Project name: REST_test

Status: done

Started: 2025-02-03 22:48:05
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
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]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:17:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:17:44)
Show buried residues

Minimal score value
-2.2539
Maximal score value
1.3191
Average score
-0.4054
Total score value
-332.4217

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 0.4930
2 N A -0.3565
3 I A 0.0000
4 F A -0.0484
5 E A -1.1986
6 M A 0.0000
7 L A 0.0000
8 R A -1.2390
9 I A 1.1990
10 D A -0.1664
11 E A -1.2762
12 G A -0.5612
13 L A -0.0705
14 R A -1.3988
15 L A 0.0571
16 K A -1.4127
17 I A 0.0000
18 Y A -0.1237
19 K A -1.5027
20 D A -0.9845
21 T A -0.5107
22 E A -1.9059
23 G A -0.6799
24 Y A 0.0000
25 Y A -0.0521
26 T A 0.0000
27 I A 0.0000
28 G A 0.0000
29 I A 0.0000
30 G A -0.4020
31 H A -0.1793
32 L A 0.5776
33 L A 0.0000
34 T A -0.1597
35 K A -0.7675
36 S A 0.0000
37 P A -0.0321
38 S A 0.0000
39 L A 0.8944
40 N A -0.5005
41 A A 0.0000
42 A A 0.0000
43 K A -0.6284
44 S A -0.4446
45 E A -1.1810
46 L A 0.0000
47 D A -0.8714
48 K A -1.8422
49 A A -0.2269
50 I A 0.3198
51 G A -0.8001
52 R A -1.1805
53 N A -1.4319
54 C A 0.0000
55 N A -1.2840
56 G A -0.0809
57 V A 0.9109
58 I A 0.0000
59 T A -0.2500
60 K A -1.3580
61 D A -2.1033
62 E A -0.7197
63 A A 0.0000
64 E A -1.0010
65 K A -1.1810
66 L A 0.0000
67 F A 0.0000
68 N A -0.5659
69 Q A -1.3118
70 D A -0.4839
71 V A 0.0000
72 D A -0.9517
73 A A -0.1472
74 A A 0.0194
75 V A 0.0000
76 R A -1.8532
77 G A -0.6214
78 I A 0.0000
79 L A -0.1768
80 R A -1.8396
81 N A -0.5466
82 A A -0.3009
83 K A -1.6890
84 L A 0.0000
85 K A -0.9578
86 P A -0.3262
87 V A 0.0000
88 Y A 0.0000
89 D A -0.3119
90 S A -0.1054
91 L A 0.0000
92 D A -1.7870
93 A A -0.2635
94 V A 0.2985
95 R A -0.1431
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 0.4119
105 Q A -0.2123
106 M A 0.1937
107 G A -0.2029
108 E A -0.7170
109 T A -0.2235
110 G A -0.1703
111 V A 0.0000
112 A A 0.0000
113 G A -0.2515
114 F A 0.2089
115 T A -0.2218
116 N A -1.4710
117 S A 0.0000
118 L A 0.0000
119 R A -1.9827
120 M A -0.2432
121 L A 0.0000
122 Q A -0.8791
123 Q A -1.4515
124 K A -1.6113
125 R A -2.0027
126 W A -0.6793
127 D A -1.7459
128 A A -0.3126
129 A A 0.0000
130 A A 0.0000
131 A A 0.0634
132 A A 0.0254
133 L A 0.0000
134 A A 0.0379
135 A A 0.0653
136 A A 0.0374
137 A A 0.0614
138 W A 0.0000
139 Y A -0.0284
140 N A -1.4461
141 Q A -1.4329
142 T A -0.2766
143 P A -0.4003
144 N A -1.4723
145 R A 0.0000
146 A A 0.0000
147 K A -1.6989
148 R A -1.1188
149 V A 0.0000
150 I A 0.0000
151 T A -0.2494
152 T A 0.0000
153 F A 0.0000
154 R A -1.8353
155 T A -0.4231
156 G A -0.1270
157 T A -0.0311
158 W A -0.1956
159 D A -1.7606
160 A A -0.3410
161 Y A 0.0000
162 K A -1.9216
163 N A -1.2872
164 L A 1.3160
1 M B 0.6294
2 N B -0.1644
3 I B 0.0000
4 F B 0.0000
5 E B -0.3648
6 M B 0.0000
7 L B 0.0000
8 R B -0.7041
9 I B 0.5336
10 D B 0.0000
