Project name: 1d4de4a631db1ee [mutate: WY275A]

Chain sequence(s)	A: SMPLGVVTNSTLEVTEIDQLVCKDHLASTDQLKSVGLNLEGSGVSTDIPSATKRWGFRSGVPPKVVSYEAGEWAENCYNLEIKKPDGSECLPPPPDGVRGFPRCRYVHKAQGTGPCPGDYAFHKDGAFFLYDRLASTVIYRGVNFAEGVIAFLILAKPKETYYATSYLEYEIENFGAQHSTTLFKIDNNTFVRLDRPHTPQFLFQLNDTIHLHQQLSNTTGRLIWTLDANINADIGE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	WY275A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.900587 kcal/mol

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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:29)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:36)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)

• Minimal score value: -3.3985
• Maximal score value: 1.714
• Average score: -0.7623
• Total score value: -180.6765

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
32	S	A	-0.1844
33	M	A	0.6869
34	P	A	0.7723
35	L	A	0.0000
36	G	A	0.8419
37	V	A	0.0000
38	V	A	-0.1948
39	T	A	-1.1002
40	N	A	-1.7168
41	S	A	-0.9443
42	T	A	-0.1487
43	L	A	0.9031
44	E	A	-0.1648
45	V	A	1.1447
46	T	A	0.2908
47	E	A	-0.1584
48	I	A	0.8257
49	D	A	-1.2134
50	Q	A	-0.9004
51	L	A	0.7171
52	V	A	1.5660
53	C	A	0.3567
54	K	A	-1.5987
55	D	A	-1.6168
56	H	A	-1.5810
57	L	A	-0.0833
58	A	A	-0.2715
59	S	A	-0.4452
60	T	A	-0.5451
61	D	A	-1.6051
62	Q	A	0.0000
63	L	A	0.3326
64	K	A	-0.4720
65	S	A	-0.2645
66	V	A	-0.2388
67	G	A	0.0000
68	L	A	0.5029
69	N	A	0.0000
70	L	A	0.1331
71	E	A	-1.0978
72	G	A	-1.2983
73	S	A	-0.5950
74	G	A	-0.8080
75	V	A	-0.2399
76	S	A	-0.4451
77	T	A	-0.9359
78	D	A	-0.6442
79	I	A	0.0000
80	P	A	-1.0857
81	S	A	-0.9837
82	A	A	0.0000
83	T	A	0.0000
84	K	A	-1.9692
85	R	A	-1.7936
86	W	A	0.0000
87	G	A	-1.1774
88	F	A	-1.3312
89	R	A	-2.3067
90	S	A	-1.7291
91	G	A	-1.0507
92	V	A	-0.6717
93	P	A	-0.8923
94	P	A	-0.6574
95	K	A	-0.5662
96	V	A	0.9949
97	V	A	1.2135
98	S	A	-0.1739
99	Y	A	0.0000
100	E	A	-2.3198
101	A	A	-1.5720
102	G	A	-1.3939
103	E	A	-1.4083
104	W	A	-0.9353
105	A	A	0.0000
106	E	A	-2.3553
107	N	A	0.0000
108	C	A	0.0000
109	Y	A	0.0000
110	N	A	-1.1626
111	L	A	0.0000
112	E	A	-2.8408
113	I	A	0.0000
114	K	A	-2.6354
115	K	A	-2.1423
116	P	A	-1.8463
117	D	A	-2.5990
118	G	A	-1.9729
119	S	A	-1.8247
120	E	A	-2.2647
121	C	A	-1.5295
122	L	A	0.0000
123	P	A	-0.8441
124	P	A	-1.0148
125	P	A	-1.3065
