Project name: 24_x4e7_x11e6_i14e7_i20e6

Status: done

Started: 2025-08-11 19:25:22
Settings
Chain sequence(s) A: GPGPGLLCHEQLSDSEEENDGPGPGQSTHVDIRTLEDLLMGPGPGTPTLHEYMLDLQPETGPGPGLQDIVLHLEPQNEIPGPGPGAEKLRHLNEKRRFHNGPGPGLDKKQRFHNIRGRWTGPGPGNPAEKLRHLNEKRRFGPGPGSKISEYRHYCYSLYGGPGPGYRAHYNIVTFAAYTLQDIVLHLAAYLLMGTLGIVAAYLPARRAEPQAAYVYDFAFRDLAAYRFHNIAGHYAAYCYSLYGTTLAAYKTVLELTEVAAY
input PDB
Selected Chain(s) A
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 A 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                                          (00:03:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:18)
Show buried residues

Minimal score value
-4.3819
Maximal score value
3.5412
Average score
-0.2821
Total score value
-73.9081

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 G A -0.6888
2 P A -0.7654
3 G A -0.9397
4 P A -0.4916
5 G A 0.4318
6 L A 2.1902
7 L A 2.3185
8 C A 0.8111
9 H A -1.3001
10 E A -2.3792
11 Q A -1.7460
12 L A -0.1379
13 S A -1.0766
14 D A -2.3845
15 S A -2.5682
16 E A -3.8285
17 E A -4.3819
18 E A -4.2620
19 N A -3.8767
20 D A -3.3171
21 G A -2.0957
22 P A -1.2660
23 G A -0.9215
24 P A -1.0532
25 G A -1.3498
26 Q A -1.7266
27 S A -1.0741
28 T A -0.7660
29 H A -0.6552
30 V A 0.6756
31 D A -0.7953
32 I A 0.7874
33 R A -0.9779
34 T A -0.6848
35 L A 0.1756
36 E A -1.6495
37 D A -0.8578
38 L A 1.4742
39 L A 1.8054
40 M A 1.6509
41 G A 0.3584
42 P A -0.5094
43 G A -0.6380
44 P A -0.9520
45 G A -1.0631
46 T A -0.5718
47 P A -0.6959
48 T A -0.2451
49 L A 0.7564
50 H A -0.5081
51 E A -1.0138
52 Y A 0.4982
53 M A 0.8324
54 L A 1.2503
55 D A -0.2031
56 L A 0.1689
57 Q A -1.5598
58 P A -2.0465
59 E A -2.4452
60 T A -1.2067
61 G A -0.8000
62 P A -1.0984
63 G A -1.1364
64 P A -1.1175
65 G A -1.3733
66 L A -1.6380
67 Q A -3.0697
68 D A -2.8558
69 I A -1.2399
70 V A 0.2455
71 L A -0.0773
72 H A -0.8376
73 L A -0.8316
74 E A -2.4254
75 P A -2.0310
76 Q A -2.0342
77 N A -2.0109
78 E A -1.9436
79 I A -1.5635
80 P A -1.2146
81 G A -1.1833
82 P A -1.0334
83 G A -0.9814
84 P A -0.9977
85 G A -1.7954
86 A A 0.0000
87 E A -4.1345
88 K A -4.1969
89 L A 0.0000
90 R A -2.1008
91 H A -0.3920
92 L A 0.7243
93 N A 0.0000
94 E A -2.8102
95 K A -2.8811
96 R A -3.5488
97 R A -2.1067
98 F A -0.8325
99 H A 0.0000
100 N A -1.2750
101 G A -0.7067
102 P A -0.7942
103 G A -0.7244
104 P A -0.8231
105 G A -1.4070
106 L A -2.1480
107 D A -3.2225
108 K A -3.8649
109 K A 0.0000
110 Q A -2.7133
