Project name: PodJ3 [mutate: LA34A, VA81A, VA126A, LA158A, AA159A]

Status: done

Started: 2026-03-26 16:55:53
Settings
Chain sequence(s) A: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
C: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
B: MLGAVETANPATGVQEGLDSLAATLTQKMEAARLEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIVGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSVQAQALEKLGGEIARITEKLAERIGSAERRNALAIDDVGEQVARVTERLNQRHERSA
input PDB
Selected Chain(s) A,B,C
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues VA81A,AA159A,LA158A,VA126A,LA34A
Energy difference between WT (input) and mutated protein (by FoldX) 0.532531 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                                                       (00:05:24)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:33)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:56)
Show buried residues

Minimal score value
-2.3251
Maximal score value
1.7135
Average score
-0.6345
Total score value
-346.4608

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 1.3313
2 L A 1.6511
3 G A -0.1707
4 A A 0.3008
5 V A 1.4448
6 E A -1.5029
7 T A -0.3958
8 A A -0.1897
9 N A -1.2896
10 P A -0.3747
11 A A -0.0126
12 T A -0.1505
13 G A -0.4456
14 V A -0.1136
15 Q A -1.4907
16 E A -2.0530
17 G A -0.4291
18 L A 0.0000
19 D A -1.8278
20 S A -0.5057
21 L A 0.1303
22 A A 0.0489
23 A A 0.0504
24 T A -0.0424
25 L A 0.0000
26 T A -0.2317
27 Q A -1.3408
28 K A -0.9965
29 M A 0.0000
30 E A -0.9640
31 A A -0.1212
32 A A -0.0663
33 R A -0.5575
34 A A -0.3142 mutated: LA34A
35 E A -1.4780
36 M A 0.0000
37 A A 0.0182
38 A A -0.2659
39 K A -1.6646
40 L A -0.2832
41 R A -1.0955
42 E A -1.9901
43 S A -0.4730
44 A A -0.1623
45 D A -0.8344
46 G A -0.4170
47 R A -0.3946
48 F A 0.0000
49 D A -2.1166
50 R A -2.1378
51 M A -0.5280
52 E A -2.1267
53 R A -2.3126
54 K A -1.1273
55 L A 0.0000
56 G A -0.6707
57 E A -1.8010
58 M A 0.0000
59 A A 0.0287
60 A A -0.1148
61 H A -0.9797
62 V A 0.0000
63 Q A -1.1948
64 A A -0.1950
65 A A -0.0611
66 E A -0.6341
67 Q A -1.6036
68 R A -2.0632
69 S A -0.3549
70 A A -0.1330
71 Q A -0.8651
72 A A -0.1024
73 I A -0.0617
74 E A -2.0158
75 R A -2.1556
76 M A 0.0000
77 G A -0.4641
78 R A -2.1955
79 E A -2.1893
80 I A 0.0000
81 A A -0.0083 mutated: VA81A
82 G A -0.4998
83 V A 0.1628
84 A A -0.1958
85 D A -1.3551
86 A A -0.2029
87 F A 0.0000
88 N A -0.9019
89 R A -2.1599
90 R A -1.5121
91 V A 0.0000
92 H A -0.9795
93 A A -0.1196
94 A A -0.0445
95 E A -0.3683
96 S A -0.3589
97 R A -0.7341
98 N A 0.0000
99 A A -0.0093
100 S A -0.2054
101 A A 0.0144
102 I A -0.1002
103 E A -1.9954
104 Q A -1.4934
105 V A -0.1837
106 G A -0.1400
107 G A -0.3454
108 E A -1.2867
109 V A 0.0000
110 A A -0.2706
111 R A -1.7758
112 I A -0.0094
113 A A 0.0796
114 A A 0.0206
115 S A -0.0999
116 V A 0.0000
117 E A -1.1146
118 H A -1.3072
119 K A -1.0006
120 L A 0.0000
121 N A -1.6050
122 R A -2.0699
123 A A -0.6353
124 D A -1.8042
125 S A -0.4148
126 A A 0.0077 mutated: VA126A
127 Q A -0.1093
128 A A -0.2175
129 Q A -1.1923
130 A A -0.1669
131 L A -0.1267
132 E A -2.0913
133 K A -2.0285
134 L A 0.0000
135 G A -0.1446
136 G A -0.3199
137 E A -1.1610
