Project name: WT_TSA1_pCri8a(42-645)

Chain sequence(s)	A: MGSSHHHHHHSSGENLYFQGAMAIAMLVPNKTQVVPKSGGEGKVKDIFASPALVRAGGVMIAFVEGRTKNKLFPEVIDLSSSDIVAGYIKAPETWQSLVAEVTKEYWQAHTVLESANNSNHRVGVARLPTGITRGNKVFLLVGSYEERREIDDYIWKAEAWNIKVIEGEATQSTEVQPTQPINWSEPKPLFQTDSPNNKGDLKEFLGGGGSGIVMGNGTLVFPLTAKDESNKVFSLITYSTDDGQKWEIPGGVSSVACRSPRVTEWEEGTLLMVTYCEDGRKVFESRDMGKTWTEAFGTLPGVWLKSGPELPEVSLRVDALITATIEGRKVMLYTQKVRHFLEVDEPNALHLWVTDNNRTFHLGPFSVDCAENKTFANTLLYSDDALHLLQAKGDHESTAVSLARLTEELNTINSVLSTWVQLDASFSESSIPTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
Selected Chain(s)	A
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 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                                          (00:08:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:00)

• Minimal score value: -3.6162
• Maximal score value: 1.5358
• Average score: -0.783
• Total score value: -490.9595

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
1	M	A	0.7485
2	G	A	-0.2313
3	S	A	-0.6607
4	S	A	-1.1806
5	H	A	-2.0869
6	H	A	-2.3975
7	H	A	-2.6064
8	H	A	-2.6164
9	H	A	-2.3854
10	H	A	-2.0539
11	S	A	-1.6722
12	S	A	-1.8772
13	G	A	-1.6799
14	E	A	-2.0558
15	N	A	-1.2865
16	L	A	0.5480
17	Y	A	0.9738
18	F	A	0.0565
19	Q	A	-0.8187
20	G	A	-0.5663
21	A	A	-0.2883
22	M	A	0.7706
23	A	A	0.5660
24	I	A	0.5799
25	A	A	0.3214
26	M	A	0.0000
27	L	A	0.0000
28	V	A	-0.1888
29	P	A	-0.9957
30	N	A	-1.7817
31	K	A	-2.1449
32	T	A	0.0000
33	Q	A	-1.5080
34	V	A	0.0000
35	V	A	-1.3910
36	P	A	-1.9087
37	K	A	-2.2074
38	S	A	-1.6013
39	G	A	-1.5934
40	G	A	-1.9438
41	E	A	-2.5044
42	G	A	-1.9343
43	K	A	-1.7201
44	V	A	-0.6489
45	K	A	0.0000
46	D	A	-1.0989
47	I	A	-0.8246
48	F	A	0.0000
49	A	A	0.0794
50	S	A	0.0737
51	P	A	0.0000
52	A	A	0.0000
53	L	A	0.0000
54	V	A	0.0000
55	R	A	-1.0323
56	A	A	0.0000
57	G	A	-1.4340
58	G	A	-1.0279
59	V	A	0.0000
60	M	A	0.0000
61	I	A	0.0000
62	A	A	0.0000
63	F	A	0.0000
64	V	A	0.0000
65	E	A	0.0000
66	G	A	0.0000
67	R	A	-0.5493
68	T	A	-0.9071
69	K	A	-1.4961
70	N	A	-1.6415
71	K	A	-2.0134
72	L	A	-0.8349
73	F	A	0.0000
74	P	A	-1.2736
75	E	A	-1.5032
76	V	A	0.1311
77	I	A	0.5487
78	D	A	-1.2772
79	L	A	0.0000
80	S	A	0.0000
81	S	A	0.0000
