Project name: ME2

Chain sequence(s)	A: MGGSMEFIPTQTFYNRRYQPRPWTPRPTIEAAAKHSCHSPVALERIRNEATDGTEAAAKRIRNEATDGTLKIQVSLQIGEAAAKADAERAGLFVRTSAPCTITGEAAAKPKGETLTVGFTDSRKISHSCEAAAKTVRYKCNCGGSNEGLTTTDKEAAAKHPTLLSYRNMGEEPNYQEEWVMHKKEAAAKPTEGLEVTWGNNEPYKYWPQLSTNGTEAAAKAEEEREAELTREALPPLQEAAAKIQMRTQVELLDEHISIDCRSHHHHHH
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                                          (00:06:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:48)

• Minimal score value: -5.5987
• Maximal score value: 1.7512
• Average score: -1.4528
• Total score value: -390.7945

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	0.6755
2	G	A	-0.3053
3	G	A	-0.6536
4	S	A	-0.6766
5	M	A	0.2830
6	E	A	-0.2175
7	F	A	1.7512
8	I	A	1.1691
9	P	A	0.5496
10	T	A	-0.2598
11	Q	A	-0.6426
12	T	A	-1.0382
13	F	A	0.0000
14	Y	A	-1.1524
15	N	A	0.0000
16	R	A	-3.0311
17	R	A	-2.7874
18	Y	A	-1.3935
19	Q	A	-2.1612
20	P	A	-1.7167
21	R	A	-2.5329
22	P	A	-1.5132
23	W	A	-0.6241
24	T	A	-0.7431
25	P	A	-0.5723
26	R	A	-1.5003
27	P	A	-1.3058
28	T	A	-0.8941
29	I	A	-1.2203
30	E	A	-2.3145
31	A	A	-1.5849
32	A	A	-1.0789
33	A	A	-1.2602
34	K	A	-2.5384
35	H	A	-1.8664
36	S	A	-1.3530
37	C	A	-0.5524
38	H	A	-0.9582
39	S	A	-0.7138
40	P	A	-0.7206
41	V	A	0.0000
42	A	A	0.0000
43	L	A	0.0000
44	E	A	-1.9014
45	R	A	-2.6007
46	I	A	-1.9587
47	R	A	-3.1329
48	N	A	-2.7471
49	E	A	-2.3354
50	A	A	-1.6182
51	T	A	-1.5822
52	D	A	-2.0972
53	G	A	-1.2870
54	T	A	-1.6404
55	E	A	-2.7595
56	A	A	-2.2638
57	A	A	-2.4243
58	A	A	-3.1258
59	K	A	-4.2137
60	R	A	-4.2519
61	I	A	-3.2692
62	R	A	-4.2475
63	N	A	-4.1542
64	E	A	-4.0490
65	A	A	-3.0041
66	T	A	-2.2395
67	D	A	-2.7758
68	G	A	-1.9999
69	T	A	-1.5901
70	L	A	-1.4966
71	K	A	-2.1520
72	I	A	0.0000
73	Q	A	-2.1834
74	V	A	0.0000
75	S	A	-1.6491
76	L	A	-0.8255
77	Q	A	-1.2664
78	I	A	-0.4517
79	G	A	-1.5031
80	E	A	-2.4819
81	A	A	-1.4882
82	A	A	0.0000
83	A	A	-2.0127
84	K	A	-2.6031
85	A	A	-2.4529
86	D	A	-3.3400
87	A	A	-2.8340
88	E	A	-3.2524
89	R	A	-2.8316
90	A	A	-1.3701
91	G	A	-1.4474
92	L	A	-0.5480
93	F	A	-0.1555
94	V	A	0.0000
95	R	A	-1.8252
96	T	A	-1.9033
97	S	A	-1.4895
98	A	A	-1.7623
99	P	A	-1.6267
100	C	A	-1.1140
101	T	A	-0.3847
102	I	A	0.3620
103	T	A	-0.4881
104	G	A	-1.4916
105	E	A	-2.3495
106	A	A	-1.3963
107	A	A	0.0000
108	A	A	0.0000
109	K	A	-2.1293
110	P	A	-2.4001
111	K	A	-2.7221
112	G	A	-2.3116
113	E	A	-2.5993
114	T	A	-1.8151
115	L	A	0.0000
116	T	A	-0.9218
117	V	A	0.0000
118	G	A	0.0000
