Project name: steven zhao [mutate: LK81A]

Chain sequence(s)	A: GSSLDDFCNDSTAPQKVLLAFSITYTPVMIYALKVSRGRLLGLLHLLIFLNCAFTFGYMTFVHFESTNRVALTMGAVVALLWGVYSAIET; B: SNNNSSHIQLIYNLTLCELNGTDWLAQKFDWAVETFVIFPVLTHIVSYGALTTSHFLDTVGLATVSTAGYYHGRYVLSSIYAVCALAALICFVIR
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LK81A
Energy difference between WT (input) and mutated protein (by FoldX)	0.317412 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 all 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                                                       (00:01:15)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:49)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:56)

• Minimal score value: -2.8972
• Maximal score value: 3.4383
• Average score: 0.4437
• Total score value: 82.0862

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	-0.9377
2	S	A	-1.2230
3	S	A	-1.5528
4	L	A	0.0000
5	D	A	-1.8004
6	D	A	-2.3415
7	F	A	0.0000
8	C	A	-1.7135
9	N	A	-2.4013
10	D	A	-2.3984
11	S	A	-1.3539
12	T	A	-1.3838
13	A	A	-1.0920
14	P	A	-0.9053
15	Q	A	-1.2322
16	K	A	-1.3772
17	V	A	0.0000
18	L	A	1.0427
19	L	A	0.0000
20	A	A	0.0000
21	F	A	1.0839
22	S	A	0.0000
23	I	A	0.0000
24	T	A	0.0000
25	Y	A	0.5778
26	T	A	0.0000
27	P	A	0.0000
28	V	A	0.5353
29	M	A	0.5272
30	I	A	0.0000
31	Y	A	0.0000
32	A	A	0.3562
33	L	A	0.0000
34	K	A	0.0000
35	V	A	0.4185
36	S	A	0.0000
37	R	A	-1.7170
38	G	A	-1.1585
39	R	A	-1.8170
40	L	A	0.1934
41	L	A	1.8126
42	G	A	1.3353
43	L	A	2.7400
44	L	A	2.5180
45	H	A	0.0000
46	L	A	2.6300
47	L	A	2.4254
48	I	A	0.0000
49	F	A	1.7635
50	L	A	2.0259
51	N	A	1.3138
52	C	A	0.0000
53	A	A	1.2442
54	F	A	1.0381
55	T	A	0.0000
56	F	A	1.0697
57	G	A	0.9720
58	Y	A	0.9711
59	M	A	0.0000
60	T	A	0.7383
61	F	A	0.9635
62	V	A	0.0000
63	H	A	-1.0016
64	F	A	0.2528
65	E	A	-1.5228
66	S	A	-0.8449
67	T	A	-0.1682
68	N	A	-0.3048
69	R	A	-0.4580
70	V	A	1.5500
71	A	A	1.2748
72	L	A	2.2255
73	T	A	1.5313
74	M	A	2.0239
75	G	A	1.7687
76	A	A	1.7316
77	V	A	1.9487
78	V	A	1.8547
79	A	A	1.7916
80	L	A	1.9554
81	K	A	0.5205	mutated: LK81A
82	W	A	1.1816
83	G	A	1.9811
84	V	A	2.4121
85	Y	A	2.0134
86	S	A	1.5023
87	A	A	1.7867
88	I	A	2.3932
89	E	A	0.3505
90	T	A	-0.3020
1	S	B	-1.6977
2	N	B	-2.5921
3	N	B	-2.8972
4	N	B	-2.7175
5	S	B	-1.9981
6	S	B	-1.7002
7	H	B	-1.5677
8	I	B	-0.7749
9	Q	B	-0.7695
10	L	B	0.6957
11	I	B	0.8159
12	Y	B	0.0000
13	N	B	-0.0535
14	L	B	0.7874
15	T	B	0.0000
16	L	B	0.0000
17	C	B	0.0000
18	E	B	-0.7677
19	L	B	0.0000
20	N	B	-1.2108
21	G	B	-1.1685
22	T	B	-1.2459
23	D	B	-1.9431
24	W	B	-0.7772
25	L	B	0.0000
26	A	B	-1.6712
27	Q	B	-1.9180
28	K	B	-1.4734
29	F	B	0.0000
30	D	B	-2.1883
31	W	B	-0.3859
32	A	B	0.0000
33	V	B	0.0000
34	E	B	-0.8170
35	T	B	0.0605
36	F	B	0.4456
37	V	B	0.0000
38	I	B	1.1682
39	F	B	1.2550
40	P	B	0.0000
41	V	B	1.7982
42	L	B	2.4585
43	T	B	0.0000
44	H	B	1.8244
45	I	B	2.7370
46	V	B	2.1646
47	S	B	0.0000
48	Y	B	1.8656
49	G	B	0.7535
50	A	B	0.7251
51	L	B	0.9388
52	T	B	0.8531
53	T	B	0.8550
54	S	B	0.0000
55	H	B	0.0000
56	F	B	2.4591
57	L	B	1.9073
58	D	B	0.0000
59	T	B	1.9720
60	V	B	1.8256
61	G	B	0.9633
62	L	B	0.0000
63	A	B	0.9889
64	T	B	0.3434
65	V	B	0.5174
66	S	B	1.2584
67	T	B	0.8499
68	A	B	0.0000
69	G	B	0.0000
70	Y	B	2.1481
71	Y	B	1.7835
72	H	B	0.6252
73	G	B	0.6125
74	R	B	0.7289
75	Y	B	2.2111
76	V	B	2.0778
77	L	B	0.0000
78	S	B	0.0000
79	S	B	1.5752
80	I	B	1.7087
81	Y	B	0.0000
82	A	B	1.8655
83	V	B	2.5384
84	C	B	1.8278
85	A	B	2.1528
86	L	B	2.7854
87	A	B	2.1615
88	A	B	0.0000
89	L	B	3.4377
90	I	B	3.2759
91	C	B	2.6752
92	F	B	3.0966
93	V	B	3.4383
94	I	B	2.7337
95	R	B	0.3354