Project name: PTB

Status: done

Started: 2026-06-11 01:49:12
Settings
Chain sequence(s) A: HKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEAKDAFLGSFLYEYSRRHPEYAVSVLLRLAKEYEATLEECCAKDDPHACYSTVFDKLKHLVDEPQNLIKQNCDQFEKLGEYGFQNALIVRYTRKVPQVSTPTLVEVSRSLGKVGTRCCTKPESERMPCTEDYLSLILNRLCVLHEKTPVSEKVTKCCTESLVNRRPCFSALTPDETYVPKAFDEKLFTFHADICTLPDTEKQIKKQTALVELLKHKPKATEEQLKTVMENFVAFVDKCCAADDKEACFAVEGPKLVVSTQTALA
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                                          (00:10:32)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:40)
Show buried residues

Minimal score value
-3.8009
Maximal score value
3.9445
Average score
-0.5292
Total score value
-306.9546

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
3 H A -2.3005
4 K A -2.5686
5 S A -1.6209
6 E A -1.6658
7 I A 0.5678
8 A A -0.1233
9 H A -1.2217
10 R A -1.7267
11 F A 0.1345
12 K A -1.8121
13 D A -2.0306
14 L A -0.4909
15 G A -2.0608
16 E A -2.9074
17 E A -2.8856
18 H A -2.0135
19 F A 0.1280
20 K A -0.9756
21 G A 0.6145
22 L A 2.6895
23 V A 3.5142
24 L A 3.6974
25 I A 3.9445
26 A A 2.5649
27 F A 2.0421
28 S A 0.1968
29 Q A -0.4159
30 Y A 0.9157
31 L A 1.1605
32 Q A -0.8381
33 Q A -0.8773
34 C A 0.5305
35 P A 0.0139
36 F A 0.4541
37 D A -1.9651
38 E A -2.6400
39 H A -1.1807
40 V A 0.7991
41 K A -0.3071
42 L A 1.5439
43 V A 1.3647
44 N A -0.3156
45 E A -0.9472
46 L A 0.7612
47 T A 0.0197
48 E A -1.0841
49 F A 0.5597
50 A A -0.2156
51 K A -0.9797
52 T A 0.1551
53 C A 1.2545
54 V A 1.2542
55 A A -0.3760
56 D A -2.3767
57 E A -2.7537
58 S A -1.7473
59 H A -1.5172
60 A A -0.8721
61 G A -1.0798
62 C A -0.7279
63 E A -2.0572
64 K A -1.7621
65 S A -0.8509
66 L A -0.0900
67 H A -0.5666
68 T A -0.6728
69 L A -0.0224
70 F A 0.9728
71 G A -0.5741
72 D A -1.6836
73 E A -1.0210
74 L A 0.5499
75 C A 0.1239
76 K A -0.9396
77 V A 1.4034
78 A A 0.9476
79 S A 0.3882
80 L A 0.4011
81 R A -1.8739
82 E A -2.1543
83 T A -1.1278
84 Y A 0.0414
85 G A -0.9165
86 D A -1.3887
87 M A -0.1819
88 A A -1.2335
89 D A -1.7361
90 C A -1.1839
91 C A -0.7457
92 E A -2.4292
93 K A -2.9846
94 Q A -3.1901
95 E A -3.5509
96 P A -2.9299
97 E A -3.3481
98 R A -2.6342
99 N A -1.4945
100 E A -1.2682
101 C A 1.1725
102 F A 1.6051
103 L A 1.2281
104 S A -0.2382
105 H A -1.9437
106 K A -3.4470
107 D A -3.7681
108 D A -3.5461
109 S A -2.2628
110 P A -1.6239
111 D A -1.6889
112 L A 0.2497
113 P A -0.4442
114 K A -1.3764
115 L A -0.1738
116 K A -1.9401
117 P A -2.2779
