Project name: aes72_af3

Chain sequence(s)	A: MASPQSEAIRQMLREQKEAAKKGAPSIEEQRRQLDYLGGFSPLESDVTVEKTRIAGVPGEWISTPDARKDRVLFYLHGGAYCFGSCDSHRGLVSRLARACGSRALLIEYRLAPEHPFPAALEDSTAAYRELIRSGVRPENLVIAGDSAGGGLTMATLLTLRDEGDPLPSAAVLLSPWTDLEGTGESMKTKADVEPWLDPEKSHLLAKLYLGDLDPRHPLVSPIHADLNNLPPLLVHVGSDECLLDDSVRLVERAKSAGVETEFKIWDEMWHVFHGFPIPEAQQAIEEIGAFVRARLP
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                                          (00:04:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:41)

• Minimal score value: -3.8392
• Maximal score value: 0.3615
• Average score: -0.9019
• Total score value: -267.8608

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	M	A	0.2447
2	A	A	-0.7698
3	S	A	-0.7338
4	P	A	-1.0630
5	Q	A	-1.4784
6	S	A	0.0000
7	E	A	-2.4201
8	A	A	-1.4687
9	I	A	0.0000
10	R	A	-1.8583
11	Q	A	-2.5104
12	M	A	-1.8210
13	L	A	0.0000
14	R	A	-2.8969
15	E	A	-3.4124
16	Q	A	-2.7114
17	K	A	-2.8569
18	E	A	-3.8392
19	A	A	-2.8659
20	A	A	-2.6304
21	K	A	-3.4095
22	K	A	-3.1027
23	G	A	-1.9966
24	A	A	-1.2379
25	P	A	-1.4946
26	S	A	-1.4323
27	I	A	-1.5378
28	E	A	-2.9980
29	E	A	-3.4821
30	Q	A	-2.2408
31	R	A	-2.4125
32	R	A	-3.2221
33	Q	A	-1.7113
34	L	A	-1.2920
35	D	A	-1.6137
36	Y	A	0.0770
37	L	A	-0.0127
38	G	A	-0.6199
39	G	A	-0.2393
40	F	A	0.3615
41	S	A	0.0000
42	P	A	-0.2201
43	L	A	0.0161
44	E	A	-0.8067
45	S	A	-0.8905
46	D	A	-1.2854
47	V	A	-0.4927
48	T	A	-0.4586
49	V	A	-0.7029
50	E	A	-2.3083
51	K	A	-2.7904
52	T	A	-2.1792
53	R	A	-2.4347
54	I	A	0.0000
55	A	A	-0.8250
56	G	A	-1.0669
57	V	A	0.0000
58	P	A	-1.6110
59	G	A	0.0000
60	E	A	0.0000
61	W	A	-1.0146
62	I	A	0.0000
63	S	A	-1.1738
64	T	A	0.0000
65	P	A	-1.5989
66	D	A	-2.5124
67	A	A	-2.1989
68	R	A	-2.6486
69	K	A	-2.8322
70	D	A	-2.0922
71	R	A	-1.9566
72	V	A	0.0000
73	L	A	0.0000
74	F	A	0.0000
75	Y	A	0.0000
76	L	A	0.0000
77	H	A	0.0000
78	G	A	0.0000
79	G	A	0.0000
80	A	A	0.0397
81	Y	A	0.0000
82	C	A	0.0000
83	F	A	0.0000
84	G	A	0.0000
85	S	A	-1.2659
86	C	A	0.0000
87	D	A	-2.2102
88	S	A	0.0000
89	H	A	0.0000
90	R	A	-0.7961
91	G	A	0.0000
92	L	A	0.0000
93	V	A	0.0000
94	S	A	0.0000
95	R	A	-0.8146
96	L	A	0.0000
97	A	A	0.0000
98	R	A	-1.3565
99	A	A	-1.3024
100	C	A	0.0000
101	G	A	-1.5840
102	S	A	0.0000
103	R	A	-1.4582
104	A	A	0.0000
105	L	A	0.0000
106	L	A	0.0000
107	I	A	0.0000
108	E	A	-1.3489
109	Y	A	0.0000
110	R	A	-1.5883
111	L	A	-0.9287
112	A	A	0.0000
113	P	A	-1.3456
114	E	A	-2.2287
115	H	A	-1.6759
116	P	A	-1.2189
117	F	A	-0.4152
118	P	A	-0.6149
119	A	A	0.0000
120	A	A	0.0000
121	L	A	0.0000
122	E	A	-1.8722
123	D	A	0.0000
124	S	A	0.0000
125	T	A	0.0000
126	A	A	-0.8708
127	A	A	0.0000
128	Y	A	0.0000
129	R	A	-1.3477
130	E	A	-1.3917
