Project name: a0d47e1fcbf1cca

Chain sequence(s)	A: DKLTFSLDHRVRDNLKTDLILNNNGENDYAYLNKYVYTILNRDSTEKIKTFFSHNKDMKSCDYFISKEYQSSDKTNQICYKKTFCGVVIPLYCAHFQSTHIIIYYISQPLLLEPHVVYEETFFEKGKNDQINCQGMYISLRSVHVHTHNAILQQETLTYIKNLCDGKNNCKFDFDSIKYEQKSLTHYLFFINIQYQCISPLNLQENEMCDVYNDDTHKATCKYGFNKIELLKNVCEENYRCTQDICSVNQFCDGENETCTCKTSLLPSAKNNCEYNDLCTVLNCPEQSTCEQIGNGKKAECKCENGKYYHNNKCYTKNDLELAIKIEPHKKEKFYKNNLYQGKALKPEYIFMQCENGFSIEVINAYVSCYRVSFNLNKLKYVTESLKKMCDGKTKCAYGNTIDPIDDLNHHNICNNFNTIFKYDYLCVFNNMNIKKVEIFRSRFSSKLQCQGGKINIDKAILKGGEGCNDLLLTNSLKSYCNDLSECDIGLIYHFDTYCINDQYLFVSYSCSNLCNKCHQQSTCYGNRFNYDCFCDNPYISKYGNKLCERPNDCESVLCSQNQVCQILPNDKLICQCEEGYKNVKGKCVP; C: NSIDILQEKEGHLDFVIIPHYTFLDYYKHLSYNSIYHKSSTYGKYIAVDAFIKKINEAYDKVKSKCNDIKNDLIATIKKLEHPMDEYNTKKKKLIKCIKNHENDFNKICMDMKNYGTNLFEQLSCYNNNFCNTNGIRYHYDEYIHKLILSVKSKNLNKDLSDMTNILQQSELLLTNLNKKMGSYIYIDTIKFIHKEMKHIFNRIEYHTKIINDKTKIIQDKIKLNIWRTFQKDELLKRILDMSNEYSLFITSDHLRQMLYNTFYSKEKHLNNIFHHLIYVLQMKFNDVPIKMEYFQ; B: VFIRTELSFIKNNVPCIRDMFFIYKRELYNICLDDLKGEEDETHIYVQKKVKDSWITLNDLFKETDLTGRPHIFAYVDVEEIIILLCEDEEFSNRKKDMTCHRFYSNDGKEYNNAEITISDYILKDKLLSSYVSLPLKIENREYFLICGVSPYKFKDDNKKDDILCMASHDKGETWGTKIVIKYDNYKLGVQYFFLRPYISKNDLSFHFYVGDNINNVKNVNFIECTHEKDLEFVCSNRDFLKDNKVLQDVSTLNDEYIVSYGNDNNFAECYIFFNNENSILIKPEKYGNTAAGCYGGTFVKIDENRALFIYSSSQGIYNIHTIYY; E: VTLDESGGGLQTPGGALSLVCKGSGFFSFSSYTMQWVRQAPGKGLEWVASISSGGGTNYGAAVKGRATISRDNGQSTLRLQLNNLRAEDTGTYYCAKHGVNGCDWSYSVGCVDAWGHGTEVIVSSASTKGPSVFPTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP; D: ALTQPSSVSANPGETVKITCSGGSSSYYGWYQQKSPGSAPVTLIYNNQKRPSDIPSRFSGSKSGSTGTLTITGVQAEDEAVYFCGSRDNSGGIFGAGTTLTVLRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNR
Selected Chain(s)	A,C,B,E,D
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	Yes

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:51:53)
[INFO]       AutoMutEv:Residue number 47 from chain E and a score of 2.223 (phenylalanine)         
                       selected for automated mutation                                             (00:52:34)
[INFO]       AutoMutEv:Residue number 204 from chain C and a score of 2.220 (isoleucine) selected  
                       for automated mutation                                                      (00:52:34)
[INFO]       AutoMutEv:Residue number 405 from chain C and a score of 1.920 (isoleucine) selected  
                       for automated mutation                                                      (00:52:34)
[INFO]       AutoMutEv:Residue number 33 from chain B and a score of 1.897 (valine) selected for   
                       automated mutation                                                          (00:52:34)
[INFO]       AutoMutEv:Residue number 21 from chain E and a score of 1.661 (valine) selected for   
                       automated mutation                                                          (00:52:34)
[INFO]       AutoMutEv:Residue number 203 from chain C and a score of 1.648 (tyrosine) selected    
                       for automated mutation                                                      (00:52:34)
[INFO]       AutoMutEv:Mutating residue number 47 from chain E (phenylalanine) into methionine     (00:52:34)
[INFO]       AutoMutEv:Mutating residue number 204 from chain C (isoleucine) into methionine       (00:52:34)