119	F	A	0.0000
120	T	A	-1.3856
121	D	A	0.0000
122	S	A	-2.4441
123	R	A	-2.6323
124	K	A	-2.2289
125	I	A	-0.5664
126	S	A	-0.4975
127	H	A	-0.2131
128	S	A	-0.3507
129	C	A	0.0000
130	E	A	-1.2268
131	A	A	-1.0081
132	A	A	-1.2911
133	A	A	-1.2690
134	K	A	-1.7007
135	T	A	-0.8099
136	V	A	0.3653
137	R	A	-0.9077
138	Y	A	0.0214
139	K	A	-1.2142
140	C	A	-0.4106
141	N	A	-1.0199
142	C	A	-0.2425
143	G	A	-0.7753
144	G	A	-1.2422
145	S	A	-1.6136
146	N	A	-2.3526
147	E	A	-2.3385
148	G	A	-0.9983
149	L	A	0.6019
150	T	A	0.0578
151	T	A	-0.5093
152	T	A	-1.5977
153	D	A	-3.1988
154	K	A	-3.4368
155	E	A	-3.3937
156	A	A	-2.3279
157	A	A	-2.4281
158	A	A	-2.5259
159	K	A	-2.9053
160	H	A	-1.8994
161	P	A	-0.9364
162	T	A	-0.7080
163	L	A	-0.2253
164	L	A	0.0000
165	S	A	0.0000
166	Y	A	-1.2315
167	R	A	-1.9019
168	N	A	-2.1050
169	M	A	-1.3772
170	G	A	-2.2820
171	E	A	-3.0187
172	E	A	-3.2515
173	P	A	-2.2906
174	N	A	-2.0039
175	Y	A	-0.7120
176	Q	A	-1.7386
177	E	A	-2.3384
178	E	A	-1.7930
179	W	A	0.1612
180	V	A	0.0000
181	M	A	-0.0479
182	H	A	-1.1846
183	K	A	-1.6712
184	K	A	-1.9186
185	E	A	-2.2063
186	A	A	0.0000
187	A	A	-0.6237
188	A	A	0.0000
189	K	A	-1.5155
190	P	A	-0.3754
191	T	A	-0.6425
192	E	A	-1.5488
193	G	A	0.0000
194	L	A	0.0000
195	E	A	-0.8070
196	V	A	0.0000
197	T	A	-1.4471
198	W	A	-0.8136
199	G	A	-1.1505
200	N	A	-2.2345
201	N	A	-2.6326
202	E	A	-2.8392
203	P	A	-1.7350
204	Y	A	-1.1365
205	K	A	-1.5146
206	Y	A	-0.1882
207	W	A	0.5726
208	P	A	0.7101
209	Q	A	0.2800
210	L	A	1.1680
211	S	A	-0.2877
212	T	A	-0.9107
213	N	A	-1.7536
214	G	A	-1.6936
215	T	A	-1.6255
216	E	A	-2.2382
217	A	A	-1.5785
218	A	A	-1.7702
219	A	A	-2.7013
220	K	A	-4.2104
221	A	A	-3.8101
222	E	A	-5.0748
223	E	A	-5.5987
224	E	A	-5.4100
225	R	A	-5.4639
226	E	A	-4.8474
227	A	A	-3.9466
228	E	A	-4.2848
229	L	A	-1.6621
230	T	A	-1.6789
231	R	A	-2.9168
232	E	A	-2.3080
233	A	A	-0.4358
234	L	A	0.6918
235	P	A	-0.4452
236	P	A	-0.3473
237	L	A	0.6975
238	Q	A	-1.3393
239	E	A	-2.2345
240	A	A	-1.1807
241	A	A	-0.8517
242	A	A	-1.2184
243	K	A	-2.0360
244	I	A	-0.7633
245	Q	A	-1.2894
246	M	A	-0.6825
247	R	A	-1.7180
248	T	A	-1.1325
249	Q	A	-1.1056
250	V	A	0.7015
251	E	A	-0.3389
252	L	A	1.0152
253	L	A	0.5188
254	D	A	-1.6976
255	E	A	-2.0612
256	H	A	-2.3981
257	I	A	-1.4265
258	S	A	0.0000
259	I	A	0.0000
260	D	A	-1.0371
261	C	A	0.0000
262	R	A	-2.7985
263	S	A	-2.5078
264	H	A	-2.5610
265	H	A	-2.7144
266	H	A	-2.7189
267	H	A	-2.6911
268	H	A	-2.4018
269	H	A	-1.9044