Project name: L1R_FINAL_MATURED_2

Status: done

Started: 2026-04-28 19:11:25
Settings
Chain sequence(s) A: DMVMSQSPSSLAVSAGEKVSMSCKSSQTLLNSRTRKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYYCKQWYNLWTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERAAGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNEC
C: AASIQTTVNTLSERISSKLEQEANASAQTKCDIEIGNFYIRQNHGCNITVKNMCSADADAQLDAVLSAATETYSGLTPEQKAYVPAMFTAALNIQTSVNTVVRDFENYVKQTCNSSAVVDNKLKIQNVIIDECYGAPGSPTNLEFINTGSSKGNCAIKALMQLTTKATTQIAPRQVAGTGVQ
B: QVQLQQSGAELAKPGASVKMSCKASGYTFTRYWMHWVKQRPGQGLEWIGYIRPSTGYTEYNQKFKDKATLTADKSSSTVYMQLSSLTSEDSAVYYCARTTVDGYDFAYWGQGTLVTVSAAKTTAPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPR
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]                                                (00:00:00)
[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                                          (00:06:26)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:31)
Show buried residues

Minimal score value
-3.9338
Maximal score value
1.6397
Average score
-0.7259
Total score value
-450.0434

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 A -1.2571
2 M A 0.3664
3 V A 0.7947
4 M A 0.0000
5 S A -0.5787
6 Q A 0.0000
7 S A -0.8852
8 P A -0.5628
9 S A -0.7597
10 S A -0.7852
11 L A 0.0000
12 A A -0.6956
13 V A 0.0000
14 S A -1.4432
15 A A -1.3913
16 G A -1.4054
17 E A -2.3042
18 K A -2.4662
19 V A -1.1588
20 S A -0.6018
21 M A 0.0000
22 S A -1.0035
23 C A 0.0000
24 K A -2.3576
25 S A 0.0000
26 S A -1.2184
27 Q A -0.8071
28 T A -0.4991
29 L A 0.0000
30 L A -0.4130
31 N A -1.2523
32 S A -1.8150
33 R A -2.5972
34 T A -2.1086
35 R A -2.7053
36 K A -1.7173
37 N A 0.0000
38 Y A 0.3043
39 L A 0.0000
40 A A 0.0000
41 W A 0.0000
42 Y A 0.0000
43 Q A 0.0000
44 Q A -1.1532
45 K A -1.6606
46 P A -1.2729
47 G A -1.3788
48 Q A -2.1116
49 S A -1.4320
50 P A 0.0000
51 K A -1.3377
52 L A 0.0000
53 L A 0.0000
54 I A 0.0000
55 Y A 0.0510
56 W A -0.0614
57 A A 0.0000
58 S A -0.4979
59 T A -0.4459
60 R A -1.2300
61 E A -0.9522
62 S A -0.7327
63 G A -0.9296
64 V A -1.0420
65 P A -1.3137
66 D A -2.1727
67 R A -1.6649
68 F A 0.0000
69 T A -0.7661
70 G A -0.4159
71 S A -0.6660
72 G A -1.1614
73 S A -1.0380
74 G A -0.9095
75 T A -1.5255
76 D A -2.5710
77 F A 0.0000
78 T A -0.9107
79 L A 0.0000
80 T A -0.5246
81 I A 0.0000
82 S A -1.7057
83 S A -1.7660
84 V A 0.0000
85 Q A -1.6497
86 A A -2.2187
87 E A -2.6540
88 D A 0.0000
89 L A -1.2590
90 A A 0.0000
91 V A -0.5283
92 Y A 0.0000
93 Y A -0.2492
94 C A 0.0000
95 K A 0.0000
96 Q A 0.0000
97 W A 0.0000
98 Y A 1.3101
99 N A 0.5346
100 L A 0.3959
101 W A 0.0000
102 T A 0.0000
103 F A 0.0000
