Project name: query_structure

Chain sequence(s)	A: MIPRGLSEAKPATPEIQEIVDKVKPQLEEKTNETYGKLEAVQYKTQVLASTNYYIKVRAGDNKYMHLKVFNGPADRVLTGYQVDKNKDDELTGF
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:02)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:07)

• Minimal score value: -4.1546
• Maximal score value: 2.0349
• Average score: -1.0911
• Total score value: -102.5603

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	1.6450
2	I	A	1.7611
3	P	A	0.4691
4	R	A	-0.9446
5	G	A	-0.8269
6	L	A	-0.5343
7	S	A	-1.0858
8	E	A	-2.1938
9	A	A	-1.7804
10	K	A	-1.6167
11	P	A	-0.9608
12	A	A	-0.9210
13	T	A	-1.2646
14	P	A	-1.7558
15	E	A	-2.8641
16	I	A	0.0000
17	Q	A	-2.6669
18	E	A	-3.7200
19	I	A	0.0000
20	V	A	0.0000
21	D	A	-3.7671
22	K	A	-2.7508
23	V	A	0.0000
24	K	A	-2.4070
25	P	A	-2.0411
26	Q	A	-1.9866
27	L	A	0.0000
28	E	A	-3.0232
29	E	A	-3.7192
30	K	A	-3.2371
31	T	A	-2.5217
32	N	A	-3.3792
33	E	A	-3.2740
34	T	A	-1.9705
35	Y	A	0.0000
36	G	A	-1.7017
37	K	A	-2.7056
38	L	A	0.0000
39	E	A	-2.3153
40	A	A	-1.6106
41	V	A	-0.6032
42	Q	A	-1.2273
43	Y	A	0.0000
44	K	A	-0.9286
45	T	A	0.0329
46	Q	A	0.4498
47	V	A	2.0349
48	L	A	2.0189
49	A	A	1.1493
50	S	A	0.9808
51	T	A	0.9790
52	N	A	0.7170
53	Y	A	0.1965
54	Y	A	0.0000
55	I	A	0.0000
56	K	A	0.0000
57	V	A	0.0000
58	R	A	-2.8135
59	A	A	-2.2479
60	G	A	-2.5494
61	D	A	-2.9430
62	N	A	-3.6852
63	K	A	-3.3905
64	Y	A	0.0000
65	M	A	0.0000
66	H	A	0.0000
67	L	A	0.0000
68	K	A	0.1358
69	V	A	0.0000
70	F	A	0.2714
71	N	A	-0.2354
72	G	A	-0.6616
73	P	A	-0.7764
74	A	A	-0.9616
75	D	A	-1.8393
76	R	A	-1.0460
77	V	A	0.0524
78	L	A	0.0000
79	T	A	0.2027
80	G	A	0.1685
81	Y	A	0.3320
82	Q	A	-0.1034
83	V	A	-0.3132
84	D	A	-2.2582
85	K	A	-3.1093
86	N	A	-4.0378
87	K	A	-4.1546
88	D	A	-3.8377
89	D	A	-3.6759
90	E	A	-3.2312
91	L	A	0.0000
92	T	A	-0.6513
93	G	A	-0.2153
94	F	A	0.8858