Project name: taCA

Status: done

Started: 2026-07-09 11:10:30
Settings
Chain sequence(s) A: MIKPYKGIEPKIGKRVFIAENATVIGDVEIGDDSSIWFGAILRGDVNFIKVGACTSIQDGTVVHVTNRTHPTIIGDYVTVGHAVKLHGCTVKDNCLIGIGAIILDGAVIGENSIVAAGSLVPPGKEFPPGSLIMGFPATVKRELTPEEIKGLKEHALRYVKYKNEYLESFKLEHHHHHH
C: MIKPYKGIEPKIGKRVFIAENATVIGDVEIGDDSSIWFGAILRGDVNFIKVGACTSIQDGTVVHVTNRTHPTIIGDYVTVGHAVKLHGCTVKDNCLIGIGAIILDGAVIGENSIVAAGSLVPPGKEFPPGSLIMGFPATVKRELTPEEIKGLKEHALRYVKYKNEYLESFKLEHHHHHH
B: MIKPYKGIEPKIGKRVFIAENATVIGDVEIGDDSSIWFGAILRGDVNFIKVGACTSIQDGTVVHVTNRTHPTIIGDYVTVGHAVKLHGCTVKDNCLIGIGAIILDGAVIGENSIVAAGSLVPPGKEFPPGSLIMGFPATVKRELTPEEIKGLKEHALRYVKYKNEYLESFKLEHHHHHH
input PDB
Selected Chain(s) A,B,C
Distance of aggregation 10 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                                          (00:09:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:26)
Show buried residues

Minimal score value
-3.1762
Maximal score value
0.5274
Average score
-0.8149
Total score value
-437.6077