104 G A 0.0000
105 G A -0.6161
106 G A -0.7765
107 T A 0.0000
108 K A -1.1000
109 L A 0.0000
110 E A -1.1654
111 I A 0.0000
112 K A -2.0455
113 R A -1.9386
114 A A -1.3802
115 D A -2.4538
116 A A -1.4522
117 A A -0.7885
118 P A 0.0000
119 T A -0.3791
120 V A 0.0000
121 S A -0.0254
122 I A 0.0940
123 F A 0.0000
124 P A 0.0000
125 P A 0.0000
126 S A 0.0000
127 S A -0.9238
128 E A -1.4676
129 Q A 0.0000
130 L A -0.9860
131 T A -0.7490
132 S A -0.7787
133 G A -1.1317
134 G A -1.0601
135 A A 0.0000
136 S A 0.0000
137 V A 0.0000
138 V A 0.0000
139 C A 0.0000
140 F A 0.0000
141 L A 0.0000
142 N A -0.6312
143 N A -1.3093
144 F A 0.0000
145 Y A 0.0000
146 P A -2.3193
147 K A -2.7063
148 D A -2.8700
149 I A -1.7711
150 N A -2.0150
151 V A -0.8065
152 K A -1.6320
153 W A 0.0000
154 K A -2.0590
155 I A -1.9457
156 D A -2.6189
157 G A -1.9717
158 S A -2.1024
159 E A -2.7033
160 R A -1.6480
161 A A -0.5591
162 A A -0.1342
163 G A -0.0037
164 V A 0.1745
165 L A 0.0421
166 N A -0.3789
167 S A -0.0189
168 W A 0.0866
169 T A -0.4861
170 D A -1.4050
171 Q A 0.0000
172 D A -2.5223
173 S A -2.6359
174 K A -3.4446
175 D A -3.3441
176 S A 0.0000
177 T A 0.0000
178 Y A 0.0000
179 S A 0.0000
180 M A 0.0000
181 S A 0.0000
182 S A 0.0000
183 T A 0.0000
184 L A 0.0000
185 T A -0.0420
186 L A 0.0000
187 T A -1.6582
188 K A -2.5498
189 D A -3.4097
190 E A -2.6990
191 Y A 0.0000
192 E A -3.9338
193 R A -3.6178
194 H A -2.8572
195 N A -2.5936
196 S A -1.7987
197 Y A 0.0000
198 T A 0.0000
199 C A 0.0000
200 E A -0.4095
201 A A 0.0000
202 T A -1.0211
203 H A 0.0000
204 K A -2.7525
205 T A -1.4757
206 S A -0.7716
207 T A -0.6186
208 S A -0.3084
209 P A -0.3052
210 I A 0.7364
211 V A 0.9004
212 K A -0.2928
213 S A -0.4102
214 F A 0.0000
215 N A -1.7628
216 R A -2.1685
217 N A -2.5986
218 E A -2.4157
219 C A -1.1247
1 Q B -0.6633
2 V B 0.4424
3 Q B -0.7046
4 L B 0.0000
5 Q B -1.9484
6 Q B -1.5237
7 S B -1.2197
8 G B -0.9535
9 A B -0.5789
10 E B -0.9299
11 L B -0.6485
12 A B 0.0000
13 K B -2.0721
14 P B -1.2604
15 G B -1.1402
16 A B -0.9352
17 S B -1.1879
18 V B 0.0000
19 K B -2.1276
20 M B 0.0000
21 S B -0.8522
22 C B 0.0000
23 K B -1.6951
24 A B -0.9947
25 S B -0.4903
26 G B -0.2530
27 Y B 0.1190
28 T B -0.3097
29 F B 0.0000
30 T B -0.8229
31 R B -0.4843
32 Y B 0.1959
33 W B 0.0000
34 M B 0.0000
35 H B 0.0000
36 W B 0.0000
37 V B 0.0000
38 K B -0.6376
39 Q B -0.9421
40 R B -1.5611
41 P B -1.1456
42 G B -1.4361
43 Q B -2.1611
44 G B -1.3507
45 L B 0.0000
46 E B -0.9749
47 W B 0.0000
48 I B 0.0000
49 G B 0.0000
50 Y B 0.0000
51 I B 0.0000
52 R B -0.2685
53 P B 0.0000
54 S B -0.9427
55 T B -0.3755
56 G B -0.2679
57 Y B 0.1040
58 T B -0.1416