131	L	A	0.0000
132	I	A	-1.2978
133	R	A	-2.3139
134	S	A	-1.4802
135	G	A	-1.3532
136	V	A	0.0000
137	R	A	-1.7009
138	P	A	-1.2424
139	E	A	-2.1782
140	N	A	0.0000
141	L	A	0.0000
142	V	A	0.0000
143	I	A	0.0000
144	A	A	0.0000
145	G	A	0.0000
146	D	A	0.0000
147	S	A	0.0000
148	A	A	0.0000
149	G	A	0.0000
150	G	A	0.0000
151	G	A	0.0000
152	L	A	0.0000
153	T	A	0.0000
154	M	A	0.0000
155	A	A	0.0000
156	T	A	0.0000
157	L	A	0.0000
158	L	A	0.0000
159	T	A	0.0000
160	L	A	0.0000
161	R	A	-2.2791
162	D	A	-3.1506
163	E	A	-3.1215
164	G	A	-2.1749
165	D	A	-1.6008
166	P	A	-0.9360
167	L	A	-0.4963
168	P	A	0.0000
169	S	A	-0.8931
170	A	A	0.0000
171	A	A	0.0000
172	V	A	0.0000
173	L	A	0.0000
174	L	A	0.0000
175	S	A	0.0000
176	P	A	0.0000
177	W	A	0.0000
178	T	A	0.0000
179	D	A	0.0000
180	L	A	0.0000
181	E	A	-1.8631
182	G	A	-1.4909
183	T	A	-1.0646
184	G	A	0.0000
185	E	A	-2.4802
186	S	A	0.0000
187	M	A	0.0000
188	K	A	-2.7133
189	T	A	-1.8220
190	K	A	-1.6004
191	A	A	-1.6749
192	D	A	-2.0438
193	V	A	-0.7686
194	E	A	0.0000
195	P	A	0.0000
196	W	A	-0.8831
197	L	A	-0.5069
198	D	A	-1.6892
199	P	A	-1.5861
200	E	A	-2.2374
201	K	A	-1.5990
202	S	A	-1.3123
203	H	A	-1.4466
204	L	A	-0.6588
205	L	A	0.0000
206	A	A	0.0000
207	K	A	-1.9846
208	L	A	-0.9164
209	Y	A	0.0000
210	L	A	0.0000
211	G	A	-1.8134
212	D	A	-2.3217
213	L	A	-1.7585
214	D	A	-2.4989
215	P	A	-2.3921
216	R	A	-2.6616
217	H	A	-1.6429
218	P	A	-1.2120
219	L	A	-0.1652
220	V	A	0.0000
221	S	A	0.0000
222	P	A	0.0000
223	I	A	0.0000
224	H	A	-1.5828
225	A	A	0.0000
226	D	A	-2.4332
227	L	A	0.0000
228	N	A	-2.3326
229	N	A	-2.3147
230	L	A	0.0000
231	P	A	0.0000
232	P	A	-1.1285
233	L	A	0.0000
234	L	A	0.0000
235	V	A	0.0000
236	H	A	0.0000
237	V	A	0.0000
238	G	A	0.0000
239	S	A	-0.9020
240	D	A	-0.9380
241	E	A	0.0000
242	C	A	0.0000
243	L	A	0.0000
244	L	A	-0.0948
245	D	A	-0.5372
246	D	A	0.0000
247	S	A	0.0000
248	V	A	-0.1252
249	R	A	-1.1156
250	L	A	0.0000
251	V	A	0.0000
252	E	A	-2.8037
253	R	A	-2.9737
254	A	A	0.0000
255	K	A	-3.3534
256	S	A	-2.2448
257	A	A	-2.3588
258	G	A	-2.0307
259	V	A	0.0000
260	E	A	-2.5356
261	T	A	-1.8938
262	E	A	-1.5289
263	F	A	-0.2582
264	K	A	-0.5082
265	I	A	-0.0293
266	W	A	-0.9047
267	D	A	-2.0262
268	E	A	-1.8219
269	M	A	0.0000
270	W	A	0.0000
271	H	A	0.0000
272	V	A	0.0000
273	F	A	0.0000
274	H	A	0.0000
275	G	A	-0.2353
276	F	A	0.0000
277	P	A	-0.4744
278	I	A	0.0000
279	P	A	-1.1608
280	E	A	-1.6394
281	A	A	0.0000
282	Q	A	-2.2960
283	Q	A	-2.6369
284	A	A	0.0000
285	I	A	0.0000
286	E	A	-2.9915
287	E	A	-2.2981
288	I	A	0.0000
289	G	A	0.0000
290	A	A	-1.2699
291	F	A	0.0000
292	V	A	0.0000
293	R	A	-1.6504
294	A	A	-0.8290
295	R	A	-1.1501
296	L	A	0.0000
297	P	A	-1.0357