[INFO]       AutoMutEv:Mutating residue number 47 from chain E (phenylalanine) into tyrosine       (00:52:34)
[INFO]       AutoMutEv:Mutating residue number 47 from chain E (phenylalanine) into tryptophan     (00:54:11)
[INFO]       AutoMutEv:Mutating residue number 204 from chain C (isoleucine) into threonine        (00:54:17)
[INFO]       AutoMutEv:Mutating residue number 204 from chain C (isoleucine) into leucine          (00:54:31)
[INFO]       AutoMutEv:Mutating residue number 405 from chain C (isoleucine) into threonine        (00:55:46)
[INFO]       AutoMutEv:Mutating residue number 405 from chain C (isoleucine) into leucine          (00:55:53)
[INFO]       AutoMutEv:Mutating residue number 33 from chain B (valine) into alanine               (00:56:02)
[INFO]       AutoMutEv:Mutating residue number 405 from chain C (isoleucine) into methionine       (00:57:24)
[INFO]       AutoMutEv:Mutating residue number 33 from chain B (valine) into threonine             (00:57:32)
[INFO]       AutoMutEv:Mutating residue number 33 from chain B (valine) into methionine            (00:57:39)
[INFO]       AutoMutEv:Mutating residue number 21 from chain E (valine) into threonine             (00:59:04)
[INFO]       AutoMutEv:Mutating residue number 21 from chain E (valine) into methionine            (00:59:10)
[INFO]       AutoMutEv:Mutating residue number 203 from chain C (tyrosine) into cysteine           (00:59:23)
[INFO]       AutoMutEv:Mutating residue number 21 from chain E (valine) into alanine               (01:00:39)
[INFO]       AutoMutEv:Mutating residue number 203 from chain C (tyrosine) into histidine          (01:00:50)
[INFO]       AutoMutEv:Mutating residue number 203 from chain C (tyrosine) into tryptophan         (01:01:02)
[INFO]       AutoMutEv:Effect of mutation residue number 47 from chain E (phenylalanine) into      
                       methionine: Energy difference: 0.2208 kcal/mol, Difference in average score 
                       from the base case: -0.0017                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 47 from chain E (phenylalanine) into      
                       tryptophan: Energy difference: -0.1370 kcal/mol, Difference in average      
                       score from the base case: -0.0020                                           (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 47 from chain E (phenylalanine) into      
                       tyrosine: Energy difference: 0.0173 kcal/mol, Difference in average score   
                       from the base case: -0.0012                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain C (isoleucine) into        
                       threonine: Energy difference: 0.2474 kcal/mol, Difference in average score  
                       from the base case: -0.0049                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain C (isoleucine) into        
                       methionine: Energy difference: -0.1260 kcal/mol, Difference in average      
                       score from the base case: -0.0029                                           (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 204 from chain C (isoleucine) into        
                       leucine: Energy difference: -0.1630 kcal/mol, Difference in average score   
