Project name: PodJ4 [mutate: LA34A, VA81A, VA83A, VA126A, LA158A]

Status: done

Started: 2026-03-26 16:52:02
Settings
Chain sequence(s) A: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
C: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
B: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
D: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
input PDB
Selected Chain(s) A,B,C,D
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VA83A,VA81A,LA158A,VA126A,LA34A
Energy difference between WT (input) and mutated protein (by FoldX) 0.9712 kcal/mol
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                                        (00:00:00)
[INFO]       FoldX:    Building mutant model                                                       (00:05:56)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:06:14)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:11:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:50)
Show buried residues

Minimal score value
-2.2374
Maximal score value
1.6525
Average score
-0.584
Total score value
-425.1397

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 M A 1.3294
2 L A 1.6508
3 G A -0.1744
4 A A 0.2958
5 V A 1.4462
6 E A -1.5043
7 T A -0.3916
8 A A -0.1879
9 N A -1.3073
10 P A -0.4695
11 A A 0.0031
12 T A -0.1280
13 G A -0.4087
14 V A 0.0190
15 Q A -1.0529
16 E A -1.9646
17 G A -0.3717
18 L A 0.0000
19 D A -1.8189
20 S A -0.4854
21 L A 0.0000
22 A A 0.0164
23 A A 0.0526
24 T A -0.0280
25 L A 0.0000
26 T A -0.2304
27 Q A -1.3473
28 K A -1.0114
29 M A -0.1695
30 E A -0.7882
31 A A -0.0962
32 A A 0.0000
33 R A -0.2114
34 A A -0.2839 mutated: LA34A
35 E A -1.5502
36 M A 0.0000
37 A A 0.0000
38 A A -0.1485
39 K A -1.0091
40 L A 0.0000
41 R A -0.9798
42 E A -1.9416
43 S A -0.3503
44 A A -0.0859
45 D A -0.5683
46 G A -0.4173
47 R A -0.6133
48 F A 0.0000
49 D A -2.1170
50 R A -2.1620
51 M A 0.0000
52 E A -0.5041
53 R A -1.9990
54 K A -1.0219
55 L A 0.0000
56 G A -0.5806
57 E A -1.8655
58 M A 0.0000
59 A A 0.0227
60 A A 0.0271
61 H A -0.1709
62 V A 0.0000
63 Q A -0.9143
64 A A -0.1406
65 A A -0.0410
66 E A -0.5009
67 Q A -1.5766
68 R A -2.0477
69 S A -0.3692
70 A A -0.1614
71 Q A -0.9975
72 A A -0.1721
73 I A 0.0000
74 E A -1.7309
75 R A -2.0938
76 M A 0.0000
77 G A -0.4581
78 R A -2.1524
79 E A -1.9567
80 I A 0.0000
81 A A -0.0334 mutated: VA81A
82 G A -0.5069
83 A A -0.0530 mutated: VA83A
84 A A -0.3106
85 D A -1.8163
86 A A -0.2952
87 F A 0.0000
88 N A -0.8415
89 R A -1.9994
90 R A -0.8666
91 V A 0.0000
92 H A -0.9824
93 A A -0.1365
94 A A -0.0271
95 E A -0.2625
96 S A -0.4730
97 R A -1.4314
98 N A 0.0000
99 A A -0.0077
100 S A -0.1901
101 A A -0.0257
102 I A 0.0000
103 E A -2.0456
104 Q A -1.5272
105 V A 0.0000
106 G A -0.3407
107 G A -0.4461
108 E A -0.4335
109 V A 0.0000
110 A A -0.3018
111 R A -1.8015
112 I A -0.1279
113 A A 0.0489
114 A A 0.0228
115 S A -0.0397
116 V A 0.0000
117 E A -0.9666
118 H A -1.2199
119 K A -0.8465
120 L A 0.0000
121 N A -1.6035
122 R A -2.1188
123 A A -0.3585
124 D A -0.2217
125 S A -0.1454
126 A A -0.0073 mutated: VA126A
