Project name: query_structure

Chain sequence(s)	A: MASTSGVSDVPRDLEVVAATPTSLLISWDAPAVPVSKYVIYYWPGALISSMQAFKVPGSKSTATISGLKPGVLYSIVVDALTGDGQGSYVWDPITITYRTEGSGS
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                                          (00:00:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:48)

• Minimal score value: -3.6089
• Maximal score value: 2.6618
• Average score: -0.4757
• Total score value: -49.9484

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	1.0308
2	A	A	0.4290
3	S	A	-0.1203
4	T	A	-0.0786
5	S	A	-0.0833
6	G	A	0.0871
7	V	A	1.2910
8	S	A	-0.1682
9	D	A	-0.5767
10	V	A	-0.9941
11	P	A	0.0000
12	R	A	-3.5641
13	D	A	-3.6089
14	L	A	0.0000
15	E	A	-2.0541
16	V	A	0.1984
17	V	A	1.5178
18	A	A	0.8761
19	A	A	-0.0649
20	T	A	-1.0325
21	P	A	-1.7946
22	T	A	-1.2440
23	S	A	-0.7175
24	L	A	0.0000
25	L	A	0.7124
26	I	A	0.0000
27	S	A	-1.1888
28	W	A	0.0000
29	D	A	-3.4087
30	A	A	-1.8295
31	P	A	-0.6931
32	A	A	-0.0078
33	V	A	0.2671
34	P	A	-0.5731
35	V	A	-0.7485
36	S	A	-1.0282
37	K	A	-1.5487
38	Y	A	0.0000
39	V	A	0.0000
40	I	A	0.0000
41	Y	A	0.2648
42	Y	A	0.4275
43	W	A	0.9405
44	P	A	0.2662
45	G	A	0.7343
46	A	A	1.2990
47	L	A	2.4656
48	I	A	2.6618
49	S	A	1.1774
50	S	A	0.6640
51	M	A	0.9208
52	Q	A	-0.4404
53	A	A	-0.3885
54	F	A	-0.5238
55	K	A	-1.6367
56	V	A	0.0000
57	P	A	-1.4502
58	G	A	-1.3432
59	S	A	-1.2420
60	K	A	-2.0972
61	S	A	-1.4921
62	T	A	-0.7610
63	A	A	0.0000
64	T	A	0.2696
65	I	A	0.0000
66	S	A	-0.6530
67	G	A	-1.0011
68	L	A	0.0000
69	K	A	-2.3017
70	P	A	-1.9656
71	G	A	-1.6381
72	V	A	-0.9246
73	L	A	-0.5798
74	Y	A	0.0000
75	S	A	0.0000
76	I	A	0.0000
77	V	A	0.1883
78	V	A	0.0000
79	D	A	0.0000
80	A	A	0.0000
81	L	A	-0.1805
82	T	A	-0.5796
83	G	A	-1.7093
84	D	A	-2.7287
85	G	A	-2.1838
86	Q	A	-2.1868
87	G	A	-1.2452
88	S	A	-0.2308
89	Y	A	1.1343
90	V	A	0.6710
91	W	A	0.7980
92	D	A	-0.9912
93	P	A	-0.5084
94	I	A	-0.4608
95	T	A	-0.0348
96	I	A	0.1593
97	T	A	-0.1688
98	Y	A	-0.6830
99	R	A	-2.0722
100	T	A	0.0000
101	E	A	-2.7133
102	G	A	-1.9396
103	S	A	-1.3668
104	G	A	-1.1168
105	S	A	-0.7329