Project name: 6f6f5cc41000b49 [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)	0.508925 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                                                       (00:00:20)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:21)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:41)

• Minimal score value: -2.6877
• Maximal score value: 3.3994
• Average score: 0.4154
• Total score value: 56.0753

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	0.6159
121	I	A	1.6194
122	D	A	-0.3129
123	V	A	0.8881
124	K	A	-0.3327
125	Y	A	0.6300
126	I	A	1.1829
127	G	A	0.6226
128	V	A	1.1644
129	K	A	-0.6365
130	S	A	-0.0935
131	A	A	0.5454
132	Y	A	1.6719
133	V	A	1.7594
134	S	A	0.5671
135	Y	A	0.6796
136	D	A	-0.8247
137	V	A	-0.1841
138	Q	A	-1.9647
139	K	A	-2.6877
140	R	A	-2.2151
141	T	A	-0.0114
142	I	A	2.2917
143	Y	A	2.8822
144	L	A	2.5020
145	N	A	0.4933
146	I	A	1.0827
147	T	A	-0.1665
148	N	A	-0.6747
149	T	A	-0.3403
150	L	A	0.6992
151	N	A	-0.2969
152	I	A	0.2941
153	T	A	-0.7800
154	N	A	-2.0744
155	N	A	-2.1152
156	N	A	-1.2295
157	Y	A	1.1293
158	Y	A	1.9566
159	S	A	1.3841
160	V	A	1.3690
161	E	A	-1.0705
162	V	A	0.0688
163	E	A	-1.6793
164	N	A	-1.4405
165	I	A	-0.2707
166	T	A	-0.2665
167	A	A	0.0341
168	Q	A	-0.0882
169	V	A	1.3063
170	Q	A	0.7020
171	F	A	1.2779
172	S	A	-0.3876
173	K	A	-0.9583
174	T	A	0.3712
175	V	A	2.2102
176	I	A	2.2165
177	G	A	-0.1066
178	K	A	-1.7318
179	A	A	-1.1089
180	R	A	-1.6194
181	L	A	0.1863
182	N	A	-0.9563
183	N	A	-0.4532
184	I	A	1.6678
185	S	A	1.7146	mutated: TS185A
186	I	A	3.3994
187	I	A	2.9661
188	G	A	1.8415
189	P	A	1.0546
190	L	A	1.0081
191	D	A	-0.6712
192	M	A	-0.1322
193	K	A	-1.7018
194	Q	A	-1.3396
195	I	A	0.3764
196	D	A	-0.7625
197	Y	A	1.0575
198	T	A	0.8575
199	V	A	2.1126
200	P	A	0.9585
201	T	A	1.7220
202	V	A	2.8202
203	I	A	2.4679
204	A	A	0.1378
205	E	A	-1.6855
206	E	A	-2.0866
207	M	A	-0.1345
208	S	A	0.1534
209	Y	A	1.5789
210	M	A	1.8025
211	Y	A	1.8754
212	D	A	0.5407
213	F	A	1.8408
214	C	A	1.5311
215	T	A	1.6385
216	L	A	2.6857
217	I	A	3.0715
218	S	A	1.8802
219	I	A	1.4040
220	K	A	-0.5094
221	V	A	0.5625
222	H	A	-0.2794
223	N	A	-0.0247
224	I	A	1.5474
225	V	A	2.7420
226	L	A	2.9598
227	M	A	2.3139
228	M	A	0.9571
229	Q	A	0.3558
230	V	A	1.2875
231	T	A	1.0798
232	V	A	2.2282
233	T	A	0.9250
234	T	A	0.6977
235	T	A	0.8197
236	Y	A	1.3808
237	F	A	1.8521
238	G	A	-0.1659
239	H	A	-1.4827
240	S	A	-1.6188
241	E	A	-2.2189
242	Q	A	-0.9312
243	I	A	0.7972
244	S	A	0.3161
245	Q	A	-1.2337
246	E	A	-1.6549
247	R	A	-1.9966
248	Y	A	-0.2376
249	Q	A	-0.4586
250	Y	A	0.8702
251	V	A	1.1298
252	D	A	-0.9943
253	C	A	0.2656
254	G	A	-0.1831