82	S	A	0.0000
83	D	A	0.0000
84	I	A	0.0000
85	V	A	0.0000
86	A	A	0.0000
87	G	A	0.0000
88	Y	A	0.0000
89	I	A	0.0000
90	K	A	-1.4272
91	A	A	-1.1148
92	P	A	-1.4354
93	E	A	-2.1638
94	T	A	-1.2920
95	W	A	0.0000
96	Q	A	-1.3976
97	S	A	-1.1629
98	L	A	0.0000
99	V	A	-0.1890
100	A	A	-0.8741
101	E	A	-1.0718
102	V	A	0.0000
103	T	A	-1.1006
104	K	A	-2.1776
105	E	A	-2.0531
106	Y	A	-0.3318
107	W	A	-0.8014
108	Q	A	-0.9737
109	A	A	0.0000
110	H	A	-0.8796
111	T	A	-0.9025
112	V	A	-0.7621
113	L	A	0.0000
114	E	A	-1.8425
115	S	A	0.0000
116	A	A	-1.4089
117	N	A	-2.4942
118	N	A	-2.6164
119	S	A	-2.1695
120	N	A	-2.3202
121	H	A	-1.7950
122	R	A	-2.7351
123	V	A	0.0000
124	G	A	0.0000
125	V	A	0.0000
126	A	A	0.0000
127	R	A	-0.5003
128	L	A	-0.0273
129	P	A	0.0000
130	T	A	0.0000
131	G	A	0.0000
132	I	A	0.0000
133	T	A	-0.9346
134	R	A	-1.2493
135	G	A	-1.4949
136	N	A	-2.0417
137	K	A	-2.5220
138	V	A	0.0000
139	F	A	0.0000
140	L	A	0.0000
141	L	A	0.0000
142	V	A	0.0000
143	G	A	0.0000
144	S	A	-0.5462
145	Y	A	0.0000
146	E	A	-1.5365
147	E	A	-1.6417
148	R	A	-1.7611
149	R	A	-1.1785
150	E	A	-0.8050
151	I	A	0.6499
152	D	A	-1.4216
153	D	A	-1.3681
154	Y	A	0.6465
155	I	A	0.3734
156	W	A	-0.4282
157	K	A	-1.4335
158	A	A	-1.1493
159	E	A	-1.1788
160	A	A	-0.5852
161	W	A	-0.5804
162	N	A	-0.6431
163	I	A	0.0000
164	K	A	-1.0588
165	V	A	0.0000
166	I	A	0.0000
167	E	A	-2.6062
168	G	A	0.0000
169	E	A	-3.0388
170	A	A	0.0000
171	T	A	-1.6539
172	Q	A	-1.8075
173	S	A	-1.2959
174	T	A	-1.0085
175	E	A	-1.6218
176	V	A	0.2830
177	Q	A	-1.1331
178	P	A	-1.1915
179	T	A	-0.8538
180	Q	A	-1.2076
181	P	A	0.0000
182	I	A	0.0000
183	N	A	-2.1845
184	W	A	-1.8071
185	S	A	-2.0789
186	E	A	-2.5343
187	P	A	-2.0822
188	K	A	-2.5902
189	P	A	-1.2117
190	L	A	0.0000
191	F	A	-0.6226
192	Q	A	-1.9250
193	T	A	-1.4951
194	D	A	-2.4131
195	S	A	-2.0563
196	P	A	-2.0284
197	N	A	-2.5105
198	N	A	-3.2725
199	K	A	-3.2234
200	G	A	-3.0528
201	D	A	-3.6162
202	L	A	-2.8606
203	K	A	-3.0577
204	E	A	-1.6466
205	F	A	-0.4799
206	L	A	-0.3452
207	G	A	0.0000
208	G	A	0.0000
209	G	A	0.0000
210	G	A	0.0000
211	S	A	0.1130
212	G	A	0.0000
213	I	A	0.4529
214	V	A	0.3897
215	M	A	0.0000
216	G	A	-1.6147
217	N	A	-1.7367
