Project name: L1R_WT

Status: done

Started: 2026-04-28 19:08:49
Settings
Chain sequence(s) A: AASIQTTVNTLSERISSKLEQEANASAQTKCDIEIGNFYIRQNHGCNITVKNMCSADADAQLDAVLSAATETYSGLTPEQKAYVPAMFTAALNIQTSVNTVVRDFENYVKQTCNSSAVVDNKLKIQNVIIDECYGAPGSPTNLEFINTGSSKGNCAIKALMQLTTKATTQIAPRQVAGTGVQ
C: QVQLQQSGAELAKPGASVKMSCKASGYTFTRYWMHWVKQRPGQGLEWIGYINPSTGYTEYNQKFKDKATLTADKSSSTVYMQLSSLTSEDSAVYYCARTTVDGYDFAYWGQGTLVTVSAAKTTAPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
B: DMVMSQSPSSLAVSAGEKVSMSCKSSQTLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCKQSYNLWTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERAAGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
input PDB
Selected Chain(s) A,B,C
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]                                                (00:00:01)
[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 all 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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:24)
Show buried residues

Minimal score value
-3.9301
Maximal score value
1.5277
Average score
-0.6744
Total score value
-418.1175

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 D B -1.6872
2 M B 0.0000
3 V B 0.6909
4 M B 0.0000
5 S B -0.7882
6 Q B -0.9817
7 S B -0.8368
8 P B -0.5642
9 S B -0.6019
10 S B -0.5049
11 L B -0.4671
12 A B -0.7868
13 V B 0.0000
14 S B -1.7236
15 A B -1.6036
16 G B -1.6682
17 E B -2.6100
18 K B -2.6326
19 V B 0.0000
20 S B -0.5665
21 M B 0.0000
22 S B -1.0841
23 C B 0.0000
24 K B -2.3308
25 S B 0.0000
26 S B -1.0385
27 Q B -1.6740
28 T B -1.1034
29 L B 0.0000
30 L B -0.7562
31 N B -1.4522
32 S B -1.8273
33 R B -2.6518
34 T B -2.0782
35 R B -2.6832
36 K B -1.4999
37 N B -0.4223
38 Y B 0.1649
39 L B 0.0000
40 A B 0.0000
41 W B 0.0000
42 Y B 0.0000
43 Q B 0.0000
44 Q B 0.0000
45 K B -1.2013
46 P B -1.2654
47 G B -1.5288
48 Q B -1.9209
49 S B -1.2444
50 P B 0.0000
51 K B -0.9546
52 L B 0.0000
53 L B 0.0000
54 I B 0.0000
55 Y B 0.0063
56 W B 0.1885
57 A B 0.0000
58 S B -0.4826
59 T B -0.4708
60 R B -1.2884
61 E B -0.9329
62 S B -0.7417
63 G B -0.9244
64 V B -1.0231
65 P B -1.2872
66 D B -2.1445
67 R B -1.5010
68 F B 0.0000
69 T B -0.7728
70 G B 0.0000
71 S B -0.6845
72 G B -1.1714
73 S B -1.2461
74 G B -1.2912
75 T B -1.8246
76 D B -2.7470
77 F B 0.0000
78 T B -0.9402
79 L B 0.0000
80 T B -0.5665
81 I B 0.0000
82 S B -1.5870
83 S B -1.5483
84 V B 0.0000
85 Q B -1.7619
86 A B -1.9097
87 E B -1.9390
88 D B 0.0000
89 L B 0.0000
90 A B 0.0000
91 V B -0.2569
92 Y B 0.0000
93 Y B 0.0000
94 C B 0.0000
95 K B 0.0000
96 Q B 0.0000
97 S B 0.0000
98 Y B 0.4308
99 N B -0.7589
100 L B 0.2311
101 W B 0.0000
102 T B 0.0169
