Project name: GSHAGGRESCAN3D

Status: done

Started: 2024-04-18 05:56:01
Settings
Chain sequence(s) A: MPPRLKAEEIQVAQLENDFERHYRNYLAEKYGTKLQAISGIHYNMELGKDLVEALFQESGQTDMIAFKNALYLKLAQNYLRYRWVITYLFGASPIAEQGFFDQEVPEPVRSFRNSDHGYVNKEEIQVSFVSLEDYVSAIETYIEQGDLNAEKEFYSAVRFRGQKVNRSFLDKGITYLEFRNFDLNPFERIGISQTTMDTVHLLILAFLWLDSPENVDQALAQGHALNEKIALSHPLEPLPSEAKTQDIVTALDQLVQHFGLGDYHQDLVKQVKAAFADPNQTLSAQLLPYIKDKSLAEFALNKALAYHDYDWTAHYALKGYEEMELSTQMLLFDAIQKGIHFEILDEQDQFLKLWHQDHVEYVKNGNMTSKDNYVVPLAMANKTVTKKILADAGFPVPSGDEFTSLEEGLAYYPLIKDKQIVVKPKSTNFGLGISIFQEPASLDNYQKALEIAFAEDTSVLVEEFIPGTEYRFFILDGRCEAVLLRVAANVIGDGKHTIRELVAQKNANPLRGRDHRSPLEIIELGDIEQLMLAQQGYTPGRHPAGR
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                                          (00:06:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:30)
Show buried residues

Minimal score value
-3.57
Maximal score value
2.9252
Average score
-0.8142
Total score value
-445.3656

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 0.1964
2 P A 0.0000
3 P A -1.0921
4 R A -2.4930
5 L A -2.4354
6 K A -3.1877
7 A A -2.3925
8 E A -3.3469
9 E A -3.3040
10 I A -2.0121
11 Q A -1.9108
12 V A -1.2481
13 A A -1.3124
14 Q A -2.1735
15 L A -2.0506
16 E A -2.6900
17 N A -2.3916
18 D A -2.1152
19 F A -0.4025
20 E A -2.1919
21 R A -2.5266
22 H A -1.7677
23 Y A -1.5874
24 R A -2.1869
25 N A -2.0715
26 Y A -1.7047
27 L A 0.0000
28 A A -1.7113
29 E A -2.2846
30 K A -1.4856
31 Y A -0.6925
32 G A -0.9835
33 T A -1.7229
34 K A -1.1242
35 L A -0.1386
36 Q A -0.5744
37 A A -0.2555
38 I A 0.0000
39 S A -0.0815
40 G A 0.0510
41 I A 0.1168
42 H A -0.8897
43 Y A -0.8155
44 N A -1.7998
45 M A -1.5439
46 E A -2.4025
47 L A 0.0000
48 G A -2.1272
49 K A -3.1737
50 D A -2.7940
51 L A -1.1077
52 V A 0.0000
53 E A -2.6350
54 A A -1.6748
55 L A -1.0025
56 F A -1.5778
57 Q A -2.4253
58 E A -2.6452
59 S A -1.7618
60 G A -1.8243
61 Q A -1.7224
62 T A -1.1577
63 D A -1.2208
64 M A -0.5406
65 I A -0.4312
66 A A -0.5017
67 F A -0.2120
68 K A -0.2567
69 N A 0.0000
70 A A 0.1307
71 L A 0.2170
72 Y A 0.0000
73 L A 0.0000
74 K A -0.3099
75 L A 0.0000
76 A A 0.0000
77 Q A 0.0000
78 N A 0.0000
79 Y A 0.0000
80 L A 0.0000
81 R A -0.8493
82 Y A 0.0000
83 R A 0.0000
84 W A 0.0000
85 V A 0.0000
86 I A 0.0000
87 T A 0.0000
88 Y A 0.0000
89 L A 0.0000
90 F A 0.2874
91 G A 0.0000
92 A A 0.2034
93 S A 0.0000
94 P A 0.0000
95 I A 0.0000
96 A A 0.0000
