Project name: TCR12.1

Status: done

Started: 2025-12-29 07:02:52
Settings
Chain sequence(s) A: VKQNSPSLSVQEGRISILNCDYTNSMFDYFLWYKKYPAEGPTFLISISSIKDKNEDGRFTVFLNKSAKHLSLHIVPSQPGDSAVYFCAASDNDMRFGAGTRLTVKPI
C: IQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDMGGGGSGGGGSGGGGSACSHSMKYFFTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPRGEPRAPWVEQEGPEYWDRETQKYKRQAQTDRVSLRNLRGYYNQSEAGSHTLQWMCGCDLGPDGRLLRGYDQYAYDGKDYIALNEDLRSWTAADTAAQITQRKWEAAREAEQRRAYLEGTCVEWLRRYLENGKETLQ
B: VTQTPKFQVLKTGQSMTLQCAQDMNHNSMYWYRQDPGMGLRLIYYSASEGTTDKGEVPNGYNVSRLNKREFSLRLESAAPSQTSVYFCATKSSLTYEQYFGPGTRLT
D: SFEVHVCAC
input PDB
Selected Chain(s) A,C,B,D
Distance of aggregation 10 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
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 all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:35)
Show buried residues

Minimal score value
-3.9854
Maximal score value
1.6057
Average score
-0.8829
Total score value
-457.3635

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
residue index residue name chain Aggrescan3D score
mutation
1 V A -0.8260
2 K A -2.1514
3 Q A 0.0000
4 N A -2.0505
5 S A -1.4363
6 P A -1.0944
7 S A -0.9905
8 L A -0.1398
9 S A -0.7103
10 V A -0.7634
11 Q A -1.3768
12 E A -1.2517
13 G A -0.9008
14 R A -1.0718
15 I A 0.7496
16 S A 0.0000
17 I A 1.1048
18 L A 0.0000
19 N A -1.0032
20 C A 0.0000
21 D A -1.7365
22 Y A 0.0000
23 T A -0.7167
24 N A -0.6652
25 S A -0.9999
26 M A -0.5269
27 F A 0.0000
28 D A 0.0000
29 Y A 0.0000
30 F A 0.0000
31 L A 0.0000
32 W A 0.0000
33 Y A 0.0000
34 K A 0.0000
35 K A -0.3980
36 Y A -0.4381
37 P A -0.5188
38 A A -0.8613
39 E A -1.8080
40 G A -0.7291
41 P A 0.0000
42 T A 0.1691
43 F A 0.6682
44 L A 0.2449
45 I A 0.0000
46 S A -0.4523
47 I A 0.0000
48 S A 0.0000
49 S A 0.0000
50 I A 0.2453
51 K A -1.4666
52 D A -2.5952
53 K A -2.2770
54 N A -2.3776
55 E A -3.1588
56 D A -3.0299
57 G A -1.8423
58 R A -1.0993
59 F A -1.1571
60 T A -1.2556
61 V A 0.0000
62 F A -1.0055
63 L A 0.0000
64 N A -2.5036
65 K A -2.4607
66 S A -1.4346
67 A A -1.2421
68 K A -1.7686
69 H A -1.5385
70 L A 0.0000
71 S A 0.0000
72 L A 0.0000
73 H A 0.5700
74 I A 0.0000
75 V A 0.7819
76 P A -0.1730
77 S A 0.0000
78 Q A -1.3267
79 P A -1.0399
80 G A -0.8554
81 D A 0.0000
82 S A -0.7360
83 A A 0.0000
84 V A -0.3331
85 Y A 0.0000
86 F A 0.0000
87 C A 0.0000
88 A A 0.0000
89 A A 0.0000
90 S A 0.0000
91 D A -0.8660
92 N A -0.8996
93 D A -1.1573
94 M A 0.0000
95 R A -0.8983
96 F A 0.0000
97 G A 0.0000
98 A A -0.8710
99 G A 0.0000
100 T A 0.0000
101 R A -1.6798
102 L A 0.0000
103 T A -1.0559
104 V A 0.0000
105 K A -1.7426
106 P A -0.3934
107 I A 1.0699
1 V B 0.0495
2 T B -0.4189
3 Q B 0.0000
4 T B -0.6057
5 P B -0.6881
6 K B -1.2554
7 F B 0.9012
8 Q B 0.8912
9 V B 1.6057
10 L B -0.1939
11 K B -1.7274
12 T B -1.3059
13 G B -1.8122
14 Q B -2.1152
15 S B -1.9639
16 M B -0.9823
17 T B -1.2123
18 L B 0.0000
19 Q B -1.0920
20 C B 0.0000
21 A B -1.1953
22 Q B 0.0000
23 D B -2.4903
