Project name: 1REX [mutate: DG87A]

Chain sequence(s)	A: KVFERCELARTLKRLGMDGYRGISLANWMCLAKWESGYNTRATNYNAGDRSTDYGIFQINSRYWCNDGKTPGAVNACHLSCSALLQDNIADAVACAKRVVRDPQGIRAWVAWRNRCQNRDVRQYVQGCGV
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	DG87A
Energy difference between WT (input) and mutated protein (by FoldX)	0.0412016 kcal/mol

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:00:25)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:27)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:00:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:00:54)

• Minimal score value: -4.2933
• Maximal score value: 1.516
• Average score: -1.0233
• Total score value: -133.0263

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	A	-1.9989
2	V	A	-0.0862
3	F	A	0.0000
4	E	A	-2.1402
5	R	A	-1.8508
6	C	A	-1.5052
7	E	A	-1.8595
8	L	A	0.0000
9	A	A	0.0000
10	R	A	-2.2254
11	T	A	-1.6908
12	L	A	0.0000
13	K	A	-2.3935
14	R	A	-2.5707
15	L	A	-1.2856
16	G	A	-1.4544
17	M	A	0.0000
18	D	A	-2.2105
19	G	A	-1.7756
20	Y	A	-1.7429
21	R	A	-2.6559
22	G	A	-1.6572
23	I	A	0.0000
24	S	A	-1.2968
25	L	A	0.0000
26	A	A	-1.2095
27	N	A	-1.1581
28	W	A	0.0000
29	M	A	0.0000
30	C	A	0.0000
31	L	A	0.0000
32	A	A	0.0000
33	K	A	-1.0265
34	W	A	-0.5185
35	E	A	-0.2325
36	S	A	-0.7206
37	G	A	-0.5965
38	Y	A	0.0000
39	N	A	-1.1355
40	T	A	0.0000
41	R	A	-2.2917
42	A	A	-1.3786
43	T	A	-1.0140
44	N	A	-0.8721
45	Y	A	-0.2513
46	N	A	-1.3075
47	A	A	-1.2577
48	G	A	-1.6784
49	D	A	-2.6852
50	R	A	-2.8774
51	S	A	0.0000
52	T	A	0.0000
53	D	A	-0.6717
54	Y	A	0.0000
55	G	A	0.0000
56	I	A	0.0000
57	F	A	0.0000
58	Q	A	0.0000
59	I	A	0.0000
60	N	A	-0.4655
61	S	A	0.0000
62	R	A	-0.6388
63	Y	A	1.1023
64	W	A	0.2327
65	C	A	0.0000
66	N	A	-1.0909
67	D	A	-1.4473
68	G	A	-1.5786
69	K	A	-2.1604
70	T	A	0.0000
71	P	A	-1.3227
72	G	A	-0.2671
73	A	A	0.1106
74	V	A	1.5160
75	N	A	0.1607
76	A	A	0.1892
77	C	A	-0.4369
78	H	A	-0.8064
79	L	A	-0.7311
80	S	A	-0.8190
81	C	A	0.0000
82	S	A	-0.7389
83	A	A	-0.8677
84	L	A	0.0000
85	L	A	-1.7086
86	Q	A	-2.4516
87	G	A	-2.0022	mutated: DG87A
88	N	A	-2.1568
89	I	A	0.0000
90	A	A	-0.9130
91	D	A	-1.3604
92	A	A	0.0000
93	V	A	0.0000
94	A	A	-0.5633
95	C	A	0.0000
96	A	A	0.0000
97	K	A	-1.6227
98	R	A	-1.7311
99	V	A	0.0000
100	V	A	0.0000
101	R	A	-3.0436
102	D	A	-2.2090
103	P	A	-1.4682
104	Q	A	-1.6381
105	G	A	-2.0808
106	I	A	0.0000
107	R	A	-1.8886
108	A	A	-0.7225
109	W	A	0.0000
110	V	A	0.3432
111	A	A	-0.7116
112	W	A	-1.5953
113	R	A	-2.8574
114	N	A	-2.8156
115	R	A	-3.1158
116	C	A	0.0000
117	Q	A	-3.2078
118	N	A	-3.3692
119	R	A	-4.2933
120	D	A	-3.8961
121	V	A	-3.0641
122	R	A	-3.3790
123	Q	A	-2.7812
124	Y	A	0.0000
125	V	A	-1.4454
126	Q	A	-2.1301
127	G	A	-1.1576
128	C	A	0.0000
129	G	A	-0.4735
130	V	A	-0.1728