Project name: 50M1start

Status: done

Started: 2024-06-18 09:22:59
Settings
Chain sequence(s) A: DTHKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
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                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:10:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:36)
Show buried residues

Minimal score value
-4.3303
Maximal score value
1.1197
Average score
-1.1775
Total score value
-685.2903

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 D A -2.5153
2 T A -1.9775
3 H A -2.8829
4 K A -3.5305
5 S A -2.4550
6 E A -2.0944
7 I A 0.0000
8 A A -1.0807
9 H A -1.8221
10 R A 0.0000
11 F A 0.0000
12 K A -3.3605
13 D A -2.5571
14 L A -1.9509
15 G A -2.4033
16 E A -3.1958
17 E A -3.0838
18 H A -2.0228
19 F A 0.0000
20 K A -1.8252
21 G A 0.0000
22 L A 0.0000
23 V A 0.0000
24 L A 0.0000
25 I A 0.0000
26 A A -0.0594
27 F A 0.0000
28 S A 0.0000
29 Q A 0.0000
30 Y A 0.0000
31 L A 0.0000
32 Q A 0.0000
33 Q A -0.9017
34 C A 0.0000
35 P A -1.0741
36 F A -1.5099
37 D A -2.7641
38 E A -2.8957
39 H A 0.0000
40 V A -1.6047
41 K A -2.5436
42 L A 0.0000
43 V A 0.0000
44 N A -1.8596
45 E A -2.2102
46 L A 0.0000
47 T A 0.0000
48 E A -2.3056
49 F A -0.8703
50 A A 0.0000
51 K A -2.1364
52 T A -1.1233
53 C A -0.8537
54 V A -0.0078
55 A A -1.1454
56 D A -2.4288
57 E A -2.6126
58 S A -1.3785
59 H A -1.0434
60 A A -0.5361
61 G A 0.0000
62 C A 0.0000
63 E A -2.9391
64 K A -2.5468
65 S A -2.2316
66 L A -1.2300
67 H A -1.1273
68 T A -1.0489
69 L A 0.0000
70 F A -0.3369
71 G A 0.0000
72 D A -1.7783
73 E A -1.1848
74 L A 0.0000
75 C A -1.8424
76 K A -1.9235
77 V A -1.1320
78 A A -0.8744
79 S A -1.0756
80 L A 0.0000
81 R A -2.8485
82 E A -2.1112
83 T A -1.5883
84 Y A -1.4227
85 G A -1.9086
86 D A -2.9150
87 M A 0.0000
88 A A -2.7296
89 D A -3.2859
90 C A -3.0186
91 C A 0.0000
92 E A -3.8332
93 K A -4.0771
94 Q A -3.2536
95 E A -2.6192
96 P A -2.4617
97 E A -3.5630
98 R A 0.0000
99 N A -2.2048
100 E A -2.5614
101 C A -1.8632
102 F A 0.0000
103 L A -0.5768
104 S A -0.7705
105 H A -0.9544
106 K A -0.6957
107 D A -1.5207
108 D A 0.0000
109 S A -1.2282
110 P A -1.4359
111 D A -2.2928
112 L A 0.0000
113 P A -1.5504
114 K A -2.1366
115 L A -1.1331
116 K A -2.0483
117 P A -1.5413
118 D A -1.5406
119 P A 0.0000
120 N A -2.2201
121 T A -1.7569
122 L A -1.4935
123 C A 0.0000
124 D A -3.1359
125 E A -3.1492
126 F A -3.1408
127 K A -3.2996
128 A A -2.8689
129 D A -3.7940
130 E A -4.0878
131 K A -3.5240
132 K A -3.0655
133 F A 0.0000
134 W A -1.9403
135 G A 0.0000
136 K A -1.4729
137 Y A 0.0000
138 L A 0.0000
139 Y A 0.0000
140 E A -0.3243
141 I A 0.0000
142 A A 0.0000
143 R A -0.6123
144 R A -1.0247
145 H A -0.4149
146 P A 0.0000
147 Y A -0.3818
148 F A 0.0000
149 Y A 0.0000
150 A A 0.0000
151 P A -0.2147
152 E A -0.3521
153 L A 0.0000
154 L A 0.0000
155 Y A 0.0000
156 Y A 0.0000
157 A A 0.0000
158 N A -1.6123
159 K A -1.3090
160 Y A 0.0000
161 N A 0.0000
162 G A -1.5774
163 V A 0.0000
164 F A 0.0000
165 Q A -2.2299
166 E A -2.6473
167 C A -2.1764
168 C A -2.4192
169 Q A -2.4469
170 A A -2.4023
171 E A -3.0901
172 D A -3.3194
173 K A -2.6763
174 G A -1.2736
175 A A -0.2907
176 C A -0.4210
177 L A 0.0000
178 L A -0.2062