59 E B -0.7764
60 Y B -1.5456
61 N B -1.7908
62 Q B -3.0449
63 K B -3.1358
64 F B 0.0000
65 K B -3.6559
66 D B -3.2108
67 K B -2.1967
68 A B 0.0000
69 T B -1.1817
70 L B 0.0000
71 T B -0.2113
72 A B -0.7084
73 D B -1.6105
74 K B -2.2665
75 S B -1.3195
76 S B -1.1780
77 S B -1.3926
78 T B 0.0000
79 V B 0.0000
80 Y B -0.3758
81 M B 0.0000
82 Q B -1.4604
83 L B 0.0000
84 S B -1.1677
85 S B -1.0506
86 L B 0.0000
87 T B -1.1559
88 S B -1.3458
89 E B -2.1264
90 D B 0.0000
91 S B -0.6680
92 A B 0.0000
93 V B -0.0998
94 Y B 0.0000
95 Y B 0.0000
96 C B 0.0000
97 A B 0.0000
98 R B 0.0000
99 T B 0.0000
100 T B 0.7520
101 V B 0.8912
102 D B 0.0371
103 G B 0.0000
104 Y B 0.0000
105 D B 0.0000
106 F B 0.0000
107 A B 0.2735
108 Y B 0.1950
109 W B 0.0000
110 G B 0.0000
111 Q B -1.8175
112 G B -0.9805
113 T B 0.0000
114 L B -0.1860
115 V B 0.0000
116 T B -0.5364
117 V B -0.8079
118 S B -1.0306
119 A B -1.0175
120 A B -1.2765
121 K B -1.8547
122 T B -0.8573
123 T B -0.3967
124 A B -0.3735
125 P B 0.0000
126 S B -0.3542
127 V B 0.0000
128 Y B -0.6954
129 P B 0.0000
130 L B 0.0000
131 A B 0.0000
132 P B -0.1451
133 G B -0.7120
134 S B -0.8312
135 A B -0.6871
136 A B -0.8180
137 Q B -1.5050
138 T B -1.1909
139 N B -1.4506
140 S B -0.3937
141 M B 0.5344
142 V B 0.0000
143 T B 0.0000
144 L B 0.0000
145 G B 0.0000
146 C B 0.0000
147 L B 0.0000
148 V B 0.0000
149 K B -0.3387
150 G B -0.4433
151 Y B 0.0000
152 F B 0.0000
153 P B 0.0000
154 E B -0.6482
155 P B -0.3797
156 V B -0.1052
157 T B -0.0329
158 V B 0.1163
159 T B -0.0855
160 W B 0.0000
161 N B -1.0057
162 S B -0.7679
163 G B -0.7207
164 S B -0.5808
165 L B -0.2185
166 S B -0.3116
167 S B -0.2481
168 G B -0.0283
169 V B 0.1617
170 H B -0.3375
171 T B 0.0718
172 F B 0.0000
173 P B -0.0331
174 A B 0.1228
175 V B 0.1360
176 L B -0.0950
177 Q B -0.9450
178 S B -1.1203
179 D B -1.6646
180 L B -0.7679
181 Y B -0.1664
182 T B -0.2000
183 L B 0.2868
184 S B 0.0000
185 S B 0.0000
186 S B 0.0000
187 V B 0.0000
188 T B 0.1908
189 V B 0.0000
190 P B -0.1511
191 S B -0.5969
192 S B -0.6921
193 T B -0.8311
194 W B 0.0000
195 P B -0.5430
196 S B -1.2334
197 E B -2.0223
198 T B -1.0604
199 V B 0.0000
200 T B -1.0204
201 C B 0.0000
202 N B 0.0000
203 V B 0.0000
204 A B -0.8033
205 H B 0.0000
206 P B -0.7385
207 A B -0.4332
208 S B -0.4254
209 S B -0.7123
210 T B -0.9279
211 K B -1.9277
212 V B -1.3087
213 D B -2.1695
214 K B -1.6649
215 K B -1.4112
216 I B 0.0000
217 V B 0.7674
218 P B -0.3682
219 R B -1.4594
4 A C -0.0008
5 A C -0.3918
6 S C -0.2163
7 I C 0.0000
8 Q C -1.0936
9 T C -0.8546
10 T C -0.8652
11 V C -1.2935
12 N C -2.3485
13 T C -1.4990
14 L C 0.0000
15 S C -1.9164
16 E C -2.6658
