Project name: 2PYL_analysis

Status: done

Started: 2026-07-10 02:57:18
Settings
Chain sequence(s) A: PRKMYSCAFETTTKVEDCRVWAYGYMNIEDHSEYKIGNSLDEFMAWVLKVQADLYFHNLKFAGAFIINWLERNGFKWSADGLPNTYNTIISRMGQWYMIDICLGYKGKRKIHTVIYDSLKKLPFPVKKIAKDFKLTVLKGDIDYHKERPVGYKITPEEYAYIKNDIQIIAEALLIQFKQGLDRMTAGSDSLKGFKDIITTKKFKKVFPTLSLGLDKEVRYAYRGGFTWLNDRFKEKEIGEGMVFDVNSLYPAQMYSRLLPYGEPIVFEGKYVWDEDYPLHIQHIRCEFELKEGYIPTIQIKRSRFYKGNEYLKSSGGEIADLWLSNVDLELMKEHYDLYNVEYISGLKFKATTGLFKDFIDKWTYIKTTSEGAIKQLAKLMLNSLYGKFASNPDVTGKVPYLKENGALGFRLGEEETKDPVYTPMGVFITAWARYTTITAAQACYDRIIYCDTDSIHLTGTEIPDVIKDIVDPKKLGYWAHESTFKRAKYLRQKTYIQDIYMKEVDGKLVEGSPDDYTDDIKFSVKCAGMTDKIKKEVTFENFKVGFSRKMKPKPVQVPGGVVLVDDTTFTIK
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                                          (00:10:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:04)
Show buried residues

Minimal score value
-4.1806
Maximal score value
1.8517
Average score
-0.8473
Total score value
-483.8312

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
5 P A -0.9348
6 R A -1.6370
7 K A -2.0107
8 M A -1.1740
9 Y A 0.0000
10 S A 0.0000
11 C A 0.0000
12 A A -0.1555
13 F A 0.1040
14 E A -0.0262
15 T A -0.2159
16 T A -1.1457
17 T A -0.6739
18 K A -1.8771
19 V A -0.6314
20 E A -2.2896
21 D A -1.9055
22 C A 0.0000
23 R A -0.6760
24 V A 0.0000
25 W A 0.0000
26 A A 0.0000
27 Y A 0.0000
28 G A 0.0000
29 Y A -0.1353
30 M A 0.0000
31 N A -1.6091
32 I A 0.0000
33 E A -2.7597
34 D A -2.5587
35 H A -1.7172
36 S A -1.2744
37 E A -1.4056
38 Y A -0.6415
39 K A -0.6940
40 I A 0.0000
41 G A 0.0000
42 N A -1.1164
43 S A -1.0980
44 L A -1.2230
45 D A -2.4980
46 E A -2.2752
47 F A 0.0000
48 M A 0.0000
49 A A -1.1329
50 W A -0.8243
51 V A 0.0000
52 L A -0.4472
53 K A -1.4552
54 V A -0.9188
55 Q A -1.0774
56 A A 0.0000
57 D A -0.6807
58 L A 0.0000
59 Y A 0.1451
60 F A 0.0000
61 H A -0.4315
62 N A -0.8435
63 L A 0.0000
64 K A -1.0952
65 F A -0.0801
66 A A 0.0000
67 G A 0.0000
68 A A 0.0000
69 F A 0.0000
70 I A 0.0000
71 I A 0.0000
72 N A 0.0000
73 W A -0.9203
74 L A 0.0000
75 E A -1.3742
76 R A -1.9824
77 N A -2.2511
78 G A -1.8688
79 F A 0.0000
80 K A -1.9191
81 W A -0.7892
82 S A -0.8850
83 A A -0.6188
84 D A -1.5851
85 G A -0.6330
86 L A 0.0279
87 P A -0.3372
88 N A -1.2344
89 T A 0.0000
90 Y A 0.0000
91 N A -0.4409
92 T A 0.0000
93 I A 1.0105
94 I A 0.0000
95 S A 0.2268
96 R A -0.2120
97 M A 0.3644
98 G A -0.1419
99 Q A -0.6014
100 W A 0.0000
101 Y A 0.3024
102 M A 0.0000
103 I A 0.0000
104 D A -0.1035
105 I A 0.0000
