Project name: THDG

Chain sequence(s)	A: KQNIQLINSNGSWHINRTALNCNASLDAGWVAGLFYYHKFNSSGCPERMASCRPLTEFAQGWGPIGYANGSGPDHRPYCWHYPPKPCGIVAAQNVCGPVYCFTPSPVVVGTTDRSGAPTYNWGENDTDVFVLNNTRPPLGNWFGCTWMNSSGYTKVCGAPPCVIGGVGNNTLRCPTDCFRKHPEATYSRCGSGPWITPRCLVHYPYRLWHYPCTVNYTIFKVRMYVGGVEHRLEAACNWTRGERCNLDDRDRSERT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:06)

• Minimal score value: -4.5535
• Maximal score value: 1.4506
• Average score: -0.6433
• Total score value: -164.6871

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
48	K	A	-2.3655
49	Q	A	-2.1849
50	N	A	-1.7185
51	I	A	0.4390
52	Q	A	-0.6121
53	L	A	0.0899
54	I	A	-0.1428
55	N	A	-1.6009
56	S	A	-1.0252
57	N	A	-1.7442
58	G	A	-1.2453
59	S	A	-0.6546
60	W	A	-0.4423
61	H	A	-0.2459
62	I	A	0.3147
63	N	A	0.3836
64	R	A	0.2941
65	T	A	0.0000
66	A	A	0.0000
67	L	A	-0.3041
68	N	A	-1.0092
69	C	A	-0.6487
70	N	A	-1.1489
71	A	A	-0.6129
72	S	A	-0.2564
73	L	A	0.3429
74	D	A	-1.1260
75	A	A	-0.6909
76	G	A	-0.4101
77	W	A	0.3866
78	V	A	0.0811
79	A	A	0.2071
80	G	A	0.3120
81	L	A	0.0000
82	F	A	1.1283
83	Y	A	0.6350
84	Y	A	0.0312
85	H	A	-1.1670
86	K	A	-1.7647
87	F	A	-0.6698
88	N	A	-1.4883
89	S	A	-0.9746
90	S	A	-1.0974
91	G	A	-1.5009
92	C	A	0.0000
93	P	A	-1.4565
94	E	A	-2.3951
95	R	A	-1.8571
96	M	A	-1.0000
97	A	A	-0.9241
98	S	A	-0.8951
99	C	A	-0.6885
100	R	A	-1.0271
101	P	A	-1.0590
102	L	A	-1.1710
103	T	A	-1.4009
104	E	A	-2.3231
105	F	A	0.0000
106	A	A	-1.1421
107	Q	A	-1.3323
108	G	A	0.0000
109	W	A	0.6462
110	G	A	-0.0987
111	P	A	-0.2431
112	I	A	0.2083
113	G	A	0.5955
114	Y	A	0.8503
115	A	A	-0.3849
116	N	A	-1.7326
117	G	A	-1.5205
118	S	A	-1.2193
119	G	A	-1.1060
120	P	A	-0.9302
121	D	A	-1.3546
122	H	A	-1.7338
123	R	A	-1.7914
124	P	A	-0.7921
125	Y	A	-0.4955
126	C	A	0.0000
127	W	A	0.0000
128	H	A	-0.4390
129	Y	A	-0.7692
130	P	A	0.0000
131	P	A	0.0000
132	K	A	-2.3047
133	P	A	-1.5995
134	C	A	0.0000
135	G	A	-0.2933
136	I	A	0.5760
137	V	A	0.1371
138	A	A	-0.9250
139	A	A	0.0000
140	Q	A	-2.2170
141	N	A	-1.8432
142	V	A	0.0000
143	C	A	0.0000
144	G	A	0.0000
145	P	A	0.0000
146	V	A	0.0000
147	Y	A	0.0000
148	C	A	0.0000
149	F	A	0.0000
150	T	A	-0.1507
151	P	A	0.0000
152	S	A	-0.5032
153	P	A	-0.1445
154	V	A	0.3929
155	V	A	0.1992
156	V	A	0.4307
157	G	A	0.0000
158	T	A	0.0000
159	T	A	0.0000