179 P A -0.8097
180 K A -1.2238
181 I A 0.0000
182 E A -1.8520
183 T A -1.4934
184 M A 0.0000
185 R A -1.7083
186 E A -1.6980
187 K A -1.5405
188 V A 0.0000
189 L A 0.0404
190 T A -0.3452
191 S A -0.4579
192 S A 0.0000
193 A A -0.2980
194 R A -0.5865
195 Q A -0.6431
196 R A -0.6446
197 L A 0.0000
198 R A -0.8951
199 C A 0.0000
200 A A -0.8332
201 S A 0.0000
202 I A -1.6303
203 Q A -2.0221
204 K A -2.2322
205 F A -1.6537
206 G A -1.8930
207 E A -2.6156
208 R A -2.7704
209 A A -1.3492
210 L A 0.0000
211 K A -1.5367
212 A A -1.1780
213 W A 0.0000
214 S A 0.0000
215 V A 0.0000
216 A A 0.0000
217 R A -0.8615
218 L A 0.0000
219 S A 0.0000
220 Q A 0.0000
221 K A -2.5026
222 F A 0.0000
223 P A 0.0000
224 K A -2.7131
225 A A 0.0000
226 E A -1.6280
227 F A -0.4913
228 V A 0.4915
229 E A -1.1648
230 V A 0.0000
231 T A -1.0041
232 K A -1.8476
233 L A 0.0000
234 V A 0.0000
235 T A -1.6139
236 D A -2.0037
237 L A -1.1321
238 T A 0.0000
239 K A -1.8762
240 V A 0.0000
241 H A 0.0000
242 K A -2.0044
243 E A -2.0828
244 C A 0.0000
245 C A -1.1060
246 H A -1.7460
247 G A -1.0637
248 D A -1.3915
249 L A 0.0000
250 L A -0.8651
251 E A -1.3114
252 C A 0.0000
253 A A 0.0000
254 D A -1.5123
255 D A -1.9516
256 R A -1.6509
257 A A -1.4685
258 D A -2.4912
259 L A 0.0000
260 A A 0.0000
261 K A -2.4784
262 Y A -1.2638
263 I A 0.0000
264 C A 0.0000
265 D A -2.9365
266 N A -2.5458
267 Q A -3.0236
268 D A -3.0999
269 T A -2.0865
270 I A 0.0000
271 S A -2.7858
272 S A -2.8094
273 K A -3.9182
274 L A 0.0000
275 K A -4.3303
276 E A -3.7820
277 C A 0.0000
278 C A -2.8970
279 D A -2.9699
280 K A -1.9945
281 P A -0.6200
282 L A -0.1348
283 L A 0.2275
284 E A -0.5267
285 K A -1.3004
286 S A 0.0000
287 H A -0.6015
288 C A -1.1020
289 I A 0.0000
290 A A -1.2079
291 E A -2.5671
292 V A 0.0000
293 E A -3.7624
294 K A -4.1857
295 D A -3.5670
296 A A -1.9127
297 I A -1.3180
298 P A -1.3952
299 E A -2.2950
300 N A -1.7470
301 L A -0.2851
302 P A -0.5833
303 P A -0.5216
304 L A 0.0000
305 T A -0.8046
306 A A -0.7898
307 D A -0.9975
308 F A -0.9091
309 A A -1.6530
310 E A -3.0568
311 D A -3.6123
312 K A -3.2177
313 D A -3.4728
314 V A -2.1187
315 C A 0.0000
316 K A -3.3017
317 N A -3.0739
318 Y A 0.0000
319 Q A -3.4839
320 E A -3.5228
321 A A -2.7800
322 K A -3.3759
323 D A -2.9493
324 A A -1.1964
325 F A -1.2047
326 L A -0.9783
327 G A 0.0000
328 S A -0.2896
329 F A 0.0000
330 L A 0.0000
331 Y A 0.0000
332 E A -0.4851
333 Y A 0.0000
334 S A 0.0000
335 R A -1.4491
336 R A -0.9856
337 H A -0.6380
338 P A -1.0448
339 E A -1.1324
340 Y A -0.2650
341 A A 0.0000
342 V A 0.0000
343 S A 0.0000
344 V A 0.0000
345 L A 0.0000
346 L A 0.0000
347 R A 0.0000
348 L A 0.0000
349 A A 0.0000
350 K A -2.3258
351 E A -1.8836
352 Y A 0.0000
353 E A -2.1544
354 A A -1.6904
355 T A -1.4481
356 L A 0.0000
357 E A -3.0685
358 E A -2.7859
359 C A 0.0000
360 C A -1.8344
361 A A -1.6372
362 K A -2.7878
363 D A -2.7882
364 D A -2.7333
365 P A -2.4676
366 H A -2.3213
367 A A -1.4137
368 C A 0.0000
369 Y A 0.0000
370 S A -0.6532
371 T A -0.5651
372 V A -1.0396
373 F A 0.0000
374 D A -2.9524
375 K A -2.8284
376 L A 0.0000
377 K A -3.4067
378 H A -3.2153
379 L A -1.8526
380 V A -1.6822
381 D A -3.0483
382 E A -2.1878
383 P A 0.0000