                       from the base case: -0.0017                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 405 from chain C (isoleucine) into        
                       threonine: Energy difference: 0.4989 kcal/mol, Difference in average score  
                       from the base case: -0.0036                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 405 from chain C (isoleucine) into        
                       methionine: Energy difference: 0.3954 kcal/mol, Difference in average score 
                       from the base case: -0.0018                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 405 from chain C (isoleucine) into        
                       leucine: Energy difference: 0.3040 kcal/mol, Difference in average score    
                       from the base case: -0.0007                                                 (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 33 from chain B (valine) into threonine:  
                       Energy difference: -0.0134 kcal/mol, Difference in average score from the   
                       base case: -0.0025                                                          (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 33 from chain B (valine) into alanine:    
                       Energy difference: 0.0380 kcal/mol, Difference in average score from the    
                       base case: -0.0025                                                          (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 33 from chain B (valine) into methionine: 
                       Energy difference: -0.5635 kcal/mol, Difference in average score from the   
                       base case: -0.0006                                                          (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 21 from chain E (valine) into threonine:  
                       Energy difference: 0.3327 kcal/mol, Difference in average score from the    
                       base case: -0.0033                                                          (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 21 from chain E (valine) into alanine:    
                       Energy difference: 1.1833 kcal/mol, Difference in average score from the    
                       base case: -0.0030                                                          (01:02:34)
[INFO]       AutoMutEv:Effect of mutation residue number 21 from chain E (valine) into methionine: 
                       Energy difference: -0.1327 kcal/mol, Difference in average score from the   
                       base case: -0.0017                                                          (01:02:35)
[INFO]       AutoMutEv:Effect of mutation residue number 203 from chain C (tyrosine) into          
                       histidine: Energy difference: -0.2357 kcal/mol, Difference in average score 
                       from the base case: -0.0042                                                 (01:02:35)
[INFO]       AutoMutEv:Effect of mutation residue number 203 from chain C (tyrosine) into          
                       cysteine: Energy difference: -0.1223 kcal/mol, Difference in average score  
