445 N A -1.4285
446 H A -0.9280
447 Y A -0.2722
448 T A -0.5753
449 Q A -0.7635
450 K A -0.8443
451 S A -0.4044
452 L A 0.0000
453 S A -0.1612
454 L A -0.3176
455 S A -0.3221
456 P A -0.4969
457 G A -0.5700
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Laboratory of Theory of Biopolymers 2018