138 I A 0.0000
139 A A -0.2947
140 R A -1.7891
141 I A -0.0619
142 T A -0.2907
143 E A -2.1277
144 K A -2.0277
145 L A 0.0000
146 A A -0.3207
147 E A -2.0544
148 R A -1.6465
149 I A 0.0000
150 G A -0.1474
151 S A -0.0848
152 A A -0.1448
153 E A -1.1101
154 R A -2.3149
155 R A -2.1754
156 N A 0.0000
157 A A 0.0169
158 A A 0.0368 mutated: LA158A
159 A A 0.0556 mutated: AA159A
160 I A -0.1185
161 D A -2.0860
162 D A -2.1115
163 V A 0.0000
164 G A -0.5454
165 E A -1.5447
166 Q A -0.7343
167 V A 0.0000
168 A A -0.3472
169 R A -1.4560
170 V A 0.0000
171 T A -0.3113
172 E A -1.8032
173 R A -1.4244
174 L A 0.0000
175 N A -0.9070
176 Q A -0.8409
177 R A -1.3040
178 H A -1.2721
179 E A -2.2829
180 R A -2.2068
181 S A -0.5338
182 A A 0.0191
1 M B 1.3395
2 L B 1.6557
3 G B -0.1673
4 A B 0.3045
5 V B 1.4404
6 E B -1.4986
7 T B -0.4005
8 A B -0.1932
9 N B -1.2812
10 P B -0.3291
11 A B -0.0002
12 T B -0.2509
13 G B -0.4680
14 V B 0.0000
15 Q B -1.4292
16 E B -2.0356
17 G B -0.4331
18 L B 0.0000
19 D B -1.8269
20 S B -0.5012
21 L B 0.1393
22 A B -0.1304
23 A B 0.0475
24 T B -0.0564
25 L B 0.0000
26 T B -0.2355
27 Q B -1.3701
28 K B -1.1576
29 M B 0.0000
30 E B -0.6059
31 A B -0.0661
32 A B -0.0418
33 R B -0.1592
34 L B 0.9325
35 E B -1.3752
36 M B 0.0000
37 A B 0.0184
38 A B -0.2183
39 K B -1.4330
40 L B 0.0000
41 R B -2.0172
42 E B -2.1328
43 S B -0.3664
44 A B -0.0591
45 D B -0.3692
46 G B -0.3955
47 R B -0.7736
48 F B 0.0000
49 D B -2.0717
50 R B -2.1545
51 M B 0.0000
52 E B -0.7946
53 R B -2.0689
54 K B -1.1238
55 L B 0.0000
56 G B -0.6638
57 E B -1.8804
58 M B 0.0000
59 A B 0.0283
60 A B -0.0260
61 H B -0.4458
62 V B -0.1148
63 Q B -1.1609
64 A B -0.1973
65 A B -0.1885
66 E B -1.3059
67 Q B -1.7221
68 R B -2.0620
69 S B -0.3568
70 A B -0.1482
71 Q B -0.9083
72 A B -0.1157
73 I B -0.0648
74 E B -1.8350
75 R B -2.1216
76 M B 0.0000
77 G B -0.4555
78 R B -2.1926
79 E B -2.1862
80 I B 0.0000
81 V B 1.7097
82 G B -0.1766
83 V B 0.1552
84 A B -0.1823
85 D B -1.3231
86 A B -0.1925
87 F B 0.0000
88 N B -0.9575
89 R B -2.1095
90 R B -1.3022
91 V B 0.0000
92 H B -0.9807
93 A B -0.1252
94 A B -0.0740
95 E B -0.5309
96 S B -0.3866
97 R B -0.7702
98 N B 0.0000
99 A B -0.0223
100 S B -0.2079
101 A B 0.0162
102 I B -0.0868
103 E B -1.9920
104 Q B -1.4927
105 V B -0.0613
106 G B -0.1486
107 G B -0.3148
108 E B -1.1473
109 V B 0.0000
110 A B -0.2686
111 R B -1.7804
112 I B -0.0375
113 A B 0.0722
114 A B 0.0194
115 S B -0.1044
116 V B 0.0000
117 E B -1.2217
118 H B -1.2782
119 K B -0.7337
120 L B 0.0000
121 N B -1.4512
122 R B -1.2155
123 A B -0.4913
124 D B -1.8262
125 S B -0.2153
126 V B 1.7135
127 Q B 0.2148
128 A B -0.1878
129 Q B -1.1578
130 A B -0.1649
131 L B -0.1261
132 E B -2.0925
133 K B -2.0015
134 L B -0.1808
135 G B -0.1481
136 G B -0.4421
137 E B -1.8080
138 I B 0.0000
139 A B -0.2922
140 R B -1.7838
141 I B -0.0348
142 T B -0.2840
143 E B -2.1280
144 K B -2.0282
145 L B 0.0000
146 A B -0.3016
147 E B -2.0629
148 R B -1.7105
149 I B 0.0000
150 G B -0.2127
151 S B -0.0969
152 A B -0.0796
153 E B -0.7426
154 R B -2.2497
155 R B -2.1758
156 N B 0.0000
157 A B 0.2164
158 L B 1.0601
159 A B 0.2435
160 I B -0.1028
161 D B -2.0817
162 D B -2.1099