                       from the base case: -0.0022                                                 (01:02:35)
[INFO]       AutoMutEv:Effect of mutation residue number 203 from chain C (tyrosine) into          
                       tryptophan: Energy difference: -0.1905 kcal/mol, Difference in average      
                       score from the base case: -0.0007                                           (01:02:35)
[INFO]       Main:     Simulation completed successfully.                                          (01:03:05)

• Minimal score value: -4.2092
• Maximal score value: 2.2231
• Average score: -0.8043
• Total score value: -1313.4127

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
34	D	A	-1.8107
35	K	A	-0.9415
36	L	A	0.6729
37	T	A	0.4573
38	F	A	0.5252
39	S	A	0.0000
40	L	A	0.0000
41	D	A	0.0000
42	H	A	-0.9822
43	R	A	-1.6976
44	V	A	-0.8461
45	R	A	0.0000
46	D	A	-1.2080
47	N	A	-1.8901
48	L	A	-1.3881
49	K	A	-1.9548
50	T	A	-0.7691
51	D	A	-0.4649
52	L	A	0.6159
53	I	A	0.0421
54	L	A	-0.1962
55	N	A	-1.0950
56	N	A	-1.2306
57	N	A	-1.3553
58	G	A	0.0000
59	E	A	0.0000
60	N	A	0.0328
61	D	A	0.0000
62	Y	A	0.4093
63	A	A	0.0000
64	Y	A	0.0000
65	L	A	0.7257
66	N	A	-0.3381
67	K	A	-0.0912
68	Y	A	0.1768
69	V	A	0.0000
70	Y	A	0.5752
71	T	A	0.7106
72	I	A	0.5849
73	L	A	-0.8910
74	N	A	-2.1108
75	R	A	-2.2293
76	D	A	-3.0093
77	S	A	-2.5206
78	T	A	-2.3222
79	E	A	-3.2899
80	K	A	-3.0331
81	I	A	0.0000
82	K	A	-2.3619
83	T	A	-1.5199
84	F	A	-0.6227
85	F	A	0.0000
86	S	A	-0.8685
87	H	A	-0.5346
88	N	A	-0.8856
89	K	A	-1.8595
90	D	A	-1.0792
91	M	A	0.2110
92	K	A	-0.4692
93	S	A	0.0000
94	C	A	0.0000
95	D	A	0.0000
96	Y	A	-0.6565
97	F	A	0.0000
98	I	A	0.0000
99	S	A	-1.9949
100	K	A	-2.9865
101	E	A	-2.9930
102	Y	A	0.0000
103	Q	A	-2.6674
104	S	A	-2.1850
105	S	A	-2.3099
106	D	A	-3.3277
107	K	A	-3.0607
108	T	A	-2.0804
109	N	A	-2.2635
110	Q	A	-1.2384
111	I	A	-0.1348
112	C	A	0.0000
113	Y	A	-1.3328
114	K	A	-2.2617
115	K	A	-1.9056
116	T	A	-0.8842
117	F	A	0.0000
118	C	A	0.0000
119	G	A	0.0000
120	V	A	0.0000
121	V	A	0.2302
122	I	A	0.7454
123	P	A	0.1521
138	L	A	0.4229
139	Y	A	0.6349
140	C	A	0.0000
141	A	A	0.0000
142	H	A	-0.7217
143	F	A	0.0000
144	Q	A	-0.9349
145	S	A	-0.7403
146	T	A	-0.9341
147	H	A	-1.0108
148	I	A	0.0000
149	I	A	0.0000
150	I	A	0.0000
151	Y	A	0.0000
152	Y	A	0.4269
153	I	A	0.0000
154	S	A	-0.0683
155	Q	A	-0.3953
156	P	A	0.0000
157	L	A	0.7910
158	L	A	0.5878
159	L	A	-0.2961
160	E	A	-1.7246
161	P	A	-1.2589
162	H	A	-1.0725
163	V	A	-0.0743
164	V	A	0.0991
165	Y	A	0.0000
166	E	A	0.0000
167	E	A	-0.1801
168	T	A	0.0000
169	F	A	-0.4349
170	F	A	0.0000
171	E	A	-1.8077
172	K	A	-3.2905
173	G	A	-2.8719
174	K	A	-3.0394
175	N	A	-2.7687
176	D	A	-2.4662
177	Q	A	-1.9225
178	I	A	0.0000
179	N	A	-0.7688
180	C	A	0.0000
181	Q	A	0.0000
182	G	A	0.0000
183	M	A	0.0000
184	Y	A	0.0135
185	I	A	0.0000
186	S	A	0.0000
187	L	A	0.0000
188	R	A	0.0000
189	S	A	0.0000
190	V	A	0.0000
191	H	A	0.0000
192	V	A	0.0000
193	H	A	-0.2218
194	T	A	0.0000
195	H	A	-0.8326
196	N	A	-0.3278
197	A	A	0.0244
198	I	A	1.2422
199	L	A	0.0000
200	Q	A	0.0000
201	Q	A	-0.4445
202	E	A	-0.8263
203	T	A	0.0000
204	L	A	0.0000
205	T	A	-0.8879
206	Y	A	-0.8554
207	I	A	0.0000
208	K	A	-1.2636
209	N	A	-1.4732
210	L	A	-1.2148
211	C	A	0.0000
212	D	A	-1.5681
213	G	A	-1.2440
214	K	A	-1.6876
215	N	A	-1.2298
216	N	A	-1.1827
217	C	A	0.0000
218	K	A	-2.5662
219	F	A	0.0000
220	D	A	-3.2486