11 E B -1.2318
12 G B -0.4872
13 L B 0.0169
14 R B -1.4833
15 L B -0.1360
16 K B -1.4220
17 I B -0.0025
18 Y B -0.0027
19 K B -1.5872
20 D B -0.8711
21 T B -0.4135
22 E B -1.3039
23 G B -0.5682
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 -0.4619
31 H B -0.1104
32 L B 0.5670
33 L B 0.0000
34 T B -0.1009
35 K B -0.4986
36 S B 0.0000
37 P B -0.0324
38 S B 0.0000
39 L B 0.6303
40 N B -1.1757
41 A B -0.2389
42 A B 0.0000
43 K B -0.7078
44 S B -0.4017
45 E B -1.0776
46 L B 0.0000
47 D B -0.8325
48 K B -1.8416
49 A B -0.2912
50 I B 0.0000
51 G B -0.8211
52 R B -1.2604
53 N B -1.4490
54 C B 0.0000
55 N B -1.2730
56 G B 0.0000
57 V B 0.7741
58 I B 0.0000
59 T B -0.2721
60 K B -1.6291
61 D B -2.0636
62 E B -0.6071
63 A B 0.0000
64 E B -0.4506
65 K B -0.9593
66 L B 0.0000
67 F B 0.0000
68 N B -0.3530
69 Q B -1.2861
70 D B -0.5648
71 V B 0.0000
72 D B -0.5122
73 A B -0.2357
74 A B 0.0199
75 V B 0.0000
76 R B -1.8511
77 G B -0.6413
78 I B 0.0000
79 L B 0.0000
80 R B -1.9170
81 N B -0.6800
82 A B -0.1873
83 K B -0.8702
84 L B 0.0000
85 K B -0.8520
86 P B -0.3264
87 V B 0.0000
88 Y B 0.0000
89 D B -0.4390
90 S B -0.1438
91 L B 0.0000
92 D B -0.8236
93 A B -0.0803
94 V B 0.2608
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 0.3423
105 Q B -0.2729
106 M B 0.0844
107 G B -0.3058
108 E B -0.9203
109 T B -0.2778
110 G B -0.1919
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 -1.9614
120 M B -0.1950
121 L B 0.0000
122 Q B -0.8837
123 Q B -1.6451
124 K B -2.2479
125 R B -2.1056
126 W B -0.4807
127 D B -1.7497
128 A B -0.3176
129 A B 0.0000
130 A B 0.0166
131 A B 0.0636
132 A B 0.0265
133 L B 0.0000
134 A B 0.0518
135 A B 0.0688
136 A B 0.0360
137 A B 0.0611
138 W B 0.0000
139 Y B 0.0499
140 N B -1.4357
141 Q B -1.4415
142 T B -0.2636
143 P B -0.3094
144 N B -1.2930
145 R B 0.0000
146 A B 0.0000
147 K B -1.5400
148 R B -0.6107
149 V B 0.0000
150 I B 0.0000
151 T B -0.2327
152 T B 0.0000
153 F B 0.0000
154 R B -1.8534
155 T B -0.3935
156 G B -0.0953
157 T B 0.0005
158 W B -0.1319
159 D B -1.7519
160 A B -0.3192
161 Y B 0.0000
162 K B -1.9255
163 N B -1.2962
164 L B 1.3191
1 M C 0.4262
2 N C -0.8713
3 I C 0.0000
4 F C 0.0000
5 E C -0.4458
6 M C 0.0000
7 L C 0.0000
8 R C -0.7860
9 I C 0.6409
10 D C -0.2655
11 E C -1.0984
12 G C -0.3812
13 L C 0.0532
14 R C -1.0944
15 L C -0.0942
16 K C -1.4634
17 I C 0.0256
18 Y C 0.0122
19 K C -1.2821
20 D C -0.8829
21 T C -0.4351
22 E C -1.3626
23 G C -0.5931
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 -0.2667
31 H C -0.0191
32 L C 0.8092
33 L C 0.0000
34 T C 0.0000
35 K C -0.3791
36 S C 0.0000
37 P C -0.0329
38 S C 0.0000
39 L C 0.7270
40 N C -0.2876
41 A C 0.0000
42 A C 0.0000
43 K C -0.8589
44 S C -0.5009
45 E C -0.8278
46 L C 0.0000
47 D C -0.8195
48 K C -1.7879
49 A C -0.2383
50 I C 0.2047
51 G C -0.5602
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 0.5047
58 I C 0.0000
59 T C -0.2697
60 K C -1.5120
61 D C -2.0920
62 E C -0.7056
63 A C 0.0000
64 E C -0.9461
65 K C -1.7993
