Project name: ac974c6aaeaa7ea [mutate: KR109A]

Chain sequence(s)	A: MPSACANGWIQYDKHCYLDTNIKMSTDNAVYQCRKLRARLPRPDTRHLRVLFSIFYKDYWVSLKKTNDKWLDINNDKDIDISKLTNFKQLNSTTDSEACYIYKSGKLVKTVCKSTQSVLCVKRFYK
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	Used: no changes made
Dynamic mode	No
Automated mutations	No
Mutated residues	KR109A
Energy difference between WT (input) and mutated protein (by FoldX)	0.102536 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]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       FoldX:    Building mutant model                                                       (00:04:20)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:35)

• Minimal score value: -3.9695
• Maximal score value: 1.6096
• Average score: -1.0563
• Total score value: -133.0965

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	M	A	0.8793
2	P	A	0.1633
3	S	A	-0.1407
4	A	A	-0.6009
5	C	A	0.0000
6	A	A	-0.4474
7	N	A	-1.3185
8	G	A	-0.9380
9	W	A	-0.3630
10	I	A	0.1448
11	Q	A	-1.3915
12	Y	A	-0.8761
13	D	A	-1.8949
14	K	A	-2.5551
15	H	A	-1.8901
16	C	A	0.0000
17	Y	A	0.0000
18	L	A	-0.1582
19	D	A	-0.1174
20	T	A	-0.4089
21	N	A	-0.8271
22	I	A	0.2553
23	K	A	-1.3065
24	M	A	-1.3831
25	S	A	-1.6270
26	T	A	0.0000
27	D	A	-2.1787
28	N	A	-2.0554
29	A	A	0.0000
30	V	A	0.0000
31	Y	A	-0.9767
32	Q	A	-1.2820
33	C	A	0.0000
34	R	A	-2.8194
35	K	A	-2.6115
36	L	A	-1.8170
37	R	A	-3.0859
38	A	A	0.0000
39	R	A	-2.4112
40	L	A	0.0000
41	P	A	0.0000
42	R	A	-1.2188
43	P	A	0.0000
44	D	A	-1.6121
45	T	A	-1.5332
46	R	A	-2.3277
47	H	A	0.0000
48	L	A	0.0000
49	R	A	-2.0067
50	V	A	-0.1483
51	L	A	0.0000
52	F	A	0.7959
53	S	A	0.7293
54	I	A	1.2840
55	F	A	1.3249
56	Y	A	1.6096
57	K	A	0.0621
58	D	A	-0.8210
59	Y	A	0.0000
60	W	A	0.0000
61	V	A	0.0000
62	S	A	0.0000
63	L	A	0.0000
64	K	A	-1.4947
65	K	A	-2.5324
66	T	A	-2.7171
67	N	A	-3.2667
68	D	A	-3.3641
69	K	A	-3.6649
70	W	A	-2.8507
71	L	A	-2.6472
72	D	A	0.0000
73	I	A	0.0000
74	N	A	-1.9840
75	N	A	-2.6937
76	D	A	-3.4295
77	K	A	-3.9695
78	D	A	-3.7343
79	I	A	-2.7298
80	D	A	-2.8656
81	I	A	0.0000
82	S	A	-1.9114
83	K	A	-2.2354
84	L	A	0.0000
85	T	A	-1.0915
86	N	A	-1.5652
87	F	A	-1.8462
88	K	A	-2.6164
89	Q	A	-2.6686
90	L	A	0.0000
91	N	A	-2.2487
92	S	A	-1.6957
93	T	A	-1.7466
94	T	A	-1.2060
95	D	A	-1.9520
96	S	A	-2.4720
97	E	A	-2.8681
98	A	A	0.0000
99	C	A	0.0000
100	Y	A	0.0000
101	I	A	0.0000
102	Y	A	0.0000
103	K	A	-1.8490
104	S	A	-1.3322
105	G	A	-1.5599
106	K	A	-2.1067
107	L	A	0.0000
108	V	A	-1.3380
109	R	A	-1.7737	mutated: KR109A
110	T	A	-0.3603
111	V	A	0.5991
112	C	A	-0.7898
113	K	A	-1.5736
114	S	A	-0.5596
115	T	A	-0.7748
116	Q	A	-0.7966
117	S	A	0.0000
118	V	A	0.0000
119	L	A	0.0000
120	C	A	0.0000
121	V	A	0.0000
122	K	A	-1.9621
123	R	A	-2.5917
124	F	A	-1.1193
125	Y	A	-0.0584
126	K	A	-1.1804