Project name: 1745641 [mutate: IA4A, VA97A]

Chain sequence(s)	A: MQTILQDYANVVDGSFFRHWKLFSGMEAKNLQRLYNGLVERECEDGQEYSLLDQRSKAHIDSIALSIYKHVTSHEFSLPSWVGLASDMLTGGTLRVVAGGLQVKTINNPHG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	VA97A,IA4A
Energy difference between WT (input) and mutated protein (by FoldX)	-0.53016 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:10)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:01:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:49)

• Minimal score value: -4.0712
• Maximal score value: 0.5241
• Average score: -1.0395
• Total score value: -115.3826

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	0.3916
2	Q	A	-0.8995
3	T	A	-0.9672
4	A	A	-0.3144	mutated: IA4A
5	L	A	0.0297
6	Q	A	-1.8629
7	D	A	-1.9958
8	Y	A	-0.4229
9	A	A	-1.1353
10	N	A	-1.6871
11	V	A	0.3958
12	V	A	-0.2404
13	D	A	-1.7673
14	G	A	-0.8732
15	S	A	-0.4797
16	F	A	0.1330
17	F	A	0.4201
18	R	A	-1.6357
19	H	A	-0.9567
20	W	A	-0.1396
21	K	A	-1.1801
22	L	A	0.4164
23	F	A	-0.1061
24	S	A	-0.6437
25	G	A	-0.6655
26	M	A	-0.9870
27	E	A	-2.4806
28	A	A	-1.8046
29	K	A	-2.9364
30	N	A	-2.3957
31	L	A	-1.5439
32	Q	A	-1.8917
33	R	A	-2.4422
34	L	A	-0.9799
35	Y	A	0.0000
36	N	A	-1.2172
37	G	A	-1.4400
38	L	A	-0.6297
39	V	A	-1.0276
40	E	A	-2.5849
41	R	A	-3.3169
42	E	A	-2.6285
43	C	A	-2.6102
44	E	A	-4.0712
45	D	A	-4.0701
46	G	A	-3.1278
47	Q	A	-2.7874
48	E	A	-2.4426
49	Y	A	-0.3665
50	S	A	-0.1110
51	L	A	0.3902
52	L	A	-0.5328
53	D	A	-1.6222
54	Q	A	-2.4890
55	R	A	-2.8425
56	S	A	-1.4904
57	K	A	-1.7730
58	A	A	-1.5522
59	H	A	-1.2702
60	I	A	-0.3217
61	D	A	-0.3499
62	S	A	-0.1903
63	I	A	0.0501
64	A	A	0.0000
65	L	A	0.0775
66	S	A	-0.4285
67	I	A	0.0000
68	Y	A	-0.3399
69	K	A	-1.8929
70	H	A	-1.7464
71	V	A	-0.7027
72	T	A	-1.0374
73	S	A	-1.5639
74	H	A	-1.8606
75	E	A	-1.7320
76	F	A	0.1106
77	S	A	-0.0827
78	L	A	0.4353
79	P	A	0.0613
80	S	A	-0.0534
81	W	A	0.4519
82	V	A	0.5241
83	G	A	-0.2818
84	L	A	-0.1958
85	A	A	0.0000
86	S	A	-0.0917
87	D	A	-1.0519
88	M	A	0.0000
89	L	A	0.3599
90	T	A	-0.3357
91	G	A	-1.0461
92	G	A	-1.0933
93	T	A	-1.2317
94	L	A	-1.2392
95	R	A	-2.0752
96	V	A	0.0000
97	A	A	-0.7975	mutated: VA97A
98	A	A	-0.8818
99	G	A	-0.4742
100	G	A	-0.3689
101	L	A	-0.0358
102	Q	A	-1.4831
103	V	A	-1.1840
104	K	A	-1.9521
105	T	A	-1.3901
106	I	A	-0.4978
107	N	A	-1.7259
108	N	A	-1.7441
109	P	A	-1.4523
110	H	A	-1.8370
111	G	A	-1.4218