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 -0.2099
2 I A 0.0391
3 K A -0.9798
4 P A -1.6275
5 Y A 0.0000
6 K A -2.0185
7 G A -1.4037
8 I A -1.3114
9 E A -2.5761
10 P A 0.0000
11 K A -2.3179
12 I A -1.0648
13 G A -1.7399
14 K A -2.6414
15 R A -2.6742
16 V A -1.1951
17 F A 0.0000
18 I A 0.1450
19 A A 0.0000
20 E A -1.0358
21 N A -0.9927
22 A A 0.0000
23 T A 0.0000
24 V A 0.0000
25 I A 0.0000
26 G A 0.0000
27 D A -1.9835
28 V A 0.0000
29 E A -2.0474
30 I A 0.0000
31 G A -1.4567
32 D A -1.6313
33 D A -1.5510
34 S A 0.0000
35 S A 0.0000
36 I A 0.0000
37 W A 0.0000
38 F A 0.0000
39 G A -0.6560
40 A A 0.0000
41 I A 0.0000
42 L A 0.0000
43 R A 0.0000
44 G A 0.0000
45 D A 0.0000
46 V A -0.5477
47 N A -0.6259
48 F A -0.2398
49 I A 0.0000
50 K A -1.0498
51 V A 0.0000
52 G A -0.9816
53 A A -0.8222
54 C A -0.7124
55 T A 0.0000
56 S A 0.0000
57 I A 0.0000
58 Q A 0.0000
59 D A 0.0000
60 G A -0.2148
61 T A 0.0000
62 V A 0.0000
63 V A 0.0000
64 H A 0.0000
65 V A 0.0000
66 T A -0.8088
67 N A -1.3876
68 R A -2.0673
69 T A -1.3145
70 H A -0.8638
71 P A -0.4047
72 T A 0.0000
73 I A 0.1874
74 I A 0.0000
75 G A -1.2496
76 D A -1.4812
77 Y A -0.6629
78 V A 0.0000
79 T A 0.0000
80 V A 0.0000
81 G A 0.0000
82 H A 0.0000
83 A A 0.0000
84 V A 0.0000
85 K A 0.0000
86 L A 0.0000
87 H A -0.1720
88 G A 0.0000
89 C A 0.0000
90 T A -0.4185
91 V A 0.0000
92 K A -1.6695
93 D A -2.2623
94 N A -1.6944
95 C A 0.0000
96 L A 0.0147
97 I A 0.0000
98 G A 0.1909
99 I A 0.1721
100 G A 0.0000
101 A A 0.0000
102 I A 0.0000
103 I A 0.0000
104 L A -0.4229
105 D A -0.8199
106 G A -1.2147
107 A A 0.0000
108 V A -1.1267
109 I A 0.0000
110 G A 0.0000
111 E A -1.5938
112 N A -1.5383
113 S A 0.0000
114 I A 0.2203
115 V A 0.0000
116 A A 0.2388
117 A A 0.1185
118 G A 0.1112
119 S A 0.0000
120 L A 0.0000
121 V A 0.0000
122 P A -0.8495
123 P A -1.2079
124 G A -1.7477
125 K A -2.4468
126 E A -2.5805
127 F A 0.0000
128 P A -0.9554
129 P A -1.3358
130 G A -0.9995
131 S A 0.0000
132 L A -0.8385
133 I A 0.0000
134 M A -0.0512
135 G A 0.0878
136 F A 0.4425
137 P A 0.0406
138 A A -0.1076
139 T A -0.4174
140 V A -0.4405
141 K A -1.9697
142 R A -2.2809
143 E A -2.4992
144 L A 0.0000
145 T A -1.5857
146 P A -1.8529
147 E A -2.6900
148 E A -2.2229
149 I A -1.8769
150 K A -2.9757
151 G A -2.1762
152 L A 0.0000
153 K A -1.9864
154 E A -1.8612
155 H A -1.4115
156 A A 0.0000
157 L A -0.8037
158 R A -2.1094
159 Y A 0.0000
160 V A -1.2706
161 K A -2.0833
162 Y A -1.2876
163 K A 0.0000
164 N A -2.0052
165 E A -1.7867
166 Y A 0.0000
167 L A -1.4027
168 E A -2.3555
169 S A -1.7487
170 F A -1.6594
171 K A -2.3622
172 L A -1.4982
173 E A -2.6543
174 H A -3.0793
175 H A -3.1026
176 H A -3.1140
177 H A -3.0217
178 H A -2.8877
179 H A -2.4637
1 M B -0.0035
2 I B 0.5274
3 K B -0.4251
4 P B -1.4245
5 Y B 0.0000
6 K B -2.2392
7 G B -1.4521
8 I B -1.2224
9 E B -2.3902
10 P B -1.6613
11 K B -2.2542
12 I B -0.9817
13 G B -1.7378
14 K B -2.6527
15 R B -2.7077
16 V B -1.2281
17 F B 0.0000
18 I B 0.1275
19 A B 0.0000
20 E B -1.2807
21 N B -1.0848
22 A B 0.0000
23 T B 0.0000
24 V B 0.0000
25 I B 0.0000
26 G B 0.0000
27 D B -1.8265
28 V B 0.0000
29 E B -1.9900
30 I B 0.0000
31 G B -1.4709
32 D B -1.6994
33 D B -1.6256
34 S B 0.0000
35 S B 0.0000
36 I B 0.0000
37 W B 0.0000
38 F B 0.0000
39 G B -0.6920
40 A B 0.0000
41 I B 0.0000
42 L B 0.0000
43 R B 0.0000
44 G B 0.0000
45 D B -0.3849
46 V B -0.6667
47 N B -0.6500
48 F B -0.2046
49 I B 0.0000
50 K B -1.0666
51 V B 0.0000
52 G B -1.0231
53 A B -0.8731
54 C B -0.6575
55 T B 0.0000
56 S B 0.0000
57 I B 0.0000
58 Q B 0.0000
59 D B 0.0000
60 G B -0.2132
61 T B 0.0000
62 V B 0.0000
63 V B 0.0000
64 H B 0.0000
65 V B 0.0000
66 T B -0.8597
67 N B -1.4921
68 R B -2.0943
69 T B -1.3331
70 H B -0.9063
71 P B -0.4239
72 T B 0.0000
73 I B 0.0929
74 I B 0.0000
75 G B -1.3473
76 D B -1.5684
77 Y B -0.8580
78 V B 0.0000
79 T B 0.0000
80 V B 0.0000
81 G B 0.0000
82 H B 0.0000
83 A B 0.0000
84 V B 0.0000
85 K B 0.0000
86 L B 0.0000
87 H B -0.2381
88 G B 0.0000
89 C B 0.0000
90 T B -0.4938
91 V B 0.0000
92 K B -1.8934
93 D B -2.4335
94 N B -1.9133
