Project name: pH4_05M_10A

Status: done

Started: 2021-02-26 18:16:04
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]                                                (00:01:18)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:01:18)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:01:18)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:01:18)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:01:19)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:24)
[CRITICAL]   pyMol:    Pymol encountered an error: /bin/sh: pymol: command not found Movie         
                       creation failed.                                                            (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:51)
Show buried residues

Minimal score value
-4.1128
Maximal score value
2.1878
Average score
-0.6791
Total score value
-901.8788

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 -2.3109
2 V A -1.7450
3 K A -2.5249
4 L A 0.0000
5 E A -2.4620
6 E A -1.3337
7 S A -1.1937
8 G A -1.0445
9 G A -0.6474
10 G A 0.0039
11 L A 0.4844
12 V A 0.0254
13 Q A -0.9232
14 P A 0.0000
15 G A -1.4776
16 G A -0.9206
17 S A -1.0506
18 M A -1.0390
19 K A -1.9713
20 L A 0.0000
21 S A -0.8048
22 C A 0.0000
23 V A -0.7214
24 A A 0.0000
25 S A -1.2302
26 G A -0.9454
27 F A 0.5101
28 I A 1.8422
29 F A 0.0000
30 S A -0.2286
31 N A 0.3787
32 H A 0.0000
33 W A 0.0000
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 -1.1399
40 S A -1.8362
41 P A -1.8624
42 E A -3.0980
43 K A -2.9574
44 G A -1.7452
45 L A 0.0000
46 E A -1.0498
47 W A -0.3772
48 V A 0.0000
49 A A 0.0000
50 E A 0.0000
51 I A 0.0000
52 R A -0.4600
53 S A 0.0000
54 K A -2.0292
55 S A -0.8549
56 I A -0.0213
57 N A -1.3982
58 S A -1.1728
59 A A -0.6214
60 T A -0.4082
61 H A -0.7489
62 Y A -1.0065
63 A A 0.0000
64 E A -2.4928
65 S A -1.7599
66 V A 0.0000
67 K A -2.5552
68 G A -1.6056
69 R A 0.0000
70 F A 0.0000
71 T A -0.7136
72 I A 0.0000
73 S A -0.4346
74 R A -1.1616
75 D A -1.6451
76 D A -1.6073
77 S A -1.6290
78 K A -2.1402
79 S A -0.9613
80 A A 0.0000
81 V A 0.0000
82 Y A -0.4357
83 L A 0.0000
84 Q A -1.1725
85 M A 0.0000
86 T A -1.1348
87 D A -1.5092
88 L A 0.0000
89 R A -2.0265
90 T A -1.6752
91 E A -2.6000
92 D A 0.0000
93 T A -0.9284
94 G A -0.7465
95 V A 0.0690
96 Y A 0.0000
97 Y A 0.0000
98 C A 0.0000
99 S A 0.0000
100 R A 0.0000
101 N A 0.0000
102 Y A 1.4001
103 Y A 1.3961
104 G A 0.7798
105 S A 0.4894
106 T A 0.3150
107 Y A 0.0000
108 D A -0.2840
109 Y A -0.2776
110 W A 0.0000
111 G A 0.0000
112 Q A -2.0452
113 G A -1.0904
114 T A -0.7294
115 T A -0.0671
116 L A 0.0000
117 T A -0.1064
118 V A 0.0000
119 S A -0.5131
120 S A -0.7817
121 A A 0.0000
122 S A -0.4012
123 T A -0.3714
124 K A -0.5465
125 G A -0.9904
126 P A -0.3114
127 S A -0.2948
128 V A 0.0000
129 F A -0.6797
130 P A -1.0810
131 L A 0.0000
132 A A -1.1142
133 P A -0.8018
134 S A -0.8346
135 S A -1.2867
136 K A -1.7924
137 S A 0.0000
138 T A -0.9694
139 S A -1.2160
140 G A -1.1515
141 G A -0.9914
142 T A -0.7806
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 0.0000
152 Y A 0.0000
153 F A 0.0000
154 P A -0.7257
155 E A -1.2507
156 P A -1.1040
157 V A 0.0000
158 T A -0.7090
159 V A -0.0726
160 S A -0.3003
161 W A 0.0000
162 N A -0.7782
163 S A -0.6027
164 G A -0.3278
165 A A -0.1168
166 L A 0.1508
167 T A -0.0529