127 Q A 0.0000
128 A A -0.1891
129 Q A -1.1615
130 A A -0.1985
131 L A 0.0000
132 E A -2.1247
133 K A -2.0263
134 L A 0.0000
135 G A -0.0788
136 G A -0.4100
137 E A -1.7606
138 I A 0.0000
139 A A -0.3123
140 R A -1.8029
141 I A -0.1192
142 T A 0.0000
143 E A -2.0468
144 K A -1.5913
145 L A 0.0000
146 A A -0.5026
147 E A -2.0704
148 R A -1.7323
149 I A 0.0000
150 G A 0.0000
151 S A -0.0656
152 A A 0.0000
153 E A -0.4772
154 R A -2.0502
155 R A -2.1471
156 N A 0.0000
157 A A 0.0202
158 A A 0.0519 mutated: LA158A
159 A A 0.0213
160 I A 0.0000
161 D A -2.1152
162 D A -2.1090
163 V A 0.0000
164 G A -0.5186
165 E A -1.5691
166 Q A -0.5169
167 V A 0.0000
168 A A -0.4558
169 R A -1.8408
170 V A 0.0000
171 T A -0.3368
172 E A -2.0392
173 R A -1.5199
174 L A -0.0732
175 N A -0.4320
176 Q A -1.2876
177 R A -0.5181
178 H A -0.6794
179 E A -2.2000
180 R A -2.2029
181 S A -0.5329
182 A A 0.0194
1 M B 1.3289
2 L B 1.6501
3 G B -0.1730
4 A B 0.2976
5 V B 1.4447
6 E B -1.5029
7 T B -0.3954
8 A B -0.1890
9 N B -1.3077
10 P B -0.4716
11 A B 0.0025
12 T B -0.1119
13 G B -0.3028
14 V B 0.0293
15 Q B -1.0392
16 E B -1.9539
17 G B 0.0000
18 L B 0.0000
19 D B -1.8158
20 S B -0.4687
21 L B 0.0000
22 A B 0.0162
23 A B 0.0536
24 T B -0.0229
25 L B 0.0000
26 T B -0.2268
27 Q B -1.3307
28 K B -0.9450
29 M B 0.0000
30 E B -0.4405
31 A B -0.0362
32 A B -0.0170
33 R B 0.0365
34 L B 0.9675
35 E B -1.0174
36 M B 0.0000
37 A B 0.0000
38 A B -0.1717
39 K B -1.0995
40 L B -0.2093
41 R B -1.1977
42 E B -1.9872
43 S B -0.3575
44 A B -0.1180
45 D B -0.7160
46 G B -0.3608
47 R B -0.7707
48 F B 0.0000
49 D B -2.1178
50 R B -2.1627
51 M B 0.0000
52 E B -0.5131
53 R B -1.9681
54 K B -0.8389
55 L B 0.0000
56 G B -0.5429
57 E B -1.8586
58 M B 0.0000
59 A B 0.0292
60 A B 0.0296
61 H B -0.1697
62 V B 0.0000
63 Q B -0.9588
64 A B -0.1500
65 A B -0.0296
66 E B -0.3932
67 Q B -1.3274
68 R B -2.0228
69 S B -0.3689
70 A B -0.0917
71 Q B -0.5899
72 A B -0.0951
73 I B 0.0000
74 E B -1.6327
75 R B -2.0766
76 M B 0.0000
77 G B -0.3785
78 R B -2.0790
79 E B -1.6252
80 I B 0.0000
81 V B 1.5951
82 G B -0.1359
83 V B 0.1621
84 A B -0.0836
85 D B -1.6807
86 A B -0.2679
87 F B 0.0000
88 N B -0.8230
89 R B -2.0076
90 R B -0.8841
91 V B -0.1093
92 H B -0.9532
93 A B -0.1517
94 A B -0.0495
95 E B -0.3676
96 S B -0.4550
97 R B -1.4567
98 N B -0.3932
99 A B -0.0564
100 S B -0.2092
101 A B -0.0257
102 I B 0.0000
103 E B -2.0453
104 Q B -1.5266
105 V B 0.0000
106 G B -0.3396
107 G B -0.4421
108 E B -0.4801
109 V B 0.0000
110 A B -0.3018
111 R B -1.8391
112 I B 0.0000
113 A B 0.0000
114 A B 0.0216
115 S B -0.0344
116 V B 0.0000
117 E B -0.7035
118 H B -1.1658
119 K B -0.8134
120 L B 0.0000
121 N B -1.6055
122 R B -2.1172
123 A B -0.4589
124 D B -0.7815
125 S B -0.2211
126 V B 0.5269
127 Q B 0.0000
128 A B -0.1911
129 Q B -1.1919
130 A B -0.2064
131 L B 0.0000
132 E B -2.1252
133 K B -2.0269
134 L B 0.0000
135 G B -0.0964
136 G B -0.3742
137 E B -1.5319
138 I B 0.0000
139 A B -0.3141
140 R B -1.7954
141 I B -0.0805
142 T B 0.0000
143 E B -2.0344
144 K B -1.5218
145 L B 0.0000
146 A B -0.5035
