Project name: 54e6a7f5de5f640

Chain sequence(s)	A: MSHHHHHHSGMKELKEIVEEIKKLLEEHLRMSPGRLEYHKRVLDRFVEDMEKDNFTEKMATFYVMYLVHFLDEVFYRTQHLGDEEEKLSEEVEKAWEEFSEEAKKVIHDESLTPLEKAKKSVELLEKLIPVMEKNKAPEWLIRLVKLTQKILKLLVEYLESKNS
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                                          (00:05:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:41)

• Minimal score value: -4.4002
• Maximal score value: 0.6176
• Average score: -1.6424
• Total score value: -269.3582

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	0.1065
2	S	A	-1.0414
3	H	A	-2.0711
4	H	A	-2.3623
5	H	A	-2.5860
6	H	A	-2.7335
7	H	A	-2.9962
8	H	A	-3.0792
9	S	A	-2.3564
10	G	A	-2.4353
11	M	A	0.0000
12	K	A	-3.6065
13	E	A	-3.2410
14	L	A	0.0000
15	K	A	-3.6682
16	E	A	-3.8306
17	I	A	0.0000
18	V	A	0.0000
19	E	A	-3.4777
20	E	A	-2.9164
21	I	A	0.0000
22	K	A	-2.7525
23	K	A	-3.4189
24	L	A	0.0000
25	L	A	0.0000
26	E	A	-3.8940
27	E	A	-3.5535
28	H	A	-2.4436
29	L	A	0.0000
30	R	A	-2.7305
31	M	A	-1.6731
32	S	A	-1.3502
33	P	A	-1.4957
34	G	A	-1.3464
35	R	A	-1.6425
36	L	A	-2.0283
37	E	A	-2.7333
38	Y	A	-1.4274
39	H	A	0.0000
40	K	A	-2.6387
41	R	A	-2.9027
42	V	A	-1.7728
43	L	A	0.0000
44	D	A	-2.6242
45	R	A	-2.9114
46	F	A	0.0000
47	V	A	0.0000
48	E	A	-3.5755
49	D	A	0.0000
50	M	A	0.0000
51	E	A	-4.2879
52	K	A	-3.8459
53	D	A	-3.3687
54	N	A	-2.9125
55	F	A	-2.2017
56	T	A	-1.6929
57	E	A	-2.5559
58	K	A	-2.2594
59	M	A	-1.0015
60	A	A	0.0000
61	T	A	-0.8351
62	F	A	0.3396
63	Y	A	0.0000
64	V	A	0.0000
65	M	A	0.3239
66	Y	A	0.0000
67	L	A	0.0000
68	V	A	0.0000
69	H	A	-0.5588
70	F	A	0.0000
71	L	A	0.0000
72	D	A	-0.6925
73	E	A	-0.0823
74	V	A	0.0000
75	F	A	0.0000
76	Y	A	0.6176
77	R	A	-0.6514
78	T	A	0.0000
79	Q	A	0.0000
80	H	A	-1.4147
81	L	A	-1.2759
82	G	A	-2.6976
83	D	A	-4.1129
84	E	A	-4.3503
85	E	A	-3.9886
86	E	A	-3.3845
87	K	A	-3.8930
88	L	A	0.0000
89	S	A	-2.7727
90	E	A	-3.7443
91	E	A	-3.8914
92	V	A	0.0000
93	E	A	-3.6899
94	K	A	-4.3282
95	A	A	-3.1484
96	W	A	0.0000
97	E	A	-4.4002
98	E	A	-4.2433
99	F	A	0.0000
100	S	A	0.0000
101	E	A	-4.1568
102	E	A	-3.7725
103	A	A	0.0000
104	K	A	-3.0892
105	K	A	-3.6445
106	V	A	0.0000
107	I	A	0.0000
108	H	A	-2.6919
109	D	A	-2.7185
110	E	A	-2.6949
111	S	A	-1.4638
112	L	A	-1.1564
113	T	A	-1.2153
114	P	A	-1.1380
115	L	A	-1.3924
116	E	A	-1.1663
117	K	A	0.0000
118	A	A	0.0000
119	K	A	-2.2197
120	K	A	-2.2591
121	S	A	0.0000
122	V	A	-2.4862
123	E	A	-3.4025
124	L	A	0.0000
125	L	A	0.0000
126	E	A	-3.4014
127	K	A	-2.8888
128	L	A	0.0000
129	I	A	-1.7207
130	P	A	-1.9501
131	V	A	-2.0634
132	M	A	0.0000
133	E	A	-3.1538
134	K	A	-3.1420
135	N	A	-2.8447
136	K	A	-3.1307
137	A	A	0.0000
138	P	A	-2.2376
139	E	A	-2.6631
140	W	A	0.0000
141	L	A	0.0000
142	I	A	-1.7282
143	R	A	-1.9840
144	L	A	0.0000
145	V	A	0.0000
146	K	A	-1.5866
147	L	A	0.0000
148	T	A	0.0000
149	Q	A	-1.7058
150	K	A	-1.5455
151	I	A	0.0000
152	L	A	0.0000
153	K	A	-1.8930
154	L	A	-1.5008
155	L	A	0.0000
156	V	A	0.0000
157	E	A	-2.8659
158	Y	A	0.0000
159	L	A	0.0000
160	E	A	-2.9009
161	S	A	-2.6172
162	K	A	-2.8427
163	N	A	-2.4926
164	S	A	-1.6189