168 S A -0.1411
169 G A -0.1374
170 V A 0.1150
171 H A -0.3791
172 T A -0.2050
173 F A 0.0000
174 P A -0.2027
175 A A -0.0183
176 V A 0.0000
177 L A 0.8707
178 Q A -0.0146
179 S A -0.2991
180 S A 0.0000
181 G A 0.0914
182 L A 0.0000
183 Y A 0.4901
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 -0.2321
191 V A 0.0000
192 P A -0.4919
193 S A -0.5824
194 S A -0.5663
195 S A -0.6485
196 L A -0.6504
197 G A -0.9275
198 T A -0.8467
199 Q A -1.1698
200 T A -0.9343
201 Y A 0.0000
202 I A -1.2870
203 C A 0.0000
204 N A -1.4735
205 V A 0.0000
206 N A 0.0000
207 H A 0.0000
208 K A -2.2956
209 P A -1.4993
210 S A -1.5994
211 N A -2.3562
212 T A -1.7832
213 K A -2.4042
214 V A -1.3515
215 D A -2.5013
216 K A -1.9515
217 K A -2.3380
218 V A 0.0000
219 E A -1.7343
220 P A -1.4609
221 K A -2.2440
222 S A -1.3808
223 C A -1.0800
224 D A -1.2478
225 K A -1.1205
226 T A -1.0310
227 H A -1.3210
228 T A -0.6529
229 C A -0.3229
230 P A -0.4310
231 P A -0.3711
232 C A -0.5657
233 P A -1.2127
234 A A -0.6739
235 P A 0.1339
236 E A 0.4910
237 L A 0.9127
238 L A 0.8897
239 G A -0.2710
240 G A -0.7716
241 P A -0.6949
242 S A -0.2781
243 V A 0.0000
244 F A 1.3163
245 L A 0.0000
246 F A 1.3380
247 P A -0.0370
248 P A 0.0000
249 K A -1.9397
250 P A -1.2093
251 K A -0.7132
252 D A -0.8510
253 T A 0.0000
254 L A 0.0000
255 M A 0.6647
256 I A 1.7305
257 S A 0.3873
258 R A -0.5198
259 T A -0.3883
260 P A 0.0000
261 E A -0.6798
262 V A 0.0000
263 T A 0.4521
264 C A 0.0000
265 V A 0.0000
266 V A 0.0000
267 V A -0.5831
268 D A -1.9749
269 V A 0.0000
270 S A -1.8491
271 H A -2.3803
272 E A -2.3452
273 D A -1.4341
274 P A 0.0000
275 E A 0.0000
276 V A 0.0000
277 K A -1.0560
278 F A 0.0000
279 N A -1.3187
280 W A 0.0000
281 Y A -1.0208
282 V A -1.2003
283 D A -2.3539
284 G A -1.1916
285 V A 0.1057
286 E A -1.3898
287 V A -0.6841
288 H A -1.7998
289 N A -1.8175
290 A A -1.1540
291 K A -1.4597
292 T A -1.1927
293 K A -1.6966
294 P A -1.4134
295 R A -1.9350
296 E A -2.7067
297 E A -2.9760
298 Q A -1.6316
299 Y A 0.0992
300 N A -1.4096
301 S A -1.5019
302 T A -2.0533
303 Y A -2.1664
304 R A -2.1698
305 V A 0.0000
306 V A -0.4432
307 S A 0.0000
308 V A -0.2454
309 L A 0.0000
310 T A -0.1443
311 V A 0.5365
312 L A 1.3090
313 H A 0.1208
314 Q A -1.0445
315 D A -1.1505
316 W A 0.0000
317 L A -1.1755
318 N A -2.2609
319 G A -1.9182
320 K A -2.3694
321 E A -2.6830
322 Y A 0.0000
323 K A -1.5980
324 C A 0.0000
325 K A -1.2187
326 V A 0.0000
327 S A -0.8204
328 N A -0.7279
329 K A -0.8857
330 A A 0.0000
331 L A 0.0000
332 P A -0.5048
333 A A -0.2192
334 P A -0.6586
335 I A -0.2247
336 E A -1.5746
337 K A -0.9554
338 T A -0.6852
339 I A 0.0809
340 S A -0.8338
341 K A 0.0000
342 A A -1.2023
343 K A -2.3297
344 G A -1.9930
345 Q A -2.2089
346 P A -1.9152
347 R A -2.1431
348 E A -2.3640
349 P A 0.0000
350 Q A -0.7583
351 V A -0.3227
352 Y A 0.0000
353 T A -0.3316
354 L A 0.0000
355 P A -0.1113
356 P A -0.6598
357 S A 0.0000
358 R A -2.1676
359 D A -1.7516
360 E A 0.0000
361 L A -1.1156
362 T A -1.2445
363 K A -1.9705
364 N A -2.4437
365 Q A -2.5301
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 0.0000
375 F A 0.0000
376 Y A -1.0504
377 P A 0.0000
378 S A -0.1202
379 D A -0.8427
380 I A -0.3578
381 A A -0.3635
382 V A -0.0603
383 E A -1.0511
384 W A 0.0000
385 E A -1.6767
386 S A 0.0000
387 N A -1.7173
