Project name: PodJ3 [mutate: LA34A, VA81A, VA126A, LA158A, AA159A] [mutate: VA83A, MA1B, LA2B, AA4B, VA5B, LA21B, LA34B, VA83B, VA81B, VA126B, QA127B, LA158B, MA1C, LA2C, VA5C, LA21C, LA34C, VA81C, VA83C, VA126C, QA127C, LA158C, MA1A, LA2A, VA5A, LA21A]

Status: done

Started: 2026-03-26 17:12:09
Settings
Chain sequence(s) A: MLGAVETANPATGVQEGLDSLAATLTQKMEAARAEMAAKLRESADGRFDRMERKLGEMAAHVQAAEQRSAQAIERMGREIAGVADAFNRRVHAAESRNASAIEQVGGEVARIAASVEHKLNRADSAQAQALEKLGGEIARITEKLAERIGSAERRNAAAIDDVGEQVARVTERLNQRHERSA
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 LA158B,LA34C,LA34B,LA158C,MA1A,LA2A,VA5A,QA127B,VA126B,LA2C,MA1C,VA5C,VA83A,LA21C,LA21A,VA81B,VA83B,VA81C,VA83C,LA21B,AA4B,VA5B,MA1B,LA2B,VA126C,QA127C
Energy difference between WT (input) and mutated protein (by FoldX) 9.59374 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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                                                       (00:04:19)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:05:11)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:09:11)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:15)
Show buried residues

Minimal score value
-2.3289
Maximal score value
0.079
Average score
-0.7005
Total score value
-382.4889

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 A A 0.0690 mutated: MA1A
2 A A -0.0168 mutated: LA2A
3 G A -0.4447
4 A A -0.0176
5 A A -0.2695 mutated: VA5A
6 E A -1.8221
7 T A -0.3958
8 A A -0.1897
9 N A -1.2894
10 P A -0.3731
11 A A -0.0123
12 T A -0.1505
13 G A -0.4456
14 V A -0.1136
15 Q A -1.4907
16 E A -2.0556
17 G A -0.4433
18 L A 0.0000
19 D A -1.8278
20 S A -0.5345
21 A A -0.0286 mutated: LA21A
22 A A 0.0239
23 A A 0.0489
24 T A -0.0550
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 -0.9643
31 A A -0.1212
32 A A -0.0667
33 R A -0.5599
34 A A -0.3160
35 E A -1.4858
36 M A 0.0000
37 A A 0.0181
38 A A -0.2662
39 K A -1.6647
40 L A -0.2832
41 R A -1.0955
42 E A -1.9899
43 S A -0.4715
44 A A -0.1620
45 D A -0.8342
46 G A -0.4162
47 R A -0.3963
48 F A 0.0000
49 D A -2.1166
50 R A -2.1377
51 M A -0.5273
52 E A -2.1266
53 R A -2.3097
54 K A -1.1109
55 L A 0.0000
56 G A -0.6709
57 E A -1.7923
58 M A 0.0000
59 A A 0.0289
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 -0.0631
66 E A -0.6452
67 Q A -1.6056
68 R A -2.0632
69 S A -0.3549
70 A A -0.1322
71 Q A -0.8606
72 A A -0.1017
73 I A -0.0633
74 E A -2.0249
75 R A -2.1573
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 -0.0080
82 G A -0.5375
83 A A -0.0467 mutated: VA83A
84 A A -0.2253
85 D A -1.3331
86 A A -0.1991
87 F A 0.0000
88 N A -0.8901
89 R A -2.1556
90 R A -1.4999
91 V A 0.0000
92 H A -0.9795
93 A A -0.1196
94 A A -0.0409
95 E A -0.3494
96 S A -0.3504
97 R A -0.7054
98 N A 0.0000
99 A A -0.0092
100 S A -0.2054
101 A A 0.0144
102 I A -0.1002
103 E A -1.9954
104 Q A -1.4935
105 V A -0.1847
106 G A -0.1403
107 G A -0.3463
108 E A -1.2869
109 V A 0.0000
110 A A -0.2709
111 R A -1.7765
112 I A -0.0128
113 A A 0.0790
114 A A 0.0224
115 S A -0.0903
116 V A 0.0000
117 E A -1.1146
118 H A -1.3303
119 K A -1.1027
120 L A -0.2447
121 N A -1.5772
122 R A -2.0700
