Project name: JM_scTCR

Chain sequence(s)	A: DYKDDDDKAAANAGVTQTPKFRILKIGQSMTLQCTQDMNHNYMYWYRQDPGMGLKLIYYSVGAGITDKGEVPNGYNVSRSTTEDFPLRLELAAPSQTSVYFCASRLRTGTMSTDTQYFGPGTRLTVLGSADDAKKDAAKKDGKSQKEVEQNSGPLSVPEGAIASLNCTYSDRVSQSFFWYRQYSGKSPELIMSIYSNGDKEDGRFTAQLNKASQYVSLLIRDSQPSDSATYLCAVNSGYSTLTFGKGTMLLVSPESKYGPPCPPCP
Selected Chain(s)	A
Distance of aggregation	5 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                                          (00:03:17)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)

• Minimal score value: -2.4312
• Maximal score value: 1.9244
• Average score: -0.3673
• Total score value: -97.6996

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	D	A	-1.5475
2	Y	A	0.6765
3	K	A	-1.7884
4	D	A	-2.4245
5	D	A	-2.4312
6	D	A	-2.4294
7	D	A	-2.4258
8	K	A	-2.0206
9	A	A	-0.2430
10	A	A	0.0798
11	A	A	-0.1572
12	N	A	-1.2527
13	A	A	-0.1926
14	G	A	-0.1055
15	V	A	0.0000
16	T	A	-0.0417
17	Q	A	0.0000
18	T	A	-0.0835
19	P	A	-0.4100
20	K	A	-1.4605
21	F	A	0.7894
22	R	A	-0.2975
23	I	A	1.1201
24	L	A	0.0000
25	K	A	-1.4749
26	I	A	0.4640
27	G	A	-0.1303
28	Q	A	-0.7868
29	S	A	-0.4296
30	M	A	0.0000
31	T	A	-0.2082
32	L	A	0.0000
33	Q	A	-0.5955
34	C	A	0.0000
35	T	A	-0.0893
36	Q	A	0.0000
37	D	A	-1.7334
38	M	A	-0.2312
39	N	A	-1.2169
40	H	A	0.0000
41	N	A	-0.8133
42	Y	A	0.0000
43	M	A	0.0000
44	Y	A	0.0000
45	W	A	0.0000
46	Y	A	0.0000
47	R	A	-0.2143
48	Q	A	-0.2456
49	D	A	-0.4677
50	P	A	-0.4090
51	G	A	-0.4175
52	M	A	0.4463
53	G	A	0.0000
54	L	A	0.0000
55	K	A	-0.7701
56	L	A	0.0000
57	I	A	0.0000
58	Y	A	0.0000
59	Y	A	0.0000
60	S	A	0.0000
61	V	A	0.5293
62	G	A	0.0000
63	A	A	-0.0534
64	G	A	-0.1050
65	I	A	1.9244
66	T	A	0.1568
67	D	A	-1.2774
68	K	A	-1.8903
69	G	A	-0.7274
70	E	A	-1.7781
71	V	A	-0.0110
72	P	A	-0.2048
73	N	A	-1.3628
74	G	A	-0.6954
75	Y	A	0.0000
76	N	A	-1.2423
77	V	A	-0.0998
78	S	A	-0.1813
79	R	A	0.0000
80	S	A	-0.2185
81	T	A	-0.0727
82	T	A	-0.1627
83	E	A	-0.8730
84	D	A	-0.7126
85	F	A	0.0000
86	P	A	-0.1171
87	L	A	0.0000
88	R	A	-1.1657
89	L	A	0.0000
90	E	A	-1.3899
91	L	A	1.1970
92	A	A	0.0000
93	A	A	-0.0001
94	P	A	-0.0468
95	S	A	-0.0747
96	Q	A	0.0000
97	T	A	-0.0208
98	S	A	0.0000
99	V	A	0.2986
100	Y	A	0.0000
101	F	A	0.0000
102	C	A	0.0000
103	A	A	0.0000
104	S	A	0.0000
105	R	A	0.0000
106	L	A	0.2641
107	R	A	-1.7432
108	T	A	-0.4621
109	G	A	-0.4872
110	T	A	0.0347
111	M	A	1.0251
112	S	A	0.1064
113	T	A	-0.0771
114	D	A	-0.1911