111 R A -1.3797
112 F A 0.2419
113 H A 0.0000
114 N A -1.7884
115 I A -2.1290
116 R A -3.4061
117 G A 0.0000
118 R A -1.7011
119 W A 0.0000
120 T A -0.0753
121 G A -0.3988
122 P A -0.4882
123 G A -0.6607
124 P A -0.7022
125 G A -1.2963
126 N A -1.6042
127 P A -2.0159
128 A A 0.0000
129 E A -2.9476
130 K A -3.4879
131 L A 0.0000
132 R A -2.3765
133 H A 0.0000
134 L A 0.2606
135 N A 0.0000
136 E A -1.5682
137 K A -1.3868
138 R A -1.0866
139 R A 0.1481
140 F A 1.4444
141 G A 0.2857
142 P A -0.4398
143 G A -0.4324
144 P A -0.9974
145 G A -1.1253
146 S A -1.1485
147 K A -1.9441
148 I A -1.1658
149 S A -1.6206
150 E A -2.8438
151 Y A -1.7354
152 R A -2.2974
153 H A -0.2670
154 Y A 1.3080
155 C A 1.3805
156 Y A 1.4844
157 S A 0.5825
158 L A 0.9630
159 Y A 1.2713
160 G A 0.3598
161 G A -0.2684
162 P A -0.7994
163 G A -0.8349
164 P A -0.9291
165 G A -0.9277
166 Y A -0.5278
167 R A -1.5757
168 A A -0.8404
169 H A -0.8829
170 Y A 0.8457
171 N A 0.8992
172 I A 3.0221
173 V A 3.2480
174 T A 2.6238
175 F A 3.5412
176 A A 2.5185
177 A A 2.1528
178 Y A 2.4032
179 T A 1.7892
180 L A 1.9781
181 Q A 0.9536
182 D A 0.8327
183 I A 1.8912
184 V A 2.5746
185 L A 2.2034
186 H A 1.2639
187 L A 2.2741
188 A A 2.2419
189 A A 2.1521
190 Y A 2.7716
191 L A 2.6199
192 L A 2.8731
193 M A 2.9216
194 G A 1.9793
195 T A 2.1190
196 L A 2.8426
197 G A 1.5109
198 I A 1.9044
199 V A 2.2598
200 A A 1.4067
201 A A 0.8632
202 Y A 0.8047
203 L A 0.5214
204 P A -0.7832
205 A A -1.5443
206 R A -2.8575
207 R A -2.9208
208 A A -2.1777
209 E A -2.6805
210 P A -1.8660
211 Q A -1.0118
212 A A -0.1677
213 A A 0.3568
214 Y A 1.8789
215 V A 3.0299
216 Y A 2.5817
217 D A 1.2054
218 F A 2.0642
219 A A 1.2582
220 F A 0.9311
221 R A -1.1819
222 D A -1.4010
223 L A 0.0303
224 A A -0.6761
225 A A -0.4921
226 Y A 0.1402
227 R A -0.7786
228 F A 0.1131
229 H A -0.5428
230 N A -0.5784
231 I A 1.0780
232 A A 0.4347
233 G A -0.3718
234 H A 0.1151
235 Y A 1.1557
236 A A 1.1186
237 A A 1.4767
238 Y A 2.2408
239 C A 2.2440
240 Y A 2.5417
241 S A 2.0123
242 L A 2.5692
243 Y A 2.5418
244 G A 1.4647
245 T A 0.9176
246 T A 1.0278
247 L A 0.9107
248 A A 0.5106
249 A A 0.6081
250 Y A 0.8674
251 K A -0.4972
252 T A 0.1280
253 V A 1.0235
254 L A 0.6397
255 E A -0.7304
256 L A 1.1938
257 T A 0.4141
258 E A -0.4162
259 V A 1.6212
260 A A 1.0281
261 A A 0.8524
262 Y A 1.5009
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Laboratory of Theory of Biopolymers 2018