160	D	A	-1.9055
161	R	A	-2.0269
162	S	A	-1.3287
163	G	A	-1.0109
164	A	A	-0.7489
165	P	A	-0.4823
166	T	A	-0.2225
167	Y	A	0.6292
168	N	A	-0.3548
169	W	A	-0.2818
170	G	A	0.0000
171	E	A	-2.8089
172	N	A	-3.1070
173	D	A	-3.1920
174	T	A	-2.2176
175	D	A	0.0000
176	V	A	0.0000
177	F	A	0.0000
178	V	A	-0.0210
179	L	A	0.0000
180	N	A	-1.1580
181	N	A	-1.0845
182	T	A	-0.4719
183	R	A	-0.4109
184	P	A	-0.0391
185	P	A	0.4619
186	L	A	1.1018
187	G	A	-0.0521
188	N	A	-0.7119
189	W	A	-0.3240
190	F	A	0.0000
191	G	A	0.0000
192	C	A	0.0000
193	T	A	0.0000
194	W	A	0.0000
195	M	A	0.0000
196	N	A	-0.6455
197	S	A	-0.7850
198	S	A	-0.1712
199	G	A	0.3528
200	Y	A	0.9540
201	T	A	-0.0119
202	K	A	-0.9159
203	V	A	0.0000
204	C	A	0.0000
205	G	A	0.0000
206	A	A	0.0000
207	P	A	-0.8090
208	P	A	0.0000
209	C	A	0.0000
210	V	A	0.7680
211	I	A	0.0000
212	G	A	0.3264
213	G	A	0.2649
214	V	A	1.0009
215	G	A	-0.5428
216	N	A	-1.6040
217	N	A	-1.9578
218	T	A	-1.0634
219	L	A	0.0000
220	R	A	-0.6305
221	C	A	0.0000
222	P	A	0.0000
223	T	A	0.0000
224	D	A	-0.8701
225	C	A	0.0000
226	F	A	-0.9546
227	R	A	-2.0821
228	K	A	-1.2973
229	H	A	0.0000
230	P	A	-1.2079
231	E	A	-2.1767
232	A	A	0.0000
233	T	A	-1.2003
234	Y	A	0.0000
235	S	A	-0.9084
236	R	A	-1.6481
237	C	A	0.0000
238	G	A	0.0000
239	S	A	0.0000
240	G	A	0.0000
241	P	A	0.0000
242	W	A	0.0000
243	I	A	0.0000
244	T	A	-0.3127
245	P	A	-0.6760
246	R	A	-1.0394
247	C	A	-0.4118
248	L	A	0.0000
249	V	A	0.0000
250	H	A	-0.5065
251	Y	A	0.0000
252	P	A	-0.3866
253	Y	A	0.0000
254	R	A	0.0000
255	L	A	0.3080
256	W	A	0.0000
257	H	A	0.0000
258	Y	A	0.0000
259	P	A	0.0798
260	C	A	-0.1532
261	T	A	0.0000
262	V	A	-0.2186
263	N	A	-0.8214
264	Y	A	-0.2191
265	T	A	0.4663
266	I	A	0.6538
267	F	A	0.1532
268	K	A	-2.1256
269	V	A	-1.9080
270	R	A	-2.6884
271	M	A	-0.5740
272	Y	A	0.7234
273	V	A	0.0000
274	G	A	0.2245
275	G	A	0.3645
276	V	A	1.4506
277	E	A	-0.3608
278	H	A	-1.2073
279	R	A	-3.0844
280	L	A	0.0000
281	E	A	-1.9388
282	A	A	0.0000
283	A	A	0.0000
284	C	A	0.0000
285	N	A	-1.0501
286	W	A	-0.8219
287	T	A	-1.4498
288	R	A	-2.5628
289	G	A	-2.2463
290	E	A	-2.5623
291	R	A	-2.5357
292	C	A	-1.2926
293	N	A	-1.3137
294	L	A	-0.6210
295	D	A	-2.7868
296	D	A	-2.7966
297	R	A	-3.4400
298	D	A	-4.5160
299	R	A	-4.5535
300	S	A	-3.4333
301	E	A	-4.1035
302	R	A	-3.6259
303	T	A	-1.7487