Project name: query_structure

Chain sequence(s)	A: GSMTEETHPDDDSYIVRVKAVVMTRDDSSGGWFPQEGGGISRVGVCKVMHPEGNGRSGFLIHGERQKDKLVVLECYVRKDLVYTKANPTFHHWKVDNRKFGLTFQSPADARAFDRGVRKAIEDLIE
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                                          (00:01:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:25)

• Minimal score value: -3.6413
• Maximal score value: 1.3743
• Average score: -1.1334
• Total score value: -142.8067

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	G	A	-1.1235
2	S	A	-0.5202
3	M	A	0.1183
4	T	A	-0.9151
5	E	A	-2.5585
6	E	A	-2.9611
7	T	A	-2.3153
8	H	A	-1.8805
9	P	A	-2.1480
10	D	A	-3.1993
11	D	A	-2.2415
12	D	A	-2.4891
13	S	A	-1.0655
14	Y	A	-0.1436
15	I	A	1.1491
16	V	A	0.5933
17	R	A	-0.3922
18	V	A	0.0000
19	K	A	-1.7793
20	A	A	0.0000
21	V	A	0.0000
22	V	A	0.0000
23	M	A	-0.2386
24	T	A	0.0000
25	R	A	-2.0627
26	D	A	-2.5333
27	D	A	-3.0840
28	S	A	-1.8540
29	S	A	-1.2498
30	G	A	-0.8895
31	G	A	-0.6654
32	W	A	-0.2175
33	F	A	0.0411
34	P	A	-0.7228
35	Q	A	-1.5169
36	E	A	-1.1655
37	G	A	-1.3401
38	G	A	-0.9074
39	G	A	-1.0215
40	I	A	-1.2010
41	S	A	0.0000
42	R	A	-2.4074
43	V	A	0.0000
44	G	A	0.0000
45	V	A	0.0000
46	C	A	0.0000
47	K	A	-0.3370
48	V	A	-0.1960
49	M	A	-1.1018
50	H	A	-1.7339
51	P	A	-1.5782
52	E	A	-2.7663
53	G	A	-2.4875
54	N	A	-2.7601
55	G	A	-2.2261
56	R	A	-3.0866
57	S	A	-2.0409
58	G	A	0.0000
59	F	A	0.0000
60	L	A	0.0000
61	I	A	0.0000
62	H	A	0.0000
63	G	A	0.0000
64	E	A	0.0000
65	R	A	-2.2407
66	Q	A	-3.2362
67	K	A	-3.5065
68	D	A	-3.2608
69	K	A	-2.1454
70	L	A	-0.2536
71	V	A	0.6598
72	V	A	-0.3168
73	L	A	0.0000
74	E	A	-1.1285
75	C	A	0.0000
76	Y	A	0.1626
77	V	A	0.0000
78	R	A	-2.7213
79	K	A	-2.6176
80	D	A	-1.1298
81	L	A	0.3872
82	V	A	1.3743
83	Y	A	0.4700
84	T	A	-0.2871
85	K	A	-1.1655
86	A	A	-0.9571
87	N	A	-1.5665
88	P	A	-1.2636
89	T	A	-1.0343
90	F	A	-0.6528
91	H	A	0.0000
92	H	A	0.0000
93	W	A	0.0000
94	K	A	-1.9148
95	V	A	-1.3350
96	D	A	-2.7880
97	N	A	-3.2160
98	R	A	-3.6413
99	K	A	-2.7804
100	F	A	-1.4817
101	G	A	0.0000
102	L	A	0.0000
103	T	A	-0.3443
104	F	A	0.0000
105	Q	A	-0.9556
106	S	A	-0.9564
107	P	A	-0.9869
108	A	A	-0.9085
109	D	A	0.0000
110	A	A	-1.5642
111	R	A	-2.4513
112	A	A	-1.8682
113	F	A	0.0000
114	D	A	0.0000
115	R	A	-3.1658
116	G	A	-1.9997
117	V	A	0.0000
118	R	A	-3.4043
119	K	A	-3.0960
120	A	A	0.0000
121	I	A	-1.5875
122	E	A	-3.2057
123	D	A	-3.1776
124	L	A	0.0000
125	I	A	-0.4042
126	E	A	-1.9204