Project name: PBS1

Status: done

Started: 2026-07-04 18:31:02
Settings
Chain sequence(s) A: MSPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLEFPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLDIRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHPDFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAWPLQGWQATFGGGDHPPKSDLEVLFQGPLGSTDPSQFNDGFPTNVQPGECYSRCLAPAVYEDVEEQIEIAPAMSRTEVIPAEYEWVDEQVVAQEASEKIETIPARFEWQETDVVVKDGSEEIKVIPARYEWVEEQVVVKEATEELRPVEAKYDWVNEQVMVSPEVVTVTITNPGYEEVREQVLVKAPSAKWIKKTTHCSPEDIKMGLTDCDTLCYVAVPAMYKTVIKKVPKDCYGPSMSGCRQEVVIPAEYKNVRKKVVVEPARTETVTIPPEYRTVRKQVMVSPARTDVVTIPPVTRKIRKKVMVAPAQSRAIPVPPEYKTVKVKRLVKPA
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                                          (00:14:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:17)
Show buried residues

Minimal score value
-3.8328
Maximal score value
2.5273
Average score
-0.9148
Total score value
-486.6727

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 0.5617
2 S A -0.5004
3 P A 0.0000
4 I A -0.7832
5 L A 0.0000
6 G A 0.0000
7 Y A 0.0000
8 W A -0.5592
9 K A -1.1063
10 I A 0.0000
11 K A 0.0000
12 G A 0.0000
13 L A 0.2773
14 V A 0.0000
15 Q A 0.0000
16 P A 0.0000
17 T A 0.0000
18 R A 0.0000
19 L A 0.0000
20 L A 0.0000
21 L A 0.0000
22 E A -1.3943
23 Y A -0.7854
24 L A -0.9933
25 E A -2.2882
26 E A -2.0479
27 K A -2.4442
28 Y A -1.7438
29 E A -1.9525
30 E A -1.5148
31 H A -0.6400
32 L A -0.5031
33 Y A 0.0000
34 E A -2.6971
35 R A -3.7003
36 D A -3.6780
37 E A -3.5384
38 G A -3.3684
39 D A -3.8328
40 K A -3.6797
41 W A 0.0000
42 R A -3.7702
43 N A -3.3026
44 K A -2.4873
45 K A -1.4614
46 F A -0.0589
47 E A -1.6271
48 L A -0.8977
49 G A -0.8742
50 L A 0.0000
51 E A -0.9833
52 F A 0.6543
53 P A -0.5305
54 N A -1.1694
55 L A -0.4197
56 P A 0.0000
57 Y A 0.0000
58 Y A 0.0000
59 I A 0.0000
60 D A -0.6707
61 G A -1.1849
62 D A -1.9966
63 V A -0.8376
64 K A -1.1643
65 L A -0.5832
66 T A -0.7559
67 Q A -1.0301
68 S A -0.6464
69 M A -0.3878
70 A A -0.4769
71 I A 0.0000
72 I A 0.0000
73 R A -1.4352
74 Y A -1.1506
75 I A 0.0000
76 A A 0.0000
77 D A -3.1141
78 K A -2.7424
79 H A -2.2184
80 N A -2.5177
81 M A 0.0000
82 L A -1.8825
83 G A -1.9317
84 G A -1.3227
85 C A -1.2513
86 P A -1.8603
87 K A -2.9037
88 E A -2.7568
89 R A -2.4163
90 A A -1.7820
91 E A -2.1013
92 I A 0.0000
93 S A -0.8708
94 M A -0.1544
95 L A 0.0000
96 E A 0.0000
97 G A -0.5352
98 A A -0.4160
99 V A 0.0000
100 L A -0.4225
101 D A -1.4862
102 I A 0.0000
103 R A 0.0000
104 Y A -0.1993
105 G A -0.7354
106 V A 0.0000
107 S A -0.5835
108 R A -1.3976
109 I A 0.0000
110 A A 0.0000
111 Y A -0.5062
112 S A -1.6122
113 K A -2.6485
114 D A -3.0188
115 F A 0.0000
116 E A -2.7387
117 T A -1.7921
118 L A -1.5098
119 K A -1.2610
120 V A -0.6881
121 D A -1.8591
122 F A -0.9399
123 L A -0.8764
124 S A -1.3348
125 K A -2.2573
126 L A 0.0000
127 P A -1.7895
128 E A -2.7180
129 M A -1.7485
130 L A 0.0000
131 K A -2.5739
132 M A -1.3822
133 F A 0.0000
134 E A -1.6945
135 D A -2.2497
136 R A -1.7626
137 L A 0.0000
138 C A -1.1638
139 H A -1.8871
140 K A -2.5978
141 T A -1.9647
142 Y A 0.0000
