Project name: pH4_0M_10A

Status: done

Started: 2021-02-26 17:21:57
Settings
Chain sequence(s) A: EVKLEESGGGLVQPGGSMKLSCVASGFIFSNHWMNWVRQSPEKGLEWVAEIRSKSINSATHYAESVKGRFTISRDDSKSAVYLQMTDLRTEDTGVYYCSRNYYGSTYDYWGQGTTLTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKEVKLEESGGGLVQPGGSMKLSCVASGFIFSNHWMNWVRQSPEKGLEWVAEIRSKSINSATHYAESVKGRFTISRDDSKSAVYLQMTDLRTEDTGVYYCSRNYYGSTYDYWGQGTTLTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKDILLTQSPAILSVSPGERVSFSCRASQFVGSSIHWYQQRTNGSPRLLIKYASESMSGIPSRFSGSGSGTDFTLSINTVESEDIADYYCQQSHSWPFTFGSGTNLEVKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGECDILLTQSPAILSVSPGERVSFSCRASQFVGSSIHWYQQRTNGSPRLLIKYASESMSGIPSRFSGSGSGTDFTLSINTVESEDIADYYCQQSHSWPFTFGSGTNLEVKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:01:27)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:01:27)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:01:27)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:01:27)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:01:30)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:34)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:09)
Show buried residues

Minimal score value
-4.2761
Maximal score value
2.1638
Average score
-0.7294
Total score value
-968.6983

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 E A -1.4020
2 V A -0.2478
3 K A -0.8227
4 L A 0.0000
5 E A -1.2248
6 E A -0.7840
7 S A -1.0020
8 G A -0.9782
9 G A -0.6553
10 G A 0.0000
11 L A -0.1411
12 V A 0.0000
13 Q A -1.8974
14 P A -2.1504
15 G A -2.0815
16 G A 0.0000
17 S A -1.3925
18 M A -0.9969
19 K A -1.6273
20 L A 0.0000
21 S A -0.5031
22 C A 0.0000
23 V A 0.1479
24 A A 0.0000
25 S A -0.1685
26 G A -0.1388
27 F A 0.8716
28 I A 1.5907
29 F A 0.0000
30 S A -0.7563
31 N A -1.0709
32 H A -0.0997
33 W A -0.0267
34 M A 0.0000
35 N A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.6620
40 S A 0.0000
41 P A -1.4396
42 E A -2.6355
43 K A -2.0908
44 G A -1.2449
45 L A 0.0000
46 E A -0.6646
47 W A 0.0000
48 V A 0.0000
49 A A 0.0000
50 E A 0.0000
51 I A 0.0000
52 R A -1.1549
53 S A 0.0000
54 K A -2.2807
55 S A -1.0202
56 I A -0.1695
57 N A -1.4550
58 S A -1.2511
59 A A -0.6805
60 T A -0.5693
61 H A -0.7814
62 Y A -1.0768
63 A A -1.5048
64 E A -2.3978
65 S A -1.5890
66 V A 0.0000
67 K A -2.5745
68 G A -1.8250
69 R A -1.6109
70 F A 0.0000
71 T A -0.8741
72 I A 0.0000
73 S A -0.3947
74 R A -1.1450
75 D A -1.6995
76 D A -2.1233
77 S A -1.7501
78 K A -2.1828
79 S A -0.9094
80 A A 0.0000
81 V A 0.0000
82 Y A -0.2339
83 L A 0.0000
84 Q A -1.0777
85 M A 0.0000
86 T A -1.6800
87 D A -2.6838
88 L A 0.0000
89 R A -2.9204
90 T A -1.9814
91 E A -2.5543
92 D A 0.0000
93 T A -0.9046
94 G A -0.4990
95 V A 0.1892
96 Y A 0.0000