388 G A -1.6936
389 Q A -2.0100
390 P A -1.8291
391 E A -1.7894
392 N A -2.2077
393 N A -2.0963
394 Y A -1.1980
395 K A -0.7974
396 T A -0.1301
397 T A 0.0000
398 P A -0.0350
399 P A 0.1341
400 V A 0.3890
401 L A 0.5641
402 D A -0.6568
403 S A -1.2917
404 D A -1.9809
405 G A -1.2219
406 S A 0.0000
407 F A 0.1621
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 -1.3151
415 V A 0.0000
416 D A -2.5385
417 K A -2.4472
418 S A -2.2456
419 R A -2.2371
420 W A 0.0000
421 Q A -2.2189
422 Q A -2.0556
423 G A -0.9551
424 N A -0.8272
425 V A 0.0258
426 F A 0.0000
427 S A -0.7370
428 C A 0.0000
429 S A 0.0000
430 V A 0.0000
431 M A 0.0000
432 H A 0.0000
433 E A -0.9862
434 A A -1.4405
435 L A 0.0000
436 H A -1.6999
437 N A -1.5690
438 H A -1.0727
439 Y A -0.0901
440 T A -0.2817
441 Q A -0.5062
442 K A -0.7569
443 S A -0.5917
444 L A 0.1041
445 S A 0.3787
446 L A 0.9193
447 S A 0.2002
448 P A -0.4950
449 G A -1.1791
450 K A -2.2841
451 E A -1.7659
452 V A -1.3448
453 K A -2.1107
454 L A 0.0000
455 E A -2.3557
456 E A -1.2976
457 S A -1.1643
458 G A -0.9955
459 G A -0.6342
460 G A 0.0000
461 L A 0.0417
462 V A -0.6324
463 Q A -1.7553
464 P A -1.8840
465 G A -2.0553
466 G A -1.5949
467 S A -1.5096
468 M A -1.2257
469 K A -2.0063
470 L A 0.0000
471 S A -0.7508
472 C A 0.0000
473 V A -0.4668
474 A A 0.0000
475 S A -1.0041
476 G A -0.9969
477 F A 0.2638
478 I A 1.4701
479 F A 0.0000
480 S A -0.4853
481 N A -0.3536
482 H A 0.0000
483 W A 0.0449
484 M A 0.0000
485 N A 0.0000
486 W A 0.0000
487 V A 0.0000
488 R A -0.7074
489 Q A -1.2277
490 S A 0.0000
491 P A -1.8546
492 E A -2.5213
493 K A -1.7168
494 G A -1.2464
495 L A 0.0000
496 E A -1.1135
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 -0.5542
503 S A 0.0000
504 K A -1.6494
505 S A -0.4137
506 I A 0.9338
507 N A -0.1763
508 S A -0.7347
509 A A -0.3096
510 T A -0.4814
511 H A -0.6543
512 Y A -1.0375
513 A A -1.4719
514 E A -2.5306
515 S A -1.6833
516 V A 0.0000
517 K A -2.6470
518 G A -1.8532
519 R A -1.7442
520 F A 0.0000
521 T A -0.8590
522 I A 0.0000
523 S A -0.4423
524 R A -1.0641
525 D A -1.4789
526 D A -1.4119
527 S A -1.4703
528 K A -2.0043
529 S A -0.7720
530 A A 0.0000
531 V A 0.0000
532 Y A -0.4441
533 L A 0.0000
534 Q A -1.3769
535 M A 0.0000
536 T A -1.7480
537 D A -2.6856
538 L A 0.0000
539 R A -2.7685
540 T A -1.8360
541 E A -2.5068
542 D A 0.0000
543 T A -0.9215
544 G A -0.4870
545 V A -0.1673
546 Y A 0.0000
547 Y A 0.0000
548 C A 0.0000
549 S A 0.0000
550 R A 0.0000
551 N A 0.0000
552 Y A 0.9522
553 Y A 1.1435
554 G A 0.5445
555 S A 0.3596
556 T A 0.0000
557 Y A 0.0000
558 D A 0.0715
559 Y A -0.0008
560 W A 0.0000
561 G A -1.6289
562 Q A -1.9345
563 G A -1.2582
564 T A -0.7662
565 T A -0.2584
566 L A 0.0000
567 T A -0.4858
568 V A 0.0000
569 S A -0.8273
570 S A -0.7340
571 A A -0.4707
572 S A -0.5885
573 T A -0.6690
574 K A -1.4044
575 G A -1.2965
576 P A -0.7172
577 S A -0.3227
578 V A 0.0000
579 F A -0.4521
580 P A -0.5900
581 L A 0.0000
582 A A 0.0000
583 P A 0.0000
584 S A 0.0000
585 S A -0.6566
586 K A -1.0464
587 S A -0.6706
588 T A -0.6205
589 S A -0.7119
590 G A -0.8603
591 G A -0.8788
592 T A -0.5275
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 0.1283
599 V A 0.0000
600 K A -0.3141
601 D A -0.6667
602 Y A 0.0000
603 F A -0.2039
604 P A 0.0000
605 E A -0.4159