143 L A 0.0000
144 N A -1.6994
145 G A -2.0798
146 D A -2.8299
147 H A -2.1195
148 V A 0.0000
149 T A 0.0000
150 H A 0.0000
151 P A 0.0000
152 D A 0.0000
153 F A 0.0000
154 M A 0.0000
155 L A 0.0000
156 Y A 0.0000
157 D A 0.0000
158 A A 0.0000
159 L A 0.0000
160 D A -0.1568
161 V A 0.0000
162 V A 0.0000
163 L A 0.3267
164 Y A 0.2522
165 M A 0.0000
166 D A 0.0831
167 P A 0.3875
168 M A 0.4082
169 C A 0.0101
170 L A 0.0000
171 D A -1.4808
172 A A -0.9422
173 F A 0.0000
174 P A -0.5434
175 K A -1.1190
176 L A 0.0000
177 V A -0.2500
178 C A -0.3382
179 F A 0.0000
180 K A 0.0000
181 K A -2.2800
182 R A -2.3492
183 I A 0.0000
184 E A -1.8413
185 A A -1.6731
186 I A 0.0000
187 P A -1.0686
188 Q A -1.4528
189 I A 0.0000
190 D A -1.9989
191 K A -2.6619
192 Y A 0.0000
193 L A -1.5745
194 K A -2.5354
195 S A -1.8612
196 S A -1.3929
197 K A -1.7980
198 Y A -0.9428
199 I A -0.1605
200 A A 0.0131
201 W A -0.3744
202 P A 0.0000
203 L A 0.0000
204 Q A 0.0000
205 G A -0.7713
206 W A -1.4577
207 Q A -1.4468
208 A A 0.0000
209 T A -0.9791
210 F A 0.0000
211 G A 0.0000
212 G A -0.8640
213 G A -1.7480
214 D A -2.5581
215 H A -1.8801
216 P A -1.2596
217 P A -1.6584
218 K A -2.1539
219 S A -1.1766
220 D A -0.3181
221 L A -0.0854
222 E A -1.0087
223 V A 1.0312
224 L A 1.7402
225 F A 1.6043
226 Q A -0.1393
227 G A -0.1992
228 P A 0.0386
229 L A 0.7352
230 G A -0.1977
231 S A -0.7725
232 T A -0.5365
233 D A -1.4478
234 P A -1.7100
235 S A -1.9245
236 Q A -2.3605
237 F A -1.8223
238 N A -2.6971
239 D A -2.9261
240 G A -1.7021
241 F A 0.0000
242 P A -1.1050
243 T A -1.2735
244 N A -1.4897
245 V A -1.0615
246 Q A -1.5248
247 P A -0.8279
248 G A -0.6922
249 E A -0.6620
250 C A 0.1067
251 Y A -0.1455
252 S A -1.0168
253 R A -0.9873
254 C A 0.0306
255 L A 0.8031
256 A A 0.8431
257 P A 0.8693
258 A A 1.1461
259 V A 1.9440
260 Y A 1.0981
261 E A -1.3231
262 D A -2.1627
263 V A -0.9760
264 E A -2.5042
265 E A -2.6346
266 Q A -1.5196
267 I A 0.3920
268 E A -0.4091
269 I A 1.5296
270 A A 0.7784
271 P A 0.0804
272 A A 0.2049
273 M A 0.4515
274 S A -0.8240
275 R A -1.9849
276 T A -1.1065
277 E A -0.9903
278 V A 1.5872
279 I A 1.8609
280 P A 0.4462
281 A A -0.2003
282 E A -1.4807
283 Y A -0.6430
284 E A -1.4523
285 W A -0.7030
286 V A -1.7447
287 D A -3.0558
288 E A -2.5178
289 Q A -2.0353
290 V A -0.4654
291 V A -0.1773
292 A A -1.0899
293 Q A -2.3411
294 E A -2.3975
295 A A -1.6932
296 S A -1.7824
297 E A -2.0904
298 K A -1.8505
299 I A -0.4457
300 E A -1.3501
301 T A -0.4646
302 I A 0.2034
303 P A -0.2072
304 A A -0.0915
305 R A -0.4953
306 F A 0.8746
307 E A -0.9009
308 W A -1.2018
309 Q A -2.3085
310 E A -3.5642
311 T A -2.6739
312 D A -2.6205
313 V A -0.3896
314 V A 0.4320
315 V A 0.1836
316 K A -1.4894
317 D A -1.8919
318 G A -1.3142
319 S A -1.5818
320 E A -1.3752
321 E A -1.2752
322 I A 0.4643
323 K A -0.3244
324 V A 0.9622
325 I A -0.1976
326 P A -0.4534
327 A A -0.5144
328 R A -1.0364
329 Y A 0.2519
330 E A -0.6875
331 W A -0.4575
332 V A -1.1626
333 E A -2.8173
334 E A -2.4905
335 Q A -2.0610
336 V A -0.6416
337 V A -0.4077
338 V A -1.1001
339 K A -2.7141
340 E A -2.5389
341 A A -1.7379
