Project name: cbm3-lod

Status: done

Started: 2025-03-05 02:06:32
Settings
Chain sequence(s) A: PVSGNLKVEFYNSNPSDTTNSINPQFKVTNTGSSAIDLSKLTLRYYYTVDGQKDQTFWCDHAAIIGSNGSYNGITSNVKGTFVKMSSSTNNADTYLEISFTGGTLEPGAHVQIQGRFAKNDWSNYTQSNDYSFKSASQFVEWDQVTAYLNGVLVWGKEPMNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAAHSGLPVFVKGIQHPEDADMAIKAGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY
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                                          (00:05:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:38)
Show buried residues

Minimal score value
-3.7545
Maximal score value
1.3889
Average score
-0.7754
Total score value
-413.2915

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 P A -0.3368
2 V A 0.3073
3 S A -0.0535
4 G A -0.0999
5 N A -0.8134
6 L A 0.0000
7 K A -1.2531
8 V A 0.0000
9 E A -1.0779
10 F A 0.0000
11 Y A -0.4659
12 N A 0.0000
13 S A -0.9019
14 N A -1.0649
15 P A -1.0727
16 S A -1.3612
17 D A -2.3517
18 T A -1.6753
19 T A 0.0000
20 N A -1.3685
21 S A -0.7037
22 I A 0.0000
23 N A -1.0177
24 P A 0.0000
25 Q A 0.0000
26 F A 0.0000
27 K A -0.6961
28 V A 0.0000
29 T A -0.8198
30 N A 0.0000
31 T A -0.9108
32 G A -0.9503
33 S A -0.7917
34 S A -0.9411
35 A A -1.1653
36 I A 0.0000
37 D A -1.8733
38 L A 0.0000
39 S A -1.2478
40 K A -1.7334
41 L A 0.0000
42 T A -0.5713
43 L A 0.0000
44 R A -0.4327
45 Y A 0.0000
46 Y A 0.0000
47 Y A 0.0000
48 T A -1.1723
49 V A 0.0000
50 D A -1.8074
51 G A -2.1609
52 Q A -2.6186
53 K A -3.4643
54 D A -3.3428
55 Q A -1.8603
56 T A -0.6452
57 F A -0.4403
58 W A -0.6666
59 C A -1.3831
60 D A -2.1354
61 H A -1.5458
62 A A 0.0000
63 A A 0.0000
64 I A 0.0000
65 I A -0.3605
66 G A -0.9907
67 S A -1.2509
68 N A -1.5068
69 G A -0.9678
70 S A -0.3933
71 Y A 0.3146
72 N A -0.9029
73 G A -0.9198
74 I A 0.0000
75 T A -1.2145
76 S A -0.9355
77 N A -0.9363
78 V A -1.1128
79 K A -1.6704
80 G A -0.7732
81 T A -0.1929
82 F A 0.0210
83 V A -0.1133
84 K A -1.3671
85 M A -0.7196
86 S A -0.6099
87 S A -0.8077
88 S A -0.9080
89 T A -1.2581
90 N A -1.7904
91 N A -1.3934
92 A A 0.0000
93 D A -1.1591
94 T A 0.0000
95 Y A -0.1306
96 L A 0.0000
97 E A -0.4063
98 I A 0.0000
99 S A -0.9591
100 F A 0.0000
101 T A -0.8766
102 G A -0.7545
103 G A -1.0982
104 T A -1.0024
105 L A 0.0000
106 E A -1.9131
107 P A -1.3237
108 G A -1.1713
109 A A 0.0000
110 H A -0.7136
111 V A 0.0000
112 Q A -0.6949
113 I A 0.0000
114 Q A -1.5858
115 G A 0.0000
116 R A -1.1307
117 F A 0.0000
118 A A 0.0000
119 K A 0.0000
120 N A -2.6257
121 D A -2.4625
122 W A -0.8617
123 S A -1.4274
124 N A -1.8984
125 Y A 0.0000
126 T A -1.5133
127 Q A 0.0000
128 S A -1.5759
129 N A -1.8800
130 D A 0.0000
131 Y A -0.6290
132 S A 0.0000
133 F A -0.5255
134 K A -0.2786
135 S A -0.8033
136 A A -0.4966
137 S A -0.7742
138 Q A -0.9731
139 F A -0.3881
140 V A -0.6455
141 E A -1.8228
142 W A -1.3506
143 D A -1.9968
144 Q A -1.6538
145 V A 0.0000
146 T A 0.0000
147 A A 0.0000
148 Y A 0.0000
149 L A -0.3302
150 N A -1.2383
151 G A -0.2039
152 V A 1.3834
