Project name: TB5 [mutate: IE122A, LD126A]

Chain sequence(s)	A: GHHHHHHGGPEVRAERYIPAPPERVYKLAKDLEGLKPYLKEVESLEVVAREGARTRSRWVAVAMGKKVRWLEEEEWDDENLRNRFFSPEGDFDRYEGTWVFLPEGEGTRVVLTLTYELTIPIFGGLLRKLVQKLMQENVESLLKGLESYVLAHSDAYN
Selected Chain(s)	A
Distance of aggregation	5 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	IE122A,LD126A
Energy difference between WT (input) and mutated protein (by FoldX)	-1.91605 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                                                       (00:01:15)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:01:20)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:35)

• Minimal score value: -2.2801
• Maximal score value: 1.0782
• Average score: -0.5424
• Total score value: -85.6988

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	G	A	-0.6489
2	H	A	-1.2610
3	H	A	-1.3592
4	H	A	-1.3576
5	H	A	-1.3589
6	H	A	-1.3961
7	H	A	-1.2406
8	G	A	-0.6809
9	G	A	-0.1534
10	P	A	-0.4474
11	E	A	-1.8398
12	V	A	0.0000
13	R	A	-1.6200
14	A	A	0.0000
15	E	A	-0.9586
16	R	A	-0.6116
17	Y	A	0.7421
18	I	A	0.0000
19	P	A	-0.2091
20	A	A	0.0000
21	P	A	-0.1761
22	P	A	0.0000
23	E	A	-1.8713
24	R	A	-0.7889
25	V	A	0.0000
26	Y	A	0.0000
27	K	A	-1.7289
28	L	A	0.0000
29	A	A	0.0000
30	K	A	-0.4913
31	D	A	-0.8062
32	L	A	0.0000
33	E	A	-1.8382
34	G	A	-0.4290
35	L	A	0.0000
36	K	A	-0.3322
37	P	A	-0.2463
38	Y	A	0.2852
39	L	A	0.0000
40	K	A	-1.8609
41	E	A	-1.1952
42	V	A	0.0000
43	E	A	-1.8508
44	S	A	-0.4985
45	L	A	0.0000
46	E	A	-1.7607
47	V	A	0.0782
48	V	A	0.5527
49	A	A	-0.1700
50	R	A	-1.8246
51	E	A	-2.1754
52	G	A	-0.7884
53	A	A	-0.3692
54	R	A	-2.0492
55	T	A	0.0000
56	R	A	-0.8958
57	S	A	0.0000
58	R	A	-1.8441
59	W	A	0.0000
60	V	A	0.0894
61	A	A	0.0000
62	V	A	0.3510
63	A	A	0.2970
64	M	A	0.9711
65	G	A	-0.5591
66	K	A	-1.9755
67	K	A	-1.9219
68	V	A	0.0000
69	R	A	-1.8028
70	W	A	0.0000
71	L	A	0.0000
72	E	A	0.0000
73	E	A	-0.6579
74	E	A	0.0000
75	E	A	-1.9785
76	W	A	0.0000
77	D	A	-1.0916
78	D	A	-2.2522
79	E	A	-2.2801
80	N	A	-1.0853
81	L	A	-0.0920
82	R	A	-0.6644
83	N	A	0.0000
84	R	A	-1.8454
85	F	A	0.0000
86	F	A	0.9322
87	S	A	0.1406
88	P	A	-0.4748
89	E	A	-1.9309
90	G	A	-0.8883
91	D	A	-0.5773
92	F	A	0.0000
93	D	A	-1.8813
94	R	A	-0.9632
95	Y	A	0.0000
96	E	A	-0.4568
97	G	A	-0.1974
98	T	A	-0.2535
99	W	A	0.1502
100	V	A	0.1158
101	F	A	0.0000
102	L	A	0.5569
103	P	A	-0.2823
104	E	A	-0.8846
105	G	A	-0.9283
106	E	A	-1.9034
107	G	A	0.0000
108	T	A	0.0000
109	R	A	-0.7605
110	V	A	0.0000
111	V	A	0.0000
112	L	A	0.0000
113	T	A	-0.2223
114	L	A	0.0000
115	T	A	-0.2654
116	Y	A	0.0000
117	E	A	-1.1360
118	L	A	0.0272
119	T	A	0.0483
120	I	A	0.3549
121	P	A	-0.5049
122	E	A	-1.6779	mutated: IE122A
123	F	A	0.6631
124	G	A	-0.1814
125	G	A	-0.8375
126	D	A	-1.8201	mutated: LD126A
127	L	A	-0.2987
128	R	A	-2.0976
129	K	A	-1.9234
130	L	A	0.3130
131	V	A	0.0000
132	Q	A	-0.6866
133	K	A	-1.4327
134	L	A	0.0106
135	M	A	0.0000
136	Q	A	-0.5229
137	E	A	-1.6827
138	N	A	-0.5245
139	V	A	0.0000
140	E	A	-0.8770
141	S	A	-0.2881
142	L	A	0.1545
143	L	A	0.0000
144	K	A	-1.0854
145	G	A	0.0000
146	L	A	0.0000
147	E	A	-0.5209
148	S	A	-0.1360
149	Y	A	0.0000
150	V	A	0.0000
151	L	A	0.8345
152	A	A	0.0947
153	H	A	-0.6396
154	S	A	-0.6026
155	D	A	-1.8069
156	A	A	-0.0289
157	Y	A	1.0782
158	N	A	-1.0166