118 D A -2.7078
119 P A -2.0212
120 N A -1.4496
121 T A -0.0307
122 L A 1.0259
123 C A 0.0591
124 D A -1.7580
125 E A -1.8213
126 F A -0.3148
127 K A -1.7592
128 A A -2.3150
129 D A -3.6112
130 E A -3.7284
131 K A -3.2329
132 K A -2.1924
133 F A 0.9674
134 W A 0.9391
135 G A 0.4336
136 K A 0.0795
137 Y A 1.9253
138 L A 2.0397
139 Y A 1.3053
140 E A -0.4074
141 I A 1.2256
142 A A -0.7461
143 R A -2.8748
144 R A -3.2426
145 H A -2.0046
146 P A -0.0594
147 Y A 2.2468
148 F A 3.0371
149 Y A 2.2749
150 A A 1.0166
151 P A 0.9154
152 E A 0.1922
153 L A 2.0458
154 L A 2.6867
155 Y A 2.5467
156 Y A 1.6167
157 A A 0.2463
158 N A -1.3441
159 K A -1.8115
160 Y A -0.3139
161 N A -0.5971
162 G A 0.4441
163 V A 2.0242
164 F A 1.6625
165 Q A -0.4750
166 E A -1.5777
167 C A -0.0683
168 C A -0.3660
169 Q A -1.6774
170 A A -1.8477
171 E A -3.5006
172 D A -3.7302
173 K A -3.2554
174 G A -1.5581
175 A A 0.3774
176 C A 1.5016
177 L A 2.3492
178 L A 2.2109
179 P A 0.4977
180 K A -0.7198
181 I A 0.6800
182 E A -1.2158
183 T A -0.2515
184 M A 0.1398
185 R A -1.1133
186 E A -2.1208
187 K A -1.3764
188 V A 0.4185
189 L A 1.0368
190 T A 0.2217
191 S A 0.2401
192 S A 0.0979
193 A A -1.0993
194 R A -2.6867
195 Q A -2.7726
196 R A -2.3092
197 L A -0.6827
198 R A -1.3128
199 C A 0.0335
200 A A 0.1697
201 S A 0.4242
202 I A 1.2397
203 Q A -0.8156
204 K A -0.9804
205 F A 0.3803
206 G A -1.2427
207 E A -2.5489
208 R A -2.7273
209 A A -1.3521
210 L A -0.7500
211 K A -1.4059
212 A A -0.0765
213 W A 1.1438
214 S A 0.8806
215 V A 1.5990
216 A A -0.0598
217 R A -1.1021
218 L A 0.6055
219 S A -0.3364
220 Q A -1.5373
221 K A -1.5438
222 F A 0.2834
223 P A -0.7406
224 K A -1.8961
225 A A -0.8980
226 E A -1.2452
227 F A 1.5662
228 V A 1.9725
229 E A 0.1344
230 V A 1.4545
231 T A 0.2150
232 K A -0.3220
233 L A 1.5029
234 V A 1.5026
235 T A -0.0204
236 D A -0.7101
237 L A 0.7534
238 T A -0.0959
239 K A -0.7822
240 V A 0.5757
241 H A -1.4673
242 K A -2.5668
243 E A -2.3649
244 C A -0.5056
245 C A -0.5741
246 H A -1.3111
247 G A -1.1070
248 D A -1.1375
249 L A 0.7905
250 L A 1.0878
251 E A -0.7148
252 C A -0.2129
253 A A -1.4590
254 D A -2.9044
255 D A -3.6228
256 R A -3.3682
257 A A -1.9522
258 D A -1.7846
259 L A 0.2994
260 A A 0.0730
261 K A -0.3724
262 Y A 1.0028
263 I A 0.2688
264 C A 0.0828
265 D A -1.8831
266 N A -2.0642
267 Q A -2.4513
268 D A -1.9722
269 T A -0.4126
270 I A 0.7000
271 S A -0.7065
272 S A -1.2803
273 K A -1.9247
274 L A -0.2619
