Project name: 369c8e5ede0f439 [mutate: YF60A] [mutate: FW60A, YF164A]

Chain sequence(s)	A: KINWEQVKEWDRKYLMRTFSTQNEYQPVPIESTEGDYLIMPDGTRLLDFFNQLFCVNLGQKNQKVNAAIKEALDRYGFVWDTYATDYKAKAAKIIIEDILGDEDWPGKVRFVSTGSEAVETALNIARLYTNRPLVVTREHDYHGWTGGAATVTRLRSYRSGLVGENSESFSAQIPGSSYNSAVLMAPSPNMFQDSDGNLLKDENGELLSVKYTRRMIENYGPEQVAAVITEVSQGAGSAMPPYEYIPQIRKMTKELGVLWINDEVLTGFGRTGKWFGYQHYGVQPDIITMGKGLSSSSLPAGAVLVSKEIAAFMDKHRWESVSTYAGHPVAMAAVCANLEVMMEENFVEQAKDSGEYIRSKLELLQEKHKSIGNFDGYGLLWIVDIVNAKTKTPYVKLDRNFTHGMNPNQIPTQIIMKKALEKGVLIGGVMPNTMRIGASLNVSRGDIDKAMDALDYALDYLESGEWQ; C: KINWEQVKEWDRKYLMRTFSTQNEYQPVPIESTEGDYLIMPDGTRLLDFFNQLYCVNLGQKNQKVNAAIKEALDRYGFVWDTYATDYKAKAAKIIIEDILGDEDWPGKVRFVSTGSEAVETALNIARLYTNRPLVVTREHDYHGWTGGAATVTRLRSYRSGLVGENSESFSAQIPGSSYNSAVLMAPSPNMFQDSDGNLLKDENGELLSVKYTRRMIENYGPEQVAAVITEVSQGAGSAMPPYEYIPQIRKMTKELGVLWINDEVLTGFGRTGKWFGYQHYGVQPDIITMGKGLSSSSLPAGAVLVSKEIAAFMDKHRWESVSTYAGHPVAMAAVCANLEVMMEENFVEQAKDSGEYIRSKLELLQEKHKSIGNFDGYGLLWIVDIVNAKTKTPYVKLDRNFTHGMNPNQIPTQIIMKKALEKGVLIGGVMPNTMRIGASLNVSRGDIDKAMDALDYALDYLESGEWQ; B: SLTVQKINWEQVKEWDRKYLMRTFSTQNEYQPVPIESTEGDYLIMPDGTRLLDFFNQLYCVNLGQKNQKVNAAIKEALDRYGFVWDTYATDYKAKAAKIIIEDILGDEDWPGKVRFVSTGSEAVETALNIARLYTNRPLVVTREHDYHGWTGGAATVTRLRSYRSGLVGENSESFSAQIPGSSYNSAVLMAPSPNMFQDSDGNLLKDENGELLSVKYTRRMIENYGPEQVAAVITEVSQGAGSAMPPYEYIPQIRKMTKELGVLWINDEVLTGFGRTGKWFGYQHYGVQPDIITMGKGLSSSSLPAGAVLVSKEIAAFMDKHRWESVSTYAGHPVAMAAVCANLEVMMEENFVEQAKDSGEYIRSKLELLQEKHKSIGNFDGYGLLWIVDIVNAKTKTPYVKLDRNFTHGMNPNQIPTQIIMKKALEKGVLIGGVMPNTMRIGASLNVSRGDIDKAMDALDYALDYLESGEWQ; D: SLTVQKINWEQVKEWDRKYLMRTFSTQNEYQPVPIESTEGDYLIMPDGTRLLDFFNQLYCVNLGQKNQKVNAAIKEALDRYGFVWDTYATDYKAKAAKIIIEDILGDEDWPGKVRFVSTGSEAVETALNIARLYTNRPLVVTREHDYHGWTGGAATVTRLRSYRSGLVGENSESFSAQIPGSSYNSAVLMAPSPNMFQDSDGNLLKDENGELLSVKYTRRMIENYGPEQVAAVITEVSQGAGSAMPPYEYIPQIRKMTKELGVLWINDEVLTGFGRTGKWFGYQHYGVQPDIITMGKGLSSSSLPAGAVLVSKEIAAFMDKHRWESVSTYAGHPVAMAAVCANLEVMMEENFVEQAKDSGEYIRSKLELLQEKHKSIGNFDGYGLLWIVDIVNAKTKTPYVKLDRNFTHGMNPNQIPTQIIMKKALEKGVLIGGVMPNTMRIGASLNVSRGDIDKAMDALDYALDYLESGEWQ
Selected Chain(s)	A,C,B,D
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	YF164A,FW60A
Energy difference between WT (input) and mutated protein (by FoldX)	0.102375 kcal/mol