95 C B 0.0000
96 L B -0.0737
97 I B 0.0000
98 G B 0.2197
99 I B 0.1964
100 G B 0.0000
101 A B 0.0000
102 I B 0.0000
103 I B 0.0000
104 L B 0.0000
105 D B -0.8291
106 G B -1.0646
107 A B 0.0000
108 V B -1.0733
109 I B 0.0000
110 G B 0.0000
111 E B -1.8676
112 N B -1.7034
113 S B 0.0000
114 I B 0.1951
115 V B 0.0000
116 A B 0.3065
117 A B 0.2108
118 G B 0.1871
119 S B 0.0000
120 L B 0.0000
121 V B 0.0000
122 P B -0.7336
123 P B -1.0937
124 G B -1.4700
125 K B -1.8617
126 E B -2.2860
127 F B 0.0000
128 P B -1.0106
129 P B -1.4494
130 G B -1.0687
131 S B 0.0000
132 L B -0.8507
133 I B 0.0000
134 M B 0.1813
135 G B 0.2057
136 F B 0.5130
137 P B 0.1009
138 A B 0.0000
139 T B -0.2691
140 V B -0.3916
141 K B -1.9135
142 R B -2.2456
143 E B -2.5118
144 L B 0.0000
145 T B -1.6044
146 P B -1.8625
147 E B -2.7094
148 E B -2.3410
149 I B -2.0256
150 K B -3.1762
151 G B -2.4521
152 L B 0.0000
153 K B -2.4334
154 E B -2.4219
155 H B -1.7243
156 A B 0.0000
157 L B -1.0049
158 R B -2.0291
159 Y B 0.0000
160 V B 0.0000
161 K B -2.1261
162 Y B -1.3906
163 K B 0.0000
164 N B -2.2540
165 E B -2.3246
166 Y B 0.0000
167 L B -1.5975
168 E B -2.5393
169 S B -1.8535
170 F B -1.5146
171 K B -2.4172
172 L B -1.3462
173 E B -2.3811
174 H B -2.9676
175 H B -3.0435
176 H B -3.0306
177 H B -2.9434
178 H B -2.9621
179 H B -2.4662
1 M C -0.1008
2 I C 0.2698
3 K C -0.6096
4 P C -1.4642
5 Y C 0.0000
6 K C -2.3522
7 G C -1.4979
8 I C -1.3080
9 E C -2.5206
10 P C 0.0000
11 K C -2.3461
12 I C -1.0568
13 G C -1.7587
14 K C -2.6487
15 R C -2.7036
16 V C -1.2179
17 F C 0.0000
18 I C 0.1623
19 A C 0.0000
20 E C -1.0886
21 N C -0.9862
22 A C 0.0000
23 T C 0.0000
24 V C 0.0000
25 I C 0.0000
26 G C 0.0000
27 D C -2.0924
28 V C 0.0000
29 E C -2.1680
30 I C 0.0000
31 G C -1.4893
32 D C -1.6595
33 D C -1.6368
34 S C 0.0000
35 S C 0.0000
36 I C 0.0000
37 W C 0.0000
38 F C 0.0000
39 G C -0.6549
40 A C 0.0000
41 I C 0.0000
42 L C 0.0000
43 R C 0.0000
44 G C 0.0000
45 D C 0.0000
46 V C -0.5532
47 N C -0.6123
48 F C -0.2955
49 I C 0.0000
50 K C -1.1284
51 V C 0.0000
52 G C -1.0098
53 A C -0.8182
54 C C -0.7586
55 T C 0.0000
56 S C 0.0000
57 I C 0.0000
58 Q C 0.0000
59 D C 0.0000
60 G C -0.2135
61 T C 0.0000
62 V C 0.0000
63 V C 0.0000
64 H C 0.0000
65 V C 0.0000
66 T C -0.7433
67 N C -1.2724
68 R C -2.0148
69 T C -1.2808
70 H C -0.8408
71 P C -0.5105
72 T C 0.0000
73 I C 0.1248
74 I C 0.0000
75 G C -1.3596
76 D C -1.5166
77 Y C -0.6812
78 V C 0.0000
79 T C 0.0000
80 V C 0.0000
81 G C 0.0000
82 H C 0.0000
83 A C 0.0000
84 V C 0.0000
85 K C 0.0000
86 L C 0.0000
87 H C -0.1744
88 G C 0.0000
89 C C 0.0000
90 T C -0.4784
91 V C 0.0000
92 K C -2.0061
93 D C -2.4511
94 N C -1.8028
95 C C 0.0000
96 L C -0.0311
97 I C 0.0000
98 G C 0.1923
99 I C 0.1958
100 G C 0.0000
101 A C 0.0000
102 I C 0.0000
103 I C 0.0000
104 L C -0.4044
105 D C -0.8255
106 G C -1.2254
107 A C 0.0000
108 V C -1.2646
109 I C 0.0000
110 G C 0.0000
111 E C -2.1249
112 N C -1.6892
113 S C 0.0000
114 I C 0.1728
115 V C 0.0000
116 A C 0.2576
117 A C 0.1638
118 G C 0.1570
119 S C 0.0000
120 L C 0.2152
121 V C 0.0000
122 P C -0.8162
123 P C -1.1911
124 G C -1.7514
125 K C -2.4455
126 E C -2.5936
127 F C 0.0000
128 P C -1.0488
129 P C -1.5300
130 G C -1.0894
131 S C 0.0000
132 L C -0.8325
133 I C 0.0000
134 M C -0.0356
135 G C 0.1265
136 F C 0.5093
137 P C 0.0696
138 A C -0.0674
139 T C -0.4085
140 V C -0.4563
141 K C -1.9799
142 R C -2.2910
143 E C -2.4920
144 L C 0.0000
145 T C -1.5898
146 P C -1.8432
147 E C -2.6906
148 E C -2.1978
149 I C -1.8925
150 K C -2.9430
151 G C -2.1899
152 L C 0.0000
153 K C -1.9832
154 E C -1.9014
155 H C -1.4537
156 A C 0.0000
157 L C -1.0685
158 R C -2.0603
159 Y C 0.0000
160 V C -1.4818
161 K C -2.3214
162 Y C -1.5271
163 K C 0.0000
164 N C -2.4639
165 E C -2.5368
166 Y C 0.0000
167 L C -1.6978
168 E C -2.6613
169 S C -1.9239
170 F C -1.7915
171 K C -2.6760
172 L C -1.4957
173 E C -2.6589
174 H C -3.1296
175 H C -3.1499
176 H C -3.1294
177 H C -3.0032
178 H C -2.9948
179 H C -2.4613
Download PDB file
View in 3Dmol
Play the video

Laboratory of Theory of Biopolymers 2018