147 E B -2.0644
148 R B -1.6621
149 I B 0.0000
150 G B -0.2582
151 S B -0.0713
152 A B 0.0000
153 E B -0.5539
154 R B -2.1774
155 R B -1.9597
156 N B 0.0000
157 A B 0.2983
158 L B 1.5538
159 A B 0.2918
160 I B 0.0000
161 D B -2.1165
162 D B -2.1098
163 V B 0.0000
164 G B -0.5121
165 E B -1.5193
166 Q B -0.6086
167 V B 0.0000
168 A B -0.4559
169 R B -1.8414
170 V B 0.0000
171 T B -0.3355
172 E B -2.1310
173 R B -2.0649
174 L B 0.0000
175 N B -0.4196
176 Q B -1.2862
177 R B -0.5888
178 H B -0.8679
179 E B -2.2294
180 R B -2.2001
181 S B -0.5368
182 A B 0.0194
1 M C 1.3336
2 L C 1.6525
3 G C -0.1702
4 A C 0.3006
5 V C 1.4452
6 E C -1.5034
7 T C -0.3970
8 A C -0.1893
9 N C -1.3074
10 P C -0.4703
11 A C 0.0021
12 T C -0.1905
13 G C -0.3575
14 V C 0.0389
15 Q C -0.9831
16 E C -1.9521
17 G C -0.3700
18 L C 0.0000
19 D C -1.8178
20 S C -0.4795
21 L C 0.0000
22 A C 0.0000
23 A C 0.0515
24 T C -0.0287
25 L C 0.0000
26 T C -0.2289
27 Q C -1.3612
28 K C -1.1140
29 M C 0.0000
30 E C -0.5251
31 A C -0.0551
32 A C 0.0162
33 R C 0.0000
34 L C 1.0165
35 E C -1.0721
36 M C 0.0000
37 A C 0.0122
38 A C -0.1668
39 K C -1.1095
40 L C 0.0000
41 R C -1.1480
42 E C -1.9712
43 S C -0.3462
44 A C -0.0552
45 D C -0.4007
46 G C -0.4070
47 R C -0.5998
48 F C 0.0000
49 D C -1.5707
50 R C -2.0652
51 M C 0.0000
52 E C -1.2233
53 R C -2.0755
54 K C -0.7351
55 L C 0.0000
56 G C -0.4897
57 E C -1.8491
58 M C 0.0000
59 A C 0.0245
60 A C 0.0290
61 H C -0.1688
62 V C 0.0000
63 Q C -0.9488
64 A C -0.1479
65 A C -0.0283
66 E C -0.3908
67 Q C -1.3426
68 R C -1.9799
69 S C -0.3611
70 A C -0.0909
71 Q C -0.5988
72 A C -0.0964
73 I C 0.0000
74 E C -1.7402
75 R C -2.0966
76 M C 0.0000
77 G C -0.4172
78 R C -2.0629
79 E C -1.4990
80 I C 0.0000
81 V C 1.2105
82 G C -0.1655
83 V C 0.2635
84 A C -0.0178
85 D C -1.2144
86 A C -0.1744
87 F C 0.0000
88 N C -1.0477
89 R C -2.0717
90 R C -0.9958
91 V C 0.0000
92 H C -0.9875
93 A C -0.1641
94 A C 0.0088
95 E C 0.0000
96 S C -0.5329
97 R C -1.9034
98 N C -0.4597
99 A C -0.0484
100 S C -0.2083
101 A C -0.0258
102 I C 0.0000
103 E C -2.0456
104 Q C -1.5267
105 V C 0.0000
106 G C -0.3423
107 G C -0.4613
108 E C -0.5231
109 V C 0.0000
110 A C -0.2700
111 R C -1.6652
112 I C 0.0000
113 A C 0.0000
114 A C 0.0216
115 S C -0.0325
116 V C 0.0000
117 E C -0.6981
118 H C -1.1715
119 K C -0.8512
120 L C 0.0000
121 N C -1.6048
122 R C -2.1202
123 A C -0.3595
124 D C -0.2311
125 S C -0.0704
126 V C 0.4441
127 Q C 0.0000
128 A C -0.1959
129 Q C -1.1931
130 A C -0.2066
131 L C 0.0000
132 E C -2.1257
133 K C -2.0274
134 L C 0.0000
135 G C -0.0810
136 G C -0.3616
137 E C -1.4557
138 I C 0.0000
139 A C -0.3121
140 R C -1.7879
141 I C -0.0378
142 T C 0.0000
143 E C -2.0401
144 K C -1.5531
145 L C 0.0000
146 A C -0.5011
147 E C -2.0814
148 R C -1.7929
149 I C 0.0000
150 G C -0.0751
151 S C -0.0692
152 A C 0.0000
153 E C -0.5948
154 R C -2.1997
155 R C -2.0532
156 N C 0.0000
157 A C 0.2993
158 L C 1.5537
159 A C 0.2916
160 I C 0.0000
161 D C -2.1162
162 D C -2.1106
163 V C 0.0000
164 G C -0.5295
165 E C -1.6772
166 Q C -0.6313
167 V C 0.0000