97 Y A 0.0000
98 C A 0.0000
99 S A 0.0000
100 R A 0.0870
101 N A 0.0000
102 Y A 1.1322
103 Y A 1.2117
104 G A 0.6086
105 S A 0.0000
106 T A 0.0000
107 Y A 0.0000
108 D A 0.0050
109 Y A 0.0015
110 W A 0.0000
111 G A 0.0000
112 Q A -1.7676
113 G A -0.8473
114 T A -0.6626
115 T A -0.1723
116 L A 0.0000
117 T A -0.5657
118 V A 0.0000
119 S A -0.9668
120 S A -0.6868
121 A A -0.4765
122 S A -0.5968
123 T A -0.8487
124 K A -1.5521
125 G A -1.2191
126 P A -0.8636
127 S A -0.4774
128 V A 0.0000
129 F A 0.0000
130 P A -1.2422
131 L A 0.0000
132 A A -0.7129
133 P A 0.0000
134 S A 0.0000
135 S A -1.1258
136 K A -1.4949
137 S A 0.0000
138 T A -0.6468
139 S A -0.8159
140 G A -1.0014
141 G A -1.0064
142 T A -0.6124
143 A A 0.0000
144 A A 0.0000
145 L A 0.0000
146 G A 0.0000
147 C A 0.0000
148 L A 0.0000
149 V A 0.0000
150 K A 0.0000
151 D A -0.9273
152 Y A 0.0000
153 F A -0.4210
154 P A 0.0000
155 E A -0.4766
156 P A -0.6428
157 V A 0.0000
158 T A -0.5711
159 V A -0.3495
160 S A -0.3239
161 W A 0.0000
162 N A -0.8166
163 S A -0.6474
164 G A -0.4249
165 A A -0.1420
166 L A 0.0148
167 T A -0.2390
168 S A -0.3468
169 G A -0.5601
170 V A -0.0498
171 H A -0.1456
172 T A -0.0222
173 F A 0.0000
174 P A -0.6711
175 A A 0.0240
176 V A 0.4465
177 L A 1.0686
178 Q A -0.0802
179 S A -0.3898
180 S A -0.3336
181 G A -0.0447
182 L A -0.0162
183 Y A 0.3281
184 S A 0.0000
185 L A 0.0000
186 S A 0.0000
187 S A 0.0000
188 V A 0.0000
189 V A 0.0000
190 T A -0.1968
191 V A 0.0000
192 P A -0.4580
193 S A -0.5033
194 S A -0.5567
195 S A 0.0000
196 L A -0.5841
197 G A -0.9934
198 T A -0.8093
199 Q A -1.3243
200 T A -1.1800
201 Y A 0.0000
202 I A -1.2375
203 C A 0.0000
204 N A -1.4899
205 V A 0.0000
206 N A -1.8412
207 H A 0.0000
208 K A -2.4228
209 P A -1.2895
210 S A -1.6035
211 N A -2.4076
212 T A -1.8958
213 K A -2.5344
214 V A -1.6593
215 D A -2.6360
216 K A -2.3283
217 K A -2.6203
218 V A 0.0000
219 E A -2.4778
220 P A -1.4908
221 K A -1.3910
222 S A -0.8005
223 C A -0.7102
224 D A -1.1355
225 K A -1.5976
226 T A -1.4587
227 H A -1.4130
228 T A -0.6934
229 C A -0.5757
230 P A -0.5757
231 P A -0.1060
232 C A -0.3251
233 P A -0.6372
234 A A -0.7298
235 P A -0.8013
236 E A -1.2475
237 L A 0.0501
238 L A 0.9854
239 G A 0.4207
240 G A 0.0717
241 P A 0.0000
242 S A 0.2674
243 V A 0.0000
244 F A 1.9224
245 L A 0.0000
246 F A 1.1895
247 P A -0.2888
248 P A -1.4667
249 K A -2.2709
250 P A -1.3880
251 K A -0.9883
252 D A -1.3198
253 T A 0.0000
254 L A -0.2031
255 M A 0.6870
256 I A 1.5750
257 S A 0.2339
258 R A -0.7490
259 T A -0.8104
260 P A 0.0000
261 E A -1.4856
262 V A 0.0000
263 T A 0.3203
264 C A 0.0000
265 V A 0.0000
266 V A 0.0000
267 V A -0.6008
268 D A -0.8707
269 V A 0.0000