384 Q A -2.1119
385 N A -2.0406
386 L A -1.3108
387 I A 0.0000
388 K A -3.1294
389 Q A -2.8204
390 N A -2.1855
391 C A 0.0000
392 D A -3.6840
393 Q A -3.0183
394 F A -2.6527
395 E A -3.3097
396 K A -2.9981
397 L A -1.4705
398 G A -1.9193
399 E A -2.3062
400 Y A -0.6671
401 G A -0.7464
402 F A 0.0000
403 Q A -1.1043
404 N A -0.7747
405 A A -0.4631
406 L A -0.4390
407 I A 0.0000
408 V A 0.0000
409 R A -1.3456
410 Y A -0.6440
411 T A 0.0000
412 R A -1.5885
413 K A -1.2428
414 V A 0.0000
415 P A 0.0000
416 Q A -0.6523
417 V A 0.0000
418 S A -0.3455
419 T A -0.5842
420 P A -0.7435
421 T A -1.0031
422 L A 0.0000
423 V A 0.0000
424 E A -2.0729
425 V A 0.0000
426 S A 0.0000
427 R A -1.4908
428 S A -1.0606
429 L A 0.0000
430 G A 0.0000
431 K A -1.3183
432 V A 0.0000
433 G A 0.0000
434 T A -1.1537
435 R A -0.9514
436 C A 0.0000
437 C A -1.4307
438 T A -1.2046
439 K A -2.3272
440 P A -2.2849
441 E A -2.9720
442 S A -2.2457
443 E A -2.7534
444 R A -2.1063
445 M A -1.1777
446 P A -0.7907
447 C A -0.3628
448 T A 0.0000
449 E A 0.0000
450 D A 0.0000
451 Y A -0.0016
452 L A 0.0000
453 S A 0.0000
454 L A -0.2077
455 I A 0.0000
456 L A 0.0000
457 N A 0.0000
458 R A -0.7381
459 L A 0.0000
460 C A -0.8349
461 V A -0.9258
462 L A -1.2040
463 H A -1.9152
464 E A -2.6614
465 K A -2.7049
466 T A -1.5118
467 P A -1.4240
468 V A 0.0000
469 S A -1.4922
470 E A -2.6343
471 K A -1.8411
472 V A 0.0000
473 T A -2.0007
474 K A -2.7952
475 C A -1.4932
476 C A 0.0000
477 T A -1.7115
478 E A -2.3542
479 S A -1.2630
480 L A 0.0000
481 V A 0.0000
482 N A -1.0266
483 R A 0.0000
484 R A 0.0000
485 P A -0.1972
486 C A -0.1755
487 F A 0.0000
488 S A -0.0318
489 A A 0.1167
490 L A -0.0541
491 T A -0.6966
492 P A -1.2695
493 D A -1.3519
494 E A -2.0157
495 T A -0.4437
496 Y A 0.3701
497 V A 1.1197
498 P A -0.4893
499 K A -1.2470
500 A A -0.8309
501 F A -0.7240
502 D A -1.3705
503 E A -1.6697
504 K A -1.7871
505 L A -0.3068
506 F A 0.0000
507 T A -0.8566
508 F A -1.0969
509 H A -1.5156
510 A A -1.7856
511 D A -1.4809
512 I A 0.0000
513 C A -0.2617
514 T A -0.0453
515 L A -0.3583
516 P A -1.0142
517 D A -2.0310
518 T A -1.1564
519 E A -1.0281
520 K A -1.2065
521 Q A -1.0087
522 I A -0.3254
523 K A -0.9199
524 K A -0.8115
525 Q A 0.0000
526 T A -0.5402
527 A A 0.0000
528 L A 0.0000
529 V A 0.0000
530 E A -0.5672
531 L A 0.0000
532 L A 0.0000
533 K A -0.8164
534 H A -1.2933
535 K A -1.6367
536 P A -1.9071
537 K A -2.3249
538 A A 0.0000
539 T A -1.7076
540 E A -2.4603
541 E A -2.9688
542 Q A -2.3268
543 L A 0.0000
544 K A -3.2517
545 T A -2.2583
546 V A 0.0000
547 M A 0.0000
548 E A -2.8148
549 N A -2.2956
550 F A 0.0000
551 V A -1.2977
552 A A -1.5844
553 F A 0.0000
554 V A 0.0000
555 D A -2.0803
556 K A -2.0968
557 C A 0.0000
558 C A -1.5853
559 A A -1.2015
560 A A -2.2266
561 D A -2.9038
562 D A -3.5132
563 K A -3.4323
564 E A -2.8071
565 A A -1.7225
566 C A 0.0000
567 F A -1.1143
568 A A -0.4817
569 V A 0.8721
570 E A -0.2810
571 G A -0.5296
572 P A -0.4987
573 K A -1.1118
574 L A 0.0000
575 V A -0.0085
576 V A 0.9441
577 S A -0.1231
578 T A 0.0000
579 Q A -0.5083
580 T A -0.0177
581 A A -0.3982
582 L A 0.0000
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Laboratory of Theory of Biopolymers 2018