163 V B 0.0000
164 G B -0.5769
165 E B -1.6674
166 Q B -0.7416
167 V B 0.0000
168 A B -0.2061
169 R B -1.3434
170 V B 0.0000
171 T B -0.3509
172 E B -2.0256
173 R B -1.4553
174 L B 0.0000
175 N B -1.4092
176 Q B -1.0663
177 R B -0.7051
178 H B -1.3867
179 E B -2.3251
180 R B -2.2067
181 S B -0.5395
182 A B 0.0193
1 M C 1.3349
2 L C 1.6533
3 G C -0.1702
4 A C 0.3049
5 V C 1.4470
6 E C -1.5050
7 T C -0.4001
8 A C -0.1909
9 N C -1.2843
10 P C -0.3465
11 A C -0.0039
12 T C -0.1504
13 G C -0.4792
14 V C 0.0000
15 Q C -1.2209
16 E C -2.0029
17 G C -0.4542
18 L C 0.0000
19 D C -1.7014
20 S C -0.4845
21 L C 0.1293
22 A C -0.1189
23 A C 0.0474
24 T C -0.0593
25 L C 0.0000
26 T C -0.2383
27 Q C -1.3874
28 K C -1.2418
29 M C 0.0000
30 E C -0.5546
31 A C -0.0570
32 A C -0.0368
33 R C -0.0663
34 L C 1.1884
35 E C -1.2514
36 M C 0.0000
37 A C 0.0117
38 A C -0.2678
39 K C -1.6631
40 L C -0.2907
41 R C -1.1922
42 E C -1.9932
43 S C -0.3901
44 A C -0.2229
45 D C -1.2454
46 G C -0.4556
47 R C -0.2416
48 F C 0.0000
49 D C -1.6719
50 R C -2.0833
51 M C 0.0000
52 E C -1.9857
53 R C -2.3016
54 K C -1.2353
55 L C 0.0000
56 G C -0.6019
57 E C -1.8693
58 M C 0.0000
59 A C 0.0320
60 A C -0.0443
61 H C -0.5869
62 V C 0.0000
63 Q C -1.1953
64 A C -0.1981
65 A C -0.1017
66 E C -0.8367
67 Q C -1.6402
68 R C -2.0640
69 S C -0.3565
70 A C -0.1756
71 Q C -1.1871
72 A C -0.1527
73 I C -0.0668
74 E C -2.1067
75 R C -2.1723
76 M C 0.0000
77 G C -0.4230
78 R C -2.0181
79 E C -2.1476
80 I C 0.0000
81 V C 1.7079
82 G C -0.1847
83 V C 0.1425
84 A C -0.1377
85 D C -1.0643
86 A C -0.1377
87 F C 0.0000
88 N C -0.9332
89 R C -2.0187
90 R C -0.8016
91 V C 0.0000
92 H C -0.9854
93 A C -0.1520
94 A C -0.0393
95 E C -0.3062
96 S C -0.5296
97 R C -1.8708
98 N C 0.0000
99 A C -0.0250
100 S C -0.2079
101 A C 0.0172
102 I C -0.0929
103 E C -1.9943
104 Q C -1.4931
105 V C -0.1917
106 G C -0.1482
107 G C -0.3563
108 E C -1.3618
109 V C 0.0000
110 A C -0.2699
111 R C -1.7937
112 I C -0.1105
113 A C 0.0590
114 A C 0.0186
115 S C -0.1109
116 V C 0.0000
117 E C -1.1236
118 H C -1.2943
119 K C -0.9197
120 L C 0.0000
121 N C -1.6069
122 R C -2.0722
123 A C -0.4396
124 D C -0.7035
125 S C -0.1451
126 V C 0.9509
127 Q C 0.0136
128 A C -0.1986
129 Q C -1.0948
130 A C -0.1484
131 L C -0.1039
132 E C -2.0887
133 K C -2.0010
134 L C -0.1726
135 G C -0.1440
136 G C -0.4410
137 E C -1.8079
138 I C 0.0000
139 A C -0.3058
140 R C -1.7761
141 I C 0.0150
142 T C -0.2754
143 E C -2.1276
144 K C -2.0277
145 L C 0.0000
146 A C -0.3005
147 E C -1.9582
148 R C -1.1216
149 I C 0.0000
150 G C -0.1996
151 S C -0.2407
152 A C -0.0987
153 E C -0.7059
154 R C -2.0225
155 R C -0.9505
156 N C 0.0000
157 A C 0.2853
158 L C 1.4386
159 A C 0.3089
160 I C -0.1171
161 D C -2.0854
162 D C -2.1120
163 V C 0.0000
164 G C -0.5870
165 E C -1.8118
166 Q C -0.8278
167 V C 0.0000
168 A C -0.2131
169 R C -1.5264
170 V C 0.0000
171 T C -0.3136
172 E C -1.9266
173 R C -1.8855
174 L C 0.0000
175 N C -0.7863
176 Q C -0.7849
177 R C -0.6104
178 H C -0.9639
179 E C -2.2488
180 R C -2.2064
181 S C -0.5368
182 A C 0.0196
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Laboratory of Theory of Biopolymers 2018