Project name: query_structure

Chain sequence(s)	A: MGVSDVPRDLEVVTATPTSLLISWDGPKYYVKYYRITYGETGGNSPVQEFTVPRTDHTATISGLKPGVDYTITVYAVKGQYGPYYGSRPISINYRTEIDKPS
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                                          (00:01:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:17)

• Minimal score value: -3.5287
• Maximal score value: 1.8574
• Average score: -0.7349
• Total score value: -74.9603

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	1.2914
2	G	A	0.6580
3	V	A	1.3135
4	S	A	-0.3973
5	D	A	-1.3431
6	V	A	-1.7752
7	P	A	0.0000
8	R	A	-3.5134
9	D	A	-3.5041
10	L	A	0.0000
11	E	A	-2.1474
12	V	A	0.0659
13	V	A	1.4933
14	T	A	0.8025
15	A	A	0.0571
16	T	A	-0.7337
17	P	A	-1.6652
18	T	A	-1.1576
19	S	A	-0.6962
20	L	A	0.0000
21	L	A	0.7142
22	I	A	0.0000
23	S	A	-1.1716
24	W	A	0.0000
25	D	A	-3.5287
26	G	A	-2.3099
27	P	A	-1.1796
28	K	A	-1.1450
29	Y	A	0.7523
30	Y	A	0.5248
31	V	A	-0.9059
32	K	A	-1.7827
33	Y	A	-1.3423
34	Y	A	0.0000
35	R	A	-0.6757
36	I	A	0.0000
37	T	A	-0.4428
38	Y	A	-0.2981
39	G	A	0.0000
40	E	A	-1.7409
41	T	A	-1.4453
42	G	A	-1.3718
43	G	A	-1.5549
44	N	A	-1.5626
45	S	A	-0.8565
46	P	A	-0.3120
47	V	A	0.4551
48	Q	A	-0.8165
49	E	A	-1.5695
50	F	A	-0.5348
51	T	A	-0.4140
52	V	A	-0.6601
53	P	A	-1.5212
54	R	A	-2.4122
55	T	A	-1.4874
56	D	A	-1.5802
57	H	A	-1.5192
58	T	A	-0.5422
59	A	A	0.0000
60	T	A	0.2246
61	I	A	0.0000
62	S	A	-0.6390
63	G	A	-0.9892
64	L	A	0.0000
65	K	A	-2.4004
66	P	A	-1.8396
67	G	A	-1.2743
68	V	A	-1.3082
69	D	A	-2.6384
70	Y	A	0.0000
71	T	A	-0.8468
72	I	A	0.0000
73	T	A	0.0000
74	V	A	0.0000
75	Y	A	-0.2114
76	A	A	0.0000
77	V	A	0.0000
78	K	A	-0.5663
79	G	A	-0.9491
80	Q	A	-0.7832
81	Y	A	1.0825
82	G	A	0.6594
83	P	A	0.8179
84	Y	A	1.8574
85	Y	A	1.6941
86	G	A	0.2334
87	S	A	-0.8289
88	R	A	-1.7151
89	P	A	-1.1609
90	I	A	-0.7418
91	S	A	-0.8942
92	I	A	-0.8376
93	N	A	-1.7233
94	Y	A	-1.4577
95	R	A	-1.9889
96	T	A	0.0000
97	E	A	-2.1281
98	I	A	-0.7020
99	D	A	-2.5245
100	K	A	-2.4725
101	P	A	-1.3980
102	S	A	-1.0215