Project name: Mb5-11_I18L_I104L_LRLDLL_NegativeControl_CoreCharge

Chain sequence(s)	A: MQANSGSLEVVEASPTSLQLSWDAFHRYHNGFTHPVRYYRRTYGETGGNSPVQEFTVPGSKSTATLSGLKPGVDYTDTVYAVTWYPRYGYGESGPLSLNYRTELDKPSQ
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                                          (00:00:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:56)

• Minimal score value: -2.7107
• Maximal score value: 1.4911
• Average score: -0.7115
• Total score value: -77.556

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	0.4206
2	Q	A	-0.8242
3	A	A	-0.9268
4	N	A	-1.4648
5	S	A	-1.1467
6	G	A	0.0000
7	S	A	-1.2007
8	L	A	0.0000
9	E	A	-1.8215
10	V	A	-0.7543
11	V	A	0.2948
12	E	A	-1.3563
13	A	A	-1.1921
14	S	A	-1.4868
15	P	A	-1.7325
16	T	A	-1.1579
17	S	A	-1.2082
18	L	A	0.0000
19	Q	A	-1.0478
20	L	A	0.0000
21	S	A	-1.0761
22	W	A	0.0000
23	D	A	-2.1957
24	A	A	-1.4292
25	F	A	0.0000
26	H	A	-0.9338
27	R	A	0.0000
28	Y	A	0.9718
29	H	A	0.2554
30	N	A	-0.5927
31	G	A	0.1056
32	F	A	1.4911
33	T	A	0.7608
34	H	A	0.0458
35	P	A	-0.4051
36	V	A	-1.0243
37	R	A	-1.4193
38	Y	A	-0.9320
39	Y	A	0.0000
40	R	A	-0.9031
41	R	A	0.0000
42	T	A	-0.6766
43	Y	A	-0.3475
44	G	A	-0.6295
45	E	A	-1.3592
46	T	A	-1.1046
47	G	A	-1.1554
48	G	A	-1.2442
49	N	A	-1.4998
50	S	A	-0.8924
51	P	A	-0.3981
52	V	A	0.3093
53	Q	A	-1.2043
54	E	A	-1.8271
55	F	A	-0.7467
56	T	A	-0.2677
57	V	A	0.0000
58	P	A	-1.0644
59	G	A	-1.3232
60	S	A	-1.3754
61	K	A	-1.9748
62	S	A	-1.3098
63	T	A	-0.9334
64	A	A	-0.3150
65	T	A	-0.4331
66	L	A	0.0000
67	S	A	-0.8123
68	G	A	-0.9920
69	L	A	0.0000
70	K	A	-2.3826
71	P	A	-1.9364
72	G	A	-1.1563
73	V	A	-1.1323
74	D	A	-2.0166
75	Y	A	0.0000
76	T	A	-0.7018
77	D	A	0.0000
78	T	A	0.0000
79	V	A	0.0000
80	Y	A	-0.3579
81	A	A	0.0000
82	V	A	0.0000
83	T	A	0.0000
84	W	A	0.5175
85	Y	A	0.0000
86	P	A	-0.4563
87	R	A	-1.1010
88	Y	A	0.7155
89	G	A	0.7061
90	Y	A	1.0831
91	G	A	0.2658
92	E	A	-0.8439
93	S	A	0.0000
94	G	A	-0.7855
95	P	A	-0.4740
96	L	A	-0.2317
97	S	A	-0.4865
98	L	A	-0.5879
99	N	A	-1.6425
100	Y	A	-1.4413
101	R	A	-2.3640
102	T	A	0.0000
103	E	A	-1.9188
104	L	A	-1.0001
105	D	A	-2.5716
106	K	A	-2.7107
107	P	A	-1.7855
108	S	A	-1.6362
109	Q	A	-1.6594