Project name: sars2

Chain sequence(s)	E: TNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCG
Selected Chain(s)	E
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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 E 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                                          (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:36)

• Minimal score value: -2.9938
• Maximal score value: 1.8356
• Average score: -0.4307
• Total score value: -83.5636

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
333	T	E	-0.4422
334	N	E	-0.6545
335	L	E	0.6182
336	C	E	0.0000
337	P	E	-0.5251
338	F	E	0.0000
339	G	E	-1.6267
340	E	E	-2.5521
341	V	E	0.0000
342	F	E	0.0000
343	N	E	-2.2973
344	A	E	-1.9005
345	T	E	-1.3072
346	R	E	-1.8973
347	F	E	0.0000
348	A	E	-0.7189
349	S	E	-0.2581
350	V	E	0.0000
351	Y	E	0.4438
352	A	E	0.1368
353	W	E	0.0000
354	N	E	-1.3547
355	R	E	-1.6029
356	K	E	-2.0874
357	R	E	-2.2554
358	I	E	0.0000
359	S	E	-1.1435
360	N	E	-1.2547
361	C	E	-0.3663
362	V	E	0.0638
363	A	E	0.0000
364	D	E	-0.5488
365	Y	E	0.0000
366	S	E	0.0539
367	V	E	1.2236
368	L	E	0.7331
369	Y	E	0.4809
370	N	E	-0.2853
371	S	E	0.0584
372	A	E	-0.0072
373	S	E	-0.1536
374	F	E	0.2138
375	S	E	-0.2242
376	T	E	-0.4397
377	F	E	-0.2882
378	K	E	-1.4261
379	C	E	-0.6057
380	Y	E	-0.5138
381	G	E	-0.6290
382	V	E	-0.4582
383	S	E	-0.8644
384	P	E	0.0000
385	T	E	-1.2462
386	K	E	-2.1925
387	L	E	0.0000
388	N	E	-1.5412
389	D	E	-2.2235
390	L	E	-0.4197
391	C	E	0.4493
392	F	E	0.0000
393	T	E	0.0000
394	N	E	-0.3035
395	V	E	0.0000
396	Y	E	-1.0045
397	A	E	0.0000
398	D	E	0.0000
399	S	E	0.0000
400	F	E	0.0000
401	V	E	0.0000
402	I	E	0.0000
403	R	E	-0.1817
404	G	E	-0.1911
405	D	E	-0.7742
406	E	E	-1.2049
407	V	E	-1.1171
408	R	E	-2.2449
409	Q	E	-1.7456
410	I	E	0.0000
411	A	E	-1.3032
412	P	E	-1.7949
413	G	E	-1.6889
414	Q	E	-1.8150
415	T	E	-1.2909
416	G	E	-1.1537
417	K	E	-1.1139
418	I	E	0.0000
419	A	E	0.0000
420	D	E	-1.5458
421	Y	E	-1.2668
422	N	E	0.0000
423	Y	E	0.0000
424	K	E	-1.6354
425	L	E	0.0000
426	P	E	-2.0084
427	D	E	-2.9938
428	D	E	-2.7846
429	F	E	0.0000
430	T	E	-0.8420
431	G	E	0.0000
432	C	E	0.0000
433	V	E	0.0000
434	I	E	0.0000
435	A	E	0.0000
436	W	E	-0.0277
437	N	E	-0.3342
438	S	E	0.0000
439	N	E	-0.5307
440	N	E	-1.0791
441	L	E	0.2235
442	D	E	0.0000
443	S	E	-0.6988
444	K	E	-1.0549
445	V	E	0.4655
446	G	E	-0.0729
447	G	E	0.0000
448	N	E	0.0184
449	Y	E	0.6166
450	N	E	-0.0878
451	Y	E	0.0000
452	L	E	0.4042
453	Y	E	0.2331
454	R	E	0.0000
455	L	E	0.3593
456	F	E	-0.1377
457	R	E	-1.5560
458	K	E	-2.1762
459	S	E	-1.8891
460	N	E	-2.4254
461	L	E	0.0000
462	K	E	-2.3424
463	P	E	-1.5766
464	F	E	-0.5888
465	E	E	-1.4371
466	R	E	-1.0361
467	D	E	0.1545
468	I	E	1.4139
469	S	E	0.1731
470	T	E	-0.3359
471	E	E	-1.3786
472	I	E	-0.7275
473	Y	E	-0.5944
474	Q	E	-1.6508
475	A	E	-0.5355
476	G	E	-0.4861
477	S	E	-0.7068
478	T	E	-0.5263
479	P	E	-0.9105
480	C	E	0.0000
481	N	E	-1.6549
482	G	E	-0.9414
483	V	E	0.4550
484	E	E	-0.7086
485	G	E	-0.1014
486	F	E	1.2989
487	N	E	-0.0116
488	C	E	0.0000
489	Y	E	0.5383
490	F	E	0.4421
491	P	E	0.0000
492	L	E	0.0000
493	Q	E	0.0762
494	S	E	0.1245
495	Y	E	0.0000
496	G	E	0.0029
497	F	E	0.0000
498	Q	E	-0.7856
499	P	E	-0.4911
500	T	E	-0.1085
501	N	E	0.0648
502	G	E	0.4806
503	V	E	1.5176
504	G	E	0.7697
505	Y	E	1.1068
506	Q	E	0.2571
507	P	E	0.0000
508	Y	E	0.1808
509	R	E	0.0000
510	V	E	0.0000
511	V	E	0.0000
512	V	E	0.0000
513	L	E	0.0000
514	S	E	-0.2488
515	F	E	0.0000
516	E	E	0.6741
517	L	E	1.8356
518	L	E	1.5682
519	H	E	-0.0053
520	A	E	0.1058
521	P	E	-0.1204
522	A	E	0.2200
523	T	E	-0.4517
524	V	E	0.0000
525	C	E	-0.2737
526	G	E	-0.6965