126	P	A	-1.5332
127	D	A	-2.3702
128	G	A	-1.9165
129	V	A	0.0000
130	R	A	-2.6836
131	G	A	-1.7202
132	F	A	0.0000
133	P	A	-1.5494
134	R	A	-1.6463
135	C	A	0.0000
136	R	A	-1.2083
137	Y	A	-0.7718
138	V	A	0.0000
139	H	A	0.0000
140	K	A	-1.6057
141	A	A	0.0000
142	Q	A	-2.7523
143	G	A	0.0000
144	T	A	-2.1182
145	G	A	0.0000
146	P	A	-1.1392
147	C	A	0.0000
148	P	A	-1.1383
149	G	A	-1.8947
150	D	A	-2.2365
151	Y	A	-1.0436
152	A	A	0.0000
153	F	A	-0.9114
154	H	A	0.0000
155	K	A	-2.8826
156	D	A	-2.7974
157	G	A	-1.6925
158	A	A	-0.5810
159	F	A	0.3743
160	F	A	0.0000
161	L	A	0.0000
162	Y	A	0.0000
163	D	A	-2.2394
164	R	A	-2.5438
165	L	A	-0.7140
166	A	A	0.0000
167	S	A	0.0000
168	T	A	0.1763
169	V	A	0.0000
170	I	A	0.0000
171	Y	A	0.0000
172	R	A	-1.3748
173	G	A	-1.5221
174	V	A	0.0000
175	N	A	-1.0589
176	F	A	0.0000
177	A	A	0.0000
178	E	A	0.0000
179	G	A	0.0000
180	V	A	1.1691
181	I	A	1.0648
182	A	A	0.9562
183	F	A	1.3608
184	L	A	1.0182
185	I	A	0.0000
186	L	A	-0.9453
187	A	A	-1.5325
188	K	A	-2.6240
189	P	A	-2.6225
190	K	A	-3.3985
191	E	A	-3.0873
192	T	A	-1.6966
212	Y	A	1.7140
213	Y	A	1.6608
214	A	A	0.5858
215	T	A	-0.2094
216	S	A	0.4431
217	Y	A	0.8144
218	L	A	0.0000
219	E	A	-1.1794
220	Y	A	0.0000
221	E	A	-2.1971
222	I	A	0.0000
223	E	A	-2.6424
224	N	A	-2.0272
225	F	A	-1.4242
226	G	A	-1.2140
227	A	A	-1.5593
228	Q	A	-2.1089
229	H	A	-2.0905
230	S	A	-1.9610
231	T	A	-1.6875
232	T	A	0.0000
233	L	A	-0.7840
234	F	A	0.0000
235	K	A	-0.9039
236	I	A	-0.6600
237	D	A	-1.2694
238	N	A	-1.7121
239	N	A	-1.5421
240	T	A	0.0000
241	F	A	-0.0217
242	V	A	0.0000
243	R	A	-0.8367
244	L	A	-1.4482
245	D	A	-2.5900
246	R	A	-2.8033
247	P	A	-1.7788
248	H	A	-1.4346
249	T	A	-0.8080
250	P	A	0.0000
251	Q	A	-0.4533
252	F	A	0.1344
253	L	A	0.0000
254	F	A	0.0261
255	Q	A	-1.2226
256	L	A	-0.7612
257	N	A	-1.1189
258	D	A	-1.9627
259	T	A	-1.1696
260	I	A	-1.1223
261	H	A	-1.0468
262	L	A	0.0511
263	H	A	-1.2507
264	Q	A	-1.4852
265	Q	A	-1.0307
266	L	A	-1.0339
267	S	A	-1.4526
268	N	A	-1.9313
269	T	A	-1.1253
270	T	A	-0.8557
271	G	A	-0.8763
272	R	A	-0.8793
273	L	A	0.4907
274	I	A	1.0436
275	Y	A	1.0809	mutated: WY275A
276	T	A	0.5072
277	L	A	0.2608
278	D	A	-1.1304
279	A	A	-1.0078
280	N	A	-1.3235
281	I	A	-1.2533
282	N	A	-1.6026
283	A	A	-1.3794
284	D	A	-1.3420
285	I	A	0.3395
286	G	A	-1.0079
287	E	A	-2.0898