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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:11:53)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:12:25)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:24:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:41)

• Minimal score value: -3.7678
• Maximal score value: 1.7076
• Average score: -0.6936
• Total score value: -1305.2636

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
7	K	A	-1.7794
8	I	A	-1.4197
9	N	A	-2.3740
10	W	A	0.0000
11	E	A	-3.1957
12	Q	A	-2.9367
13	V	A	0.0000
14	K	A	-3.0080
15	E	A	-3.3376
16	W	A	-2.2431
17	D	A	0.0000
18	R	A	-2.2940
19	K	A	-2.2974
20	Y	A	0.0000
21	L	A	0.0000
22	M	A	0.0000
23	R	A	0.0000
24	T	A	0.0611
25	F	A	0.2185
26	S	A	-0.8357
27	T	A	0.0000
28	Q	A	-1.9048
29	N	A	-2.3541
30	E	A	-1.9578
31	Y	A	-1.2527
32	Q	A	-1.5687
33	P	A	0.0000
34	V	A	0.0047
35	P	A	0.0000
36	I	A	0.0000
37	E	A	-0.5443
38	S	A	-0.8191
39	T	A	0.0000
40	E	A	-1.3843
41	G	A	-0.8748
42	D	A	-0.6994
43	Y	A	-0.5816
44	L	A	0.0000
45	I	A	-0.7777
46	M	A	-0.7517
47	P	A	-1.4068
48	D	A	-2.1343
49	G	A	-1.5403
50	T	A	-1.2190
51	R	A	-1.4189
52	L	A	0.0000
53	L	A	0.0000
54	D	A	0.0000
55	F	A	0.0000
56	F	A	0.3017
57	N	A	0.0000
58	Q	A	0.0000
59	L	A	0.2903
60	W	A	0.0000	mutated: FW60A
61	C	A	0.0000
62	V	A	0.0000
63	N	A	0.0000
64	L	A	0.0000
65	G	A	0.0000
66	Q	A	0.0000
67	K	A	-1.5900
68	N	A	-1.6515
69	Q	A	-2.4984
70	K	A	-2.4361
71	V	A	0.0000
72	N	A	0.0000
73	A	A	-1.6388
74	A	A	-1.4073
75	I	A	0.0000
76	K	A	-2.3604
77	E	A	-2.7340
78	A	A	0.0000
79	L	A	0.0000
80	D	A	-2.7144
81	R	A	0.0000
82	Y	A	0.0000
83	G	A	0.0000
84	F	A	0.0000
85	V	A	0.0000
86	W	A	0.0752
87	D	A	-0.2009
88	T	A	-0.0121
89	Y	A	0.1094
90	A	A	0.0000
91	T	A	0.0000
92	D	A	0.0000
93	Y	A	0.0000
94	K	A	0.0000
95	A	A	0.0000
96	K	A	-0.7363
97	A	A	0.0000
98	A	A	0.0000
99	K	A	-1.3830
100	I	A	0.0000
101	I	A	0.0000
102	I	A	0.0000
103	E	A	-2.4940
104	D	A	-2.7877
105	I	A	0.0000
106	L	A	0.0000
107	G	A	-2.8055
108	D	A	-2.9787
109	E	A	-2.3974
110	D	A	-2.7406
111	W	A	0.0000
112	P	A	0.0000
113	G	A	-1.7111
114	K	A	0.0000
115	V	A	0.0000
116	R	A	0.0000
117	F	A	0.0000
118	V	A	0.0000
119	S	A	0.0000
120	T	A	0.0000
121	G	A	-0.0197
122	S	A	0.0000
123	E	A	0.0000
124	A	A	0.0000
125	V	A	0.0000
126	E	A	0.0000
127	T	A	0.0000