24 M B -1.3391
25 N B -2.3093
26 H B -1.5031
27 N B 0.0000
28 S B 0.0000
29 M B 0.0000
30 Y B 0.1938
31 W B 0.0000
32 Y B 0.0000
33 R B -0.5242
34 Q B -0.6362
35 D B -0.5582
36 P B -0.4767
37 G B -0.5733
38 M B -0.3158
39 G B 0.0000
40 L B 0.0000
41 R B -1.0795
42 L B 0.0000
43 I B 0.0000
44 Y B 0.0000
45 Y B -0.5681
46 S B 0.0000
47 A B -0.7422
48 S B -1.4578
49 E B -2.4184
50 G B -1.5535
51 T B -1.4607
52 T B -1.5098
53 D B -2.1684
54 K B -2.6946
55 G B -1.6563
56 E B -1.0701
57 V B -0.8093
58 P B -1.6603
59 N B -1.8361
60 G B -1.8878
61 Y B 0.0000
62 N B -2.5367
63 V B -1.1234
64 S B -0.5004
65 R B 0.0000
66 L B 0.3675
67 N B -1.2758
68 K B -2.4581
69 R B -2.9317
70 E B -1.5782
71 F B 0.0000
72 S B 0.0000
73 L B 0.0000
74 R B -2.5556
75 L B 0.0000
76 E B -2.9515
77 S B -2.0938
78 A B 0.0000
79 A B -1.0292
80 P B -0.6475
81 S B -0.4166
82 Q B 0.0000
83 T B -0.1671
84 S B 0.0000
85 V B -0.1793
86 Y B 0.0000
87 F B 0.0000
88 C B 0.0000
89 A B 0.0000
90 T B 0.0000
91 K B 0.0000
92 S B -0.2379
93 S B 0.0000
94 L B -0.3466
95 T B -0.3407
96 Y B 0.0000
97 E B -0.0090
98 Q B 0.0000
99 Y B 0.8539
100 F B 0.3233
101 G B 0.0000
102 P B -1.0524
103 G B 0.0000
104 T B 0.0000
105 R B -0.7495
106 L B 0.0000
107 T B 0.3181
1 I C 0.1479
2 Q C -0.5387
3 R C -0.5790
4 T C -0.5240
5 P C 0.0000
6 K C -1.6235
7 I C -0.7864
8 Q C -0.9835
9 V C 0.0000
10 Y C -0.8211
11 S C -1.3007
12 R C -2.1038
13 H C -1.8315
14 P C -1.7816
15 A C -2.2626
16 E C -3.1996
17 N C -2.9944
18 G C -2.1457
19 K C -2.1785
20 S C -1.5265
21 N C 0.0000
22 F C -0.9472
23 L C 0.0000
24 N C 0.0000
25 C C 0.0000
26 Y C 0.3258
27 V C 0.0000
28 S C -0.3500
29 G C -0.8369
30 F C 0.0000
31 H C 0.0000
32 P C -0.5562
33 S C -0.9580
34 D C -1.8374
35 I C -1.2915
36 E C -2.1138
37 V C -0.9634
38 D C -1.4427
39 L C 0.0000
40 L C -2.6244
41 K C -2.9369
42 N C -3.4919
43 G C -2.9495
44 E C -3.6596
45 R C -3.7329
46 I C -2.6551
47 E C -3.3134
48 K C -3.1764
49 V C -2.3676
50 E C -2.7578
51 H C -1.5019
52 S C -0.7295
53 D C -0.6912
54 L C -0.0920
55 S C 0.0000
56 F C 0.0000
57 S C -1.2575
58 K C -2.3618
59 D C -2.5613
60 W C 0.0000
61 S C 0.0000
62 F C 0.0000
63 Y C 0.1972
64 L C 0.0000
65 L C 0.0582
66 Y C -0.3380
67 Y C -0.9118
68 T C 0.0000
69 E C -2.1955
70 F C 0.0000
71 T C -1.3181
72 P C 0.0000
73 T C -2.6751
74 E C -3.4650
75 K C -3.3736
76 D C -2.9577
77 E C -3.7303
78 Y C 0.0000
79 A C 0.0000
80 C C 0.0000
81 R C -1.2386
82 V C 0.0000
83 N C -1.3903
84 H C 0.0000
85 V C 0.8401
86 T C 0.3134
87 L C -0.0755
88 S C -0.5605
89 Q C -1.2889
90 P C -1.2322
91 K C -1.1914
92 I C -0.1263
93 V C -0.6269
94 K C -2.1338
95 W C 0.0000
96 D C -2.3595
97 R C -2.4298
98 D C -2.1477
99 M C -0.7155
100 G C -1.0743
101 G C -1.2224
102 G C -1.0440
103 G C -1.4488
104 S C -1.1614
105 G C -1.3189
106 G C -1.3542
107 G C -1.2012
108 G C -1.2056
109 S C -1.0620
110 G C -1.1997
111 G C -1.2244
112 G C -1.1248
113 G C -0.9289
114 S C -0.4275
115 A C -0.0867
116 C C -0.1604
117 S C -0.7467
118 H C -0.7459
