Project name: Fur_P2A test

Chain sequence(s)	A: DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLENGGGGKYVCSNKLVLATGLRNKPLKETQGLFGAIAGFTEGGWQGMVDGWYGYHHSNEQGSGYAADKESTQKAMDGVTNKVNSIIDKMNTQYEAIGCEYNNSERCMKQIEDKIEEIESKVWTYNAELLVLMENERTLDFHDSNVKNLYDKVRLQLRDNAKELGNGCFEFYHKCDNECMESVRNGTYDYPQYSEEARLKREEISGVKLESVGTYQRRKRGSGATNFSLLKQAGDVEENPG
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:08:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:08:18)

• Minimal score value: -4.3099
• Maximal score value: 2.4047
• Average score: -1.1236
• Total score value: -305.6282

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
1	D	A	-2.2562
2	T	A	-1.1918
3	I	A	0.0000
4	C	A	-0.2267
5	I	A	0.0000
6	G	A	0.0000
7	Y	A	0.0000
8	H	A	-0.6839
9	A	A	0.0000
10	N	A	-1.4237
11	N	A	-1.9763
12	S	A	-1.3932
13	T	A	-1.2015
14	D	A	-1.6157
15	T	A	-1.4973
16	V	A	0.0000
17	D	A	-1.4637
18	T	A	0.0000
19	V	A	0.9714
20	L	A	1.0450
21	E	A	-1.3927
22	K	A	-2.4961
23	N	A	-2.6557
24	V	A	0.0000
25	T	A	-1.6268
26	V	A	0.0000
27	T	A	0.0000
28	H	A	-0.6223
29	S	A	-0.4977
30	V	A	-0.2369
31	N	A	-1.5629
32	L	A	-0.8136
33	L	A	-1.9357
34	E	A	-2.8447
35	N	A	-2.6076
36	G	A	-1.8414
37	G	A	-2.0137
38	G	A	-1.7382
39	G	A	-1.3970
40	K	A	-1.6877
41	Y	A	-0.9425
42	V	A	0.0000
43	C	A	-0.2796
44	S	A	0.0000
45	N	A	-1.7538
46	K	A	-2.0542
47	L	A	0.0000
48	V	A	-0.8420
49	L	A	0.0000
50	A	A	0.0000
51	T	A	-0.0566
52	G	A	0.0000
53	L	A	0.0000
54	R	A	-1.3927
55	N	A	0.0000
56	K	A	-2.5482
57	P	A	-2.0289
58	L	A	-1.7832
59	K	A	-3.0046
60	E	A	-2.8002
61	T	A	-2.0708
62	Q	A	-1.5436
63	G	A	-0.2304
64	L	A	1.7233
65	F	A	2.4047
66	G	A	1.2203
67	A	A	1.1945
68	I	A	2.1732
69	A	A	0.5363
70	G	A	-0.8525
71	F	A	-0.1933
72	T	A	-1.0922
73	E	A	-2.1703
74	G	A	0.0000
75	G	A	0.0000
76	W	A	0.0000
77	Q	A	-1.4508
78	G	A	-0.6919
79	M	A	0.0000
80	V	A	0.5793
81	D	A	-1.1372
82	G	A	0.0000
83	W	A	0.0000
84	Y	A	0.0000
85	G	A	0.0000
86	Y	A	0.0000
87	H	A	-0.0805
88	H	A	-0.7526
89	S	A	-1.5320
90	N	A	-2.6095
91	E	A	-3.2614
92	Q	A	-2.7616
93	G	A	-1.9380
94	S	A	-1.1130
95	G	A	-0.0986
96	Y	A	0.4687
97	A	A	-0.3651
98	A	A	0.0000
99	D	A	-1.9839
100	K	A	-3.2268
101	E	A	-3.5074
102	S	A	-2.4128
103	T	A	0.0000
104	Q	A	-3.2570
105	K	A	-3.3751
106	A	A	0.0000
107	M	A	-1.5199
108	D	A	-2.5181
109	G	A	-1.9281
110	V	A	0.0000
111	T	A	-1.6449
112	N	A	-2.1467
113	K	A	-1.5586
114	V	A	-1.1417
115	N	A	-2.2260
116	S	A	-2.0149
117	I	A	0.0000
118	I	A	-1.5115
119	D	A	-3.0126