97 E A 0.0000
98 Q A -2.3395
99 G A -2.2629
100 F A 0.0000
101 F A -1.6067
102 D A -2.7685
103 Q A -2.8145
104 E A -2.8223
105 V A -1.2460
106 P A -0.8151
107 E A -0.9905
108 P A -0.4794
109 V A 0.0000
110 R A 0.0000
111 S A 0.0000
112 F A 0.0000
113 R A 0.0000
114 N A -0.5382
115 S A 0.0000
116 D A -1.9632
117 H A -0.8794
118 G A 0.0000
119 Y A -0.0707
120 V A -0.5362
121 N A -1.6254
122 K A -2.8098
123 E A -3.3904
124 E A -3.4112
125 I A 0.0000
126 Q A -2.2604
127 V A -0.8107
128 S A -0.6407
129 F A 0.0000
130 V A 0.3393
131 S A -0.3610
132 L A 0.0000
133 E A -2.3809
134 D A -1.9408
135 Y A 0.0000
136 V A 0.0000
137 S A -1.2980
138 A A -1.0679
139 I A 0.0000
140 E A -1.2833
141 T A -1.1300
142 Y A -1.6260
143 I A -1.5728
144 E A -2.6258
145 Q A -2.4841
146 G A -2.0698
147 D A -2.0543
148 L A 0.0000
149 N A -1.8888
150 A A -1.4213
151 E A -1.4289
152 K A -1.9867
153 E A 0.0000
154 F A 0.0000
155 Y A -0.2406
156 S A 0.0721
157 A A -0.1672
158 V A 0.0000
159 R A -0.7390
160 F A 0.0000
161 R A -1.4975
162 G A -1.4676
163 Q A -1.6201
164 K A -1.8081
165 V A -0.8202
166 N A 0.0000
167 R A -1.8261
168 S A -1.6467
169 F A 0.0000
170 L A -1.4869
171 D A -2.4680
172 K A -2.5587
173 G A 0.0000
174 I A 0.0000
175 T A -0.9527
176 Y A -1.2287
177 L A 0.0000
178 E A 0.0000
179 F A 0.0000
180 R A -0.6049
181 N A 0.0000
182 F A 0.0000
183 D A 0.0000
184 L A 0.9136
185 N A 0.3948
186 P A 0.0856
187 F A -0.0529
188 E A -0.5232
189 R A -0.6378
190 I A 1.3882
191 G A 0.0000
192 I A 0.0000
193 S A -0.5676
194 Q A -1.2983
195 T A -0.6334
196 T A -0.4422
197 M A -0.4323
198 D A -0.5808
199 T A 0.0000
200 V A 0.0000
201 H A -0.3033
202 L A 0.0000
203 L A 0.0000
204 I A 0.0000
205 L A 0.4948
206 A A 0.0000
207 F A 0.0000
208 L A 0.2100
209 W A 0.1730
210 L A -0.4492
211 D A -1.8838
212 S A -1.5346
213 P A 0.0000
214 E A -2.7650
215 N A -2.5222
216 V A -1.6072
217 D A -2.1686
218 Q A -2.6843
219 A A -2.0381
220 L A 0.0000
221 A A -1.5104
222 Q A -1.9801
223 G A 0.0000
224 H A -1.4778
225 A A -1.2351
226 L A 0.0000
227 N A 0.0000
228 E A -1.5681
229 K A -1.5135
230 I A 0.0000
231 A A 0.0000
232 L A -0.6116
233 S A -0.8866
234 H A -0.9737
235 P A 0.0000
236 L A -0.9509
237 E A -1.6527
238 P A -1.0386
239 L A -0.9456
240 P A -1.3395
241 S A -1.4182
242 E A -2.4918
243 A A 0.0000
244 K A -2.6773
245 T A -1.7247
246 Q A -1.8767
247 D A -1.3374
248 I A 0.0000
249 V A -1.2000