115	T	A	-0.0410
116	Q	A	0.0000
117	Y	A	0.8865
118	F	A	0.3830
119	G	A	0.0000
120	P	A	-0.2215
121	G	A	0.0000
122	T	A	0.0000
123	R	A	-1.3661
124	L	A	0.0000
125	T	A	0.1264
126	V	A	0.0000
127	L	A	0.4705
128	G	A	-0.3711
129	S	A	-0.2789
130	A	A	-0.2989
131	D	A	-1.8800
132	D	A	-0.8801
133	A	A	-0.3791
134	K	A	-2.0004
135	K	A	-2.3235
136	D	A	-2.0820
137	A	A	-0.2495
138	A	A	-0.2427
139	K	A	-2.0032
140	K	A	-2.3442
141	D	A	-2.1869
142	G	A	-1.0992
143	K	A	-1.8241
144	S	A	-0.7393
145	Q	A	-1.5126
146	K	A	-2.0488
147	E	A	-2.0947
148	V	A	0.0000
149	E	A	-1.8464
150	Q	A	-0.6148
151	N	A	-0.8135
152	S	A	-0.4266
153	G	A	-0.5095
154	P	A	-0.2254
155	L	A	0.3186
156	S	A	-0.0185
157	V	A	0.1104
158	P	A	-0.3273
159	E	A	-0.5926
160	G	A	-0.8488
161	A	A	0.1374
162	I	A	0.9279
163	A	A	0.0000
164	S	A	-0.0642
165	L	A	0.0000
166	N	A	-0.3054
167	C	A	0.0000
168	T	A	0.0182
169	Y	A	0.0000
170	S	A	-0.1353
171	D	A	0.0000
172	R	A	-1.5264
173	V	A	1.4424
174	S	A	0.0000
175	Q	A	-1.1316
176	S	A	0.0000
177	F	A	0.0000
178	F	A	0.0000
179	W	A	0.0000
180	Y	A	0.0000
181	R	A	-0.2725
182	Q	A	0.0000
183	Y	A	0.3152
184	S	A	-0.2331
185	G	A	-0.8066
186	K	A	-1.7900
187	S	A	-0.3513
188	P	A	0.0000
189	E	A	-1.3569
190	L	A	0.2043
191	I	A	0.3311
192	M	A	0.0000
193	S	A	-0.0216
194	I	A	0.0000
195	Y	A	0.9442
196	S	A	-0.2685
197	N	A	-1.3670
198	G	A	-0.8653
199	D	A	-2.0798
200	K	A	-1.6703
201	E	A	-2.3318
202	D	A	-2.2063
203	G	A	-0.8982
204	R	A	-0.6434
205	F	A	0.1187
206	T	A	0.0000
207	A	A	0.0000
208	Q	A	-0.6134
209	L	A	0.0000
210	N	A	-0.8073
211	K	A	-0.6851
212	A	A	-0.0740
213	S	A	-0.2712
214	Q	A	-0.4156
215	Y	A	0.3285
216	V	A	0.0000
217	S	A	0.0000
218	L	A	0.0000
219	L	A	0.2619
220	I	A	0.0000
221	R	A	-2.0327
222	D	A	-2.2040
223	S	A	0.0000
224	Q	A	-0.5814
225	P	A	-0.2255
226	S	A	-0.2283
227	D	A	0.0000
228	S	A	0.0289
229	A	A	0.0000
230	T	A	0.0280
231	Y	A	0.0000
232	L	A	0.0000
233	C	A	0.0000
234	A	A	0.0000
235	V	A	0.0000
236	N	A	0.0000
237	S	A	-0.1107
238	G	A	-0.2386
239	Y	A	1.2232
240	S	A	0.1786
241	T	A	-0.0189
242	L	A	0.0000
243	T	A	0.0215
244	F	A	0.1916
245	G	A	0.0000
246	K	A	-1.7142
247	G	A	-0.3865
248	T	A	0.0000
249	M	A	0.2500
250	L	A	0.0000
251	L	A	0.7227
252	V	A	0.0000
253	S	A	-0.2803
254	P	A	-0.5859
255	E	A	-1.8983
256	S	A	-0.8523
257	K	A	-1.5014
258	Y	A	0.9279
259	G	A	-0.2471
260	P	A	-0.3803
261	P	A	-0.1678
262	C	A	0.6389
263	P	A	-0.1683
264	P	A	-0.1680
265	C	A	0.6400
266	P	A	-0.1253