270 S A -1.6152
271 H A -2.0905
272 E A -2.1774
273 D A -2.2700
274 P A -2.3840
275 E A -2.9030
276 V A -2.0100
277 K A -2.0543
278 F A -1.2987
279 N A -1.4958
280 W A 0.0000
281 Y A -1.2324
282 V A -1.1563
283 D A -2.5619
284 G A -1.2116
285 V A 0.2847
286 E A -1.5751
287 V A -1.1118
288 H A -2.1574
289 N A -2.1922
290 A A -1.7865
291 K A -2.3395
292 T A -1.9118
293 K A -2.7481
294 P A -2.4000
295 R A -4.1483
296 E A -4.2761
297 E A -3.4752
298 Q A -1.2143
299 Y A 0.6107
300 N A 0.0040
301 S A -0.7806
302 T A -1.5215
303 Y A 0.0000
304 R A -3.0860
305 V A 0.0000
306 V A -0.8969
307 S A 0.0000
308 V A -0.8538
309 L A 0.0000
310 T A -0.7706
311 V A 0.0000
312 L A 0.3549
313 H A -0.6740
314 Q A -1.5482
315 D A -1.9571
316 W A 0.0000
317 L A -1.1207
318 N A -2.1763
319 G A -2.4832
320 K A -2.7604
321 E A -3.1087
322 Y A 0.0000
323 K A -1.5680
324 C A 0.0000
325 K A -1.1848
326 V A 0.0000
327 S A -1.4408
328 N A -1.3242
329 K A -1.3999
330 A A -0.5158
331 L A 0.0000
332 P A -1.0491
333 A A -1.3527
334 P A -1.1973
335 I A -0.6656
336 E A -1.5069
337 K A -0.8241
338 T A -0.7218
339 I A -0.1399
340 S A -1.2262
341 K A -1.4105
342 A A -1.2645
343 K A -2.2577
344 G A -1.9022
345 Q A -2.1498
346 P A -2.1645
347 R A -3.0937
348 E A -3.0156
349 P A 0.0000
350 Q A -1.8757
351 V A 0.0000
352 Y A 0.0000
353 T A 0.0000
354 L A 0.0000
355 P A -0.2134
356 P A 0.0000
357 S A 0.0000
358 R A -1.9771
359 D A -1.2905
360 E A 0.0000
361 L A -0.9455
362 T A -1.0305
363 K A -1.7825
364 N A -2.2310
365 Q A -2.1553
366 V A 0.0000
367 S A 0.0000
368 L A 0.0000
369 T A 0.0000
370 C A 0.0000
371 L A 0.0000
372 V A 0.0000
373 K A 0.0000
374 G A -1.1480
375 F A 0.0000
376 Y A -1.1499
377 P A 0.0000
378 S A -0.3124
379 D A -1.1293
380 I A -0.5142
381 A A -0.2943
382 V A -0.0563
383 E A -0.5291
384 W A 0.0000
385 E A -1.6616
386 S A -1.3724
387 N A -1.9201
388 G A -1.8323
389 Q A -2.2289
390 P A -1.7674
391 E A 0.0000
392 N A -1.8667
393 N A -1.6755
394 Y A -1.0674
395 K A -1.0364
396 T A -0.3789
397 T A 0.0000
398 P A -0.0830
399 P A 0.1998
400 V A 0.7601
401 L A 0.9174
402 D A 0.0000
403 S A -1.4259
404 D A -2.0377
405 G A -0.9081
406 S A -0.2110
407 F A 0.5437
408 F A 0.0000
409 L A 0.0000
410 Y A 0.0000
411 S A 0.0000
412 K A 0.0000
413 L A 0.0000
414 T A -0.9970
415 V A 0.0000
416 D A -2.2746
417 K A -2.3034
418 S A -2.0725
419 R A -1.9136
420 W A 0.0000
421 Q A -2.0592
422 Q A -1.9990
423 G A -0.9125
424 N A -0.9270
425 V A -0.2198
426 F A 0.0000
427 S A 0.0000
428 C A 0.0000
429 S A 0.0000
430 V A 0.0000
431 M A -0.3647
432 H A 0.0000
433 E A -1.1694
434 A A -1.7894
435 L A -1.6850
436 H A -1.7733
437 N A -1.7512
438 H A -1.2780
439 Y A -0.3597
440 T A -0.7933
441 Q A -0.7431