128	A	A	0.0000
129	L	A	0.0000
130	N	A	-0.1583
131	I	A	0.0000
132	A	A	0.0000
133	R	A	0.0000
134	L	A	0.0000
135	Y	A	-0.2552
136	T	A	-0.7670
137	N	A	-1.5026
138	R	A	-1.1217
139	P	A	-0.6569
140	L	A	0.0000
141	V	A	0.0000
142	V	A	0.0000
143	T	A	0.0000
144	R	A	0.0000
145	E	A	0.0000
146	H	A	0.0000
147	D	A	0.0000
148	Y	A	0.2171
149	H	A	0.0000
150	G	A	0.0000
151	W	A	0.0000
152	T	A	0.0000
153	G	A	-0.2420
154	G	A	-0.2520
155	A	A	0.0000
156	A	A	-0.0716
157	T	A	-0.0864
158	V	A	0.0000
159	T	A	0.0000
160	R	A	0.0000
161	L	A	0.0000
162	R	A	-0.3809
163	S	A	0.0000
164	F	A	0.0877	mutated: YF164A
165	R	A	-0.2359
166	S	A	0.0000
167	G	A	-0.2930
168	L	A	0.0000
169	V	A	0.0000
170	G	A	0.0000
171	E	A	-1.9692
172	N	A	-1.8172
173	S	A	-1.6089
174	E	A	-2.0372
175	S	A	-1.0014
176	F	A	-0.4195
177	S	A	-0.6111
178	A	A	-0.4088
179	Q	A	-0.7530
180	I	A	0.0000
181	P	A	-0.6182
182	G	A	-0.4161
183	S	A	-0.2639
184	S	A	0.0000
185	Y	A	0.0221
186	N	A	-0.1483
187	S	A	-0.0707
188	A	A	0.0000
189	V	A	0.0000
190	L	A	0.0000
191	M	A	0.0965
192	A	A	0.0000
193	P	A	0.0000
194	S	A	0.0000
195	P	A	0.0000
196	N	A	-0.7565
197	M	A	0.0000
198	F	A	0.0000
199	Q	A	-2.3031
200	D	A	-3.0172
201	S	A	-2.7416
202	D	A	-2.8932
203	G	A	-2.4293
204	N	A	-2.6173
205	L	A	-1.4551
206	L	A	-1.3949
207	K	A	-2.6518
208	D	A	-2.8095
209	E	A	-3.1004
210	N	A	-2.7675
211	G	A	-2.2488
212	E	A	-1.8083
213	L	A	0.0000
214	L	A	-0.6743
215	S	A	0.0000
216	V	A	0.0000
217	K	A	-1.1100
218	Y	A	0.0000
219	T	A	0.0000
220	R	A	-0.8860
221	R	A	-0.7102
222	M	A	0.0000
223	I	A	0.0000
224	E	A	-0.5648
225	N	A	0.0000
226	Y	A	-0.2379
227	G	A	0.0000
228	P	A	-0.6805
229	E	A	-0.9844
230	Q	A	-0.9531
231	V	A	0.0000
232	A	A	0.0000
233	A	A	0.0000
234	V	A	0.0000
235	I	A	0.0000
236	T	A	0.0000
237	E	A	0.0000
238	V	A	0.0000
239	S	A	0.0000
240	Q	A	0.0000
241	G	A	0.0000
242	A	A	0.1582
243	G	A	0.0000
244	S	A	0.0000
245	A	A	-0.2229
246	M	A	-0.0020
247	P	A	0.0122
248	P	A	0.4119
249	Y	A	1.0135
250	E	A	0.0142
251	Y	A	0.0000
252	I	A	0.0000
253	P	A	-0.5960
254	Q	A	-1.0322
255	I	A	0.0000
256	R	A	0.0000
257	K	A	-2.7466
258	M	A	0.0000
259	T	A	0.0000
260	K	A	-3.2714
261	E	A	-3.1722
262	L	A	-1.9063
263	G	A	-1.6325
264	V	A	0.0000
265	L	A	0.0000
266	W	A	0.0000
267	I	A	0.0000
268	N	A	0.0000
269	D	A	0.0000
270	E	A	0.0000
