Project name: REST_test

Status: done

Started: 2025-02-03 22:41:05
Settings
Chain sequence(s) A: MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDAAAAALAAAAWYNQTPNRAKRVITTFRTGTWDAYKNL
C: MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDAAAAALAAAAWYNQTPNRAKRVITTFRTGTWDAYKNL
B: MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDAAAAALAAAAWYNQTPNRAKRVITTFRTGTWDAYKNL
E: MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDAAAAALAAAAWYNQTPNRAKRVITTFRTGTWDAYKNL
D: MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCALINMVFQMGETGVAGFTNSLRMLQQKRWDAAAAALAAAAWYNQTPNRAKRVITTFRTGTWDAYKNL
input PDB
Selected Chain(s) A,C,B,E,D
Distance of aggregation 5 Å
FoldX usage Yes
Dynamic mode No
Automated mutations No
Mutated residues IW3A,NW2A
Energy difference between WT (input) and mutated protein (by FoldX) 5.45486 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                                        (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:17:51)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:18:33)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:24:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:25:04)
Show buried residues

Minimal score value
-2.2451
Maximal score value
1.3191
Average score
-0.4037
Total score value
-331.0334

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 0.4492
2 W A 0.4271 mutated: NW2A
3 W A 0.0000 mutated: IW3A
4 F A 0.0000
5 E A -1.2248
6 M A 0.0000
7 L A 0.0000
8 R A -1.1964
9 I A 1.2622
10 D A -0.1480
11 E A -1.2328
12 G A -0.5433
13 L A -0.0557
14 R A -1.4732
15 L A -0.1508
16 K A -1.4728
17 I A 0.0000
18 Y A -0.1350
19 K A -1.5715
20 D A -0.9976
21 T A -0.5107
22 E A -1.9059
23 G A -0.6875
24 Y A 0.0000
25 Y A -0.0610
26 T A 0.0000
27 I A 0.0000
28 G A 0.0000
29 I A 0.0000
30 G A -0.3847
31 H A -0.1524
32 L A 0.5883
33 L A 0.0000
34 T A -0.1588
35 K A -0.7635
36 S A 0.0000
37 P A -0.0319
38 S A 0.0000
39 L A 0.9053
40 N A -0.5509
41 A A 0.0000
42 A A 0.0000
43 K A -0.6296
44 S A -0.4428
45 E A -1.1636
46 L A 0.0000
47 D A -0.8616
48 K A -1.8403
49 A A -0.2272
50 I A 0.3197
51 G A -0.7998
52 R A -1.1849
53 N A -1.4327
54 C A 0.0000
55 N A -1.2858
56 G A -0.1195
57 V A 0.7529
58 I A 0.0000
59 T A -0.2429
60 K A -1.3262
61 D A -2.0889
62 E A -0.7832
63 A A 0.0000
64 E A -1.0573
65 K A -1.8221
66 L A 0.0000
67 F A 0.0000
68 N A -0.4726
69 Q A -1.2914
70 D A -0.4685
71 V A 0.0000
72 D A -0.7209
73 A A -0.1101
74 A A 0.0176
75 V A 0.0000
76 R A -1.8527
77 G A -0.6189
78 I A 0.0000
79 L A -0.1851
80 R A -1.8413
81 N A -0.5466
82 A A -0.3009
83 K A -1.6890
84 L A 0.0000
85 K A -0.9346
86 P A -0.3232
87 V A 0.0000
88 Y A 0.0000
89 D A -0.3148
90 S A -0.1045
91 L A 0.0000
92 D A -1.7876
93 A A -0.2702
94 V A 0.2783
