Project name: 9f5226ff9746524 [mutate: TW45C, KL35C, DW63C]

Chain sequence(s)	C: KKVVLGKKGDTVELTCTASQKKSIQFHWKNSNQIKILGNQGSFLTKGPSKLNDRADSRRSLWDQGNFPLIIKNLKIEDSDTYICEVEDQKEEVQLLVFGLTANSDTHLLQGQSLTLTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSGTWTCTVLQNQKKVEFKIDIVVL
Selected Chain(s)	C
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	KL35C,TW45C,DW63C
Energy difference between WT (input) and mutated protein (by FoldX)	0.132469 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 C chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:02:30)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:07)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:43)

• Minimal score value: -3.4484
• Maximal score value: 1.8338
• Average score: -1.1124
• Total score value: -196.8948

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	K	C	-2.6129
2	K	C	-2.6714
3	V	C	-1.6251
4	V	C	-0.5773
5	L	C	-0.4356
6	G	C	0.0000
7	K	C	-2.2818
8	K	C	-3.1958
9	G	C	-2.8787
10	D	C	-3.0436
11	T	C	-2.1809
12	V	C	-1.0134
13	E	C	-1.0152
14	L	C	0.0000
15	T	C	-0.5877
16	C	C	0.0000
17	T	C	-1.3151
18	A	C	0.0000
19	S	C	-2.2241
20	Q	C	-2.7610
21	K	C	-3.2798
22	K	C	-2.8793
23	S	C	-1.5174
24	I	C	-1.6638
25	Q	C	-2.1112
26	F	C	0.0000
27	H	C	-1.0006
28	W	C	0.0000
29	K	C	-0.9230
30	N	C	0.0000
31	S	C	-1.3296
32	N	C	-1.7404
33	Q	C	-1.4540
34	I	C	-0.3932
35	L	C	-0.1144	mutated: KL35C
36	I	C	0.0000
37	L	C	0.0000
38	G	C	0.0000
39	N	C	-0.4540
40	Q	C	-0.6086
41	G	C	-0.5848
42	S	C	-0.0166
43	F	C	1.4259
44	L	C	0.6366
45	W	C	0.7731	mutated: TW45C
46	K	C	-0.4574
47	G	C	0.0000
48	P	C	-0.6108
49	S	C	0.0000
50	K	C	-2.2777
51	L	C	0.0000
52	N	C	-2.2488
53	D	C	-2.7594
54	R	C	-2.3089
55	A	C	0.0000
56	D	C	-1.5959
57	S	C	-1.2932
58	R	C	-2.0811
59	R	C	-1.9041
60	S	C	-1.1150
61	L	C	-0.8945
62	W	C	0.0000
63	W	C	-0.5500	mutated: DW63C
64	Q	C	-2.0471
65	G	C	0.0000
66	N	C	-1.5400
67	F	C	0.0000
68	P	C	0.0000
69	L	C	0.0000
70	I	C	-0.9512
71	I	C	0.0000
72	K	C	-2.7803
73	N	C	-3.0783
74	L	C	0.0000
75	K	C	-2.5740
76	I	C	-1.6264
77	E	C	-1.8405
78	D	C	0.0000
79	S	C	-0.9011
80	D	C	-1.0609
81	T	C	-1.2161
82	Y	C	0.0000
83	I	C	-1.5547
84	C	C	0.0000
85	E	C	-2.6538
86	V	C	0.0000
87	E	C	-3.4096
88	D	C	-3.3267
89	Q	C	-3.1220
90	K	C	-3.4484
91	E	C	-2.6158
92	E	C	-2.8058
93	V	C	0.0000
94	Q	C	-1.5223
95	L	C	0.0000
96	L	C	0.0000
97	V	C	0.0000
98	F	C	0.0000
99	G	C	0.0000
100	L	C	0.0000
101	T	C	-0.6772
102	A	C	-1.1889
103	N	C	-1.7526
104	S	C	-1.8346
105	D	C	-2.3906
106	T	C	-1.7307
107	H	C	-0.8966
108	L	C	0.0000
109	L	C	0.7528
110	Q	C	-0.7099
111	G	C	-1.3403
112	Q	C	-1.3908
113	S	C	-1.0810
114	L	C	0.0000
115	T	C	-0.5399
116	L	C	0.0000
117	T	C	-1.1023
118	L	C	0.0000
119	E	C	-1.5831
120	S	C	-1.2317
121	P	C	0.0000
122	P	C	-0.6861
123	G	C	-0.7903
124	S	C	-0.6572
125	S	C	-0.8914
126	P	C	-1.1854
127	S	C	-1.1564
128	V	C	0.0000
129	Q	C	-1.7171
130	C	C	0.0000
131	R	C	-2.9681
132	S	C	0.0000
133	P	C	-2.2492
134	R	C	-2.9269
135	G	C	-2.4811
136	K	C	-2.9734
137	N	C	-2.4498
138	I	C	-1.3744
139	Q	C	-1.9045
140	G	C	-1.5328
141	G	C	-1.7693
142	K	C	-2.4006
143	T	C	-1.4702
144	L	C	0.0000
145	S	C	-0.5633
146	V	C	-0.5049
147	S	C	-0.9894
148	Q	C	-1.8123
149	L	C	0.0000
150	E	C	-0.4975
151	L	C	1.1663
152	Q	C	-0.6851
153	D	C	0.0000
154	S	C	-0.2265
155	G	C	-0.7261
156	T	C	-1.5557
157	W	C	0.0000
158	T	C	-1.8886
159	C	C	0.0000
160	T	C	-1.6338
161	V	C	0.0000
162	L	C	-1.7396
163	Q	C	-1.8809
164	N	C	-2.6437
165	Q	C	-2.8369
166	K	C	-2.8004
167	K	C	-2.8990
168	V	C	-1.7116
169	E	C	-2.2162
170	F	C	0.0000
171	K	C	-2.5053
172	I	C	-1.6225
173	D	C	-2.0309
174	I	C	0.0000
175	V	C	0.1834
176	V	C	0.0000
177	L	C	1.8338