Project name: NKAB [mutate: YT124A, LS109A, LD174A]

Chain sequence(s)	A: STTQIPQIQKTEISFRPNDPKSYEAYVLNIVRFLEKYKDSAQRDDMIFEDCGDSPSEPKERGDFNHERGERKVCRFKLEWLGNCSGLNDETYGYKEGKPCIIIKLNRVLGFKPKPPKNESLETYTSMKYNPNVLPVDCTGKRDEDKDKVGNVEYFGLGNSPGFPLQYYPYYGKLLQPKYLQPLLAVQFTNLTMDTEIRIECKAYGENIGYSEKDRFQGRFDVKIEVKS
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No
Mutated residues	LD174A,YT124A,LS109A
Energy difference between WT (input) and mutated protein (by FoldX)	0.315065 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 A 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                                                       (00:02:52)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:03:27)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:59)

• Minimal score value: -4.4847
• Maximal score value: 0.0
• Average score: -1.3576
• Total score value: -309.5354

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	S	A	-1.6345
2	T	A	0.0000
3	T	A	-0.6493
4	Q	A	0.0000
5	I	A	0.0000
6	P	A	0.0000
7	Q	A	-1.6960
8	I	A	-1.6331
9	Q	A	-2.3152
10	K	A	-2.7773
11	T	A	-2.0548
12	E	A	-2.2682
13	I	A	0.0000
14	S	A	-1.1931
15	F	A	0.0000
16	R	A	-3.1224
17	P	A	0.0000
18	N	A	-2.9654
19	D	A	-2.7505
20	P	A	-2.6594
21	K	A	-2.9167
22	S	A	-2.1836
23	Y	A	0.0000
24	E	A	-2.3838
25	A	A	-1.0745
26	Y	A	-0.6705
27	V	A	0.0000
28	L	A	-0.6283
29	N	A	-1.0670
30	I	A	0.0000
31	V	A	-1.2029
32	R	A	-2.3334
33	F	A	-1.5329
34	L	A	0.0000
35	E	A	-3.3697
36	K	A	-3.0237
37	Y	A	0.0000
38	K	A	-3.4879
39	D	A	-3.7195
40	S	A	-2.4580
41	A	A	-2.5029
42	Q	A	0.0000
43	R	A	-3.3437
44	D	A	-2.6056
45	D	A	-2.6619
46	M	A	-0.6684
47	I	A	-1.1999
48	F	A	0.0000
49	E	A	-2.2968
50	D	A	-2.8324
51	C	A	-1.5772
52	G	A	-1.8389
53	D	A	-2.6459
54	S	A	-1.5441
55	P	A	-1.3663
56	S	A	-1.5016
57	E	A	-2.3257
58	P	A	-2.0775
59	K	A	-2.1318
60	E	A	-2.7806
61	R	A	-2.2213
62	G	A	-2.1573
63	D	A	-2.5499
64	F	A	-1.0334
65	N	A	-2.2941
66	H	A	-3.3526
67	E	A	-3.7394
68	R	A	-3.8219
69	G	A	-3.2456
70	E	A	-3.4464
71	R	A	0.0000
72	K	A	-1.8036
73	V	A	0.0000
74	C	A	0.0000
75	R	A	-2.2067
76	F	A	0.0000
77	K	A	-2.3228
78	L	A	0.0000
79	E	A	-2.3477
80	W	A	-1.6808
81	L	A	0.0000
82	G	A	-1.4266
83	N	A	-1.8703
84	C	A	0.0000
85	S	A	0.0000
86	G	A	-1.1100
87	L	A	-0.3637
88	N	A	-1.7153