95 R A -0.1437
96 R A 0.0000
97 C A 0.0000
98 A A 0.0000
99 L A 0.0000
100 I A 0.0000
101 N A 0.0000
102 M A 0.0000
103 V A 0.0000
104 F A 0.4076
105 Q A -0.1580
106 M A 0.2093
107 G A -0.2029
108 E A -0.7003
109 T A -0.2204
110 G A -0.1716
111 V A 0.0000
112 A A 0.0000
113 G A -0.2501
114 F A 0.2176
115 T A -0.2191
116 N A -1.4708
117 S A 0.0000
118 L A 0.0000
119 R A -1.9859
120 M A -0.2611
121 L A 0.0000
122 Q A -0.8791
123 Q A -1.4645
124 K A -1.6737
125 R A -2.0151
126 W A -0.6845
127 D A -1.7468
128 A A -0.3117
129 A A 0.0000
130 A A 0.0000
131 A A 0.0637
132 A A 0.0267
133 L A 0.0000
134 A A 0.0379
135 A A 0.0652
136 A A 0.0372
137 A A 0.0614
138 W A 0.0000
139 Y A -0.0353
140 N A -1.4459
141 Q A -1.4324
142 T A -0.2886
143 P A -0.4776
144 N A -1.4830
145 R A 0.0000
146 A A 0.0000
147 K A -1.6246
148 R A -0.9138
149 V A 0.0000
150 I A 0.0000
151 T A -0.2491
152 T A 0.0000
153 F A 0.0000
154 R A -1.8360
155 T A -0.4237
156 G A -0.1269
157 T A -0.0303
158 W A -0.1998
159 D A -1.7614
160 A A -0.3408
161 Y A 0.0000
162 K A -1.9216
163 N A -1.2872
164 L A 1.3160
1 M B 0.6291
2 N B -0.1659
3 I B 0.0000
4 F B 0.0000
5 E B -0.3643
6 M B 0.0000
7 L B 0.0000
8 R B -0.6926
9 I B 0.5378
10 D B 0.0000
11 E B -1.1611
12 G B -0.4222
13 L B -0.0223
14 R B -1.6949
15 L B -0.1807
16 K B -1.4618
17 I B -0.0045
18 Y B 0.0168
19 K B -1.4027
20 D B -0.8185
21 T B -0.4155
22 E B -1.3316
23 G B -0.5564
24 Y B 0.0000
25 Y B 0.0000
26 T B 0.0000
27 I B 0.0000
28 G B 0.0000
29 I B 0.0000
30 G B -0.4612
31 H B -0.1090
32 L B 0.5554
33 L B 0.0000
34 T B -0.1023
35 K B -0.5064
36 S B 0.0000
37 P B 0.0000
38 S B 0.0000
39 L B 0.4087
40 N B -0.8842
41 A B -0.1720
42 A B 0.0000
43 K B -0.7121
44 S B -0.4073
45 E B -1.0154
46 L B 0.0000
47 D B -0.8352
48 K B -1.8420
49 A B -0.2909
50 I B 0.0000
51 G B -0.8168
52 R B -1.2363
53 N B -1.4444
54 C B 0.0000
55 N B -1.2730
56 G B 0.0000
57 V B 0.4953
58 I B 0.0000
59 T B -0.2727
60 K B -1.6292
61 D B -2.0634
62 E B -0.6076
63 A B 0.0000
64 E B -0.4547
65 K B -0.9734
66 L B 0.0000
67 F B 0.0000
68 N B -0.3509
69 Q B -1.2874
70 D B -0.5739
71 V B 0.0000
72 D B -0.5068
73 A B -0.2347
74 A B 0.0199
75 V B 0.0000
76 R B -1.8509
77 G B -0.6398
78 I B 0.0000
79 L B 0.0000
80 R B -1.9168
81 N B -0.6800
82 A B -0.1846
83 K B -0.8566
84 L B 0.0000
85 K B -0.8611
86 P B -0.3308
87 V B 0.0000
88 Y B 0.0000
89 D B -0.4374
90 S B -0.1346
91 L B 0.0000
92 D B -0.7776
93 A B -0.0726
94 V B 0.2594
95 R B 0.0000
96 R B 0.0000
97 C B 0.0000
98 A B 0.0000
99 L B 0.0000
100 I B 0.0000
101 N B 0.0000
102 M B 0.0000
103 V B 0.0000
104 F B 0.3377
105 Q B -0.3062
106 M B 0.0898
107 G B -0.3036
108 E B -0.9203
109 T B -0.2784
110 G B -0.1938
111 V B 0.0000
112 A B 0.0000
113 G B -0.4144
114 F B 0.1942