106 C A 0.0000
107 L A -0.1055
108 G A -0.1405
109 Y A -0.6993
110 K A -2.4027
111 G A -2.4371
112 K A -3.0685
113 R A -3.2096
114 K A -1.6492
115 I A 0.0000
116 H A -0.6643
117 T A 0.0000
118 V A 0.0000
119 I A 0.0000
120 Y A 0.2552
121 D A 0.0000
122 S A 0.0000
123 L A -0.1024
124 K A -0.3383
125 K A 0.0000
126 L A 0.0000
127 P A -0.2640
128 F A 0.0000
129 P A -0.6968
130 V A -0.8404
131 K A -1.7767
132 K A -1.9358
133 I A 0.0000
134 A A 0.0000
135 K A -2.7400
136 D A -2.2141
137 F A -1.4501
138 K A -2.2769
139 L A -1.2272
140 T A -0.7653
141 V A -0.8248
142 L A -0.8096
143 K A -2.1174
144 G A -2.1411
145 D A -2.5907
146 I A 0.0000
147 D A -1.8165
148 Y A -0.5259
149 H A -1.5850
150 K A -2.1797
151 E A -2.4525
152 R A 0.0000
153 P A -0.3244
154 V A 1.0627
155 G A -0.1563
156 Y A -0.7699
157 K A -1.6819
158 I A 0.0000
159 T A -0.9836
160 P A -1.0958
161 E A -1.9751
162 E A 0.0000
163 Y A -0.3045
164 A A -0.5459
165 Y A -1.0094
166 I A 0.0000
167 K A -0.9154
168 N A -0.3994
169 D A -0.7865
170 I A 0.0000
171 Q A -0.6162
172 I A 0.0000
173 I A 0.0000
174 A A 0.0000
175 E A -0.4932
176 A A 0.0000
177 L A 0.0000
178 L A -0.5522
179 I A 0.1366
180 Q A -1.0397
181 F A -1.7119
182 K A -2.2262
183 Q A -2.1195
184 G A -1.9899
185 L A -1.9074
186 D A -2.9424
187 R A -2.5736
188 M A -0.8349
189 T A -0.6194
190 A A -0.5487
191 G A -0.5818
192 S A -0.9930
193 D A 0.0000
194 S A 0.0000
195 L A -0.8682
196 K A -1.8325
197 G A -1.1993
198 F A 0.0000
199 K A -2.0507
200 D A -2.1652
201 I A -1.0073
202 I A -0.9762
203 T A -1.7026
204 T A -2.3579
205 K A -3.1738
206 K A -2.6168
207 F A 0.0000
208 K A -3.2651
209 K A -3.3546
210 V A 0.0000
211 F A 0.0000
212 P A -1.6350
213 T A -1.1623
214 L A 0.0000
215 S A -0.4359
216 L A -0.6378
217 G A -0.6909
218 L A -0.3909
219 D A 0.0000
220 K A -1.2643
221 E A -0.9406
222 V A 0.0000
223 R A -0.4258
224 Y A 0.5175
225 A A 0.0000
226 Y A 0.1205
227 R A -0.3282
228 G A -0.5473
229 G A -0.5517
230 F A 0.0000
231 T A -0.9941
232 W A 0.0000
233 L A 0.0000
234 N A 0.0000
235 D A -3.5476
236 R A -3.4136
237 F A -3.1474
238 K A -4.1366
239 E A -4.1806
240 K A -4.1546
241 E A -3.3690
242 I A -2.3068
243 G A -2.0884
244 E A -1.9004
245 G A 0.0000
246 M A 0.0000
247 V A 0.0000
248 F A 0.0000
249 D A -1.2231
250 V A 0.0000
251 N A -1.0514
252 S A -0.6646
253 L A 0.0000
254 Y A 0.0157
255 P A 0.0000
256 A A 0.0000
257 Q A 0.0000
258 M A 0.0000
259 Y A -0.6031
260 S A -0.3885
261 R A -0.3139
262 L A 0.2733
263 L A 0.0000