123 A A -0.6305
124 D A -1.7768
125 S A -0.4114
126 A A -0.0028
127 Q A -0.1639
128 A A -0.2228
129 Q A -1.1914
130 A A -0.1620
131 L A -0.0992
132 E A -2.0864
133 K A -2.0285
134 L A 0.0000
135 G A -0.1446
136 G A -0.3167
137 E A -1.1433
138 I A 0.0000
139 A A -0.2947
140 R A -1.7891
141 I A -0.0619
142 T A -0.2905
143 E A -2.1276
144 K A -2.0277
145 L A 0.0000
146 A A -0.3207
147 E A -2.0532
148 R A -1.6397
149 I A 0.0000
150 G A -0.1481
151 S A -0.0846
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 0.0366
159 A A 0.0556
160 I A -0.1185
161 D A -2.0860
162 D A -2.1115
163 V A 0.0000
164 G A -0.5495
165 E A -1.5684
166 Q A -0.7434
167 V A 0.0000
168 A A -0.3533
169 R A -1.4790
170 V A 0.0000
171 T A -0.3113
172 E A -1.8053
173 R A -1.4364
174 L A 0.0000
175 N A -0.9108
176 Q A -0.8400
177 R A -1.3092
178 H A -1.2731
179 E A -2.2829
180 R A -2.2068
181 S A -0.5338
182 A A 0.0191
1 A B 0.0693 mutated: MA1B
2 A B -0.0175 mutated: LA2B
3 G B -0.4443
4 A B -0.0196 mutated: AA4B
5 A B -0.2739 mutated: VA5B
6 E B -1.8221
7 T B -0.4005
8 A B -0.1932
9 N B -1.2810
10 P B -0.3280
11 A B -0.0002
12 T B -0.2594
13 G B -0.4680
14 V B 0.0000
15 Q B -1.5122
16 E B -2.0518
17 G B -0.4109
18 L B -0.1811
19 D B -1.7975
20 S B -0.5320
21 A B -0.0277 mutated: LA21B
22 A B -0.1561
23 A B 0.0479
24 T B -0.0589
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 -0.9439
31 A B -0.1169
32 A B -0.0518
33 R B -0.4973
34 A B -0.3246 mutated: LA34B
35 E B -1.5987
36 M B 0.0000
37 A B 0.0190
38 A B -0.2180
39 K B -1.4329
40 L B 0.0000
41 R B -2.0349
42 E B -2.1359
43 S B -0.3661
44 A B -0.0572
45 D B -0.3571
46 G B -0.3874
47 R B -0.7951
48 F B 0.0000
49 D B -2.0900
50 R B -2.1577
51 M B 0.0000
52 E B -0.7898
53 R B -2.0780
54 K B -1.1794
55 L B 0.0000
56 G B -0.6727
57 E B -1.8820
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 -0.1156
73 I B -0.0648
74 E B -1.8350
75 R B -2.1216
76 M B 0.0000
77 G B -0.5214
78 R B -2.2044
79 E B -2.1870
80 I B 0.0000
81 A B -0.0059 mutated: VA81B
82 G B -0.5299
83 A B -0.0448 mutated: VA83B
84 A B -0.2735
85 D B -1.6624
86 A B -0.2537
87 F B 0.0000
88 N B -1.0072
89 R B -2.1132
90 R B -1.3072
91 V B 0.0000
92 H B -0.9807
93 A B -0.1249
94 A B -0.0792
95 E B -0.5605
96 S B -0.3947
97 R B -0.7858
98 N B 0.0000
99 A B -0.0235
100 S B -0.2080
101 A B 0.0162
102 I B -0.0880
103 E B -1.9922
104 Q B -1.4911
105 V B -0.0525
106 G B -0.1470
107 G B -0.3169
108 E B -1.1592
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 0.0195
115 S B -0.1038
116 V B 0.0000
117 E B -1.0944
118 H B -1.2594
119 K B -0.7574
120 L B 0.0000
121 N B -1.4846
122 R B -1.3999
123 A B -0.5211
124 D B -1.8255
125 S B -0.5223
126 A B 0.0228 mutated: VA126B
127 A B 0.0322 mutated: QA127B
128 A B -0.1628
129 Q B -1.1572
130 A B -0.1600
131 L B -0.1075
132 E B -2.0892
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 -0.2839
143 E B -2.1279
144 K B -2.0282
145 L B 0.0000
146 A B -0.3013
147 E B -2.0491
148 R B -1.6334
149 I B 0.0000
150 G B -0.0587
151 S B -0.0624
152 A B -0.0696
153 E B -0.6936
154 R B -2.2410
155 R B -2.1758
156 N B 0.0000
157 A B 0.0497
158 A B 0.0683 mutated: LA158B