115 T B -0.2194
116 N B -1.4899
117 S B 0.0000
118 L B 0.0000
119 R B -1.9616
120 M B -0.1957
121 L B 0.0000
122 Q B -0.8631
123 Q B -1.6061
124 K B -2.0648
125 R B -2.0729
126 W B -0.4787
127 D B -1.7493
128 A B -0.3175
129 A B 0.0000
130 A B 0.0000
131 A B 0.0625
132 A B 0.0264
133 L B 0.0000
134 A B 0.0516
135 A B 0.0687
136 A B 0.0358
137 A B 0.0611
138 W B 0.0000
139 Y B 0.0415
140 N B -1.4377
141 Q B -1.4411
142 T B -0.2594
143 P B -0.2979
144 N B -1.2908
145 R B 0.0000
146 A B 0.0000
147 K B -1.5000
148 R B -0.5934
149 V B 0.0000
150 I B 0.0000
151 T B -0.2304
152 T B 0.0000
153 F B 0.0000
154 R B -1.8251
155 T B -0.3891
156 G B -0.0950
157 T B 0.0006
158 W B -0.1319
159 D B -1.7518
160 A B -0.3189
161 Y B 0.0000
162 K B -1.9255
163 N B -1.2962
164 L B 1.3191
1 M C 0.4229
2 N C -0.8719
3 I C 0.0000
4 F C 0.0000
5 E C -0.4498
6 M C 0.0000
7 L C 0.0000
8 R C -0.7618
9 I C 0.6164
10 D C -0.2889
11 E C -1.1955
12 G C -0.4021
13 L C 0.0401
14 R C -1.1867
15 L C -0.1434
16 K C -1.4825
17 I C 0.0247
18 Y C 0.0098
19 K C -1.2729
20 D C -0.8937
21 T C -0.4090
22 E C -1.2065
23 G C -0.5614
24 Y C 0.0000
25 Y C 0.0000
26 T C 0.0000
27 I C 0.0000
28 G C 0.0000
29 I C 0.0000
30 G C -0.2773
31 H C -0.0240
32 L C 0.8004
33 L C 0.0000
34 T C 0.0000
35 K C -0.3713
36 S C 0.0000
37 P C -0.0327
38 S C 0.0000
39 L C 0.7293
40 N C -0.2937
41 A C 0.0000
42 A C 0.0000
43 K C -0.8406
44 S C -0.4986
45 E C -0.8202
46 L C 0.0000
47 D C -0.8195
48 K C -1.7879
49 A C -0.2390
50 I C 0.2017
51 G C -0.5607
52 R C -1.1401
53 N C -1.4264
54 C C 0.0000
55 N C -1.2730
56 G C 0.0000
57 V C 0.4011
58 I C 0.0000
59 T C -0.2809
60 K C -1.5747
61 D C -2.0959
62 E C -0.6978
63 A C 0.0000
64 E C -0.8908
65 K C -1.7881
66 L C 0.0000
67 F C 0.0000
68 N C 0.0000
69 Q C -1.2731
70 D C -0.4900
71 V C 0.0000
72 D C -0.3493
73 A C -0.0158
74 A C 0.0180
75 V C 0.0000
76 R C -1.6115
77 G C -0.5889
78 I C 0.0000
79 L C -0.1932
80 R C -1.8429
81 N C -0.5183
82 A C -0.1362
83 K C -0.8574
84 L C 0.0000
85 K C -0.7737
86 P C -0.3728
87 V C 0.0000
88 Y C 0.0000
89 D C -0.7972
90 S C -0.2121
91 L C 0.0000
92 D C -0.8063
93 A C -0.0796
94 V C 0.2676
95 R C 0.0000
96 R C 0.0000
97 C C 0.0000
98 A C 0.0000
99 L C 0.0000
100 I C 0.0000
101 N C 0.0000
102 M C 0.0000
103 V C 0.0000
104 F C 0.4084
105 Q C -0.2166
106 M C 0.1727
107 G C -0.2281
108 E C -0.5265
109 T C -0.1965
110 G C -0.1882
111 V C 0.0000
112 A C -0.0797
113 G C -0.4115
114 F C 0.1821
115 T C -0.2341
116 N C -1.4734
117 S C 0.0000
118 L C 0.0000
119 R C -1.9445
120 M C -0.4995
121 L C 0.0000
122 Q C -0.8296
123 Q C -1.2984
124 K C -2.2141
125 R C -2.1149
126 W C -0.6675
127 D C -1.7505
128 A C -0.3001
129 A C 0.0000
130 A C 0.0171
131 A C 0.0662
132 A C 0.0222
133 L C 0.0000