17 R C -2.1557
18 I C 0.0000
19 S C -1.6320
20 S C -2.1270
21 K C -2.7196
22 L C 0.0000
23 E C -2.9062
24 Q C -2.8424
25 E C -2.9698
26 A C 0.0000
27 N C -1.2936
28 A C -1.2310
29 S C 0.0000
30 A C -0.8874
31 Q C -0.8997
32 T C 0.0000
33 K C -1.4804
34 C C -1.1766
35 D C -1.6746
36 I C 0.0000
37 E C -0.9399
38 I C 0.0000
39 G C -0.8583
40 N C -0.7329
41 F C 0.3587
42 Y C 1.0280
43 I C -0.2689
44 R C -2.0466
45 Q C -2.5798
46 N C -2.3588
47 H C -1.6210
48 G C -1.3606
49 C C 0.0000
50 N C -1.4831
51 I C -0.6445
52 T C -0.7765
53 V C -0.3010
54 K C -0.8188
55 N C -0.8216
56 M C 0.0000
57 C C 0.0000
58 S C -0.5493
59 A C 0.0000
60 D C 0.0000
61 A C -1.2313
62 D C -2.3014
63 A C 0.0000
64 Q C 0.0000
65 L C 0.0000
66 D C -2.5760
67 A C 0.0000
68 V C 0.0000
69 L C 0.0000
70 S C -1.3815
71 A C 0.0000
72 A C 0.0000
73 T C -1.2444
74 E C -1.6677
75 T C 0.0000
76 Y C -0.5152
77 S C -0.9557
78 G C -1.0042
79 L C 0.0000
80 T C -1.0700
81 P C -1.3986
82 E C -2.0992
83 Q C -1.4021
84 K C -0.7665
85 A C -0.3555
86 Y C -0.1235
87 V C 0.0000
88 P C 0.1674
89 A C -0.0664
90 M C 0.0000
91 F C 0.0000
92 T C -0.5673
93 A C -0.4562
94 A C 0.0000
95 L C -0.5322
96 N C -1.2010
97 I C -0.6057
98 Q C -1.2783
99 T C -0.7573
100 S C -0.0554
101 V C 0.8791
102 N C -0.7637
103 T C -1.1488
104 V C 0.0000
105 V C 0.0000
106 R C -2.7381
107 D C -2.2957
108 F C 0.0000
109 E C -3.1029
110 N C -2.9356
111 Y C -1.8030
112 V C 0.0000
113 K C -2.6418
114 Q C -2.5614
115 T C -1.5053
116 C C 0.0000
117 N C -1.8555
118 S C -0.9926
119 S C -0.6659
120 A C -0.5299
121 V C 0.1784
122 V C -0.7395
123 D C -1.8325
124 N C -1.9023
125 K C -2.2672
126 L C -1.4521
127 K C -1.4682
128 I C 0.1113
129 Q C -0.6429
130 N C -0.7316
131 V C 0.0000
132 I C 1.6397
133 I C 0.0000
134 D C -0.9873
135 E C -1.8761
136 C C 0.0000
137 Y C -1.0368
138 G C 0.0000
139 A C -0.4039
140 P C -0.5905
141 G C -0.7648
142 S C -0.8957
143 P C -1.2046
144 T C -1.1521
145 N C -2.0153
146 L C 0.0000
147 E C -2.4353
148 F C 0.0000
149 I C 0.0000
150 N C 0.0000
151 T C 0.0000
152 G C -0.6623
153 S C 0.0000
154 S C -0.6681
155 K C -1.1174
156 G C 0.0000
157 N C 0.0000
158 C C 0.0000
159 A C 0.0000
160 I C 0.0000
161 K C -0.5623
162 A C 0.0000
163 L C -0.1399
164 M C 0.0000
165 Q C -0.5952
166 L C 0.0000
167 T C 0.0000
168 T C 0.0000
169 K C -0.7680
170 A C 0.0000
171 T C -0.1698
172 T C -0.2555
173 Q C -0.1392
174 I C 0.1040
175 A C -0.4839
176 P C -1.2813
177 R C -2.4361
178 Q C -2.0566
179 V C -0.9412
180 A C -0.4687
181 G C -0.6613
182 T C -0.7832
183 G C -0.6695
184 V C 0.4467
185 Q C -0.5352
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Laboratory of Theory of Biopolymers 2018