159 A B 0.0652
160 I B -0.1040
161 D B -2.0819
162 D B -2.1099
163 V B 0.0000
164 G B -0.5828
165 E B -1.6906
166 Q B -0.6936
167 V B 0.0000
168 A B -0.2097
169 R B -1.3646
170 V B 0.0000
171 T B -0.3509
172 E B -2.0513
173 R B -1.5991
174 L B 0.0000
175 N B -1.4425
176 Q B -1.2555
177 R B -0.7387
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 A C 0.0691 mutated: MA1C
2 A C -0.0168 mutated: LA2C
3 G C -0.4446
4 A C -0.0181
5 A C -0.2673 mutated: VA5C
6 E C -1.8223
7 T C -0.4001
8 A C -0.1909
9 N C -1.2846
10 P C -0.3478
11 A C -0.0041
12 T C -0.1504
13 G C -0.4792
14 V C 0.0000
15 Q C -1.3089
16 E C -2.0187
17 G C -0.4542
18 L C 0.0000
19 D C -1.8268
20 S C -0.5358
21 A C -0.0271 mutated: LA21C
22 A C -0.1559
23 A C 0.0481
24 T C -0.0593
25 L C 0.0000
26 T C -0.2383
27 Q C -1.3826
28 K C -1.2154
29 M C 0.0000
30 E C -1.1191
31 A C -0.1515
32 A C -0.0457
33 R C -0.4448
34 A C -0.2841 mutated: LA34C
35 E C -1.5225
36 M C 0.0000
37 A C 0.0121
38 A C -0.2678
39 K C -1.6631
40 L C -0.2915
41 R C -1.1968
42 E C -1.9941
43 S C -0.3904
44 A C -0.2252
45 D C -1.2598
46 G C -0.4657
47 R C -0.2329
48 F C 0.0000
49 D C -1.6580
50 R C -2.0808
51 M C 0.0000
52 E C -2.1486
53 R C -2.3289
54 K C -1.2260
55 L C 0.0000
56 G C -0.6929
57 E C -1.8856
58 M C 0.0000
59 A C 0.0261
60 A C -0.0448
61 H C -0.5838
62 V C 0.0000
63 Q C -1.1953
64 A C -0.1979
65 A C -0.1009
66 E C -0.8334
67 Q C -1.6396
68 R C -2.0640
69 S C -0.3565
70 A C -0.1756
71 Q C -1.1871
72 A C -0.1525
73 I C -0.0668
74 E C -2.1067
75 R C -2.1723
76 M C 0.0000
77 G C -0.4909
78 R C -2.0490
79 E C -2.1608
80 I C 0.0000
81 A C -0.0074 mutated: VA81C
82 G C -0.5366
83 A C -0.0490 mutated: VA83C
84 A C -0.2167
85 D C -1.3416
86 A C -0.1880
87 F C 0.0000
88 N C -0.9688
89 R C -2.0201
90 R C -0.8016
91 V C 0.0000
92 H C -0.9851
93 A C -0.1502
94 A C -0.0386
95 E C -0.3033
96 S C -0.5290
97 R C -1.8708
98 N C 0.0000
99 A C -0.0251
100 S C -0.2079
101 A C 0.0177
102 I C -0.0904
103 E C -1.9939
104 Q C -1.4936
105 V C -0.1847
106 G C -0.1362
107 G C -0.3407
108 E C -1.2861
109 V C 0.0000
110 A C -0.2699
111 R C -1.7949
112 I C -0.1173
113 A C 0.0578
114 A C 0.0216
115 S C -0.0944
116 V C 0.0000
117 E C -1.1335
118 H C -1.3047
119 K C -0.9676
120 L C 0.0000
121 N C -1.6069
122 R C -2.0705
123 A C -0.4548
124 D C -0.8405
125 S C -0.3503
126 A C 0.0038 mutated: VA126C
127 A C 0.0242 mutated: QA127C
128 A C -0.1657
129 Q C -1.1001
130 A C -0.1456
131 L C -0.0953
132 E C -2.0872
133 K C -2.0010
134 L C -0.1726
135 G C -0.1439
136 G C -0.4423
137 E C -1.8171
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 -0.3002
147 E C -1.9589
148 R C -1.1257
149 I C 0.0000
150 G C 0.0000
151 S C -0.1986
152 A C -0.0891
153 E C -0.6648
154 R C -2.0255
155 R C -1.0080
156 N C 0.0000
157 A C 0.0522
158 A C 0.0681 mutated: LA158C
159 A C 0.0602
160 I C -0.1096
161 D C -2.0841
162 D C -2.1120
163 V C 0.0000
164 G C -0.5870
165 E C -1.8127
166 Q C -0.8333
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 -1.9236
173 R C -1.8690
174 L C 0.0000
175 N C -0.7810
176 Q C -0.7537
177 R C -0.5988
178 H C -0.9628
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