134 A C 0.0378
135 A C 0.0645
136 A C 0.0339
137 A C 0.0607
138 W C 0.0000
139 Y C 0.0459
140 N C -1.4218
141 Q C -1.4270
142 T C -0.2676
143 P C -0.3661
144 N C -1.4515
145 R C 0.0000
146 A C 0.0000
147 K C -1.7249
148 R C -1.0000
149 V C 0.0000
150 I C 0.0553
151 T C -0.2521
152 T C 0.0000
153 F C 0.0000
154 R C -1.7866
155 T C -0.3791
156 G C -0.1083
157 T C -0.0081
158 W C -0.1339
159 D C -1.7514
160 A C -0.3173
161 Y C 0.0000
162 K C -1.9219
163 N C -1.2893
164 L C 1.3175
1 M D 0.3628
2 N D -0.3723
3 I D 0.0000
4 F D 0.0000
5 E D -0.5917
6 M D 0.0000
7 L D 0.0000
8 R D -0.6744
9 I D 0.6970
10 D D -0.3799
11 E D -1.7512
12 G D -0.5146
13 L D -0.0501
14 R D -1.4490
15 L D -0.0451
16 K D -1.4731
17 I D -0.0334
18 Y D -0.0369
19 K D -1.7292
20 D D -0.7688
21 T D -0.5007
22 E D -1.8561
23 G D -0.6908
24 Y D 0.0000
25 Y D -0.0715
26 T D 0.0000
27 I D 0.0000
28 G D 0.0000
29 I D 0.0000
30 G D -0.4084
31 H D -0.0677
32 L D 0.5732
33 L D 0.0000
34 T D 0.0000
35 K D -0.8155
36 S D 0.0000
37 P D -0.0452
38 S D 0.0000
39 L D 1.0412
40 N D -0.1740
41 A D 0.0000
42 A D 0.0000
43 K D -0.4687
44 S D -0.2539
45 E D -0.6079
46 L D 0.0000
47 D D -0.8192
48 K D -1.8396
49 A D -0.2449
50 I D 0.1858
51 G D -0.7497
52 R D -1.1562
53 N D -1.4243
54 C D 0.0000
55 N D -1.2730
56 G D 0.0000
57 V D 0.4707
58 I D 0.0000
59 T D -0.3251
60 K D -1.7114
61 D D -2.0889
62 E D -0.5803
63 A D 0.0000
64 E D -0.6570
65 K D -1.0779
66 L D 0.0000
67 F D 0.0000
68 N D -0.3512
69 Q D -1.0227
70 D D -0.5486
71 V D 0.0000
72 D D -0.4318
73 A D -0.0244
74 A D 0.0070
75 V D 0.0000
76 R D -1.8637
77 G D -0.6390
78 I D 0.0000
79 L D -0.1796
80 R D -1.8672
81 N D -0.6726
82 A D -0.1501
83 K D -0.7427
84 L D 0.0000
85 K D -0.8554
86 P D -0.3336
87 V D 0.0000
88 Y D 0.0000
89 D D -0.5347
90 S D -0.1453
91 L D 0.0000
92 D D -0.9745
93 A D -0.1214
94 V D 0.2791
95 R D 0.0000
96 R D 0.0000
97 C D 0.0000
98 A D 0.0000
99 L D 0.0000
100 I D 0.0000
101 N D 0.0000
102 M D 0.0000
103 V D 0.0000
104 F D 0.4045
105 Q D -0.1991
106 M D 0.1562
107 G D -0.2691
108 E D -0.8917
109 T D -0.2895
110 G D -0.2416
111 V D 0.0000
112 A D -0.0754
113 G D -0.3160
114 F D 0.3682
115 T D -0.1936
116 N D -1.2788
117 S D 0.0000
118 L D 0.0000
119 R D -1.7368
120 M D -0.3434
121 L D 0.0000
122 Q D -0.9209
123 Q D -1.5861
124 K D -2.2451
125 R D -2.1145
126 W D -0.6234
127 D D -1.7436
128 A D -0.5245
129 A D 0.0000
130 A D 0.0000
131 A D 0.0618
132 A D 0.0284
133 L D 0.0000
134 A D 0.0280
135 A D 0.0632
136 A D 0.0334
137 A D 0.0816
138 W D 0.1877
139 Y D 0.0976
140 N D -1.4310
141 Q D -1.4424
142 T D -0.2616
143 P D -0.2728
144 N D -1.3816
145 R D 0.0000
146 A D 0.0000
147 K D -1.1974
148 R D -1.0852
149 V D 0.0000
150 I D 0.1913
151 T D 0.0082