271	V	A	0.2122
272	L	A	0.2685
273	T	A	0.0000
274	G	A	0.0000
275	F	A	0.0000
276	G	A	0.0000
277	R	A	0.0000
278	T	A	0.0000
279	G	A	0.0000
280	K	A	-1.0761
281	W	A	-0.3241
282	F	A	0.0000
283	G	A	0.0000
284	Y	A	0.0000
285	Q	A	-0.5875
286	H	A	-0.3005
287	Y	A	0.0000
288	G	A	-0.5757
289	V	A	-0.5639
290	Q	A	-0.9284
291	P	A	0.0000
292	D	A	-0.8744
293	I	A	0.0000
294	I	A	0.0000
295	T	A	0.0000
296	M	A	0.0000
297	G	A	0.0000
298	K	A	-0.0575
299	G	A	0.0000
300	L	A	0.0000
301	S	A	0.0000
302	S	A	0.0000
303	S	A	0.0000
304	S	A	-0.1314
305	L	A	0.0000
306	P	A	0.0000
307	A	A	0.0000
308	G	A	0.0000
309	A	A	0.0000
310	V	A	0.0000
311	L	A	0.0000
312	V	A	0.0000
313	S	A	-1.7778
314	K	A	-2.7179
315	E	A	-2.5099
316	I	A	0.0000
317	A	A	0.0000
318	A	A	-1.4137
319	F	A	-0.8997
320	M	A	0.0000
321	D	A	-1.5752
322	K	A	-2.3642
323	H	A	-1.2346
324	R	A	0.0000
325	W	A	0.0000
326	E	A	0.0000
327	S	A	0.0000
328	V	A	0.1888
329	S	A	0.0000
330	T	A	0.0157
331	Y	A	0.0000
332	A	A	0.0000
333	G	A	0.0000
334	H	A	0.0000
335	P	A	0.0000
336	V	A	0.0000
337	A	A	0.0000
338	M	A	0.0000
339	A	A	0.0000
340	A	A	0.0000
341	V	A	0.0000
342	C	A	0.0000
343	A	A	0.0000
344	N	A	0.0000
345	L	A	0.0000
346	E	A	-1.7897
347	V	A	0.0000
348	M	A	0.0000
349	M	A	-2.0693
350	E	A	-3.0008
351	E	A	-3.4553
352	N	A	-2.9071
353	F	A	0.0000
354	V	A	-2.0443
355	E	A	-3.3980
356	Q	A	-2.8477
357	A	A	0.0000
358	K	A	-3.0599
359	D	A	-3.6506
360	S	A	-2.7793
361	G	A	0.0000
362	E	A	-3.2050
363	Y	A	-2.4713
364	I	A	0.0000
365	R	A	-2.9670
366	S	A	-1.7250
367	K	A	-1.6445
368	L	A	0.0000
369	E	A	-2.3312
370	L	A	-1.1378
371	L	A	0.0000
372	Q	A	-2.6549
373	E	A	-3.1125
374	K	A	-3.2749
375	H	A	0.0000
376	K	A	-3.3013
377	S	A	0.0000
378	I	A	0.0000
379	G	A	-1.6970
380	N	A	-2.0850
381	F	A	-1.6702
382	D	A	-1.7816
383	G	A	-0.9690
384	Y	A	-1.2147
385	G	A	0.0000
386	L	A	0.0000
387	L	A	0.0000
388	W	A	0.0000
389	I	A	-0.4714
390	V	A	0.0000
391	D	A	-1.0855
392	I	A	0.0000
393	V	A	0.0000
394	N	A	-1.6900
395	A	A	-2.2337
396	K	A	-2.6037
397	T	A	-1.7890
398	K	A	-2.6014
399	T	A	-1.4908
400	P	A	-0.9595
401	Y	A	-0.6969
402	V	A	0.0000
403	K	A	-1.5695
404	L	A	-0.6280
405	D	A	-0.7739
406	R	A	-0.5493
407	N	A	0.0000
408	F	A	0.0000
409	T	A	-0.3771
410	H	A	-0.5895
411	G	A	0.0000
412	M	A	-1.2768
413	N	A	-1.6810
