Project name: cys-C

Chain sequence(s)	A: GPMDASVEEEGVRRALDDFAVGEYNKASNDMMYHHSRACCQVVRRARKQIVAGVNYFLDVELCCRTTCCTKTQLDNNCCPPFHDQQPHHLKRKAFCSFQQIYAVPWQGTMTLSKSTCQDA
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]                                                (00:00:06)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:06)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:06)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:06)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -3.5377
• Maximal score value: 2.2081
• Average score: -0.8039
• Total score value: -86.0161

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
12	G	A	-0.3427
13	P	A	-0.4015
14	M	A	-0.3425
15	D	A	-1.9841
16	A	A	-1.4169
17	S	A	-1.3947
18	V	A	-1.4526
19	E	A	-2.4206
20	E	A	-2.5376
21	E	A	-3.3061
22	G	A	-2.5450
23	V	A	0.0000
24	R	A	-3.5377
25	R	A	-3.4041
26	A	A	0.0000
27	L	A	-1.8032
28	D	A	-2.6073
29	F	A	-1.1974
30	A	A	0.0000
31	V	A	-0.7807
32	G	A	-1.1401
33	E	A	-1.1122
34	Y	A	-0.6888
35	N	A	0.0000
36	K	A	-2.1477
37	A	A	-1.1811
38	S	A	-1.0945
39	N	A	-1.3870
40	D	A	-0.6695
41	M	A	0.6243
42	Y	A	0.3795
43	H	A	-0.5931
44	S	A	0.0000
45	R	A	-1.2707
46	A	A	-0.4284
47	C	A	-0.3617
48	Q	A	-0.6592
49	V	A	0.4310
50	V	A	0.8370
51	R	A	-0.8248
52	A	A	0.0000
53	R	A	-1.5107
54	K	A	-0.4953
55	Q	A	0.4732
56	I	A	2.2081
57	V	A	1.6259
58	A	A	0.9072
59	G	A	0.0000
60	V	A	0.0000
61	N	A	0.3910
62	Y	A	0.0000
63	F	A	-0.8392
64	L	A	0.0000
65	D	A	-0.0997
66	V	A	0.0000
67	E	A	-0.5426
68	L	A	0.0000
69	C	A	0.0000
70	R	A	-1.2405
71	T	A	0.0000
72	T	A	-0.0414
73	C	A	-0.1927
74	T	A	0.0099
75	K	A	-0.6491
76	T	A	-0.6373
77	Q	A	-1.0381
80	L	A	0.1421
81	D	A	-1.7642
82	N	A	-1.6739
83	C	A	-0.9263
84	P	A	-0.9494
85	F	A	-0.6521
86	H	A	-1.7299
87	D	A	-2.4908
88	Q	A	-2.5142
89	P	A	-2.3591
90	H	A	-2.2821
91	L	A	-1.6184
92	K	A	-2.4277
93	R	A	-3.2103
94	K	A	-2.3712
95	A	A	-1.5307
96	F	A	-0.3055
97	C	A	0.0000
98	S	A	-0.4934
99	F	A	0.0000
100	Q	A	-1.0997
101	I	A	0.0000
102	Y	A	0.4680
103	A	A	0.0000
104	V	A	0.3537
105	P	A	-0.0704
106	W	A	0.3850
107	Q	A	-0.8539
108	G	A	-0.6892
109	T	A	-0.2386
110	M	A	-0.0215
111	T	A	0.0071
112	L	A	-0.3821
113	S	A	-0.9651
114	K	A	-1.9129
115	S	A	-1.0644
116	T	A	-0.6144
117	C	A	-0.4412
118	Q	A	-1.8216
119	D	A	-2.2814
120	A	A	-1.1834