120	K	A	-2.8949
121	M	A	-1.8846
122	N	A	-2.3970
123	T	A	-2.0830
124	Q	A	-1.7085
125	Y	A	-1.3657
126	E	A	-1.7887
127	A	A	-0.7073
128	I	A	-0.2817
129	G	A	-0.6130
130	C	A	-0.3275
131	E	A	-1.3639
132	Y	A	-0.4201
133	N	A	-1.8924
134	N	A	-2.6430
135	S	A	-2.3867
136	E	A	-3.4011
137	R	A	-3.2515
138	C	A	-1.5067
139	M	A	-1.9737
140	K	A	-3.6557
141	Q	A	-2.9052
142	I	A	-1.2341
143	E	A	-2.5295
144	D	A	-3.5092
145	K	A	-2.6143
146	I	A	-1.0158
147	E	A	-2.0763
148	E	A	-2.4679
149	I	A	-0.5148
150	E	A	-0.8549
151	S	A	-1.0298
152	K	A	-0.7419
153	V	A	0.6139
154	W	A	0.3461
155	T	A	0.0000
156	Y	A	0.9686
157	N	A	0.1926
158	A	A	0.0000
159	E	A	-0.0035
160	L	A	0.8470
161	L	A	0.7259
162	V	A	0.0000
163	L	A	0.3131
164	M	A	0.5115
165	E	A	-0.7080
166	N	A	0.0000
167	E	A	-1.4421
168	R	A	-2.5150
169	T	A	0.0000
170	L	A	0.0000
171	D	A	-2.9285
172	F	A	-1.2904
173	H	A	0.0000
174	D	A	-2.4636
175	S	A	-1.5754
176	N	A	-1.5656
177	V	A	0.0000
178	K	A	-1.7047
179	N	A	-2.2609
180	L	A	0.0000
181	Y	A	0.0000
182	D	A	-1.5174
183	K	A	-1.9301
184	V	A	0.0000
185	R	A	-1.6761
186	L	A	-0.2111
187	Q	A	-1.1348
188	L	A	0.0000
189	R	A	-2.5307
190	D	A	-2.6946
191	N	A	0.0000
192	A	A	0.0000
193	K	A	-2.5772
194	E	A	-2.2934
195	L	A	-0.8360
196	G	A	-1.0167
197	N	A	-1.1566
198	G	A	0.0000
199	C	A	-0.8188
200	F	A	0.0000
201	E	A	-1.7526
202	F	A	0.0000
203	Y	A	-1.6772
204	H	A	0.0000
205	K	A	-2.5380
206	C	A	0.0000
207	D	A	-3.3754
208	N	A	-3.2753
209	E	A	-3.2390
210	C	A	0.0000
211	M	A	0.0000
212	E	A	-3.4453
213	S	A	-2.6579
214	V	A	0.0000
215	R	A	-2.2638
216	N	A	-2.3489
217	G	A	-1.8386
218	T	A	-1.4817
219	Y	A	0.0000
220	D	A	-2.1880
221	Y	A	-1.6699
222	P	A	-1.6868
223	Q	A	-2.2584
224	Y	A	-2.2463
225	S	A	-2.6207
226	E	A	-3.1399
227	E	A	-3.2869
228	A	A	0.0000
229	R	A	-2.6671
230	L	A	-1.6261
231	K	A	-2.0980
232	R	A	-1.6322
233	E	A	-0.9037
234	E	A	-1.4143
235	I	A	0.6946
236	S	A	-0.0195
237	G	A	-0.1240
238	V	A	0.5036
239	K	A	-1.3575
240	L	A	-0.1292
241	E	A	-1.1507
242	S	A	-0.2739
243	V	A	1.3173
244	G	A	0.2240
245	T	A	0.1871
246	Y	A	0.0508
247	Q	A	-2.2870
248	R	A	-3.6753
249	R	A	-4.3099
250	K	A	-4.3055
251	R	A	-3.7547
252	G	A	-2.1897
253	S	A	-1.2391
254	G	A	-0.8927
255	A	A	-0.5394
256	T	A	-0.3498
257	N	A	-0.2547
258	F	A	1.7483
259	S	A	1.3661
260	L	A	1.9649
261	L	A	1.3183
262	K	A	-1.1948
263	Q	A	-1.7367
264	A	A	-1.2707
265	G	A	-1.5992
266	D	A	-1.9310
267	V	A	-0.6736
268	E	A	-2.6816
269	E	A	-3.1197
270	N	A	-2.6430
271	P	A	-1.7067
272	G	A	-0.8869