Project name: f55f96d83b15a2c [mutate: TS185A]

Chain sequence(s)	A: SIDVKYIGVKSAYVSYDVQKRTIYLNITNTLNITNNNYYSVEVENITAQVQFSKTVIGKARLNNITIIGPLDMKQIDYTVPTVIAEEMSYMYDFCTLISIKVHNIVLMMQVTVTTTYFGHSEQISQERYQYVDCG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	TS185A
Energy difference between WT (input) and mutated protein (by FoldX)	0.540705 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 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]       FoldX:    Building mutant model                                                       (00:00:26)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:27)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:53)

• Minimal score value: -2.721
• Maximal score value: 3.6083
• Average score: 0.3877
• Total score value: 52.3453

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
120	S	A	0.2254
121	I	A	1.0988
122	D	A	-0.9461
123	V	A	-0.1338
124	K	A	-0.9538
125	Y	A	0.1212
126	I	A	1.2347
127	G	A	0.4911
128	V	A	1.2384
129	K	A	-0.7071
130	S	A	0.0823
131	A	A	0.5504
132	Y	A	1.8168
133	V	A	1.6882
134	S	A	0.3791
135	Y	A	0.2285
136	D	A	-1.0950
137	V	A	-0.4308
138	Q	A	-1.9681
139	K	A	-2.7210
140	R	A	-2.2768
141	T	A	-0.1769
142	I	A	2.2571
143	Y	A	2.7510
144	L	A	2.5417
145	N	A	0.4528
146	I	A	1.6779
147	T	A	0.2452
148	N	A	-0.2653
149	T	A	-0.1393
150	L	A	0.5905
151	N	A	-0.2441
152	I	A	0.8310
153	T	A	-0.5528
154	N	A	-1.9505
155	N	A	-2.0627
156	N	A	-1.2304
157	Y	A	1.1210
158	Y	A	2.0330
159	S	A	1.3085
160	V	A	1.2083
161	E	A	-1.0343
162	V	A	0.1487
163	E	A	-1.6184
164	N	A	-1.2067
165	I	A	-0.1377
166	T	A	0.0161
167	A	A	0.0544
168	Q	A	0.1049
169	V	A	1.3529
170	Q	A	0.7616
171	F	A	1.2259
172	S	A	-0.1963
173	K	A	-0.9658
174	T	A	0.3782
175	V	A	2.1949
176	I	A	2.1869
177	G	A	-0.1041
178	K	A	-1.8650
179	A	A	-1.0091
180	R	A	-1.6565
181	L	A	0.1929
182	N	A	-1.1043
183	N	A	-0.6854
184	I	A	1.6626
185	S	A	1.7852	mutated: TS185A
186	I	A	3.6083
187	I	A	3.0063
188	G	A	1.9392
189	P	A	1.0598
190	L	A	1.0387
191	D	A	-0.6692
192	M	A	-0.0585
193	K	A	-1.6372
194	Q	A	-1.2707
195	I	A	0.5788
196	D	A	-0.5697
197	Y	A	1.1730
198	T	A	0.8192
199	V	A	1.9058
200	P	A	0.8946
201	T	A	1.6748
202	V	A	2.8020
203	I	A	2.6293
204	A	A	0.3352
205	E	A	-1.3414
206	E	A	-1.9138
207	M	A	-0.0014
208	S	A	0.0978
209	Y	A	1.6102
210	M	A	1.8462
211	Y	A	1.6303
212	D	A	0.1860
213	F	A	1.7840
214	C	A	1.0579
215	T	A	1.3466
216	L	A	2.5142
217	I	A	3.0151
218	S	A	2.0280
219	I	A	1.8677
220	K	A	-0.3180
221	V	A	0.7422
222	H	A	-0.2361
223	N	A	0.0876
224	I	A	2.0137
225	V	A	2.9730
226	L	A	3.2130
227	M	A	2.4280
228	M	A	0.6336
229	Q	A	0.1494
230	V	A	1.4862
231	T	A	1.3828
232	V	A	2.4395
233	T	A	0.7206
234	T	A	0.5230
235	T	A	0.7408
236	Y	A	1.5193
237	F	A	1.8140
238	G	A	-0.1346
239	H	A	-1.4985
240	S	A	-1.5689
241	E	A	-2.2650
242	Q	A	-0.8286
243	I	A	0.5966
244	S	A	-0.0690
245	Q	A	-1.7610
246	E	A	-2.6813
247	R	A	-2.5238
248	Y	A	-0.5882
249	Q	A	-0.6851
250	Y	A	0.8975
251	V	A	0.6908
252	D	A	-1.1293
253	C	A	0.0345
254	G	A	-0.2405