Project name: 123 [mutate: LR98A]

Chain sequence(s)	A: GQVRQRYLYTDDAQQTEAHLEIREDGTVGGAADQSPESLLQLKALKPGVIQILGVKTSRFLCQRPDGALYGSLHFDPEACSFRELLLEDGYNVYQSEAHGLPLHLPGNKSPHRDPAPRGPARFLPLPG
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LR98A
Energy difference between WT (input) and mutated protein (by FoldX)	0.762463 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:08)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:08)
[INFO]       FoldX:    Building mutant model                                                       (00:02:07)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:02:15)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:06)

• Minimal score value: -3.9765
• Maximal score value: 1.2429
• Average score: -1.2637
• Total score value: -161.7592

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
14	G	A	-1.2039
15	Q	A	-1.3363
16	V	A	-0.9769
17	R	A	-2.5737
18	Q	A	-2.0363
19	R	A	-1.5034
20	Y	A	-0.5191
21	L	A	0.0000
22	Y	A	-0.8232
23	T	A	0.0000
24	D	A	-2.4640
25	D	A	-3.2596
26	A	A	-2.9487
27	Q	A	-3.1922
28	Q	A	-2.7948
29	T	A	-2.3700
30	E	A	-3.3568
31	A	A	-2.4369
32	H	A	-1.5164
33	L	A	0.0000
34	E	A	-1.5283
35	I	A	0.0000
36	R	A	-3.7265
37	E	A	-3.9765
38	D	A	-3.3430
39	G	A	0.0000
40	T	A	-1.6740
41	V	A	0.0000
42	G	A	-0.8763
43	G	A	-1.4381
44	A	A	-1.3991
45	A	A	-1.5276
46	D	A	-2.6316
47	Q	A	-1.9597
48	S	A	-1.3258
49	P	A	-0.9339
50	E	A	-1.5248
51	S	A	0.0000
52	L	A	-0.6508
53	L	A	0.0000
54	Q	A	-0.8860
55	L	A	-1.0627
56	K	A	-1.0177
57	A	A	-0.8506
58	L	A	-0.5530
59	K	A	-1.8342
60	P	A	-1.3479
61	G	A	-1.9498
62	V	A	-1.6563
63	I	A	-0.7537
64	Q	A	0.0000
65	I	A	0.0000
66	L	A	0.3121
67	G	A	0.0000
68	V	A	-0.1371
69	K	A	-1.6564
70	T	A	-1.6309
71	S	A	-0.4674
72	R	A	-0.4192
73	F	A	0.7009
74	L	A	0.0000
75	C	A	0.0000
76	Q	A	0.0000
77	R	A	-2.4528
78	P	A	-2.2634
79	D	A	-2.4371
80	G	A	-1.6400
81	A	A	-1.1873
82	L	A	0.0000
83	Y	A	-0.5968
84	G	A	0.0000
85	S	A	0.2490
86	L	A	1.2429
87	H	A	0.2701
88	F	A	0.7278
89	D	A	-0.9082
90	P	A	-1.2532
91	E	A	-2.6919
92	A	A	-1.8632
93	C	A	0.0000
94	S	A	0.0000
95	F	A	0.0000
96	R	A	-3.4037
97	E	A	-2.4090
98	R	A	-2.2190	mutated: LR98A
99	L	A	-0.2948
100	L	A	-1.1341
101	E	A	-2.4726
102	D	A	-2.4807
103	G	A	-1.3749
104	Y	A	-0.8854
105	N	A	0.0000
106	V	A	0.0000
107	Y	A	0.0000
108	Q	A	-2.2347
109	S	A	0.0000
110	E	A	-3.2459
111	A	A	-2.2951
112	H	A	-1.9804
113	G	A	-1.7260
114	L	A	-1.4600
115	P	A	-1.1872
116	L	A	0.0000
117	H	A	-0.6932
118	L	A	-0.5263
119	P	A	-0.9131
120	G	A	-1.5389
121	N	A	-1.8668
122	K	A	-3.2438
123	S	A	-2.2520
124	P	A	-2.5332
125	H	A	-2.8147
126	R	A	-3.6343
127	D	A	-3.6585
128	P	A	-2.2348
129	A	A	-1.1687
130	P	A	-1.3225
131	R	A	-1.9982
132	G	A	-1.4347
133	P	A	-1.0808
134	A	A	0.0000
135	R	A	-1.7034
136	F	A	0.0000
137	L	A	0.0334
138	P	A	-0.0731
139	L	A	-0.0285
140	P	A	-0.9861
141	G	A	-1.4413