119 S C -0.7295
120 M C 0.0000
121 K C -0.5218
122 Y C 0.0000
123 F C 0.1016
124 F C 0.0000
125 T C 0.0000
126 S C 0.0000
127 V C 0.0000
128 S C 0.0000
129 R C -1.7467
130 P C -1.6863
131 G C -1.8717
132 R C -2.5224
133 G C -1.9317
134 E C -1.6332
135 P C 0.0000
136 R C -1.4905
137 F C 0.0000
138 I C 0.0000
139 S C 0.0000
140 V C 0.0000
141 G C 0.0000
142 Y C -0.8957
143 V C 0.0000
144 D C -1.8709
145 D C -2.2409
146 T C -1.3262
147 Q C -1.1778
148 F C 0.0000
149 V C 0.0000
150 R C -1.2640
151 F C 0.0000
152 D C -1.4997
153 S C -1.5126
154 D C -1.7878
155 A C -1.0347
156 A C -0.5840
157 S C -0.7805
158 P C -1.4470
159 R C -2.2527
160 G C 0.0000
161 E C -1.5324
162 P C -1.8088
163 R C -1.8170
164 A C 0.0000
165 P C -1.4768
166 W C 0.0000
167 V C 0.0000
168 E C -2.8559
169 Q C -2.4171
170 E C -1.9111
171 G C -1.8261
172 P C -2.3416
173 E C -3.1468
174 Y C 0.0000
175 W C 0.0000
176 D C -3.7828
177 R C -3.6347
178 E C 0.0000
179 T C -2.7246
180 Q C -2.7288
181 K C -2.3009
182 Y C 0.0000
183 K C -2.3785
184 R C -1.7446
185 Q C 0.0000
186 A C 0.0000
187 Q C 0.0000
188 T C 0.1236
189 D C 0.0000
190 R C -0.1152
191 V C 0.3863
192 S C 0.0000
193 L C 0.0000
194 R C 0.0000
195 N C 0.0000
196 L C 0.0000
197 R C -0.7838
198 G C 0.0000
199 Y C 0.0000
200 Y C -0.0205
201 N C -0.9744
202 Q C -1.2252
203 S C -1.4762
204 E C -2.2613
205 A C -1.2251
206 G C -1.0822
207 S C -0.9373
208 H C -0.7138
209 T C 0.0000
210 L C 0.0000
211 Q C 0.0000
212 W C 0.0000
213 M C 0.0000
214 C C 0.0000
215 G C 0.0000
216 C C 0.0000
217 D C 0.0000
218 L C 0.0000
219 G C 0.0000
220 P C -1.3415
221 D C -2.4047
222 G C -1.9362
223 R C -2.8473
224 L C -1.3026
225 L C -0.7259
226 R C -1.3906
227 G C 0.0000
228 Y C -0.6469
229 D C 0.0000
230 Q C -0.7804
231 Y C 0.0000
232 A C 0.0000
233 Y C 0.0000
234 D C -1.0259
235 G C 0.0000
236 K C -2.5517
237 D C -2.9923
238 Y C 0.0000
239 I C 0.0000
240 A C -0.7866
241 L C 0.0000
242 N C -2.1495
243 E C -2.9081
244 D C -2.8414
245 L C 0.0000
246 R C -3.4981
247 S C -2.1124
248 W C 0.0000
249 T C -0.5915
250 A C -0.8986
251 A C -1.1954
252 D C -1.2200
253 T C -0.3528
254 A C 0.0000
255 A C 0.0000
256 Q C -1.1381
257 I C -0.6533
258 T C 0.0000
259 Q C -1.3835
260 R C -2.4235
261 K C 0.0000
262 W C 0.0000
263 E C -2.5311
264 A C -1.4298
265 A C -1.6195
266 R C -3.1821
267 E C 0.0000
268 A C 0.0000
269 E C -3.1230
270 Q C -2.6775
271 R C 0.0000
272 R C -2.4805
273 A C -1.7539
274 Y C 0.0000
275 L C 0.0000
276 E C -2.5499
277 G C -1.5471
278 T C -1.2994
279 C C 0.0000
280 V C 0.0000
281 E C -2.7915
282 W C -1.5722
283 L C 0.0000
284 R C -2.8073
285 R C -3.0230
286 Y C 0.0000
287 L C 0.0000
288 E C -3.8456
289 N C -3.1654
290 G C 0.0000
291 K C -3.9854
292 E C -3.3378
293 T C -2.0606
294 L C -2.2848
295 Q C -2.5837
1 S D 0.0000
2 F D 0.0000
3 E D -0.8997
4 V D -0.3084
5 H D 0.0000
6 V D 1.5899
7 C D 0.9204
8 A D 0.0000
9 C D 0.0000
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Laboratory of Theory of Biopolymers 2018