275 K A -1.8054
276 E A -2.0213
277 C A -0.9162
278 C A -1.0042
279 D A -2.5286
280 K A -2.0975
281 P A -1.1353
282 L A 0.2364
283 L A 0.7745
284 E A -0.5547
285 K A -1.4856
286 S A -0.5405
287 H A -0.3714
288 C A 0.6381
289 I A 0.8899
290 A A -0.9523
291 E A -1.5885
292 V A -0.4357
293 E A -2.4246
294 K A -2.9383
295 D A -2.4664
296 A A -0.8602
297 I A 0.8507
298 P A -0.6807
299 E A -1.6541
300 N A -1.2575
301 L A 0.5982
302 P A 0.4533
303 P A 0.1579
304 L A -0.0065
305 T A -0.4966
306 A A -0.3905
307 D A -1.0433
308 F A 0.3211
309 A A -0.9018
310 E A -2.8855
311 D A -3.3519
312 K A -3.3368
313 D A -2.4792
314 V A -0.2903
315 C A -0.3427
316 K A -2.1363
317 N A -1.5376
318 Y A -0.7262
319 Q A -2.3960
320 E A -3.2506
321 A A -1.9598
322 K A -2.9775
323 D A -2.1178
324 A A 0.1568
325 F A 1.8185
326 L A 1.9838
327 G A 1.1477
328 S A 1.1720
329 F A 2.1732
330 L A 1.8227
331 Y A 1.0092
332 E A -0.2682
333 Y A -0.0161
334 S A -0.9463
335 R A -2.4985
336 R A -3.2531
337 H A -2.6803
338 P A -1.7141
339 E A -1.6478
340 Y A 0.6380
341 A A 1.3399
342 V A 2.5049
343 S A 2.2089
344 V A 3.2913
345 L A 3.0407
346 L A 2.1140
347 R A -0.3163
348 L A 0.7982
349 A A -0.8589
350 K A -2.6307
351 E A -2.4272
352 Y A -0.8967
353 E A -1.9293
354 A A -1.0543
355 T A -0.5592
356 L A -0.5103
357 E A -1.9727
358 E A -1.9079
359 C A -0.5199
360 C A 0.0032
361 A A -1.2922
362 K A -2.9417
363 D A -3.6356
364 D A -3.5320
365 P A -2.2156
366 H A -1.4518
367 A A -0.0531
368 C A 1.0908
369 Y A 1.6765
370 S A 1.2512
371 T A 1.0631
372 V A 1.6421
373 F A 0.8176
374 D A -1.5882
375 K A -1.5884
376 L A -0.4040
377 K A -1.3919
378 H A -0.8400
379 L A 0.4685
380 V A -0.6162
381 D A -2.2198
382 E A -2.8217
383 P A -2.4105
384 Q A -1.6848
385 N A -1.1994
386 L A 0.5381
387 I A 1.0304
388 K A -1.3270
389 Q A -1.9967
390 N A -2.0290
391 C A -1.0663
392 D A -2.3948
393 Q A -1.7002
394 F A -0.0802
395 E A -1.7323
396 K A -2.1217
397 L A -0.1373
398 G A -0.9878
399 E A -0.9886
400 Y A 0.7615
401 G A 0.3066
402 F A 0.9228
403 Q A -0.4127
404 N A -0.1913
405 A A 1.0615
406 L A 2.2613
407 I A 2.8112
408 V A 2.0379
409 R A -0.0713
410 Y A 0.3098
411 T A -0.6808
412 R A -1.9951
413 K A -1.8824
414 V A 0.0509
415 P A -0.1236
416 Q A -0.4567
417 V A 1.0674
418 S A 0.1660
419 T A 0.1899
420 P A 0.4308
421 T A 0.7604
422 L A 1.9038
423 V A 1.6259
424 E A -0.4241
425 V A 0.9946
426 S A -0.2863
427 R A -1.5668
428 S A -0.4699
429 L A 0.8683
430 G A -0.7336
431 K A -1.2617