414	P	A	-1.6610
415	N	A	-2.3109
416	Q	A	-2.0704
417	I	A	0.0000
418	P	A	0.0000
419	T	A	0.0000
420	Q	A	-1.2569
421	I	A	0.0000
422	I	A	0.0000
423	M	A	-0.7912
424	K	A	-1.8534
425	K	A	-1.4711
426	A	A	0.0000
427	L	A	-1.0408
428	E	A	-2.2727
429	K	A	-2.1966
430	G	A	-1.2428
431	V	A	0.0000
432	L	A	0.0000
433	I	A	0.0000
434	G	A	0.0000
435	G	A	-0.0124
436	V	A	0.1653
437	M	A	0.0000
438	P	A	0.0000
439	N	A	0.0000
440	T	A	0.0000
441	M	A	0.0000
442	R	A	0.0000
443	I	A	0.0000
444	G	A	0.0000
445	A	A	0.0000
446	S	A	0.0000
447	L	A	0.0000
448	N	A	-1.7688
449	V	A	0.0000
450	S	A	-1.7248
451	R	A	-2.5785
452	G	A	-1.9920
453	D	A	-1.8557
454	I	A	0.0000
455	D	A	-2.4113
456	K	A	-2.4119
457	A	A	0.0000
458	M	A	0.0000
459	D	A	-2.4546
460	A	A	0.0000
461	L	A	0.0000
462	D	A	-1.3977
463	Y	A	-1.0791
464	A	A	0.0000
465	L	A	0.0000
466	D	A	-2.2316
467	Y	A	-1.2618
468	L	A	0.0000
469	E	A	-1.8590
470	S	A	-1.5913
471	G	A	-1.7820
472	E	A	-2.4625
473	W	A	-1.8068
474	Q	A	-2.1763
2	S	B	0.6956
3	L	B	1.6741
4	T	B	0.7832
5	V	B	0.7911
6	Q	B	-1.2015
7	K	B	-1.9831
8	I	B	-1.5034
9	N	B	-2.5210
10	W	B	-2.2422
11	E	B	-2.9656
12	Q	B	-2.5853
13	V	B	0.0000
14	K	B	-2.7341
15	E	B	-3.3753
16	W	B	-2.1828
17	D	B	0.0000
18	R	B	-2.4051
19	K	B	-2.5020
20	Y	B	0.0000
21	L	B	0.0000
22	M	B	0.0000
23	R	B	0.0000
24	T	B	0.0374
25	F	B	0.1513
26	S	B	-0.9966
27	T	B	0.0000
28	Q	B	-2.0665
29	N	B	-2.5133
30	E	B	-2.1886
31	Y	B	-1.3628
32	Q	B	-1.5547
33	P	B	0.0000
34	V	B	0.3058
35	P	B	0.0000
36	I	B	0.0000
37	E	B	-0.3479
38	S	B	-0.9727
39	T	B	0.0000
40	E	B	-2.3025
41	G	B	-1.2882
42	D	B	0.0000
43	Y	B	0.0000
44	L	B	0.0000
45	I	B	-1.2121
46	M	B	-0.8985
47	P	B	-1.2448
48	D	B	-2.2173
49	G	B	-1.7552
50	T	B	-1.5957
51	R	B	-2.2805
52	L	B	0.0000
53	L	B	0.0000
54	D	B	0.0000
55	F	B	0.0000
56	F	B	0.3793
57	N	B	0.0000
58	Q	B	0.0000
59	L	B	0.3095
60	Y	B	0.0000
61	C	B	0.0000
62	V	B	0.0000
63	N	B	0.0000
64	L	B	0.0000
65	G	B	0.0000
66	Q	B	0.0000
67	K	B	-1.8120
68	N	B	-1.8173
69	Q	B	-2.6265
70	K	B	-2.5156
71	V	B	0.0000
72	N	B	0.0000
73	A	B	-1.8387
74	A	B	-1.4136
75	I	B	0.0000
76	K	B	-2.3072
77	E	B	-2.7246
78	A	B	0.0000
79	L	B	0.0000
80	D	B	-2.7692
81	R	B	-1.7168
82	Y	B	0.0000
83	G	B	0.0000
84	F	B	0.0000
85	V	B	0.0000
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