442 K A -1.1123
443 S A -0.7745
444 L A 0.0000
445 S A -0.2342
446 L A 0.3680
447 S A -0.3713
448 P A -0.6648
449 G A -1.4378
450 K A -1.9654
451 E A -1.5769
452 V A -0.4926
453 K A -1.5167
454 L A 0.0000
455 E A -1.1136
456 E A 0.0000
457 S A -0.7791
458 G A -0.9800
459 G A -0.7240
460 G A -0.5592
461 L A -0.0977
462 V A 0.0000
463 Q A -1.8995
464 P A -2.0768
465 G A -2.1459
466 G A -1.5730
467 S A -1.2870
468 M A -1.0312
469 K A -1.7743
470 L A 0.0000
471 S A -0.3849
472 C A 0.0000
473 V A 0.6545
474 A A 0.0327
475 S A -0.4277
476 G A -0.3460
477 F A 0.7638
478 I A 1.8074
479 F A 0.0000
480 S A -0.3539
481 N A -0.0245
482 H A 0.0000
483 W A 0.0223
484 M A 0.0000
485 N A 0.0000
486 W A 0.0000
487 V A 0.0000
488 R A 0.0000
489 Q A -0.6027
490 S A 0.0000
491 P A -1.4756
492 E A -2.6706
493 K A -2.1505
494 G A -1.2678
495 L A 0.0000
496 E A -0.3989
497 W A 0.0000
498 V A 0.0000
499 A A 0.0000
500 E A 0.0000
501 I A 0.0000
502 R A -0.7642
503 S A 0.0000
504 K A -2.1450
505 S A -1.0040
506 I A -0.2394
507 N A -1.4086
508 S A -1.2059
509 A A -0.6829
510 T A -0.4946
511 H A -0.6897
512 Y A -0.8607
513 A A 0.0000
514 E A -2.1021
515 S A -1.7272
516 V A 0.0000
517 K A -2.4841
518 G A -1.6590
519 R A 0.0000
520 F A 0.0000
521 T A -0.6820
522 I A 0.0000
523 S A -0.3676
524 R A -0.9064
525 D A -1.4760
526 D A -1.1711
527 S A -1.3688
528 K A -1.8515
529 S A -0.4972
530 A A 0.0000
531 V A 0.0000
532 Y A -0.1547
533 L A 0.0000
534 Q A -0.9784
535 M A 0.0000
536 T A -1.6240
537 D A -2.6305
538 L A 0.0000
539 R A -2.9564
540 T A -1.9801
541 E A -2.7787
542 D A 0.0000
543 T A -0.8278
544 G A -0.5492
545 V A 0.2683
546 Y A 0.0000
547 Y A 0.0000
548 C A 0.0000
549 S A 0.0000
550 R A 0.1791
551 N A 0.0000
552 Y A 0.8641
553 Y A 1.2137
554 G A 0.4570
555 S A 0.3017
556 T A 0.0000
557 Y A 0.0000
558 D A -0.0038
559 Y A 0.0636
560 W A 0.0000
561 G A 0.0000
562 Q A -1.6810
563 G A -0.8030
564 T A -0.6372
565 T A -0.2189
566 L A 0.0000
567 T A 0.0000
568 V A 0.0000
569 S A -1.0269
570 S A -0.6535
571 A A -0.4831
572 S A -0.6696
573 T A -0.7173
574 K A -1.4947
575 G A -1.5140
576 P A -0.9498
577 S A -0.5399
578 V A -0.3278
579 F A -0.2690
580 P A 0.0000
581 L A 0.0000
582 A A -0.4099
583 P A -0.5576
584 S A 0.0000
585 S A -1.1551
586 K A -1.5258
587 S A -1.0449
588 T A -0.7900
589 S A -0.8453
590 G A -0.9953
591 G A -0.9515
592 T A -0.7004
593 A A 0.0000
594 A A 0.0000
595 L A 0.0000
596 G A 0.0000
597 C A 0.0000
598 L A 0.2246
599 V A 0.0000
600 K A -0.6299
601 D A -1.5817
602 Y A 0.0000
603 F A 0.0000
604 P A 0.0000
605 E A -0.3876
606 P A -0.6532
607 V A 0.0000
608 T A -0.6166
609 V A -0.1459
610 S A -0.3585
611 W A 0.0000
612 N A -0.8243
613 S A -0.7279
614 G A -0.6171
