Project name: X2Y2_scTCR

Chain sequence(s)	A: QKEVEQSSGPLSVPEGASASLNCTYSDRGSQSFFWYRQYPGKGPELLMSLWNSGDKEDGRFTAQLNKASQYVSLLIRDSQPSDSATYLCAVANERNYQLIWGAGTKLIIKPGGGSEGGGSEGGGSEGGGSEGGTGDAGVTQTPRHLIKTRGQQVTLSCSPISGHRSVSWYQQTPGQGLQFLFEFYHGSLRNKGNFPDRFSGRQFSNSRSEMNVSTLELGDSALYLCASSLAGDTQYFGPGTRLTVL
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                                          (00:02:25)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:26)

• Minimal score value: -3.8907
• Maximal score value: 1.743
• Average score: -0.912
• Total score value: -224.3403

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	-2.4665
2	K	A	-3.2085
3	E	A	-3.3259
4	V	A	0.0000
5	E	A	-2.4440
6	Q	A	-1.3967
7	S	A	-1.1813
8	S	A	-1.0845
9	G	A	-1.0639
10	P	A	-0.8646
11	L	A	-0.2148
12	S	A	-0.5775
13	V	A	-0.7772
14	P	A	-1.9441
15	E	A	-2.8256
16	G	A	-2.4428
17	A	A	-1.7300
18	S	A	-1.3843
19	A	A	0.0000
20	S	A	-0.2159
21	L	A	0.0000
22	N	A	-0.8920
23	C	A	0.0000
24	T	A	-1.2413
25	Y	A	0.0000
26	S	A	-2.1135
27	D	A	0.0000
28	R	A	-2.3454
29	G	A	-1.7053
30	S	A	0.0000
31	Q	A	-0.8781
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	-0.7956
38	Q	A	0.0000
39	Y	A	-0.9063
40	P	A	-0.7766
41	G	A	-1.6654
42	K	A	-2.1415
43	G	A	0.0000
44	P	A	0.0000
45	E	A	-1.2390
46	L	A	0.0507
47	L	A	-0.1807
48	M	A	0.0000
49	S	A	-0.0174
50	L	A	0.0000
51	W	A	0.3519
52	N	A	-0.5676
53	S	A	-1.2438
54	G	A	-1.8451
55	D	A	-3.1966
56	K	A	-3.3815
57	E	A	-3.8907
58	D	A	-3.2371
59	G	A	-2.1188
60	R	A	-2.1375
61	F	A	0.0000
62	T	A	0.0000
63	A	A	0.0000
64	Q	A	-2.2880
65	L	A	-1.5128
66	N	A	-1.6719
67	K	A	-1.6952
68	A	A	-0.8568
69	S	A	-0.8555
70	Q	A	-1.0585
71	Y	A	-0.6748
72	V	A	0.0000
73	S	A	0.0000
74	L	A	0.0000
75	L	A	-0.4397
76	I	A	0.0000
77	R	A	-2.0966
78	D	A	-2.8981
79	S	A	0.0000
80	Q	A	-1.9536
81	P	A	-1.2814
82	S	A	-0.5730
83	D	A	0.0000
84	S	A	-0.5704
85	A	A	0.0000
86	T	A	-0.6550
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	0.0000
94	E	A	-2.2746
95	R	A	-2.6842
96	N	A	-2.1386
97	Y	A	-0.7917
98	Q	A	-0.7407
99	L	A	0.0000
100	I	A	-0.6784
101	W	A	0.0000
102	G	A	0.0000
103	A	A	-1.3917
104	G	A	-1.2861
105	T	A	0.0000
106	K	A	-1.6195
107	L	A	0.0000
108	I	A	-0.6009
109	I	A	0.0000
110	K	A	-2.1906
111	P	A	-1.8460
112	G	A	-1.7587
113	G	A	-1.6285
114	G	A	-1.4298
115	S	A	-1.6622
116	E	A	-2.4854
117	G	A	-1.7933
118	G	A	-1.4273
119	G	A	-1.5696
120	S	A	-1.5557
121	E	A	-2.3509
122	G	A	-1.8051
123	G	A	-1.3587
124	G	A	-1.4036
125	S	A	-1.6941
126	E	A	-2.4527
127	G	A	-1.8326
128	G	A	-1.7658
129	G	A	-1.7197
130	S	A	-1.7125
131	E	A	-2.4704
132	G	A	-1.7647
133	G	A	-1.6257
134	T	A	-1.2996
135	G	A	-1.5786
136	D	A	-2.2085
137	A	A	-1.2127
138	G	A	-0.7888
139	V	A	0.0000
140	T	A	-0.4439
141	Q	A	0.0000
142	T	A	-1.0811
143	P	A	-1.5479
144	R	A	-3.0340
145	H	A	-2.0813
146	L	A	-0.2900
147	I	A	1.7430
148	K	A	0.3799
149	T	A	-0.2995
150	R	A	-1.7737
151	G	A	-1.6851
152	Q	A	-2.1674
153	Q	A	-2.1721
154	V	A	0.0000
155	T	A	-0.5265
156	L	A	0.0000
157	S	A	-0.6344
158	C	A	0.0000
159	S	A	-0.6069
160	P	A	-0.5031
161	I	A	-0.5141
162	S	A	-1.0913
163	G	A	-0.7837
164	H	A	0.0000
165	R	A	-2.0435
166	S	A	-1.0482
167	V	A	0.0000
168	S	A	0.0000
169	W	A	0.0000
170	Y	A	0.0000
171	Q	A	0.0000
172	Q	A	-1.1329
173	T	A	-0.9682
174	P	A	-0.9042
175	G	A	-1.4550
176	Q	A	-1.7671
177	G	A	-1.2951
178	L	A	0.0000
179	Q	A	-1.5110
180	F	A	0.0000
181	L	A	0.0000
182	F	A	0.0000
183	E	A	-1.3560
184	F	A	0.0000
185	Y	A	-1.0667
186	H	A	-1.8327
187	G	A	-1.6556
188	S	A	-0.9865
189	L	A	-1.1278
190	R	A	-2.2476
191	N	A	-1.9519
192	K	A	-2.4138
193	G	A	-1.7138
194	N	A	-1.8920
195	F	A	-1.2045
196	P	A	-1.2027
197	D	A	-2.1056
198	R	A	-1.4154
199	F	A	0.0000
200	S	A	-1.3543
201	G	A	-1.2223
202	R	A	-1.8103
203	Q	A	0.0000
204	F	A	-0.9009
205	S	A	-1.2297
206	N	A	-1.9322
207	S	A	-1.8914
208	R	A	-1.4642
209	S	A	0.0000
210	E	A	0.0000
211	M	A	0.0000
212	N	A	-1.0221
213	V	A	0.0000
214	S	A	-1.4344
215	T	A	-1.7163
216	L	A	0.0000
217	E	A	-1.0558
218	L	A	0.7330
219	G	A	-0.0704
220	D	A	0.0000
221	S	A	0.1035
222	A	A	0.0000
223	L	A	0.0000
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	0.9146
231	A	A	0.2818
232	G	A	-0.2593
233	D	A	-0.2238
234	T	A	0.3612
235	Q	A	0.3526
236	Y	A	0.7761
237	F	A	0.0810
238	G	A	0.0000
239	P	A	-1.3030
240	G	A	0.0000
241	T	A	0.0000
242	R	A	-2.6263
243	L	A	0.0000
244	T	A	0.3754
245	V	A	0.0000
246	L	A	1.5499