Project name: DR_2J_PEP [mutate: VN3B, VQ7B, VT9B, VP12B, LQ13B, VN14B, RK15B, RK17B] [mutate: AQ5B]

Chain sequence(s)	A: SSPSEGLCPPGHHISEDGRDCISCKYGQDYSTHWNDLLFCLRCTRCDSGEVELSPCTTTRNTVCQCEEGTFREEDSPEMCRKCRTGCPRGMVKVGDCTPWSDIECVHK; B: WCNYAYQRTRGPQNKYKRC
Selected Chain(s)	A,B
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	No
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No
Mutated residues	AQ5B
Energy difference between WT (input) and mutated protein (by FoldX)	7.09829 kcal/mol CAUTION: Your mutation/s can destabilize the protein structure

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 all 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                                                       (00:00:52)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:57)

• Minimal score value: -3.7981
• Maximal score value: 0.9521
• Average score: -1.2554
• Total score value: -159.4345

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
21	S	A	-0.8938
22	S	A	-1.2338
23	P	A	-1.3927
24	S	A	-1.2424
25	E	A	-2.1265
26	G	A	-1.6864
27	L	A	-1.0382
28	C	A	0.0000
29	P	A	-0.2309
30	P	A	-0.3267
31	G	A	0.0000
32	H	A	-0.4458
33	H	A	-0.2256
34	I	A	-1.1863
35	S	A	0.0000
36	E	A	-2.9158
37	D	A	-3.5799
38	G	A	-3.0285
39	R	A	-3.7445
40	D	A	-3.1676
41	C	A	0.0000
42	I	A	-0.2023
43	S	A	-0.1301
44	C	A	0.0000
45	K	A	-1.5470
46	Y	A	-0.1779
47	G	A	-1.1261
48	Q	A	-1.9094
49	D	A	-1.4605
50	Y	A	0.0000
51	S	A	-0.6238
52	T	A	-0.6631
53	H	A	-0.7830
54	W	A	-0.1936
55	N	A	0.0000
56	D	A	-1.4863
57	L	A	-0.0646
58	L	A	0.1850
59	F	A	-0.0015
60	C	A	0.0000
61	L	A	-0.2714
62	R	A	-1.0741
63	C	A	0.0000
64	T	A	-1.6956
65	R	A	-2.6337
66	C	A	0.0000
67	D	A	-2.5669
68	S	A	-1.3154
69	G	A	-1.5971
70	E	A	-1.7098
71	V	A	-0.8454
72	E	A	-0.6431
73	L	A	0.6805
74	S	A	-0.0921
75	P	A	-0.5423
76	C	A	0.0000
77	T	A	-0.5579
78	T	A	-0.7450
79	T	A	-0.8757
80	R	A	-1.0535
81	N	A	0.0000
82	T	A	0.0000
83	V	A	0.0000
84	C	A	0.0000
85	Q	A	-0.9357
86	C	A	0.0000
87	E	A	-3.1847
88	E	A	-2.9094
89	G	A	-2.6848
90	T	A	0.0000
91	F	A	0.0000
92	R	A	0.0000
93	E	A	-2.6812
94	E	A	-3.7981
95	D	A	-3.0857
96	S	A	-2.3959
97	P	A	-2.5518
98	E	A	-2.4938
99	M	A	-0.5166
100	C	A	-1.5044
101	R	A	-2.9030
102	K	A	-3.4846
103	C	A	-2.8832
104	R	A	-3.2637
105	T	A	-2.4105
106	G	A	-1.4539
107	C	A	-1.3242
108	P	A	-1.3538
109	R	A	-2.4775
110	G	A	-1.7720
111	M	A	-1.4594
112	V	A	-1.1176
113	K	A	-2.3260
114	V	A	-1.0915
115	G	A	-1.7254
116	D	A	-2.7494
117	C	A	-2.0205
118	T	A	-1.3062
119	P	A	-1.6186
120	W	A	-0.8871
121	S	A	-1.3469
122	D	A	-2.0580
123	I	A	-2.5205
124	E	A	-2.6643
125	C	A	-1.4911
126	V	A	-0.5850
127	H	A	-1.7212
128	K	A	-2.1184
1	W	B	0.9521
2	C	B	0.0155
3	N	B	-1.2178
4	Y	B	-1.2203
5	Q	B	0.0000	mutated: AQ5B
6	Y	B	-1.6748
7	Q	B	0.0000
8	R	B	-1.7729
9	T	B	0.0000
10	R	B	-1.4935
11	G	B	-1.1352
12	P	B	-1.7997
13	Q	B	-2.2109
14	N	B	-2.5231
15	K	B	-2.3466
16	Y	B	0.0000
17	K	B	-2.2105
18	R	B	-1.7595
19	C	B	0.0264