Project name: case_study_7XAD

Chain sequence(s)	C: NLLTSYEGSFKIQLILAKLELAKAPSQPLSQRNEELKRVEQRQDRLFDLLDQMDVEVNNSIGDASERATYKAKLREWKKTIQSDIKRPLQSLVDSG
Selected Chain(s)	C
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:14)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:14)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with C chain(s) selected             (00:00:14)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:10)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:11)

• Minimal score value: -3.7584
• Maximal score value: 1.8041
• Average score: -1.314
• Total score value: -126.1463

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
4	N	C	-0.7266
5	L	C	0.4038
6	L	C	0.0000
7	T	C	-0.4309
8	S	C	-0.3213
9	Y	C	-0.3506
10	E	C	-0.8003
11	G	C	-0.7000
12	S	C	-0.4437
13	F	C	0.0000
14	K	C	-0.4209
15	I	C	1.4208
16	Q	C	0.4605
17	L	C	0.0000
18	I	C	1.8041
19	L	C	1.5030
20	A	C	0.0000
21	K	C	0.0383
22	L	C	1.2040
23	E	C	0.0000
24	L	C	0.0000
25	A	C	-0.3412
26	K	C	-1.3343
27	A	C	0.0000
28	P	C	-0.6752
29	S	C	-0.8010
30	Q	C	-1.0504
31	P	C	-0.5074
32	L	C	0.0607
33	S	C	-0.9785
34	Q	C	-1.9547
35	R	C	-2.4104
36	N	C	-2.5493
37	E	C	-3.5726
38	E	C	0.0000
39	L	C	-2.3768
40	K	C	-3.5879
41	R	C	-3.3100
42	V	C	0.0000
43	E	C	-3.7386
44	Q	C	-3.5683
45	R	C	-2.9662
46	Q	C	0.0000
47	D	C	-3.5906
48	R	C	-3.3886
49	L	C	0.0000
50	F	C	-2.2735
51	D	C	-3.3186
52	L	C	0.0000
53	L	C	0.0000
54	D	C	-2.7257
55	Q	C	-1.6274
56	M	C	0.0000
57	D	C	-1.7356
58	V	C	-0.3584
59	E	C	-0.6179
60	V	C	0.0000
61	N	C	-2.3789
62	N	C	-1.4069
63	S	C	-0.5544
64	I	C	0.3655
65	G	C	-1.6905
66	D	C	-2.9839
67	A	C	-2.5885
68	S	C	-2.3103
69	E	C	-3.4296
70	R	C	-3.5216
71	A	C	-1.8916
72	T	C	-1.7284
73	Y	C	-1.8696
74	K	C	-2.2190
75	A	C	-2.1089
76	K	C	-2.2075
77	L	C	0.0000
78	R	C	-3.6887
79	E	C	-3.7584
80	W	C	-2.7406
81	K	C	-3.2426
82	K	C	-3.5413
83	T	C	-2.3765
84	I	C	0.0000
85	Q	C	-2.8260
86	S	C	-2.2003
87	D	C	-1.9930
88	I	C	0.0000
89	K	C	-3.1520
90	R	C	-3.1802
91	P	C	-1.8109
92	L	C	0.0000
93	Q	C	-1.9245
94	S	C	-1.3176
95	L	C	-0.3353
96	V	C	0.0244
97	D	C	-1.4556
98	S	C	-0.8778
99	G	C	-0.5671