Project name: SARS

Chain sequence(s)	E: CPFGEVFNATKFPSVYAWERKKISNCVADYSVLYNSTFFSTFKCYGVSATKLNVYADSFVVKGDDVRQIAPGQTGVIADYNYKLPDDFMGCVLAWNTRNIDATSTGNYNYKYRYLRHGKLRPFERDISNVPFSPDGKPCTPPALNCYWPLNDYGFYTTTGIGYQPYRVVVLSFE
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                                          (00:01:59)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:00)

• Minimal score value: -2.9731
• Maximal score value: 1.7302
• Average score: -0.3458
• Total score value: -60.1737

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
323	C	E	0.7049
324	P	E	-0.4385
325	F	E	0.0000
326	G	E	-1.4611
327	E	E	-2.4131
328	V	E	0.0000
329	F	E	0.0000
330	N	E	-2.1807
331	A	E	-1.8315
332	T	E	-1.1822
333	K	E	-1.7013
334	F	E	0.0000
335	P	E	-0.9842
336	S	E	-0.7076
337	V	E	0.0000
338	Y	E	0.0000
339	A	E	-0.2711
340	W	E	0.0000
341	E	E	-2.1569
342	R	E	-1.9743
343	K	E	-2.4216
344	K	E	-2.1026
345	I	E	0.0000
346	S	E	-1.1903
347	N	E	-0.8968
348	C	E	0.4512
349	V	E	1.2729
350	A	E	0.2069
351	D	E	-0.9635
352	Y	E	-0.0450
353	S	E	-0.0349
354	V	E	1.2289
355	L	E	0.0000
356	Y	E	-0.0137
357	N	E	-0.5615
358	S	E	0.2888
359	T	E	0.7071
360	F	E	1.7131
361	F	E	1.0099
362	S	E	0.1478
363	T	E	-0.3000
364	F	E	-0.1676
365	K	E	-1.1904
366	C	E	-0.1012
367	Y	E	0.2829
368	G	E	0.6502
369	V	E	1.4030
370	S	E	0.3042
371	A	E	0.1729
372	T	E	-0.7999
373	K	E	-1.6144
374	L	E	-0.0087
375	N	E	-0.8724
382	V	E	-0.2809
383	Y	E	-0.5064
384	A	E	0.0000
385	D	E	0.0000
386	S	E	0.0000
387	F	E	0.0000
388	V	E	0.0000
389	V	E	0.0000
390	K	E	-0.1617
391	G	E	-0.1732
392	D	E	-0.9894
393	D	E	-1.0210
394	V	E	-1.1941
395	R	E	-2.2493
396	Q	E	-1.4095
397	I	E	0.0000
398	A	E	0.0000
399	P	E	-1.3209
400	G	E	-1.6396
401	Q	E	-1.4863
402	T	E	-0.6986
403	G	E	-0.1582
404	V	E	0.6500
405	I	E	0.0000
406	A	E	0.0000
407	D	E	-0.8579
408	Y	E	-0.9217
409	N	E	0.0000
410	Y	E	0.0000
411	K	E	-1.6366
412	L	E	0.0000
413	P	E	0.0000
414	D	E	-2.4854
415	D	E	-1.7738
416	F	E	0.8388
417	M	E	0.5770
418	G	E	0.0000
419	C	E	0.0000
420	V	E	0.0000
421	L	E	0.0000
422	A	E	0.0000
423	W	E	0.0000
424	N	E	-0.2831
425	T	E	0.0000
426	R	E	-0.7286
427	N	E	-0.9074
428	I	E	0.8089
429	D	E	0.0000
430	A	E	-0.1111
431	T	E	-0.0096
432	S	E	-0.4271
433	T	E	-0.0368
434	G	E	0.0341
435	N	E	0.0275
436	Y	E	-0.0563
437	N	E	-1.1664
438	Y	E	0.0000
439	K	E	-1.1466
440	Y	E	-0.1698
441	R	E	0.0000
442	Y	E	0.8576
443	L	E	0.2195
444	R	E	-1.0389
445	H	E	-2.0610
446	G	E	-2.0860
447	K	E	-2.7310
448	L	E	0.0000
449	R	E	-2.9306
450	P	E	-1.9917
451	F	E	-1.1601
452	E	E	-2.8252
453	R	E	-2.2053
454	D	E	-0.5710
455	I	E	1.3537
456	S	E	0.5358
457	N	E	0.3851
458	V	E	1.7267
459	P	E	0.9299
460	F	E	-0.0413
461	S	E	0.0000
462	P	E	-1.9092
463	D	E	-2.9731
464	G	E	-2.4780
465	K	E	-2.7428
466	P	E	-1.1242
467	C	E	-0.0814
468	T	E	-0.1673
469	P	E	0.1945
470	P	E	0.1489
471	A	E	0.4370
472	L	E	1.0036
473	N	E	-0.7565
474	C	E	0.3819
475	Y	E	1.4497
476	W	E	1.5597
477	P	E	0.0000
478	L	E	0.2563
479	N	E	-0.8047
480	D	E	-1.7273
481	Y	E	-0.6076
482	G	E	-0.1709
483	F	E	0.0000
484	Y	E	0.4140
485	T	E	0.0596
486	T	E	0.2015
487	T	E	0.5721
488	G	E	0.8277
489	I	E	1.7302
490	G	E	0.8315
491	Y	E	1.3471
492	Q	E	0.4199
493	P	E	0.0000
494	Y	E	0.0000
495	R	E	0.0000
496	V	E	0.0000
497	V	E	0.0000
498	V	E	0.0000
499	L	E	0.0000
500	S	E	0.6481
501	F	E	0.7038
502	E	E	-1.0707