Project name: X2Y2_stablized_scTCR

Chain sequence(s)	A: QKEVEQSPGPLSVPEGASVSLNCTYSDRGSQSFFWYRQYPGKGPELLMSLWNSGDKEDGRFTAQLNKASQYVSLLIRDSQPSDSATYLCAVANERNYQLIWGAGTKLTINPGGGSEGGGSEGGGSEGGGSEGGTGDAGVEQSPRHLSVPEGAQVTLSCSPISGHRSVSWYQQDPGQGPQFLFEFYHGSLRNKGNFPDRFSGRQFSNSRSEMNVSTLEPGDSALYLCASSLAGDTQYFGPGTRLTVT
Selected Chain(s)	A
Distance of aggregation	10 Å
FoldX usage	Yes
Dynamic mode	No
Automated mutations	No

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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:02:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:02)

• Minimal score value: -3.8648
• Maximal score value: 1.155
• Average score: -1.0059
• Total score value: -247.4519

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	Q	A	-2.5636
2	K	A	-3.4174
3	E	A	-3.4429
4	V	A	0.0000
5	E	A	-2.3772
6	Q	A	0.0000
7	S	A	-1.0298
8	P	A	-1.0170
9	G	A	-1.0348
10	P	A	-1.1171
11	L	A	-0.4634
12	S	A	-0.6083
13	V	A	-0.6011
14	P	A	-1.5513
15	E	A	-2.3719
16	G	A	-2.3775
17	A	A	-1.6790
18	S	A	-1.6447
19	V	A	0.0000
20	S	A	-0.5420
21	L	A	0.0000
22	N	A	-0.9886
23	C	A	0.0000
24	T	A	-1.1731
25	Y	A	0.0000
26	S	A	-2.3081
27	D	A	-2.3416
28	R	A	-2.5305
29	G	A	-2.1145
30	S	A	0.0000
31	Q	A	-1.1327
32	S	A	0.0000
33	F	A	0.0000
34	F	A	0.0000
35	W	A	0.0000
36	Y	A	0.0000
37	R	A	-0.5854
38	Q	A	0.0000
39	Y	A	-0.6779
40	P	A	-0.6746
41	G	A	-1.4012
42	K	A	-1.6829
43	G	A	0.0000
44	P	A	0.0000
45	E	A	-0.4642
46	L	A	0.2863
47	L	A	-0.1048
48	M	A	0.0000
49	S	A	-0.0243
50	L	A	0.0000
51	W	A	0.2684
52	N	A	-0.7627
53	S	A	-1.2303
54	G	A	-1.7997
55	D	A	-3.1034
56	K	A	-3.2907
57	E	A	-3.8648
58	D	A	-3.2384
59	G	A	-2.2573
60	R	A	-2.5603
61	F	A	0.0000
62	T	A	0.0000
63	A	A	0.0000
64	Q	A	-2.1522
65	L	A	-1.2637
66	N	A	-1.2047
67	K	A	-1.3815
68	A	A	-0.6257
69	S	A	-0.6053
70	Q	A	-0.8040
71	Y	A	-0.4508
72	V	A	0.0000
73	S	A	0.0000
74	L	A	0.0000
75	L	A	-0.7664
76	I	A	0.0000
77	R	A	-2.9822
78	D	A	-3.2503
79	S	A	0.0000
80	Q	A	-1.9571
81	P	A	-1.0675
82	S	A	-0.5271
83	D	A	0.0000
84	S	A	-0.7106
85	A	A	0.0000
86	T	A	-0.9242
87	Y	A	0.0000
88	L	A	0.0000
89	C	A	0.0000
90	A	A	0.0000
91	V	A	0.0000
92	A	A	0.0000
93	N	A	-2.4691
94	E	A	-3.2565
95	R	A	-3.3994
96	N	A	-2.9740
97	Y	A	-1.5709
98	Q	A	-1.3338
99	L	A	0.0000
100	I	A	-0.6200
101	W	A	-0.9598
102	G	A	0.0000
103	A	A	-1.4264