218	G	A	-0.8673
219	T	A	0.0000
220	L	A	0.0000
221	V	A	0.0000
222	F	A	0.0000
223	P	A	0.0000
224	L	A	0.0000
225	T	A	-0.4961
226	A	A	0.0000
227	K	A	-2.2433
228	D	A	-3.1466
229	E	A	-3.6126
230	S	A	-2.5426
231	N	A	-3.0485
232	K	A	-2.0283
233	V	A	0.0000
234	F	A	-0.1479
235	S	A	0.0000
236	L	A	0.0000
237	I	A	0.0000
238	T	A	0.0000
239	Y	A	-0.3339
240	S	A	0.0000
241	T	A	-1.3033
242	D	A	-1.6294
243	D	A	-1.6680
244	G	A	-1.9598
245	Q	A	-2.6753
246	K	A	-2.6802
247	W	A	-1.5281
248	E	A	-1.1815
249	I	A	-0.6571
250	P	A	0.0000
251	G	A	-1.2865
252	G	A	0.0000
253	V	A	0.5129
254	S	A	0.0000
255	S	A	0.0153
256	V	A	0.5960
257	A	A	-0.9820
258	C	A	0.0000
259	R	A	-1.7828
260	S	A	-0.9366
261	P	A	0.0000
262	R	A	-0.3874
263	V	A	0.0000
264	T	A	0.0000
265	E	A	-1.0260
266	W	A	0.0000
267	E	A	-3.2248
268	E	A	-3.4177
269	G	A	-2.5793
270	T	A	0.0000
271	L	A	0.0000
272	L	A	0.0000
273	M	A	0.0000
274	V	A	0.0000
275	T	A	0.0000
276	Y	A	-1.3765
277	C	A	0.0000
278	E	A	-3.2755
279	D	A	-3.3848
280	G	A	0.0000
281	R	A	0.0000
282	K	A	-0.7757
283	V	A	0.0000
284	F	A	0.0000
285	E	A	-1.0517
286	S	A	0.0000
287	R	A	-2.9224
288	D	A	-2.0128
289	M	A	-1.1741
290	G	A	0.0000
291	K	A	-2.0988
292	T	A	-1.3151
293	W	A	-0.9410
294	T	A	-0.6953
295	E	A	-0.9621
296	A	A	-0.1998
297	F	A	0.7900
298	G	A	0.1044
299	T	A	-0.1311
300	L	A	0.0000
301	P	A	0.0000
302	G	A	0.0000
303	V	A	0.0000
304	W	A	0.0000
305	L	A	-1.0299
306	K	A	-2.3356
307	S	A	-2.4568
308	G	A	-1.9146
309	P	A	-1.3628
310	E	A	-2.1116
311	L	A	-1.1859
312	P	A	-1.0672
313	E	A	-1.8469
314	V	A	0.8776
315	S	A	0.1790
316	L	A	0.0000
317	R	A	-0.2617
318	V	A	0.0000
319	D	A	-0.3404
320	A	A	0.0000
321	L	A	0.0000
322	I	A	0.2506
323	T	A	-0.1076
324	A	A	0.0000
325	T	A	-1.4316
326	I	A	0.0000
327	E	A	-2.5801
328	G	A	-1.7970
329	R	A	-1.8198
330	K	A	-1.9190
331	V	A	0.0000
332	M	A	0.0000
333	L	A	0.0000
334	Y	A	0.0000
335	T	A	0.0000
336	Q	A	0.0000
337	K	A	-0.1884
338	V	A	0.0000
339	R	A	-0.4450
340	H	A	-0.1068
341	F	A	1.5358
342	L	A	1.4654
343	E	A	-0.5884
344	V	A	0.5145
345	D	A	-1.5175
346	E	A	-1.0419
347	P	A	-0.5981
348	N	A	0.0000
349	A	A	0.0000
350	L	A	0.0000
351	H	A	0.0000
352	L	A	0.0000
353	W	A	0.0000
354	V	A	0.0000