103 F B 0.0000
104 G B 0.0000
105 G B -0.7677
106 G B -0.7053
107 T B 0.0000
108 K B -0.7096
109 L B 0.0000
110 E B -1.4236
111 I B 0.0000
112 K B -2.2039
113 R B -1.9849
114 A B -1.5062
115 D B -2.4115
116 A B -1.2564
117 A B -0.6448
118 P B 0.0000
119 T B -0.1656
120 V B 0.0000
121 S B 0.1351
122 I B 0.1066
123 F B 0.0000
124 P B 0.0000
125 P B 0.0000
126 S B 0.0000
127 S B -0.6921
128 E B -0.8550
129 Q B 0.0000
130 L B -0.6853
131 T B -0.4774
132 S B -0.5764
133 G B -0.9024
134 G B -0.8241
135 A B 0.0000
136 S B 0.0000
137 V B 0.0000
138 V B 0.0000
139 C B 0.0000
140 F B 0.0000
141 L B 0.0000
142 N B 0.0000
143 N B -0.9870
144 F B 0.0000
145 Y B -1.8244
146 P B -2.0405
147 K B -2.2688
148 D B -2.6693
149 I B 0.0000
150 N B -1.9564
151 V B -0.6345
152 K B -1.0665
153 W B 0.0000
154 K B -2.0824
155 I B 0.0000
156 D B -2.7688
157 G B -2.1723
158 S B -2.1270
159 E B -2.8466
160 R B -1.7244
161 A B -0.7287
162 A B -0.3084
163 G B -0.1633
164 V B 0.0915
165 L B 0.1454
166 N B -0.1590
167 S B 0.0000
168 W B -0.5434
169 T B -1.0346
170 D B -2.1323
171 Q B 0.0000
172 D B -2.0360
173 S B -2.1887
174 K B -2.5632
175 D B -1.8315
176 S B 0.0000
177 T B 0.0000
178 Y B -1.1567
179 S B 0.0000
180 M B 0.0000
181 S B 0.0000
182 S B 0.0000
183 T B 0.0000
184 L B 0.0000
185 T B -0.1379
186 L B 0.0000
187 T B -1.5834
188 K B -2.4892
189 D B -3.4319
190 E B -2.8499
191 Y B 0.0000
192 E B -3.9301
193 R B -3.7838
194 H B -3.1329
195 N B -2.8981
196 S B -1.8610
197 Y B 0.0000
198 T B -0.8281
199 C B 0.0000
200 E B -0.0969
201 A B 0.0000
202 T B -0.8802
203 H B 0.0000
204 K B -2.4840
205 T B -1.3272
206 S B -0.6469
207 T B -0.5539
208 S B -0.2354
209 P B -0.1032
210 I B 0.9587
211 V B 1.1293
212 K B 0.0341
213 S B -0.5240
214 F B 0.0000
215 N B -2.0502
216 R B -2.3218
217 N B -2.4800
218 E B -2.3940
219 C B -1.1969
1 Q C -1.5063
2 V C -0.9296
3 Q C -1.7417
4 L C 0.0000
5 Q C -1.7048
6 Q C -1.1722
7 S C -0.9543
8 G C -0.8093
9 A C -0.3644
10 E C -0.6611
11 L C -0.5275
12 A C -0.9355
13 K C -1.6917
14 P C -1.2293
15 G C -1.1096
16 A C -0.8889
17 S C -1.0626
18 V C 0.0000
19 K C -1.8042
20 M C 0.0000
21 S C -0.6381
22 C C 0.0000
23 K C -1.2110
24 A C 0.0000
25 S C -1.0265
26 G C -1.0055
27 Y C -0.3536
28 T C -0.0685
29 F C 0.0000
30 T C -0.6602
31 R C -0.0962
32 Y C 0.3595
33 W C 0.0000
34 M C 0.0000
35 H C 0.0000
36 W C 0.0000
37 V C 0.0000
38 K C 0.0000
39 Q C 0.0000
40 R C -1.6464
41 P C -1.0973
42 G C -1.3921
43 Q C -1.9625
44 G C -1.2579
45 L C 0.0000
46 E C -1.1518
47 W C 0.0000
48 I C 0.0000
49 G C 0.0000
50 Y C 0.0000
51 I C 0.0000
52 N C 0.0000
53 P C 0.0000
54 S C -0.8444
55 T C -0.7157
56 G C -0.6171
57 Y C -0.3131
58 T C -0.1470