153 L A 0.9204
154 V A 0.4716
155 W A -0.2112
156 G A -1.5832
157 K A -2.1034
158 E A -1.5450
159 P A 0.0000
160 M A -0.6999
161 N A -1.4924
162 N A -2.3128
163 N A -2.5756
164 D A -2.1991
165 I A -1.4033
166 E A -2.3855
167 Y A -1.5509
168 N A -1.5340
169 A A -0.9951
170 P A 0.0000
171 S A -1.0393
172 E A -1.4098
173 I A 0.1580
174 K A -0.7211
175 Y A 0.4857
176 I A 0.1156
177 D A -1.0005
178 V A 0.2200
179 V A 1.2366
180 N A 0.2504
181 T A 0.0000
182 Y A -0.4291
183 D A -1.5185
184 L A 0.0000
185 E A -1.9543
186 E A -3.1632
187 E A -2.9318
188 A A 0.0000
189 S A -2.0203
190 K A -2.4072
191 V A -0.9552
192 V A 0.0000
193 P A -0.9867
194 H A -1.2740
195 G A -1.3075
196 G A 0.0000
197 F A -0.5189
198 N A -0.9147
199 Y A 0.0000
200 I A 0.0000
201 A A 0.0000
202 G A 0.0000
203 A A 0.0000
204 S A 0.0000
205 G A -1.3402
206 D A -2.3024
207 E A -1.4256
208 W A -0.8165
209 T A 0.0000
210 K A -1.4542
211 R A -2.0358
212 A A -1.6407
213 N A 0.0000
214 D A -1.8038
215 R A -2.1881
216 A A 0.0000
217 W A 0.0000
218 K A -1.6366
219 H A -1.4008
220 K A -1.2772
221 L A -0.2648
222 L A 0.3051
223 Y A 0.7032
224 P A 0.1875
225 R A -0.5956
226 L A 0.5638
227 A A -0.2310
228 Q A -1.5853
229 D A -2.3944
230 V A -1.9190
231 E A -2.6930
232 A A -1.7756
233 P A -2.1342
234 D A -2.7214
235 T A 0.0000
236 S A -1.9239
237 T A -2.4046
238 E A -2.7933
239 I A 0.0000
240 L A -0.2999
241 G A -1.1614
242 H A -1.7592
243 K A -2.8399
244 I A 0.0000
245 K A -2.1105
246 A A 0.0000
247 P A 0.0000
248 F A 0.0000
249 I A 0.0000
250 M A 0.0000
251 A A 0.0000
252 P A 0.0934
253 I A 0.2322
254 A A 0.1075
255 A A 0.0000
256 H A 0.0000
257 G A 0.0000
258 L A 0.0000
259 A A 0.0000
260 H A 0.0000
261 T A -0.6895
262 T A -0.5298
263 K A -0.5745
264 E A 0.0000
265 A A -1.3620
266 G A 0.0000
267 T A 0.0000
268 A A 0.0000
269 R A -2.1506
270 A A 0.0000
271 V A 0.0000
272 S A -1.7010
273 E A -2.3100
274 F A 0.0000
275 G A -1.4910
276 T A 0.0000
277 I A 0.0000
278 M A 0.0000
279 S A 0.0000
280 I A 0.0000
281 S A 0.0000
282 A A 0.0000
283 Y A 0.0000
284 S A 0.0000
285 G A 0.0000
286 A A 0.0000
287 T A -1.0026
288 F A 0.0000
289 E A -2.8333
290 E A -2.5154
291 I A 0.0000
292 S A -2.5808
293 E A -3.3375
294 G A -2.5813
295 L A 0.0000
296 N A -2.6048
297 G A -1.4698
298 G A -1.4105
299 P A -0.6609
300 R A 0.0000
301 W A 0.0000
302 F A 0.0000
303 Q A 0.0000
304 I A 0.0000
305 Y A -0.2028
306 M A 0.0000
307 A A -2.0947
308 K A -3.4986
309 D A -3.5126
310 D A -3.7545
311 Q A -2.8172
312 Q A -2.6166
313 N A 0.0000
314 R A -2.3129
315 D A -2.2445
316 I A 0.0000
317 L A 0.0000
318 D A -2.5503
319 E A -1.9642
320 A A 0.0000
321 K A -2.3073
322 S A -1.6225
323 D A -1.5937
324 G A -1.2250
325 A A 0.0000
326 T A -0.4023
327 A A 0.0000
328 I A 0.0000
329 I A 0.0000
330 L A 0.0000
331 T A 0.0000
332 A A -0.3664
333 D A 0.0912
334 S A 0.0000
335 T A -0.0874
336 V A 1.0972
337 S A 0.0469
338 G A 0.0203
339 N A -1.0031
340 R A 0.0000
341 D A -1.7801
342 R A -1.8245
343 D A 0.0000
344 V A -0.4367
345 K A -2.0833