342 T A -1.8136
343 E A -2.3964
344 E A -2.3805
345 L A -1.1325
346 R A -2.5184
347 P A -1.8966
348 V A -1.8121
349 E A -2.6110
350 A A -1.6161
351 K A -1.6157
352 Y A -0.3849
353 D A -1.2481
354 W A -0.9580
355 V A -1.6197
356 N A -3.0975
357 E A -3.1167
358 Q A -2.5219
359 V A -0.6193
360 M A 0.3147
361 V A 0.9224
362 S A 0.1225
363 P A -0.3340
364 E A -0.5079
365 V A 1.8354
366 V A 2.1886
367 T A 1.4101
368 V A 0.7972
369 T A 0.1917
370 I A 0.6382
371 T A -0.3145
372 N A -1.0891
373 P A -1.1713
374 G A -1.3620
375 Y A -1.2927
376 E A -2.2950
377 E A -2.9247
378 V A -1.9392
379 R A -2.7829
380 E A -2.1112
381 Q A -1.3840
382 V A -0.3095
383 L A 0.5568
384 V A 0.2703
385 K A -0.8109
386 A A -0.3004
387 P A -0.3835
388 S A -0.7020
389 A A -0.5823
390 K A -1.1276
391 W A -0.4932
392 I A -0.4088
393 K A -2.0837
394 K A -2.0892
395 T A -1.3853
396 T A -1.5080
397 H A -1.4250
398 C A -1.1275
399 S A -0.8154
400 P A -1.0866
401 E A -1.9409
402 D A -0.5855
403 I A 0.0230
404 K A -1.2879
405 M A 0.0326
406 G A 0.1511
407 L A 0.2999
408 T A -0.1421
409 D A -1.4972
410 C A 0.0000
411 D A -1.7741
412 T A -1.3311
413 L A 0.0000
414 C A 0.0000
415 Y A -0.2113
416 V A 0.1446
417 A A -0.1483
418 V A 0.0158
419 P A -0.0063
420 A A 0.2002
421 M A 0.4856
422 Y A 0.4061
423 K A -1.2049
424 T A -1.0796
425 V A -0.8666
426 I A -0.8762
427 K A -2.0720
428 K A -2.6292
429 V A -1.3712
430 P A -1.4541
431 K A -2.2838
432 D A -2.0548
433 C A -0.9706
434 Y A 0.0994
435 G A -0.1265
436 P A -0.0812
437 S A -0.0638
438 M A 0.7109
439 S A -0.0350
440 G A -0.3537
441 C A -1.2270
442 R A -2.0003
443 Q A -1.5116
444 E A -0.8152
445 V A 1.3565
446 V A 2.5273
447 I A 1.8672
448 P A 0.2802
449 A A -0.5188
450 E A -1.3909
451 Y A -0.5448
452 K A -2.2345
453 N A -2.9040
454 V A -2.6796
455 R A -3.5934
456 K A -2.9115
457 K A -1.9891
458 V A -0.3231
459 V A 0.7130
460 V A 0.4312
461 E A -1.2679
462 P A -1.0514
463 A A -1.8654
464 R A -2.5300
465 T A -1.9608
466 E A -2.1658
467 T A -1.4884
468 V A -0.8590
469 T A -0.6335
470 I A -0.5848
471 P A -0.9905
472 P A -1.5875
473 E A -2.3579
474 Y A -1.0468
475 R A -1.8083
476 T A -1.8887
477 V A -1.9623
478 R A -2.8686
479 K A -2.3324
480 Q A -1.0358
481 V A 0.1869
482 M A 0.8460
483 V A 1.2824
484 S A -0.0760
485 P A -0.5710
486 A A -0.8501
487 R A -1.4554
488 T A -0.3393
489 D A -0.3235
490 V A 1.2326
491 V A 1.4039
492 T A 0.4823
493 I A 0.4111
494 P A -0.3051
495 P A -0.3022
496 V A 0.5510
497 T A -0.6224
498 R A -2.1108
499 K A -3.2199
500 I A -2.2596
501 R A -3.4157
502 K A -2.9107
503 K A -2.0903
504 V A -0.1651
505 M A 1.3002
506 V A 1.4988
507 A A 0.4455
508 P A -0.0161
509 A A -0.5891
510 Q A -1.5070
511 S A -1.2530
512 R A -2.2170
513 A A -1.2565
514 I A -0.8149
515 P A -0.7185
516 V A -0.5723
517 P A -0.9399
518 P A -1.5112
519 E A -2.1391
520 Y A -0.7861
521 K A -1.6241
522 T A -1.6162
523 V A -1.3808
524 K A -2.6547
525 V A -1.8313
526 K A -2.0553
527 R A -1.8802
528 L A -0.3488
529 V A -0.3664
530 K A -1.5467
531 P A -0.6295
532 A A 0.2652
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Laboratory of Theory of Biopolymers 2018