250 T A -0.9121
251 A A 0.0000
252 L A 0.0000
253 D A -2.0846
254 Q A -1.6421
255 L A 0.0000
256 V A 0.0000
257 Q A -1.9175
258 H A -1.0923
259 F A 0.8076
260 G A -0.6351
261 L A -0.5335
262 G A -1.4591
263 D A -2.4940
264 Y A -1.2607
265 H A -2.0137
266 Q A -3.4366
267 D A -3.5700
268 L A 0.0000
269 V A 0.0000
270 K A -3.2843
271 Q A -2.7082
272 V A 0.0000
273 K A -1.7049
274 A A -1.4953
275 A A 0.0000
276 F A -0.8159
277 A A -0.6733
278 D A -1.4028
279 P A 0.0000
280 N A -2.1849
281 Q A -2.0138
282 T A 0.0000
283 L A -0.5044
284 S A 0.0000
285 A A 0.0000
286 Q A -1.2211
287 L A 0.0000
288 L A -0.1279
289 P A -0.1500
290 Y A -0.2588
291 I A -1.1019
292 K A -2.8805
293 D A -3.0798
294 K A -2.8064
295 S A 0.0000
296 L A -0.6995
297 A A -1.0952
298 E A -1.6617
299 F A -0.7062
300 A A 0.1383
301 L A 0.6839
302 N A -0.7102
303 K A -0.7948
304 A A 0.0253
305 L A 0.6790
306 A A -0.2237
307 Y A -0.3372
308 H A -1.2437
309 D A -1.1724
310 Y A -0.0951
311 D A -1.2307
312 W A -0.1881
313 T A -0.3077
314 A A -0.3268
315 H A -0.6237
316 Y A -0.1972
317 A A -0.8622
318 L A -0.5399
319 K A -1.2141
320 G A -1.0627
321 Y A -1.3728
322 E A -2.2885
323 E A -3.1748
324 M A 0.0000
325 E A -2.4029
326 L A -0.9953
327 S A -0.3907
328 T A 0.0000
329 Q A 0.0000
330 M A 0.4652
331 L A -0.0206
332 L A 0.0000
333 F A 0.0650
334 D A -1.6781
335 A A 0.0000
336 I A -0.1873
337 Q A -1.8629
338 K A -2.5270
339 G A -1.4918
340 I A -0.9675
341 H A -0.8843
342 F A -0.2129
343 E A -1.2295
344 I A -0.8157
345 L A -0.3757
346 D A -2.1769
347 E A -3.2894
348 Q A -3.1316
349 D A -2.4766
350 Q A 0.0000
351 F A -0.6721
352 L A 0.0000
353 K A -0.2569
354 L A 0.0000
355 W A -1.1513
356 H A -2.2564
357 Q A -2.6002
358 D A -2.7781
359 H A -2.1418
360 V A -0.5624
361 E A -0.5686
362 Y A 0.6271
363 V A 0.0000
364 K A -0.4545
365 N A -1.0895
366 G A -0.6365
367 N A -1.3771
368 M A -0.7452
369 T A -1.1952
370 S A -1.4740
371 K A -2.8893
372 D A -1.9439
373 N A -0.7370
374 Y A 1.4101
375 V A 2.6551
376 V A 1.8449
377 P A 1.4825
378 L A 2.1703
379 A A 0.0000
380 M A 1.3480
381 A A 0.3018
382 N A -0.1973
383 K A -1.0908
384 T A -0.7186
385 V A 0.6719
386 T A 0.6891
387 K A -0.0887
388 K A -0.7180
389 I A 1.3276
390 L A 1.2320
391 A A 0.1204
392 D A -1.1618
393 A A 0.0191
394 G A 0.1867
395 F A 1.6918
396 P A 0.6770
397 V A 0.8219
398 P A -0.0201
399 S A -0.5838
400 G A -1.2692
401 D A -2.0173