264 P A 0.0000
265 Y A -0.4007
266 G A 0.0000
267 E A -1.6002
268 P A 0.0365
269 I A 1.5195
270 V A 1.8517
271 F A 0.4538
272 E A -1.4102
273 G A -1.5030
274 K A -1.5542
275 Y A 0.3139
276 V A 1.4705
277 W A 0.9522
278 D A -0.9847
279 E A -2.5180
280 D A -2.8551
281 Y A 0.0000
282 P A -1.0171
283 L A 0.0000
284 H A 0.0000
285 I A 0.0000
286 Q A 0.0000
287 H A -0.7985
288 I A 0.0000
289 R A -1.1763
290 C A 0.0000
291 E A -0.9227
292 F A 0.0000
293 E A -2.3618
294 L A -2.3630
295 K A -2.6665
296 E A -2.5382
297 G A -1.2724
298 Y A -0.9512
299 I A 0.0000
300 P A 0.0000
301 T A -0.3662
302 I A 0.0000
303 Q A -1.4778
304 I A -1.6922
305 K A -2.8727
306 R A -2.8353
307 S A -1.8933
308 R A -1.8219
309 F A -0.0281
310 Y A -1.3995
311 K A -2.9813
312 G A -2.8832
313 N A -2.7239
314 E A -2.9878
315 Y A -1.4901
316 L A -1.6073
317 K A -2.4069
318 S A -1.8488
319 S A 0.0000
320 G A -0.8662
321 G A -0.6104
322 E A -0.3230
323 I A 0.4520
324 A A 0.0000
325 D A -1.3349
326 L A -0.2173
327 W A 0.0467
328 L A 0.0000
329 S A 0.0000
330 N A -0.7777
331 V A 0.0000
332 D A -1.0912
333 L A 0.0000
334 E A -2.7638
335 L A 0.0000
336 M A 0.0000
337 K A -3.1009
338 E A -3.1559
339 H A 0.0000
340 Y A 0.0000
341 D A -2.4728
342 L A -0.9003
343 Y A -0.2479
344 N A -0.8973
345 V A -0.4132
346 E A -2.0857
347 Y A -1.2448
348 I A -0.8162
349 S A -0.7347
350 G A 0.0000
351 L A 0.0000
352 K A 0.3129
353 F A 0.0000
354 K A -1.4411
355 A A -0.6522
356 T A -0.0201
357 T A -0.1662
358 G A -0.7327
359 L A -0.3705
360 F A 0.0000
361 K A -2.4816
362 D A -3.0673
363 F A 0.0000
364 I A 0.0000
365 D A -2.7496
366 K A -2.2284
367 W A -0.9262
368 T A -0.5614
369 Y A 0.5145
370 I A 0.0552
371 K A -0.5480
372 T A -0.3330
373 T A -0.1088
374 S A -0.8886
375 E A -2.0175
376 G A -1.4822
377 A A 0.0000
378 I A -0.4976
379 K A -1.2008
380 Q A -0.9939
381 L A 0.0000
382 A A 0.0000
383 K A -1.0198
384 L A -0.4514
385 M A 0.0000
386 L A 0.0000
387 N A -0.8632
388 S A -0.5550
389 L A 0.0000
390 Y A -0.2313
391 G A -0.5968
392 K A -0.6934
393 F A 0.0000
394 A A 0.0000
395 S A -0.9178
396 N A -1.5313
397 P A 0.0000
398 D A -1.7007
399 V A -0.8627
400 T A 0.0000
401 G A -0.6972
402 K A -0.1579
403 V A -0.0443
404 P A 0.0000
405 Y A -0.2600
406 L A -0.7548
407 K A -1.7949
408 E A -2.7491
409 N A -2.4052
410 G A -1.6090
411 A A 0.0000
412 L A 0.0000
413 G A 0.0000
414 F A 0.1511
415 R A -1.0079
416 L A -0.1556
417 G A -1.4235
418 E A -2.9888
419 E A -3.2997
420 E A -3.1598
421 T A -1.9731
422 K A -1.8995