168 A C -0.3053
169 R C -1.8405
170 V C 0.0000
171 T C -0.3383
172 E C -2.1511
173 R C -2.1694
174 L C 0.0000
175 N C -0.4145
176 Q C -1.4119
177 R C -1.2784
178 H C -0.9017
179 E C -2.2160
180 R C -2.2032
181 S C -0.5329
182 A C 0.0196
1 M D 1.3277
2 L D 1.6500
3 G D -0.1754
4 A D 0.2936
5 V D 1.4471
6 E D -1.5053
7 T D -0.3913
8 A D -0.1884
9 N D -1.3071
10 P D -0.4686
11 A D 0.0021
12 T D -0.1380
13 G D -0.4358
14 V D 0.0185
15 Q D -1.0141
16 E D -1.9505
17 G D 0.0000
18 L D 0.0000
19 D D -1.8188
20 S D -0.4846
21 L D 0.0000
22 A D 0.0000
23 A D 0.0524
24 T D -0.0234
25 L D 0.0000
26 T D -0.2305
27 Q D -1.3430
28 K D -1.0091
29 M D 0.0000
30 E D -0.5169
31 A D -0.0534
32 A D -0.0187
33 R D 0.0272
34 L D 0.8156
35 E D -1.6104
36 M D 0.0000
37 A D 0.0125
38 A D -0.2241
39 K D -1.4705
40 L D 0.0000
41 R D -1.3323
42 E D -2.0045
43 S D -0.3509
44 A D -0.1173
45 D D -0.7519
46 G D -0.5009
47 R D -0.3695
48 F D 0.0000
49 D D -2.0264
50 R D -1.6474
51 M D 0.0000
52 E D -0.5259
53 R D -1.9545
54 K D -0.7497
55 L D 0.0000
56 G D -0.6157
57 E D -1.8718
58 M D 0.0000
59 A D 0.0286
60 A D 0.0207
61 H D -0.2185
62 V D 0.0000
63 Q D -0.9442
64 A D -0.1492
65 A D -0.0299
66 E D -0.4366
67 Q D -1.5112
68 R D -1.7526
69 S D -0.3284
70 A D -0.1578
71 Q D -0.9186
72 A D -0.1571
73 I D 0.0000
74 E D -2.1476
75 R D -2.1675
76 M D 0.0000
77 G D 0.0000
78 R D -2.0461
79 E D -1.4893
80 I D 0.0000
81 V D 0.8324
82 G D -0.2096
83 V D 0.2385
84 A D -0.1749
85 D D -1.8779
86 A D -0.3074
87 F D 0.0000
88 N D -1.4216
89 R D -2.0734
90 R D -0.6668
91 V D -0.0674
92 H D -0.9553
93 A D -0.1674
94 A D -0.0319
95 E D -0.2506
96 S D -0.5138
97 R D -1.7767
98 N D -0.4399
99 A D -0.0347
100 S D -0.2056
101 A D -0.0255
102 I D 0.0000
103 E D -2.0452
104 Q D -1.5265
105 V D 0.0000
106 G D -0.3391
107 G D -0.4497
108 E D -0.4834
109 V D 0.0000
110 A D -0.3023
111 R D -1.8392
112 I D 0.0000
113 A D 0.0000
114 A D 0.0160
115 S D -0.0623
116 V D 0.0000
117 E D -0.6184
118 H D -1.1244
119 K D -0.6624
120 L D 0.0000
121 N D -1.5970
122 R D -2.0553
123 A D -0.4379
124 D D -0.7021
125 S D -0.2220
126 V D 0.4617
127 Q D -0.0207
128 A D -0.2154
129 Q D -1.1924
130 A D -0.2062
131 L D 0.0000
132 E D -2.1235
133 K D -2.0251
134 L D 0.0000
135 G D -0.0793
136 G D -0.3667
137 E D -1.5162
138 I D 0.0000
139 A D -0.3133
140 R D -1.7904
141 I D -0.0452
142 T D 0.0000
143 E D -2.1250
144 K D -2.0277
145 L D 0.0000
146 A D -0.5006
147 E D -1.9595
148 R D -1.1175
149 I D 0.0000
150 G D -0.1013
151 S D -0.1914
152 A D -0.0709
153 E D -0.5737
154 R D -2.1635
155 R D -1.8674
156 N D 0.0000
157 A D 0.3012
158 L D 1.5536
159 A D 0.2880
160 I D 0.0000
161 D D -2.1167
162 D D -2.1107
163 V D 0.0000
164 G D -0.4950
165 E D -1.4366
166 Q D -0.5019
167 V D 0.0000
168 A D -0.3087
169 R D -1.8408
170 V D 0.0000
171 T D -0.3380
172 E D -2.0182
173 R D -1.3904
174 L D -0.0282
175 N D -0.4212
176 Q D -1.2084
177 R D -0.8608
178 H D -0.9524
179 E D -2.2374
180 R D -2.2015
181 S D -0.5299
182 A D 0.0193
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Laboratory of Theory of Biopolymers 2018