346 N A -2.2305
347 K A -2.1551
348 F A 0.0000
349 V A -0.9826
350 Y A 0.0000
351 P A -1.1886
352 F A -0.5101
353 G A -0.7468
354 M A 0.0000
355 P A -0.7098
356 I A 0.0000
357 V A 0.0000
358 Q A -1.7282
359 R A -2.2905
360 Y A -1.5729
361 L A -1.5924
362 R A -2.2447
363 G A -1.8215
364 T A -1.4474
365 A A 0.0000
366 E A -1.7771
367 G A -1.3668
368 M A -0.9366
369 S A -1.0643
370 L A 0.0000
371 N A -1.8302
372 N A -2.0081
373 I A 0.0000
374 Y A 0.0000
375 G A -1.3397
376 A A -1.4032
377 S A 0.0000
378 K A -2.2120
379 Q A -1.9045
380 K A -2.3594
381 I A -1.3432
382 S A -1.2347
383 P A -1.8651
384 R A -2.8504
385 D A 0.0000
386 I A 0.0000
387 E A -3.3838
388 E A -2.9007
389 I A 0.0000
390 A A -1.4056
391 A A -1.1490
392 H A -1.2665
393 S A 0.0000
394 G A -0.7256
395 L A -0.2836
396 P A -0.0177
397 V A 0.0000
398 F A 0.0000
399 V A 0.0000
400 K A 0.0000
401 G A -0.4890
402 I A 0.0000
403 Q A -1.3254
404 H A -2.1044
405 P A -2.2734
406 E A -2.7127
407 D A -2.4492
408 A A 0.0000
409 D A 0.0000
410 M A -1.1505
411 A A 0.0000
412 I A -1.0902
413 K A -1.9317
414 A A 0.0000
415 G A -1.6709
416 A A 0.0000
417 S A -0.2994
418 G A 0.0000
419 I A 0.0000
420 W A 0.0000
421 V A 0.0000
422 S A 0.0000
423 N A 0.0000
424 H A -0.0764
425 G A -0.2670
426 A A 0.0000
427 R A -0.0751
428 Q A 0.0000
429 L A 1.3889
430 Y A 0.3000
431 E A -1.1103
432 A A -0.1672
433 P A -0.5147
434 G A 0.0000
435 S A 0.0000
436 F A 0.0000
437 D A -1.3863
438 T A -0.8588
439 L A 0.0000
440 P A -0.9293
441 A A -1.5572
442 I A 0.0000
443 A A -2.0755
444 E A -3.0035
445 R A -3.1076
446 V A 0.0000
447 N A -3.3553
448 K A -3.3068
449 R A -2.3333
450 V A -1.1404
451 P A -0.8096
452 I A 0.0000
453 V A 0.0000
454 F A 0.0000
455 D A 0.0000
456 S A 0.0000
457 G A -0.7452
458 V A 0.0000
459 R A 0.0000
460 R A -0.7674
461 G A 0.0000
462 E A -0.5133
463 H A 0.0000
464 V A 0.0000
465 A A 0.0000
466 K A 0.0000
467 A A 0.0000
468 L A 0.0000
469 A A -1.0152
470 S A 0.0000
471 G A -1.2143
472 A A 0.0000
473 D A -1.2986
474 V A 0.0000
475 V A 0.0000
476 A A 0.0000
477 L A 0.0000
478 G A -0.1566
479 R A -0.2644
480 P A 0.0000
481 V A 0.0000
482 L A 0.0000
483 F A 0.0000
484 G A 0.0000
485 L A 0.0000
486 A A 0.0000
487 L A -0.3413
488 G A 0.0000
489 G A 0.0000
490 W A -0.3357
491 Q A -0.0916
492 G A 0.0000
493 A A 0.0000
494 Y A -0.1688
495 S A 0.0000
496 V A 0.0000
497 L A 0.0000
498 D A -0.8505
499 Y A -0.6832
500 F A 0.0000
501 Q A -1.4519
502 K A -2.0798
503 D A 0.0000
504 L A 0.0000
505 T A -1.6212
506 R A -1.1564
507 V A 0.0000
508 M A 0.0000
509 Q A -1.0657
510 L A 0.8564
511 T A 0.0000
512 G A 0.0000
513 S A 0.0000
514 Q A -2.5854
515 N A -2.4690
516 V A 0.0000
517 E A -2.8956
518 D A -2.1042
519 L A 0.0000
520 K A -1.8797
521 G A -1.6689
522 L A -1.0920
523 D A -1.5761
524 L A -0.5545
525 F A -0.2930
526 D A -1.8347
527 N A -0.8080
528 P A -0.0867
529 Y A 0.6874
530 G A -0.0613
531 Y A 0.4193
532 E A -0.4113
533 Y A 0.8296
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Laboratory of Theory of Biopolymers 2018