615 A A -0.2847
616 L A -0.0113
617 T A -0.1876
618 S A -0.1700
619 G A -0.2626
620 V A 0.0883
621 H A -0.4781
622 T A -0.1202
623 F A 0.0000
624 P A 0.1530
625 A A 0.8522
626 V A 2.0953
627 L A 1.5559
628 Q A -0.2882
629 S A -0.5488
630 S A -0.6514
631 G A -0.4514
632 L A -0.2365
633 Y A 0.3713
634 S A 0.2487
635 L A 0.0000
636 S A 0.1536
637 S A 0.0000
638 V A 0.0000
639 V A 0.0000
640 T A -0.2129
641 V A 0.0000
642 P A -0.5746
643 S A -0.6165
644 S A -0.5884
645 S A -0.3418
646 L A -0.3424
647 G A -0.5830
648 T A -0.3998
649 Q A -0.5284
650 T A 0.0000
651 Y A -0.3601
652 I A -0.9787
653 C A 0.0000
654 N A -1.2381
655 V A 0.0000
656 N A -1.7167
657 H A 0.0000
658 K A -2.4869
659 P A -1.4078
660 S A -1.6787
661 N A -2.3850
662 T A -1.7935
663 K A -2.1625
664 V A -0.5895
665 D A -2.2036
666 K A -2.0216
667 K A -1.8787
668 V A 0.0000
669 E A -1.2178
670 P A -0.9729
671 K A -1.5318
672 S A 0.0000
673 C A -1.1045
674 D A -1.6734
675 K A -2.4869
676 T A -1.6700
677 H A -1.5624
678 T A -0.7751
679 C A -0.2552
680 P A -0.3227
681 P A -0.4775
682 C A 0.0418
683 P A -0.3028
684 A A -0.2305
685 P A -0.2481
686 E A -0.3201
687 L A 1.3078
688 L A 1.4761
689 G A 0.6807
690 G A 0.3005
691 P A 0.0000
692 S A 0.1669
693 V A 0.0000
694 F A 1.8805
695 L A 1.5556
696 F A 2.1638
697 P A 0.3194
698 P A -0.9135
699 K A -2.0230
700 P A -1.6575
701 K A -1.6730
702 D A -1.1516
703 T A 0.0000
704 L A 0.0000
705 M A 0.2458
706 I A 1.2880
707 S A 0.2749
708 R A -0.6194
709 T A -0.2431
710 P A 0.0000
711 E A -0.2643
712 V A 0.0000
713 T A 0.9299
714 C A 0.0000
715 V A 1.1554
716 V A 0.0000
717 V A -0.2931
718 D A -0.5391
719 V A 0.0000
720 S A -1.4569
721 H A -1.7428
722 E A -3.0083
723 D A -2.6951
724 P A -2.7929
725 E A -3.0746
726 V A -1.9890
727 K A -2.1196
728 F A -1.3590
729 N A -1.8258
730 W A 0.0000
731 Y A -1.0363
732 V A -1.0412
733 D A -2.1774
734 G A -1.0959
735 V A 0.1569
736 E A -1.5601
737 V A -1.0916
738 H A -2.0621
739 N A -2.2438
740 A A -1.5732
741 K A -2.3498
742 T A -1.9236
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992 H A -0.5872
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999 G A -0.1130
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1009 T A -0.1701
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1011 A A 0.0408
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1028 G A -1.4739
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1318 P A -0.5618
1319 V A -0.1290
1320 T A -0.6371
1321 K A -1.0793
1322 S A -0.8230
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1325 R A 0.0000
1326 G A -1.0505
1327 E A -0.7983
1328 C A -0.5164
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Laboratory of Theory of Biopolymers 2018