606 P A -0.4808
607 V A 0.0000
608 T A -0.6229
609 V A -0.3335
610 S A -0.3198
611 W A 0.0000
612 N A -0.7335
613 S A -0.5606
614 G A -0.2363
615 A A -0.1079
616 L A 0.0896
617 T A -0.1354
618 S A -0.2259
619 G A -0.3060
620 V A 0.0201
621 H A -0.5246
622 T A -0.2807
623 F A 0.0000
624 P A -0.2698
625 A A 0.4875
626 V A 1.4127
627 L A 1.7257
628 Q A 0.4009
629 S A -0.0961
630 S A -0.3073
631 G A -0.1405
632 L A 0.2507
633 Y A 0.6204
634 S A 0.4243
635 L A 0.0000
636 S A 0.0310
637 S A 0.0000
638 V A 0.0000
639 V A 0.0000
640 T A -0.1305
641 V A 0.0000
642 P A -0.5103
643 S A 0.0000
644 S A -0.9320
645 S A 0.0000
646 L A -0.8175
647 G A -1.3258
648 T A -1.3382
649 Q A -1.4928
650 T A -1.1146
651 Y A 0.0000
652 I A -1.1285
653 C A 0.0000
654 N A -1.3673
655 V A 0.0000
656 N A -1.6159
657 H A 0.0000
658 K A -1.8357
659 P A -1.0300
660 S A -1.4875
661 N A -2.2219
662 T A -1.6593
663 K A -2.2627
664 V A -1.0191
665 D A -2.2234
666 K A -1.9525
667 K A -2.3769
668 V A 0.0000
669 E A -1.7400
670 P A -0.9734
671 K A -1.3520
672 S A -1.1833
673 C A 0.0000
674 D A -1.8088
675 K A -2.6666
676 T A -1.6269
677 H A -1.5849
678 T A -0.9115
679 C A -0.4436
680 P A -0.2314
681 P A -0.5580
682 C A -0.1807
683 P A 0.0000
684 A A -0.5315
685 P A 0.0694
686 E A 0.6054
687 L A 1.8875
688 L A 1.7531
689 G A 0.0000
690 G A 0.0000
691 P A 0.0000
692 S A 0.5370
693 V A 0.0000
694 F A 2.1878
695 L A 1.6125
696 F A 1.8457
697 P A 0.0418
698 P A 0.0000
699 K A -2.1859
700 P A -1.3866
701 K A -0.9064
702 D A -1.0198
703 T A 0.0000
704 L A 0.0000
705 M A 0.9031
706 I A 1.7447
707 S A 0.3716
708 R A -0.6159
709 T A -0.4800
710 P A 0.0000
711 E A -0.8055
712 V A 0.0000
713 T A 1.0025
714 C A 0.0000
715 V A 1.2656
716 V A 0.0000
717 V A 0.0000
718 D A 0.0000
719 V A 0.0000
720 S A 0.0000
721 H A -2.0564
722 E A -2.3249
723 D A -2.0452
724 P A -2.4791
725 E A -3.1280
726 V A -2.1065
727 K A -2.4617
728 F A -1.2840
729 N A -1.9609
730 W A 0.0000
731 Y A -0.9629
732 V A -1.0165
733 D A -2.0829
734 G A -0.8583
735 V A 0.4839
736 E A -1.1315
737 V A -0.8544
738 H A -2.0482
739 N A -1.9800
740 A A -1.7053
741 K A -2.3379
742 T A -2.0286
743 K A -2.8138
744 P A -2.5810
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992 H A -0.2602
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996 F A 0.1256
997 T A 0.0626
998 F A 0.3048
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1000 S A -0.2806
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1004 L A 0.0000
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1008 R A -0.9861
1009 T A 0.2599
1010 V A 1.2506
1011 A A 0.4307
1012 A A 0.0396
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1015 V A 0.0000
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1154 T A -2.0080
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1156 G A -1.7715
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1311 T A -1.1855
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1314 G A -0.4461
1315 L A -0.3298
1316 S A -0.4013
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1318 P A -0.5125
1319 V A 0.1432
1320 T A -0.3789
1321 K A -0.7268
1322 S A -0.6603
1323 F A 0.0000
1324 N A -1.6245
1325 R A -1.6622
1326 G A 0.0000
1327 E A -1.0420
1328 C A -0.7581
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Laboratory of Theory of Biopolymers 2018