104	G	A	-1.2872
105	T	A	0.0000
106	K	A	-1.9599
107	L	A	0.0000
108	T	A	-0.9333
109	I	A	0.0000
110	N	A	-1.6615
111	P	A	-1.5891
112	G	A	-1.6141
113	G	A	-1.5729
114	G	A	-1.4703
115	S	A	-1.7023
116	E	A	-2.5263
117	G	A	-1.8005
118	G	A	-1.5269
119	G	A	-1.5096
120	S	A	-1.5505
121	E	A	-2.3572
122	G	A	-1.7218
123	G	A	-1.4016
124	G	A	-1.3792
125	S	A	-1.6162
126	E	A	-2.4256
127	G	A	-1.8161
128	G	A	-1.6653
129	G	A	-1.6365
130	S	A	-1.7137
131	E	A	-2.4463
132	G	A	-1.7775
133	G	A	-1.5908
134	T	A	-1.3095
135	G	A	-1.5941
136	D	A	-2.1392
137	A	A	-1.4027
138	G	A	-1.1817
139	V	A	0.0000
140	E	A	-2.1253
141	Q	A	0.0000
142	S	A	-1.2972
143	P	A	-1.3690
144	R	A	-2.3107
145	H	A	-2.0750
146	L	A	-0.9106
147	S	A	-0.6339
148	V	A	-0.4620
149	P	A	-1.4525
150	E	A	-2.6890
151	G	A	-1.9057
152	A	A	-1.5298
153	Q	A	-1.6939
154	V	A	0.0000
155	T	A	-0.5348
156	L	A	0.0000
157	S	A	-1.0033
158	C	A	0.0000
159	S	A	-1.3559
160	P	A	-0.8648
161	I	A	-0.4185
162	S	A	-0.5505
163	G	A	-0.6232
164	H	A	0.0000
165	R	A	-1.6333
166	S	A	-0.7685
167	V	A	0.0000
168	S	A	0.0000
169	W	A	0.0000
170	Y	A	0.0000
171	Q	A	-0.8851
172	Q	A	0.0000
173	D	A	-1.2907
174	P	A	-1.0458
175	G	A	-1.5155
176	Q	A	-1.7853
177	G	A	-1.0443
178	P	A	0.0000
179	Q	A	-1.3660
180	F	A	0.0000
181	L	A	0.0000
182	F	A	0.0000
183	E	A	0.0000
184	F	A	0.0000
185	Y	A	-1.0219
186	H	A	-1.6821
187	G	A	-1.6512
188	S	A	-1.0242
189	L	A	-1.2012
190	R	A	-2.1813
191	N	A	-1.9129
192	K	A	-2.3713
193	G	A	-1.7121
194	N	A	-1.8666
195	F	A	-1.1584
196	P	A	-1.1800
197	D	A	-2.0797
198	R	A	-1.5022
199	F	A	0.0000
200	S	A	-1.3416
201	G	A	-1.1731
202	R	A	-2.0275
203	Q	A	0.0000
204	F	A	-0.9991
205	S	A	-1.1944
206	N	A	-1.9432
207	S	A	-1.8688
208	R	A	-1.9573
209	S	A	0.0000
210	E	A	-1.0836
211	M	A	0.0000
212	N	A	-0.9719
213	V	A	0.0000
214	S	A	-1.2752
215	T	A	-1.4284
216	L	A	0.0000
217	E	A	-2.1232
218	P	A	-1.5247
219	G	A	-1.1923
220	D	A	0.0000
221	S	A	-0.8110
222	A	A	0.0000
223	L	A	-1.1642
224	Y	A	0.0000
225	L	A	0.0000
226	C	A	0.0000
227	A	A	0.0000
228	S	A	0.0000
229	S	A	0.0000
230	L	A	1.1550
231	A	A	0.4880
232	G	A	-0.3273
233	D	A	0.0000
234	T	A	0.4603
235	Q	A	0.0000
236	Y	A	0.9631
237	F	A	0.0477
238	G	A	0.0000
239	P	A	-1.2787
240	G	A	0.0000
241	T	A	0.0000
242	R	A	-2.5850
243	L	A	0.0000
244	T	A	-0.8134
245	V	A	-0.8580
246	T	A	-0.7800