355	T	A	0.0000
356	D	A	-0.6814
357	N	A	-0.6330
358	N	A	-0.6573
359	R	A	0.0000
360	T	A	0.0000
361	F	A	-0.1198
362	H	A	-0.3964
363	L	A	0.0000
364	G	A	0.0000
365	P	A	0.5491
366	F	A	0.4886
367	S	A	0.0000
368	V	A	0.9484
369	D	A	0.0000
370	C	A	-0.8808
371	A	A	-1.4538
372	E	A	-2.6906
373	N	A	-2.2011
374	K	A	-1.5957
375	T	A	0.0000
376	F	A	0.4093
377	A	A	0.1886
378	N	A	0.0000
379	T	A	0.0000
380	L	A	0.0000
381	L	A	0.0029
382	Y	A	-0.5328
383	S	A	-1.4066
384	D	A	-2.6852
385	D	A	-2.8557
386	A	A	0.0000
387	L	A	0.0000
388	H	A	0.0000
389	L	A	0.0000
390	L	A	0.0000
391	Q	A	0.0000
392	A	A	0.0000
393	K	A	-1.0919
394	G	A	0.0000
395	D	A	-2.8297
396	H	A	-2.6403
397	E	A	-2.7446
398	S	A	-1.8334
399	T	A	0.0000
400	A	A	-0.1282
401	V	A	0.0000
402	S	A	0.1107
403	L	A	0.0000
404	A	A	0.0000
405	R	A	-0.4724
406	L	A	0.0000
407	T	A	-1.5117
408	E	A	-2.5394
409	E	A	0.0000
410	L	A	0.0000
411	N	A	-2.0621
412	T	A	-1.2623
413	I	A	0.0000
414	N	A	-1.4772
415	S	A	-0.8362
416	V	A	0.0000
417	L	A	0.0000
418	S	A	-0.6819
419	T	A	-0.3578
420	W	A	0.0000
421	V	A	0.0456
422	Q	A	-0.7318
423	L	A	-0.4427
424	D	A	-0.5245
425	A	A	-0.7524
426	S	A	-0.9422
427	F	A	0.0000
428	S	A	-1.3321
429	E	A	-2.0590
430	S	A	-1.1957
431	S	A	-0.7846
432	I	A	-0.2329
433	P	A	-0.3400
434	T	A	-0.1138
435	A	A	-0.3575
436	G	A	-0.7194
437	L	A	0.0000
438	V	A	0.0000
439	G	A	0.0000
440	F	A	0.0000
441	L	A	0.0000
442	S	A	-1.3763
443	N	A	-2.0631
444	T	A	-1.5721
445	T	A	-0.8486
446	S	A	-0.8700
447	S	A	-0.9002
448	G	A	-1.5264
449	D	A	-1.7038
450	T	A	0.0000
451	W	A	0.0000
452	I	A	-0.6062
453	D	A	0.0000
454	G	A	-0.5522
455	Y	A	0.0000
456	R	A	-0.8794
457	C	A	0.0000
458	M	A	-0.2599
459	N	A	-0.5618
460	A	A	0.0000
461	T	A	-0.6687
462	V	A	0.0000
463	T	A	-1.5557
464	K	A	-2.4584
465	A	A	-1.8398
466	A	A	-1.4140
467	K	A	-2.7417
468	V	A	-1.9681
469	E	A	-2.8202
470	N	A	-2.4529
471	G	A	0.0000
472	F	A	0.0000
473	K	A	-1.4979
474	F	A	0.0000
475	T	A	-1.0508
476	G	A	-1.4608
477	P	A	-1.8786
478	G	A	-1.6753
479	S	A	0.0000
480	R	A	-1.9557
481	A	A	0.0000
482	T	A	-0.4186
483	W	A	0.0000
484	P	A	-0.2226
485	V	A	0.0000
486	N	A	0.0000
487	S	A	-1.3428
488	R	A	-1.9549
489	W	A	-0.8126
490	D	A	-0.8395