66 L C 0.0000
67 F C 0.0000
68 N C 0.0000
69 Q C -1.2739
70 D C -0.4887
71 V C 0.0000
72 D C -0.3598
73 A C -0.0190
74 A C 0.0176
75 V C 0.0000
76 R C -1.7229
77 G C -0.6084
78 I C 0.0000
79 L C -0.1964
80 R C -1.8438
81 N C -0.5224
82 A C -0.1387
83 K C -0.8665
84 L C 0.0000
85 K C -0.7902
86 P C -0.3779
87 V C 0.0000
88 Y C 0.0000
89 D C -0.8178
90 S C -0.2177
91 L C 0.0000
92 D C -0.7221
93 A C -0.0634
94 V C 0.2331
95 R C -0.1288
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 0.4161
105 Q C -0.1895
106 M C 0.1753
107 G C -0.2254
108 E C -0.5140
109 T C -0.1942
110 G C -0.1889
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 -0.5048
121 L C 0.0000
122 Q C -0.8361
123 Q C -1.3484
124 K C -2.2238
125 R C -2.1171
126 W C -0.6779
127 D C -1.7526
128 A C -0.3004
129 A C 0.0000
130 A C 0.0171
131 A C 0.0661
132 A C 0.0220
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 0.0433
140 N C -1.4221
141 Q C -1.4273
142 T C -0.2710
143 P C -0.3767
144 N C -1.4598
145 R C 0.0000
146 A C 0.0000
147 K C -1.7861
148 R C -1.0005
149 V C 0.0000
150 I C 0.0489
151 T C -0.2500
152 T C 0.0000
153 F C 0.0000
154 R C -1.7783
155 T C -0.3763
156 G C -0.1053
157 T C -0.0076
158 W C -0.1339
159 D C -1.7515
160 A C -0.3178
161 Y C 0.0000
162 K C -1.9219
163 N C -1.2893
164 L C 1.3175
1 M D 0.3624
2 N D -0.3747
3 I D 0.0000
4 F D 0.0000
5 E D -0.5922
6 M D 0.0000
7 L D 0.0000
8 R D -0.6618
9 I D 0.6665
10 D D -0.3696
11 E D -1.7145
12 G D -0.5050
13 L D -0.0470
14 R D -1.4329
15 L D -0.0448
16 K D -1.4721
17 I D -0.0302
18 Y D -0.0267
19 K D -1.7271
20 D D -0.7678
21 T D -0.5007
22 E D -1.8544
23 G D -0.6817
24 Y D 0.0000
25 Y D -0.0771
26 T D 0.0000
27 I D 0.0000
28 G D 0.0000
29 I D 0.0000
30 G D -0.3909
31 H D -0.0667
32 L D 0.5698
33 L D 0.0000
34 T D 0.0000
35 K D -0.8197
36 S D 0.0000
37 P D -0.0405
38 S D 0.0000
39 L D 1.0837
40 N D -0.2766
41 A D 0.0000
42 A D 0.0000
43 K D -0.4639
44 S D -0.2524
45 E D -0.6173
46 L D 0.0000
47 D D -0.8192
48 K D -1.8396
49 A D -0.2440
50 I D 0.1914
51 G D -0.7447
52 R D -1.1345
53 N D -1.4204
54 C D 0.0000
55 N D -1.2730
56 G D 0.0000
57 V D 0.4813
58 I D 0.0000
59 T D -0.3146
60 K D -1.6553
61 D D -2.0797
62 E D -0.5867
63 A D 0.0000
64 E D -0.6392
65 K D -1.0451
66 L D 0.0000
67 F D 0.0000
68 N D -0.3370
69 Q D -0.9173
70 D D -0.5364
71 V D 0.0000
72 D D -0.3901
73 A D -0.0164
74 A D 0.0069
75 V D 0.0000
76 R D -1.8638
77 G D -0.6395
78 I D 0.0000
79 L D -0.1726
80 R D -1.8634
81 N D -0.6607
82 A D -0.1464
83 K D -0.7349
84 L D 0.0000
85 K D -0.8679
86 P D -0.3361
87 V D 0.0000
88 Y D 0.0000
89 D D -0.5374
90 S D -0.1456
91 L D 0.0000
92 D D -1.0161
93 A D -0.1283
94 V D 0.2850
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 0.4016
105 Q D -0.1914
106 M D 0.1493
107 G D -0.2708
108 E D -0.8917
109 T D -0.2893
110 G D -0.2404
111 V D 0.0000
112 A D -0.0758
113 G D -0.3189
114 F D 0.3633
115 T D -0.1942
116 N D -1.2788
117 S D 0.0000
118 L D 0.0000
119 R D -1.7716
120 M D -0.3531
121 L D 0.0000