89	D	A	-2.1881
90	E	A	-2.2298
91	T	A	-2.0948
92	Y	A	0.0000
93	G	A	0.0000
94	Y	A	0.0000
95	K	A	-3.5672
96	E	A	-3.2254
97	G	A	-2.3679
98	K	A	-1.9285
99	P	A	0.0000
100	C	A	0.0000
101	I	A	0.0000
102	I	A	0.0000
103	I	A	0.0000
104	K	A	-0.6182
105	L	A	0.0000
106	N	A	-1.5041
107	R	A	-1.9912
108	V	A	-1.1440
109	S	A	-0.8228	mutated: LS109A
110	G	A	-0.8794
111	F	A	-1.0762
112	K	A	-1.9630
113	P	A	0.0000
114	K	A	-2.6134
115	P	A	-1.9041
116	P	A	0.0000
117	K	A	-3.2144
118	N	A	-2.7606
119	E	A	-3.0544
120	S	A	-2.4027
121	L	A	0.0000
122	E	A	-2.9025
123	T	A	-1.4464
124	T	A	-0.8939	mutated: YT124A
125	T	A	0.0000
126	S	A	-1.0174
127	M	A	-1.0929
128	K	A	-1.7951
129	Y	A	-1.3375
130	N	A	-1.0123
131	P	A	-1.2559
132	N	A	-1.1438
133	V	A	0.0000
134	L	A	0.0000
135	P	A	0.0000
136	V	A	0.0000
137	D	A	-0.5099
138	C	A	0.0000
139	T	A	-1.8003
140	G	A	0.0000
141	K	A	-3.0647
142	R	A	-3.3836
143	D	A	-4.1302
144	E	A	-4.1961
145	D	A	0.0000
146	K	A	-4.4847
147	D	A	-3.9003
148	K	A	-3.2054
149	V	A	0.0000
150	G	A	-2.1955
151	N	A	-1.8335
152	V	A	-0.8627
153	E	A	-0.8594
154	Y	A	-0.4539
155	F	A	-0.7650
156	G	A	0.0000
157	L	A	0.0000
158	G	A	-1.6232
159	N	A	-1.6213
160	S	A	0.0000
161	P	A	-0.6487
162	G	A	0.0000
163	F	A	0.0000
164	P	A	0.0000
165	L	A	0.0000
166	Q	A	0.0000
167	Y	A	0.0000
168	Y	A	0.0000
169	P	A	0.0000
170	Y	A	0.0000
171	Y	A	0.0000
172	G	A	-1.8930
173	K	A	-3.2539
174	D	A	-3.2549	mutated: LD174A
175	L	A	0.0000
176	Q	A	0.0000
177	P	A	-2.2554
178	K	A	-1.8337
179	Y	A	0.0000
180	L	A	0.0000
181	Q	A	-0.7242
182	P	A	0.0000
183	L	A	0.0000
184	L	A	0.0000
185	A	A	0.0000
186	V	A	0.0000
187	Q	A	0.0000
188	F	A	0.0000
189	T	A	-1.5134
190	N	A	-1.7423
191	L	A	-1.5263
192	T	A	-1.2834
193	M	A	-1.1733
194	D	A	-2.3769
195	T	A	-1.9603
196	E	A	-2.6903
197	I	A	0.0000
198	R	A	-3.0017
199	I	A	0.0000
200	E	A	0.0000
201	C	A	0.0000
202	K	A	-0.8996
203	A	A	0.0000
204	Y	A	-0.8767
205	G	A	-1.7488
206	E	A	-2.6828
207	N	A	-1.7601
208	I	A	0.0000
209	G	A	-1.2929
210	Y	A	-0.8984
211	S	A	-2.0024
212	E	A	-3.2364
213	K	A	-3.3439
214	D	A	-2.9134
215	R	A	-2.7952
216	F	A	-1.6861
217	Q	A	-1.9138
218	G	A	0.0000
219	R	A	-1.3588
220	F	A	0.0000
221	D	A	-2.3186
222	V	A	0.0000
223	K	A	-2.1862
224	I	A	0.0000
225	E	A	-2.0090
226	V	A	0.0000
227	K	A	-2.2637
228	S	A	-1.4971