221	F	A	0.0000
222	D	A	-2.3742
223	S	A	-1.6105
224	I	A	0.0000
225	K	A	-2.9965
226	Y	A	-1.7631
227	E	A	-2.7306
228	Q	A	-2.8338
229	K	A	-2.5329
230	S	A	0.0000
231	L	A	0.0000
232	T	A	-1.3426
233	H	A	-0.8987
234	Y	A	-0.1567
235	L	A	0.1748
236	F	A	0.0000
237	F	A	0.0000
238	I	A	0.0000
239	N	A	0.0000
240	I	A	0.0000
241	Q	A	0.0000
242	Y	A	0.0000
243	Q	A	0.0000
244	C	A	0.0000
245	I	A	0.0000
246	S	A	-0.3752
247	P	A	-0.0849
248	L	A	-0.7589
249	N	A	-1.5572
250	L	A	-2.0724
251	Q	A	-2.5733
252	E	A	-2.9394
253	N	A	-2.5511
254	E	A	-2.0536
255	M	A	0.0000
256	C	A	0.0000
257	D	A	0.0000
258	V	A	0.0000
259	Y	A	0.3592
260	N	A	-1.3497
261	D	A	-2.7415
262	D	A	-2.8623
263	T	A	-2.0597
264	H	A	-2.4682
265	K	A	-2.3434
266	A	A	-1.9516
267	T	A	0.0000
268	C	A	0.0000
269	K	A	-0.8046
270	Y	A	-0.0469
271	G	A	0.0000
272	F	A	-0.6122
273	N	A	0.0000
274	K	A	-1.1904
275	I	A	0.0000
276	E	A	-1.4911
277	L	A	-0.6089
278	L	A	0.2310
279	K	A	-1.6551
280	N	A	-1.6871
281	V	A	-1.1776
282	C	A	0.0000
283	E	A	-1.5235
284	E	A	-0.7011
285	N	A	0.0000
286	Y	A	-0.4175
287	R	A	-0.7533
288	C	A	0.0000
289	T	A	-1.0955
290	Q	A	-1.4851
291	D	A	-1.6323
292	I	A	-0.2167
293	C	A	-0.0757
294	S	A	-0.0208
295	V	A	0.0000
296	N	A	0.0000
297	Q	A	0.0000
298	F	A	0.3631
299	C	A	0.0000
300	D	A	-1.5668
301	G	A	-2.7733
302	E	A	-3.4823
303	N	A	-3.1604
304	E	A	-3.0183
305	T	A	-1.8789
306	C	A	-0.7059
307	T	A	-0.4913
308	C	A	-0.2400
309	K	A	0.0000
310	T	A	-0.2807
311	S	A	-0.0166
312	L	A	0.4264
313	L	A	0.0000
314	P	A	-0.5351
315	S	A	-0.8483
316	A	A	-1.7417
317	K	A	-3.2026
318	N	A	-3.1671
319	N	A	-2.5537
320	C	A	-1.6728
321	E	A	-1.9492
322	Y	A	0.0000
323	N	A	-2.7356
324	D	A	-1.9549
325	L	A	-0.7479
326	C	A	0.0000
327	T	A	-0.1627
328	V	A	0.0747
329	L	A	-0.1623
330	N	A	-1.5219
331	C	A	-1.7234
332	P	A	-2.2370
333	E	A	-2.7535
334	Q	A	-2.7661
335	S	A	-2.1927
336	T	A	-0.9844
337	C	A	-0.0942
338	E	A	-1.0891
339	Q	A	-1.6548
340	I	A	-0.6183
341	G	A	-1.1540
342	N	A	-1.8120
343	G	A	-1.7840
344	K	A	-1.5740
345	K	A	-1.2121
346	A	A	0.0000
347	E	A	0.0000
348	C	A	0.0000
349	K	A	-1.3484
350	C	A	0.0000
351	E	A	-2.9775
352	N	A	-2.4822
353	G	A	-2.0102
354	K	A	-2.3865
355	Y	A	0.0000
356	Y	A	0.0000
357	H	A	-1.3900
358	N	A	-2.2935
359	N	A	-2.6340
360	K	A	-2.8530
361	C	A	-2.2122
362	Y	A	-1.5814
363	T	A	-2.0563
364	K	A	-2.4146
365	N	A	-2.2445
366	D	A	-1.5406
367	L	A	0.0000
368	E	A	-1.4731
369	L	A	0.0536
370	A	A	-0.1536
371	I	A	0.0000
372	K	A	-0.3900
373	I	A	0.8666
374	E	A	-0.8682
375	P	A	0.0000
376	H	A	-1.8627
377	K	A	-3.3929
378	K	A	-3.4346
379	E	A	-2.9670
380	K	A	-2.4247
381	F	A	-0.3723
382	Y	A	0.0000
383	K	A	-0.6077
384	N	A	-1.6022
385	N	A	-1.4822
386	L	A	-0.5693
387	Y	A	-0.6907
388	Q	A	-1.2262
389	G	A	0.0000
390	K	A	-1.1642
391	A	A	0.0000
392	L	A	-0.3521
393	K	A	-0.9819
394	P	A	0.0000
395	E	A	0.0000
396	Y	A	-0.3425
397	I	A	0.0000
398	F	A	0.0000
399	M	A	0.0000
400	Q	A	-1.6135
401	C	A	-1.4643
402	E	A	-2.0608
403	N	A	-2.1854
404	G	A	-1.5172
405	F	A	-1.0788
406	S	A	0.0000
407	I	A	0.0000
408	E	A	-0.8597
409	V	A	0.0000
410	I	A	0.0000
411	N	A	0.0000
412	A	A	0.0000
413	Y	A	0.0000
414	V	A	0.0000
415	S	A	0.0000
416	C	A	0.0000
417	Y	A	0.1906
418	R	A	-0.0321
419	V	A	-0.0453
420	S	A	-0.2173
421	F	A	-0.2478
422	N	A	-0.8690
423	L	A	0.1902
424	N	A	-0.6170
425	K	A	-1.0969
426	L	A	-0.3626
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