491	I	A	-0.4833
492	K	A	-0.6078
493	Q	A	0.0000
494	Y	A	0.0000
495	G	A	0.0000
496	F	A	0.0000
497	V	A	0.0000
498	D	A	0.0000
499	Y	A	-0.8264
500	N	A	-1.5475
501	F	A	0.0000
502	T	A	0.0000
503	I	A	0.0000
504	V	A	0.0000
505	A	A	0.0000
506	M	A	-0.9875
507	A	A	0.0000
508	T	A	-1.9731
509	I	A	0.0000
510	H	A	-1.6120
511	Q	A	-1.0540
512	V	A	0.1974
513	P	A	0.0000
514	S	A	-1.3230
515	E	A	-2.3674
516	S	A	-1.2666
517	T	A	0.0000
518	P	A	-0.7531
519	L	A	0.0000
520	L	A	0.0000
521	G	A	0.0000
522	A	A	0.0000
523	S	A	0.0000
524	L	A	0.0000
525	R	A	-2.4495
526	G	A	-2.5486
527	N	A	-2.8664
528	K	A	-3.3840
529	R	A	-3.2762
530	T	A	-2.3383
531	K	A	-1.7926
532	L	A	0.0000
533	I	A	0.0000
534	G	A	0.0000
535	L	A	0.0000
536	S	A	0.0000
537	Y	A	0.0000
538	G	A	0.0000
539	A	A	-0.5970
540	G	A	-0.5985
541	G	A	-0.6882
542	K	A	-1.1306
543	W	A	0.0000
544	E	A	0.0000
545	T	A	0.0000
546	V	A	0.0000
547	Y	A	-0.9815
548	D	A	-1.7278
549	G	A	-1.8044
550	T	A	-1.4818
551	K	A	-1.6552
552	T	A	-0.1482
553	V	A	0.8334
554	Q	A	-0.2630
555	G	A	-0.6533
556	G	A	-0.3633
557	T	A	-1.0976
558	W	A	0.0000
559	E	A	-2.4545
560	P	A	-1.9822
561	G	A	-2.4951
562	R	A	-3.4015
563	E	A	-3.3920
564	Y	A	-2.3677
565	Q	A	-1.7863
566	V	A	0.0000
567	A	A	0.0000
568	L	A	0.0000
569	M	A	-0.3269
570	L	A	0.0000
571	Q	A	-2.1549
572	D	A	-2.6175
573	G	A	0.0000
574	N	A	-1.3103
575	K	A	-1.4832
576	G	A	0.0000
577	F	A	-0.0879
578	V	A	0.0000
579	Y	A	0.3989
580	V	A	0.0000
581	D	A	-1.8430
582	G	A	-0.4479
583	V	A	1.1556
584	L	A	0.7203
585	V	A	0.0000
586	G	A	-0.3872
587	N	A	-1.2415
588	P	A	-0.5945
589	A	A	-0.3280
590	M	A	0.2188
591	L	A	0.0000
592	P	A	-1.0751
593	T	A	-1.4842
594	P	A	-1.6603
595	E	A	-2.5588
596	E	A	-2.4964
597	R	A	-1.3709
598	W	A	-0.4010
599	T	A	-0.9214
600	E	A	-1.6846
601	F	A	0.0000
602	S	A	0.0000
603	H	A	-0.6285
604	F	A	0.0000
605	Y	A	0.0000
606	F	A	0.0000
607	G	A	0.0000
608	G	A	-1.3819
609	D	A	0.0000
610	E	A	-2.7622
611	G	A	-2.4209
612	D	A	-2.8231
613	S	A	0.0000
614	G	A	-1.4222
615	S	A	0.0000
616	D	A	-0.7207
617	A	A	0.0000
618	T	A	-0.7201
619	L	A	0.0000
620	T	A	-1.0478
621	D	A	-1.0966
622	V	A	0.0000
623	F	A	0.0000
624	L	A	0.0000
625	Y	A	0.0000
626	N	A	-1.1559
627	R	A	-2.0164