423 D A -2.1322
424 P A 0.0000
425 V A -0.7535
426 Y A 0.0000
427 T A 0.0000
428 P A 0.0000
429 M A 0.0000
430 G A 0.0000
431 V A 0.0000
432 F A 0.0000
433 I A 0.0000
434 T A 0.0000
435 A A 0.0000
436 W A 0.2088
437 A A 0.0000
438 R A 0.0000
439 Y A 0.0997
440 T A 0.1144
441 T A 0.0000
442 I A 0.0000
443 T A 0.0231
444 A A 0.0000
445 A A 0.0000
446 Q A -0.3394
447 A A -0.0499
448 C A 0.0000
449 Y A -0.7474
450 D A -1.8856
451 R A -1.2174
452 I A 0.0000
453 I A 0.0000
454 Y A 0.0000
455 C A 0.0000
456 D A -0.8115
457 T A -0.5770
458 D A -0.8615
459 S A -0.8306
460 I A 0.0000
461 H A 0.0000
462 L A 0.0000
463 T A -1.1279
464 G A -1.2093
465 T A -1.3025
466 E A -1.9476
467 I A -1.1009
468 P A 0.0000
469 D A -1.9447
470 V A 0.3120
471 I A 0.0000
472 K A -2.1871
473 D A -1.9537
474 I A -0.0016
475 V A -0.7961
476 D A -1.4330
477 P A -1.7259
478 K A -2.3565
479 K A -1.8176
480 L A -0.6296
481 G A -0.2299
482 Y A -0.2309
483 W A 0.0000
484 A A -1.2257
485 H A -1.4528
486 E A -2.1013
487 S A 0.0000
488 T A 0.0000
489 F A 0.0000
490 K A -1.8821
491 R A -2.1140
492 A A 0.0000
493 K A -2.3885
494 Y A 0.0000
495 L A 0.0000
496 R A -2.0193
497 Q A -1.9941
498 K A -2.1400
499 T A 0.0000
500 Y A 0.0000
501 I A 0.0000
502 Q A 0.0000
503 D A 0.0000
504 I A -0.8370
505 Y A 0.0000
506 M A -1.2704
507 K A -1.9044
508 E A -2.2856
509 V A -0.5993
510 D A -2.0280
511 G A -1.9453
512 K A -2.0595
513 L A -1.0115
514 V A -0.9020
515 E A -1.6810
516 G A -1.7164
517 S A -1.7928
518 P A -1.6468
519 D A -2.5884
520 D A -3.0012
521 Y A -1.5764
522 T A -1.1414
523 D A -1.3170
524 I A -0.4853
525 K A -1.1965
526 F A -0.3733
527 S A -0.6293
528 V A -1.3902
529 K A -2.0704
530 C A 0.0000
531 A A -0.9977
532 G A -1.0155
533 M A 0.0000
534 T A -1.7094
535 D A -3.0423
536 K A -2.8903
537 I A 0.0000
538 K A -2.7781
539 K A -2.9578
540 E A -2.2711
541 V A 0.0000
542 T A -1.2812
543 F A 0.0000
544 E A -2.1747
545 N A -1.4532
546 F A 0.0000
547 K A -1.5256
548 V A 0.1148
549 G A -0.5063
550 F A 0.0000
551 S A -1.0029
552 R A -2.0289
553 K A -2.6025
554 M A -2.2637
555 K A -2.2737
556 P A -1.3323
557 K A -1.0966
558 P A -0.2045
559 V A 0.4214
560 Q A 0.0992
561 V A 0.0000
562 P A -1.0752
563 G A -0.6538
564 G A 0.0000
565 V A 0.0000
566 V A 0.0000
567 L A 0.6732
568 V A -0.2647
569 D A -2.1701
570 D A -2.1752
571 T A -1.8336
572 F A -1.2049
573 T A -0.8153
574 I A 0.0000
575 K A -1.4310
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Laboratory of Theory of Biopolymers 2018