Project name: 1JSF [mutate: AT9A]

Chain sequence(s)	A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	AT9A
Energy difference between WT (input) and mutated protein (by FoldX)	0.837775 kcal/mol

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]       FoldX:    Building mutant model                                                       (00:00:39)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:45)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:22)

• Minimal score value: -2.4095
• Maximal score value: 1.8724
• Average score: -0.4067
• Total score value: -52.87

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	K	A	-1.1548
2	V	A	1.4477
3	F	A	0.0000
4	E	A	-1.8965
5	R	A	-0.7364
6	C	A	-0.1095
7	E	A	-0.6361
8	L	A	0.0000
9	T	A	0.0000	mutated: AT9A
10	R	A	-1.8441
11	T	A	0.0000
12	L	A	0.0000
13	K	A	-1.3058
14	R	A	-1.9426
15	L	A	0.0168
16	G	A	-0.2844
17	M	A	0.0000
18	D	A	-1.1779
19	G	A	-0.6619
20	Y	A	-0.1729
21	R	A	-1.8864
22	G	A	-0.8640
23	I	A	0.0000
24	S	A	-0.1470
25	L	A	0.0000
26	A	A	0.0000
27	N	A	-0.2403
28	W	A	0.0000
29	M	A	0.0000
30	C	A	0.0000
31	L	A	0.0000
32	A	A	0.0000
33	K	A	-0.7022
34	W	A	0.2700
35	E	A	-0.2800
36	S	A	-0.1563
37	G	A	-0.4379
38	Y	A	0.0000
39	N	A	-0.1206
40	T	A	0.0000
41	R	A	-1.8424
42	A	A	-0.3408
43	T	A	-0.2100
44	N	A	-0.5498
45	Y	A	1.0985
46	N	A	-0.1440
47	A	A	-0.1007
48	G	A	-0.7333
49	D	A	-1.9157
50	R	A	-2.1009
51	S	A	0.0000
52	T	A	0.1334
53	D	A	-0.2669
54	Y	A	0.0000
55	G	A	0.0000
56	I	A	0.0000
57	F	A	0.0000
58	Q	A	-0.1514
59	I	A	0.0000
60	N	A	-0.2313
61	S	A	0.0000
62	R	A	-0.0035
63	Y	A	1.4764
64	W	A	0.3644
65	C	A	0.0000
66	N	A	-0.8110
67	D	A	-0.5716
68	G	A	-0.8449
69	K	A	-1.7860
70	T	A	0.0000
71	P	A	-0.2656
72	G	A	-0.4948
73	A	A	0.2346
74	V	A	1.8724
75	N	A	0.1304
76	A	A	0.0032
77	C	A	-0.0825
78	H	A	-0.9201
79	L	A	0.0590
80	S	A	-0.1905
81	C	A	0.0000
82	S	A	-0.2115
83	A	A	-0.0317
84	L	A	0.0000
85	L	A	0.1246
86	Q	A	-0.9058
87	D	A	-2.1382
88	N	A	-1.6027
89	I	A	0.0000
90	A	A	-0.1045
91	D	A	-0.7290
92	A	A	0.0000
93	V	A	0.0000
94	A	A	0.0585
95	C	A	0.0000
96	A	A	0.0000
97	K	A	-0.4815
98	R	A	-1.1359
99	V	A	0.0000
100	V	A	0.0000
101	R	A	-1.9962
102	D	A	-1.2643
103	P	A	-0.5313
104	Q	A	-0.6977
105	G	A	-0.1776
106	I	A	0.0000
107	R	A	-1.5729
108	A	A	-0.2672
109	W	A	0.0000
110	V	A	1.7745
111	A	A	0.3568
112	W	A	-0.1563
113	R	A	-1.7825
114	N	A	-1.7514
115	R	A	-1.2958
116	C	A	0.0000
117	Q	A	-0.7873
118	N	A	-1.6888
119	R	A	-2.4095
120	D	A	-2.0957
121	V	A	-0.4862
122	R	A	-2.0307
123	Q	A	-1.5054
124	Y	A	-0.0213
125	V	A	0.0375
126	Q	A	-1.2237
127	G	A	-0.6859
128	C	A	0.0000
129	G	A	-0.2620
130	V	A	1.0171