432 V A 0.2777
433 G A -0.7523
434 T A -0.7949
435 R A -1.3353
436 C A -0.1649
437 C A -0.1201
438 T A -0.8301
439 K A -1.9922
440 P A -1.9925
441 E A -3.2679
442 S A -2.6635
443 E A -3.0055
444 R A -2.4099
445 M A -0.3694
446 P A -0.8675
447 C A -0.7529
448 T A -0.6940
449 E A -2.1165
450 D A -1.5522
451 Y A 1.6408
452 L A 2.4012
453 S A 1.4834
454 L A 2.7668
455 I A 3.0242
456 L A 2.2509
457 N A 0.0643
458 R A -0.5074
459 L A 1.3598
460 C A 1.7081
461 V A 2.1849
462 L A 1.4104
463 H A -0.7298
464 E A -2.6429
465 K A -2.6911
466 T A -1.5822
467 P A -0.6402
468 V A 0.7733
469 S A -0.5974
470 E A -2.0018
471 K A -1.6886
472 V A 0.0654
473 T A -0.5086
474 K A -1.0947
475 C A 0.2490
476 C A 0.1229
477 T A -0.7904
478 E A -1.3010
479 S A 0.0377
480 L A 1.3354
481 V A 1.2359
482 N A -0.7926
483 R A -2.2010
484 R A -2.1461
485 P A -0.6193
486 C A 1.3366
487 F A 2.3200
488 S A 1.2832
489 A A 1.2832
490 L A 1.5635
491 T A 0.2159
492 P A -0.3530
493 D A -1.9883
494 E A -2.0505
495 T A -0.5248
496 Y A 0.9020
497 V A 1.2930
498 P A 0.0988
499 K A -0.9226
500 A A -0.6602
501 F A -0.0612
502 D A -2.1490
503 E A -2.4438
504 K A -1.5579
505 L A 1.1660
506 F A 1.9839
507 T A 1.0647
508 F A 1.9809
509 H A 0.6242
510 A A 0.0037
511 D A -0.3704
512 I A 1.4251
513 C A 1.0118
514 T A 0.3337
515 L A -0.1139
516 P A -1.4622
517 D A -2.5447
518 T A -2.0021
519 E A -2.3807
520 K A -2.9756
521 Q A -2.8312
522 I A -0.9717
523 K A -2.8663
524 K A -2.8813
525 Q A -2.0417
526 T A -0.9640
527 A A -0.6395
528 L A 0.2977
529 V A 0.4369
530 E A -0.9634
531 L A 1.0187
532 L A 1.2044
533 K A -1.5861
534 H A -2.1980
535 K A -3.0887
536 P A -2.3425
537 K A -2.4721
538 A A -1.7663
539 T A -1.9671
540 E A -3.1116
541 E A -3.1171
542 Q A -2.3291
543 L A -0.3207
544 K A -0.9557
545 T A 0.4105
546 V A 1.4353
547 M A 0.7291
548 E A -0.7848
549 N A -0.3628
550 F A 1.8414
551 V A 2.8633
552 A A 2.2573
553 F A 2.5868
554 V A 2.0553
555 D A -0.7299
556 K A -1.4078
557 C A 0.4803
558 C A 0.0142
559 A A 0.2615
560 A A -0.9908
561 D A -3.0665
562 D A -3.7126
563 K A -3.8009
564 E A -2.7716
565 A A -0.6509
566 C A 1.1166
567 F A 2.3033
568 A A 0.9445
569 V A 0.0429
570 E A -1.9735
571 G A -1.5529
572 P A -1.0092
573 K A -0.5370
574 L A 2.1227
575 V A 2.8364
576 V A 2.5841
577 S A 0.8829
578 T A -0.2754
579 Q A -0.8300
580 T A -0.2083
581 A A 0.4119
582 L A 1.3512
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Laboratory of Theory of Biopolymers 2018