402 E A -1.5700
403 F A 0.0000
404 T A -0.7243
405 S A -1.1444
406 L A -1.3870
407 E A -2.3707
408 E A -2.3069
409 G A 0.0000
410 L A -0.7528
411 A A -0.4742
412 Y A -0.3081
413 Y A -0.0710
414 P A 0.1135
415 L A 0.6921
416 I A 0.0000
417 K A -2.3096
418 D A -3.2815
419 K A -3.2738
420 Q A -2.2541
421 I A 0.0000
422 V A 0.7216
423 V A 0.0000
424 K A 0.2721
425 P A 0.0000
426 K A -1.1993
427 S A -1.1642
428 T A -0.5812
429 N A -0.0753
430 F A 1.6860
431 G A 1.0751
432 L A 1.6151
433 G A 0.7132
434 I A 1.5221
435 S A 1.2101
436 I A 1.4230
437 F A -0.5651
438 Q A -1.6869
439 E A -2.9981
440 P A -2.7973
441 A A 0.0000
442 S A -1.2634
443 L A -0.5749
444 D A -2.0992
445 N A -1.9489
446 Y A 0.0000
447 Q A -1.8285
448 K A -2.0785
449 A A 0.0000
450 L A 0.0000
451 E A -1.3119
452 I A 0.2826
453 A A 0.0000
454 F A -0.4864
455 A A -0.3647
456 E A -1.1834
457 D A -1.0520
458 T A -0.4617
459 S A 0.0000
460 V A 0.0000
461 L A 0.0000
462 V A 0.0000
463 E A 0.0000
464 E A -0.7416
465 F A 0.2415
466 I A 1.4707
467 P A -0.0360
468 G A -0.3946
469 T A -0.5133
470 E A -1.2392
471 Y A 0.8281
472 R A 0.6135
473 F A 2.8032
474 F A 2.4266
475 I A 1.9577
476 L A 0.7434
477 D A -1.7630
478 G A -1.2608
479 R A -1.4740
480 C A 0.4270
481 E A -0.6729
482 A A 1.0529
483 V A 2.9252
484 L A 2.4978
485 L A 1.5624
486 R A -0.4306
487 V A 0.9809
488 A A 0.3722
489 A A -0.2411
490 N A 0.0683
491 V A 0.2228
492 I A 1.1233
493 G A -1.1738
494 D A -2.3982
495 G A -2.7016
496 K A -3.1747
497 H A -3.1608
498 T A -3.0698
499 I A 0.0000
500 R A -3.4222
501 E A -3.1637
502 L A 0.0000
503 V A 0.0000
504 A A -1.9017
505 Q A -2.2317
506 K A -1.5045
507 N A -1.2779
508 A A -0.9275
509 N A -0.9974
510 P A -0.6304
511 L A -0.2159
512 R A -0.6742
513 G A -1.2304
514 R A -2.1332
515 D A -2.8911
516 H A -2.6878
517 R A -2.9232
518 S A 0.0000
519 P A -0.4508
520 L A -0.3954
521 E A -1.1020
522 I A -0.5487
523 I A -0.7541
524 E A -1.8841
525 L A -0.9845
526 G A -1.0758
527 D A -1.0937
528 I A 0.9638
529 E A -0.2877
530 Q A -0.3978
531 L A 0.6594
532 M A 0.7072
533 L A -0.2084
534 A A -0.2797
535 Q A -1.3338
536 Q A -1.4861
537 G A -1.1800
538 Y A -0.9401
539 T A -1.3027
540 P A -1.7857
541 G A -2.2746
542 R A -3.0638
543 H A -3.3024
544 P A 0.0000
545 A A -1.6827
546 G A -2.1706
547 R A -2.0328
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Laboratory of Theory of Biopolymers 2018