59 E C -0.5593
60 Y C -1.3649
61 N C -2.0488
62 Q C -3.0483
63 K C -3.2236
64 F C 0.0000
65 K C -3.6442
66 D C -3.3220
67 K C -2.3393
68 A C 0.0000
69 T C -1.0384
70 L C 0.0000
71 T C -0.2639
72 A C -0.7432
73 D C -1.6284
74 K C -2.2338
75 S C -1.3358
76 S C -1.0883
77 S C -1.2244
78 T C -0.9806
79 V C 0.0000
80 Y C -0.1649
81 M C 0.0000
82 Q C -1.0820
83 L C 0.0000
84 S C -1.1683
85 S C -1.0347
86 L C 0.0000
87 T C -1.2530
88 S C -1.3740
89 E C -2.0551
90 D C 0.0000
91 S C -0.7605
92 A C 0.0000
93 V C 0.0922
94 Y C 0.0000
95 Y C 0.0000
96 C C 0.0000
97 A C 0.0000
98 R C 0.0000
99 T C 0.0000
100 T C 0.0000
101 V C 1.5277
102 D C 0.0000
103 G C 0.0000
104 Y C 0.6302
105 D C 0.0000
106 F C 0.0000
107 A C 0.2459
108 Y C 0.2264
109 W C -0.3148
110 G C 0.0000
111 Q C -1.7469
112 G C -0.8144
113 T C 0.0000
114 L C 0.0505
115 V C 0.0000
116 T C -0.5102
117 V C 0.0000
118 S C -1.0626
119 A C -1.0162
120 A C -1.2985
121 K C -1.9942
122 T C -1.0440
123 T C -0.5914
124 A C -0.3110
125 P C 0.0000
126 S C -0.2175
127 V C 0.0000
128 Y C -0.3698
129 P C -0.2954
130 L C 0.0000
131 A C 0.0000
132 P C -0.2075
133 G C -0.7914
134 S C -1.1861
135 A C -0.7984
136 A C -0.9169
137 Q C -1.5864
138 T C -1.1515
139 N C -1.5246
140 S C -0.6871
141 M C 0.4099
142 V C 0.3045
143 T C 0.2905
144 L C 0.0000
145 G C 0.0000
146 C C 0.0000
147 L C 0.0000
148 V C 0.0000
149 K C -0.1865
150 G C -0.3136
151 Y C 0.0000
152 F C 0.0000
153 P C 0.0000
154 E C -0.5103
155 P C -0.3851
156 V C 0.0453
157 T C -0.1508
158 V C -0.0168
159 T C -0.4020
160 W C 0.0000
161 N C -1.0527
162 S C -0.8090
163 G C -0.5972
164 S C -0.5124
165 L C -0.2451
166 S C -0.3550
167 S C -0.2879
168 G C -0.1347
169 V C 0.1196
170 H C -0.2585
171 T C -0.1952
172 F C 0.0000
173 P C -0.3071
174 A C 0.1393
175 V C 0.3666
176 L C 0.4866
177 Q C -0.8350
178 S C -1.0665
179 D C -1.7932
180 L C -0.6490
181 Y C 0.0000
182 T C 0.0000
183 L C 0.0000
184 S C 0.0000
185 S C 0.0000
186 S C 0.0000
187 V C 0.0000
188 T C 0.1374
189 V C 0.0000
190 P C 0.0631
191 S C -0.3471
192 S C -0.5102
193 T C -0.7732
194 W C -0.5741
195 P C -0.6969
196 S C -1.2551
197 E C -2.0289
198 T C -1.2743
199 V C 0.0000
200 T C -1.5873
201 C C 0.0000
202 N C -1.5735
203 V C 0.0000
204 A C -0.8388
205 H C 0.0000
206 P C -0.6595
207 A C -0.3907
208 S C -0.4665
209 S C -0.7086
210 T C -0.8800
211 K C -2.0494
212 V C -1.5693
213 D C -2.6369
214 K C -1.9767
215 K C -2.0320
216 I C 0.0000
217 V C 0.1487
218 P C -0.6274
219 R C -1.5411
4 A A 0.1048
5 A A -0.0472
6 S A -0.2494
7 I A -0.2668
8 Q A -0.7399
9 T A -0.5017
10 T A -0.3697
11 V A -1.0111
12 N A -2.0192
13 T A -1.4086
14 L A -1.1336
15 S A -1.5516
16 E A -2.3535