122 Q D -0.9114
123 Q D -1.5854
124 K D -2.2539
125 R D -2.1157
126 W D -0.6219
127 D D -1.7430
128 A D -0.5242
129 A D 0.0000
130 A D 0.0000
131 A D 0.0618
132 A D 0.0285
133 L D 0.0000
134 A D 0.0277
135 A D 0.0632
136 A D 0.0333
137 A D 0.0603
138 W D 0.0000
139 Y D 0.0651
140 N D -1.4334
141 Q D -1.4423
142 T D -0.2603
143 P D -0.2698
144 N D -1.3760
145 R D 0.0000
146 A D 0.0000
147 K D -1.1501
148 R D -1.0673
149 V D 0.0000
150 I D 0.1923
151 T D 0.0084
152 T D 0.0000
153 F D 0.0000
154 R D -1.6892
155 T D -0.3801
156 G D -0.1004
157 T D -0.0445
158 W D -0.1876
159 D D -1.7565
160 A D -0.4356
161 Y D 0.0000
162 K D -1.9275
163 N D -1.2923
164 L D 1.3137
1 M E 0.3269
2 N E -0.5567
3 I E 0.0000
4 F E 0.0245
5 E E -1.1230
6 M E 0.0000
7 L E 0.0000
8 R E -1.4786
9 I E 1.0637
10 D E -0.2111
11 E E -1.5065
12 G E -0.6778
13 L E -0.1177
14 R E -1.5883
15 L E -0.2811
16 K E -1.5193
17 I E 0.0113
18 Y E 0.0521
19 K E -1.1550
20 D E -0.6639
21 T E -0.4349
22 E E -1.5515
23 G E -0.5559
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 -0.4967
31 H E -0.1655
32 L E 0.4394
33 L E 0.0000
34 T E 0.0000
35 K E -0.9289
36 S E 0.0000
37 P E -0.0263
38 S E 0.0000
39 L E 0.6444
40 N E -0.2670
41 A E -0.0709
42 A E 0.0000
43 K E -0.6497
44 S E -0.3824
45 E E -0.8945
46 L E 0.0000
47 D E -0.6879
48 K E -1.8096
49 A E -0.2893
50 I E 0.0000
51 G E -0.8809
52 R E -1.3166
53 N E -1.4615
54 C E 0.0000
55 N E -1.2730
56 G E 0.0000
57 V E 0.5369
58 I E 0.0000
59 T E -0.5361
60 K E -2.0416
61 D E -2.1854
62 E E -0.6297
63 A E 0.0000
64 E E -0.7227
65 K E -1.0053
66 L E 0.0000
67 F E 0.0000
68 N E -0.3697
69 Q E -1.2841
70 D E -0.5385
71 V E 0.0000
72 D E -0.1916
73 A E -0.1493
74 A E 0.0183
75 V E 0.0000
76 R E -1.6310
77 G E -0.6225
78 I E 0.0000
79 L E -0.2721
80 R E -1.8828
81 N E -0.6651
82 A E -0.1976
83 K E -1.0587
84 L E 0.0000
85 K E -1.0903
86 P E -0.3163
87 V E 0.0000
88 Y E 0.0000
89 D E -0.8537
90 S E -0.2178
91 L E 0.0000
92 D E -0.6473
93 A E -0.0515
94 V E 0.2475
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 0.4478
105 Q E -0.1104
106 M E 0.1721
107 G E -0.2165
108 E E -0.7049
109 T E -0.2431
110 G E -0.2560
111 V E 0.0000
112 A E -0.0796
113 G E -0.4038
114 F E 0.2323
115 T E -0.2283
116 N E -1.2820
117 S E 0.0000
118 L E 0.0000
119 R E -1.8193
120 M E -0.4188
121 L E 0.0000
122 Q E -0.7588
123 Q E -1.4446
124 K E -1.4026
125 R E -1.9633
126 W E -0.6475
127 D E -1.7538
128 A E -0.3282
129 A E 0.0000
130 A E 0.0000
131 A E 0.0609
132 A E 0.0237
133 L E 0.0000
134 A E 0.0345
135 A E 0.0651
136 A E 0.0340
137 A E -0.0922
138 W E 0.0000
139 Y E 0.0541
140 N E -1.4293
141 Q E -1.4415
142 T E -0.2693
143 P E -0.4624
144 N E -1.3141
145 R E 0.0000
146 A E 0.0000
147 K E -1.7630
148 R E -0.6547
149 V E 0.0000
150 I E 0.0000
151 T E -0.1664
152 T E 0.0000
153 F E 0.0000
154 R E -1.2316
155 T E -0.3184
156 G E -0.1212
157 T E -0.0146
158 W E -0.1206
159 D E -1.7499
160 A E -0.3310
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