Project name: 6d6688d0a5fe10d [mutate: MS1A, IR6A, VK8A]

Chain sequence(s)	A: MMKKKIRVEPGEVYFELDELSEENIRETLEEGVRLMGEENPLRITVQAVIPSRTVNRKESFEVLVRTKEEQEESIEELVKKLMEVKEKWKDEPEIIVEIRIEKVE
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	MS1A,VK8A,IR6A
Energy difference between WT (input) and mutated protein (by FoldX)	0.620037 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 minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:17)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:43)

• Minimal score value: -4.5113
• Maximal score value: 0.0
• Average score: -1.8819
• Total score value: -197.5996

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
1	S	A	-0.3181	mutated: MS1A
2	M	A	-0.5830
3	K	A	-1.8747
4	K	A	-3.2314
5	K	A	-3.4524
6	R	A	-4.0288	mutated: IR6A
7	R	A	-4.4312
8	K	A	-4.0459	mutated: VK8A
9	E	A	-3.5796
10	P	A	-1.9721
11	G	A	-2.0664
12	E	A	-3.0828
13	V	A	0.0000
14	Y	A	0.0000
15	F	A	0.0000
16	E	A	-2.6734
17	L	A	0.0000
18	D	A	-2.3169
19	E	A	-2.7836
20	L	A	0.0000
21	S	A	-2.1445
22	E	A	-2.7465
23	E	A	-3.1898
24	N	A	-2.9499
25	I	A	0.0000
26	R	A	-3.1887
27	E	A	-3.4693
28	T	A	0.0000
29	L	A	0.0000
30	E	A	-3.0580
31	E	A	-2.6020
32	G	A	0.0000
33	V	A	0.0000
34	R	A	-2.8546
35	L	A	-1.5229
36	M	A	0.0000
37	G	A	-2.2787
38	E	A	-3.9237
39	E	A	-3.4730
40	N	A	-2.7416
41	P	A	-2.3648
42	L	A	0.0000
43	R	A	-1.7703
44	I	A	0.0000
45	T	A	-1.5269
46	V	A	0.0000
47	Q	A	-1.3920
48	A	A	0.0000
49	V	A	-1.6396
50	I	A	0.0000
51	P	A	-1.3968
52	S	A	-1.6379
53	R	A	-2.0709
54	T	A	-1.2895
55	V	A	-1.4937
56	N	A	-2.7238
57	R	A	-3.3122
58	K	A	-3.2133
59	E	A	-2.1438
60	S	A	-1.4148
61	F	A	-0.9834
62	E	A	-1.7646
63	V	A	-0.4896
64	L	A	-0.1415
65	V	A	0.0000
66	R	A	-2.9229
67	T	A	-3.2731
68	K	A	-4.0823
69	E	A	-4.0977
70	E	A	-3.2785
71	Q	A	0.0000
72	E	A	-4.4389
73	E	A	-4.1486
74	S	A	0.0000
75	I	A	0.0000
76	E	A	-3.1612
77	E	A	-3.2318
78	L	A	0.0000
79	V	A	0.0000
80	K	A	-3.0810
81	K	A	-2.5201
82	L	A	0.0000
83	M	A	-2.9001
84	E	A	-3.8169
85	V	A	0.0000
86	K	A	-3.9601
87	E	A	-4.5113
88	K	A	-4.1157
89	W	A	0.0000
90	K	A	-4.4400
91	D	A	-3.6239
92	E	A	-2.6599
93	P	A	-1.6534
94	E	A	-2.0114
95	I	A	0.0000
96	I	A	0.0000
97	V	A	0.0000
98	E	A	-1.4275
99	I	A	0.0000
100	R	A	-2.6443
101	I	A	0.0000
102	E	A	-2.5290
103	K	A	-1.9543
104	V	A	-1.7026
105	E	A	-2.0602