Project name: query_structure

Chain sequence(s)	A: MLPAPKNLVVSEVTEDSARLSWDDPWAFYESFLIQYQESEKVGEAIVLTVPGSERSYDLTGLKPGTEYTVSIYGVHNVYKDTNMRGLPLSAIFTTGG
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                                          (00:01:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:07)

• Minimal score value: -3.0878
• Maximal score value: 1.8671
• Average score: -0.6917
• Total score value: -67.0904

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	1.1079
2	L	A	0.6578
3	P	A	0.4627
4	A	A	-0.1670
5	P	A	0.0000
6	K	A	-1.7449
7	N	A	-1.5004
8	L	A	-0.2353
9	V	A	1.0709
10	V	A	0.5630
11	S	A	-0.7313
12	E	A	-1.9256
13	V	A	-1.1904
14	T	A	-1.9671
15	E	A	-3.0529
16	D	A	-3.0068
17	S	A	-2.2391
18	A	A	0.0000
19	R	A	-1.5329
20	L	A	0.0000
21	S	A	-0.6709
22	W	A	0.0000
23	D	A	-1.8022
24	D	A	0.0000
25	P	A	0.0262
26	W	A	1.2548
27	A	A	0.5881
28	F	A	0.8806
29	Y	A	0.0000
30	E	A	-1.5464
31	S	A	-1.2122
32	F	A	0.0000
33	L	A	0.3252
34	I	A	0.0000
35	Q	A	0.4010
36	Y	A	0.3467
37	Q	A	-0.9036
38	E	A	-1.8612
39	S	A	-1.4756
40	E	A	-2.7027
41	K	A	-2.4188
42	V	A	-0.2084
43	G	A	-1.2776
44	E	A	-1.6553
45	A	A	-0.3942
46	I	A	0.8029
47	V	A	1.5455
48	L	A	1.2064
49	T	A	0.3868
50	V	A	0.0000
51	P	A	-1.0148
52	G	A	-1.0478
53	S	A	-1.1861
54	E	A	-1.7432
55	R	A	-1.3997
56	S	A	-0.9776
57	Y	A	-0.9228
58	D	A	-1.8162
59	L	A	0.0000
60	T	A	-1.5296
61	G	A	-1.5447
62	L	A	0.0000
63	K	A	-3.0878
64	P	A	-2.7031
65	G	A	-2.0238
66	T	A	-2.2300
67	E	A	-1.7793
68	Y	A	0.0000
69	T	A	0.0638
70	V	A	0.0000
71	S	A	0.4168
72	I	A	0.0000
73	Y	A	0.0000
74	G	A	0.0000
75	V	A	0.0000
76	H	A	-1.2137
77	N	A	-2.1438
78	V	A	-0.9156
79	Y	A	-0.2546
80	K	A	-2.2320
81	D	A	-2.7751
82	T	A	-2.0438
83	N	A	-2.5195
84	M	A	-1.2118
85	R	A	-1.3208
86	G	A	0.0000
87	L	A	0.8135
88	P	A	0.0490
89	L	A	-0.0451
90	S	A	0.3943
91	A	A	1.1970
92	I	A	1.8671
93	F	A	0.0000
94	T	A	-0.8011
95	T	A	0.0000
96	G	A	-1.8587
97	G	A	-1.7535