152 T D 0.0000
153 F D 0.0000
154 R D -1.6800
155 T D -0.3751
156 G D -0.0970
157 T D -0.0440
158 W D -0.1876
159 D D -1.7564
160 A D -0.4364
161 Y D 0.0000
162 K D -1.9275
163 N D -1.2923
164 L D 1.3137
1 M E 0.3323
2 N E -0.5525
3 I E 0.0000
4 F E 0.0000
5 E E -1.0133
6 M E 0.0000
7 L E 0.0000
8 R E -0.8295
9 I E 1.2580
10 D E -0.2026
11 E E -1.5422
12 G E -0.6212
13 L E -0.1264
14 R E -1.7212
15 L E -0.3534
16 K E -1.5358
17 I E 0.0083
18 Y E 0.0427
19 K E -1.1303
20 D E -0.6899
21 T E -0.4410
22 E E -1.5514
23 G E -0.5553
24 Y E 0.0000
25 Y E 0.0000
26 T E 0.0000
27 I E 0.0000
28 G E 0.0000
29 I E 0.0000
30 G E -0.4969
31 H E -0.1655
32 L E 0.4442
33 L E 0.0000
34 T E 0.0000
35 K E -0.9193
36 S E 0.0000
37 P E -0.0263
38 S E 0.0000
39 L E 0.6549
40 N E -0.2702
41 A E 0.0000
42 A E 0.0000
43 K E -0.6534
44 S E -0.3755
45 E E -0.8457
46 L E 0.0000
47 D E -0.6881
48 K E -1.8102
49 A E -0.2923
50 I E 0.0000
51 G E -0.8887
52 R E -1.3586
53 N E -1.4695
54 C E 0.0000
55 N E -1.2730
56 G E 0.0000
57 V E 0.4630
58 I E 0.0000
59 T E -0.5324
60 K E -1.9577
61 D E -2.1743
62 E E -0.6466
63 A E 0.0000
64 E E -0.7361
65 K E -1.0281
66 L E 0.0000
67 F E 0.0000
68 N E -0.3659
69 Q E -1.2840
70 D E -0.5418
71 V E 0.0000
72 D E -0.1948
73 A E -0.1473
74 A E 0.0182
75 V E 0.0000
76 R E -1.6060
77 G E -0.6183
78 I E 0.0000
79 L E -0.2738
80 R E -1.8853
81 N E -0.6775
82 A E -0.1980
83 K E -1.0476
84 L E 0.0000
85 K E -1.0974
86 P E -0.3245
87 V E 0.0000
88 Y E 0.0000
89 D E -0.8439
90 S E -0.2093
91 L E 0.0000
92 D E -0.6077
93 A E -0.0441
94 V E 0.2463
95 R E 0.0000
96 R E 0.0000
97 C E 0.0000
98 A E 0.0000
99 L E 0.0000
100 I E 0.0000
101 N E 0.0000
102 M E 0.0000
103 V E 0.0000
104 F E 0.4501
105 Q E -0.1109
106 M E 0.1732
107 G E -0.2144
108 E E -0.6946
109 T E -0.2411
110 G E -0.2560
111 V E 0.0000
112 A E -0.0798
113 G E -0.4022
114 F E 0.2391
115 T E -0.2362
116 N E -1.2839
117 S E 0.0000
118 L E 0.0000
119 R E -1.8187
120 M E -0.4194
121 L E 0.0000
122 Q E -0.7991
123 Q E -1.4606
124 K E -1.4469
125 R E -1.9721
126 W E -0.6483
127 D E -1.7539
128 A E -0.3258
129 A E 0.0000
130 A E 0.0000
131 A E 0.0608
132 A E 0.0235
133 L E 0.0000
134 A E 0.0346
135 A E 0.0651
136 A E 0.0340
137 A E -0.0922
138 W E 0.0000
139 Y E 0.0573
140 N E -1.4287
141 Q E -1.4411
142 T E -0.2689
143 P E -0.4713
144 N E -1.3159
145 R E 0.0000
146 A E 0.0000
147 K E -1.7633
148 R E -0.6563
149 V E 0.0000
150 I E 0.0000
151 T E -0.1642
152 T E 0.0000
153 F E 0.0000
154 R E -1.2127
155 T E -0.3148
156 G E -0.1206
157 T E -0.0140
158 W E -0.1204
159 D E -1.7500
160 A E -0.3313
161 Y E 0.0000
162 K E -1.9310
163 N E -1.3001
164 L E 1.3162
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Laboratory of Theory of Biopolymers 2018