17 R A -1.8283
18 I A 0.0000
19 S A -1.6054
20 S A -2.1481
21 K A 0.0000
22 L A 0.0000
23 E A -3.2820
24 Q A -3.3116
25 E A -3.4384
26 A A 0.0000
27 N A -2.4990
28 A A 0.0000
29 S A -0.8506
30 A A -0.6223
31 Q A -0.2556
32 T A 0.0000
33 K A -0.1563
34 C A -0.4473
35 D A 0.0000
36 I A 0.0000
37 E A -0.3328
38 I A -0.3787
39 G A -0.7101
40 N A -1.0370
41 F A 0.0000
42 Y A 0.3472
43 I A 0.0000
44 R A -2.1079
45 Q A -2.1925
46 N A -2.0808
47 H A -1.8681
48 G A -1.3950
49 C A 0.0000
50 N A -1.6926
51 I A -0.1999
52 T A 0.0310
53 V A 0.6421
54 K A -0.1818
55 N A -0.4877
56 M A 0.0000
57 C A 0.0000
58 S A 0.0000
59 A A 0.0000
60 D A 0.0000
61 A A 0.0000
62 D A -2.2729
63 A A -1.9779
64 Q A 0.0000
65 L A 0.0000
66 D A -2.6047
67 A A 0.0000
68 V A 0.0000
69 L A 0.0000
70 S A -1.1342
71 A A 0.0000
72 A A 0.0000
73 T A -0.6252
74 E A -0.9097
75 T A -0.5276
76 Y A -0.1651
77 S A -0.5822
78 G A -0.7237
79 L A -0.6723
80 T A -0.9910
81 P A -1.2756
82 E A -1.9075
83 Q A -1.0488
84 K A -0.7937
85 A A -0.3666
86 Y A 0.5545
87 V A 0.0000
88 P A -0.1396
89 A A -0.0106
90 M A -0.0583
91 F A 0.0000
92 T A -0.8280
93 A A -0.4985
94 A A -0.3572
95 L A -0.5078
96 N A -1.3386
97 I A -0.9107
98 Q A -1.4248
99 T A -0.9897
100 S A -0.3223
101 V A -0.0672
102 N A -1.2018
103 T A -1.1159
104 V A 0.0000
105 V A -0.8967
106 R A -2.3776
107 D A -1.9803
108 F A 0.0000
109 E A -2.5127
110 N A -2.7167
111 Y A -1.7314
112 V A 0.0000
113 K A -2.7023
114 Q A -2.3354
115 T A -1.2659
116 C A 0.0000
117 N A -1.6242
118 S A -0.9783
119 S A -0.6677
120 A A -0.3997
121 V A -0.4166
122 V A -0.5816
123 D A -1.8746
124 N A -1.4653
125 K A -1.3283
126 L A 0.4728
127 K A 0.4143
128 I A 1.1642
129 Q A -0.0519
130 N A -0.6210
131 V A 0.0000
132 I A 0.9887
133 I A 0.0000
134 D A -1.2739
135 E A -1.6842
136 C A 0.0000
137 Y A -0.6054
138 G A -0.9831
139 A A -0.5339
140 P A -0.7138
141 G A -0.7391
142 S A -0.9073
143 P A -1.1503
144 T A 0.0000
145 N A -1.9741
146 L A 0.0000
147 E A -0.8458
148 F A 0.0000
149 I A 0.0000
150 N A 0.0000
151 T A 0.0000
152 G A 0.0000
153 S A 0.0000
154 S A 0.0000
155 K A -0.7938
156 G A 0.0000
157 N A 0.0000
158 C A -0.2047
159 A A 0.0000
160 I A 0.0000
161 K A -0.6775
162 A A 0.0000
163 L A -0.1624
164 M A 0.0000
165 Q A -0.4650
166 L A 0.0000
167 T A -0.1619
168 T A 0.0000
169 K A 0.0000
170 A A 0.0000
171 T A 0.0000
172 T A -0.1588
173 Q A 0.1156
174 I A 1.1839
175 A A 0.1460
176 P A -0.4619
177 R A -0.9104
178 Q A -0.3367
179 V A 1.2023
180 A A 0.6104
181 G A -0.1470
182 T A 0.1581
183 G A -0.2212
184 V A 0.5811
185 Q A -0.7098
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Laboratory of Theory of Biopolymers 2018