Project name: query_structure

Status: done

Started: 2026-03-17 00:59:45
Settings
Chain sequence(s) I: RVCPKILMECKKDSDCLAECICLEHGYCG
E: IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
input PDB
Selected Chain(s) I,E
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                                          (00:01:54)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:55)
Show buried residues
Minimal score value
-3.568
Maximal score value
1.1923
Average score
-0.597
Total score value
-150.4447
Download the table (csv)

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
16 I E 0.0000
17 V E 0.0000
18 G E -1.1611
19 G E -0.6045
20 Y E 0.3264
21 T E 0.2264
22 C E 0.0673
23 G E -0.0969
24 A E -0.6457
25 N E -0.9323
26 T E -0.5142
27 V E 0.0000
28 P E -0.6835
29 Y E 0.0000
30 Q E 0.0000
31 V E 0.0000
32 S E 0.0000
33 L E 0.0000
34 N E -0.3845
37 S E -0.5715
38 G E -0.4859
39 Y E -0.0879
40 H E 0.0000
41 F E 0.0000
42 C E 0.0000
43 G E 0.0000
44 G E 0.0000
45 S E 0.0000
46 L E 0.0000
47 I E -0.0652
48 N E -0.4105
49 S E -0.4156
50 Q E -1.2549
51 W E 0.0000
52 V E 0.0000
53 V E 0.0000
54 S E 0.0000
55 A E 0.0000
56 A E 0.0000
57 H E 0.2662
58 C E 0.0000
59 Y E 0.8521
60 K E -0.2831
61 S E -0.6360
62 G E -0.8840
63 I E 0.0000
64 Q E -0.6098
65 V E 0.0000
66 R E -0.0389
67 L E 0.0000
69 G E 0.0000
70 E E 0.0000
71 D E -0.5403
72 N E -0.4173
73 I E -0.1910
74 N E -0.4575
75 V E 1.1923
76 V E 1.1069
77 E E -1.0994
78 G E -1.0182
79 N E -1.7039
80 E E -0.8752
81 Q E -0.0928
82 F E 0.7749
83 I E -0.1242
84 S E -0.7528
85 A E -1.1800
86 S E -1.5919
87 K E -1.5023
88 S E -0.2518
89 I E 0.2963
90 V E 0.7176
91 H E 0.0624
92 P E -0.2115
93 S E -0.3744
94 Y E -0.4195
95 N E -1.1075
96 S E -1.0331
97 N E -1.6746
98 T E -1.0508
99 L E 0.0000
100 N E -0.8334
101 N E 0.0000
102 D E 0.0000
103 I E 0.0000
104 M E 0.0000
105 L E 0.0000
106 I E 0.0000
107 K E -1.4655
108 L E 0.0000
109 K E -2.2130
110 S E -1.2382
111 A E -0.6906
112 A E 0.0000
113 S E -0.2910
114 L E 0.0223
115 N E -1.3789
116 S E -1.4122
117 R E -1.9996
118 V E 0.0000
119 A E -0.4688
120 S E -0.1016
121 I E -0.0772
122 S E -0.2655
123 L E -0.2314
124 P E 0.0000
125 T E -0.1239
127 S E -0.0186
128 C E 0.3387
129 A E -0.0752
130 S E -0.4442
132 A E -0.6034
133 G E -0.7088
134 T E -0.8498
135 Q E -1.6949
136 C E 0.0000
137 L E -0.6582
138 I E 0.0000
139 S E 0.0000
140 G E 0.0000
141 W E 0.0000
142 G E 0.0000
143 N E 0.0000
144 T E -0.9025
145 K E -1.6532
146 S E -1.3318
147 S E -0.9354
148 G E -1.3171
149 T E -0.9581
150 S E -0.5563
151 Y E -0.1532
152 P E -0.6061
153 D E -1.2760
154 V E -0.3985
155 L E 0.0000
156 K E -0.2634
157 C E 0.0000
158 L E 0.0000
159 K E -1.9655
160 A E 0.0000
161 P E -0.9386
162 I E 0.0000
163 L E -0.4480
164 S E -1.2331
165 D E -2.2989
166 S E -1.6016
167 S E -1.3050
168 C E 0.0000
169 K E -2.2683
170 S E -1.6248
171 A E 0.0000
172 Y E 0.0000
173 P E -1.1490
174 G E -1.2217
175 Q E -1.4150
176 I E -1.1032
177 T E -0.8112
178 S E -0.7113
179 N E -0.6439
180 M E 0.0000
181 F E 0.0000
182 C E 0.0000
183 A E 0.0000
184A G E 0.0000
184 Y E -1.0210
185 L E -1.6080
186 E E -2.8482
187 G E -2.5713
188A G E -1.9573
188 K E -2.0974
189 D E 0.0000
190 S E 0.0000
191 C E 0.0000
192 Q E 0.0000
193 G E 0.0000
194 D E 0.0000
195 S E 0.0000
196 G E 0.0000
197 G E 0.0000
198 P E 0.0000
199 V E 0.0000
200 V E -0.3981
201 C E 0.0000
202 S E -0.7065
203 G E -0.6717
204 K E -0.6454
209 L E 0.0000
210 Q E 0.0000
211 G E 0.0000
212 I E 0.0000
213 V E 0.0000
214 S E 0.0000
215 W E 0.0000
216 G E 0.0000
217 S E -1.2438
219 G E -0.6122
220 C E 0.0000
221A A E 0.0000
221 Q E -2.4519
222 K E -3.4124
223 N E -2.7278
224 K E -2.0416
225 P E 0.0000
226 G E 0.0000
227 V E 0.0000
228 Y E 0.0000
229 T E 0.0000
230 K E -0.5200
231 V E 0.0000
232 C E -0.2572
233 N E -0.8615
234 Y E 0.0000
235 V E -0.6505
236 S E -1.0185
237 W E -0.9149
238 I E 0.0000
239 K E -2.1262
240 Q E -2.0827
241 T E 0.0000
242 I E -1.1853
243 A E -1.0415
244 S E -1.1791
245 N E -1.3729
501 R I -1.5885
502 V I 0.0000
503 C I 0.0000
504 P I 0.0000
505 K I 0.0000
506 I I 0.0000
507 L I 0.0000
508 M I -0.6566
509 E I -2.3518
510 C I -2.7753
511 K I -3.5680
512 K I -3.4973
513 D I -2.8203
514 S I -2.1016
515 D I -2.3350
516 C I -1.3315
517 L I -0.2583
518 A I -0.9468
519 E I -2.0266
520 C I 0.0000
521 I I -0.6061
522 C I -1.8720
523 L I -1.5450
524 E I -2.4163
525 H I -2.2304
526 G I -2.2652
527 Y I -1.5320
528 C I 0.0000
529 G I -0.3744
Download PDB file
View in 3Dmol
Play the video
Laboratory of Theory of Biopolymers 2018