Project name: Romi

Status: done

Started: 2025-03-07 01:57:24
Settings
Chain sequence(s) A: MDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGGIEGPTLRQWLAARAGGGGGGGGIEGPTLRQWLAARA
B: MDKTHTCPPCPAPELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSRDELTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSLSPGKGGGGGIEGPTLRQWLAARAGGGGGGGGIEGPTLRQWLAARA
input PDB
Selected Chain(s) A,B
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:06:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:45)
Show buried residues

Minimal score value
-2.4163
Maximal score value
2.0087
Average score
-0.3633
Total score value
-195.4693

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 0.7223
2 D A -1.9059
3 K A -2.0408
4 T A -0.5675
5 H A -1.0164
6 T A -0.1988
7 C A 0.2465
8 P A -0.2453
9 P A -0.2195
10 C A 0.3423
11 P A -0.1641
12 A A -0.0361
13 P A -0.5871
14 E A -1.5783
15 L A 1.4922
16 L A 1.7445
17 G A -0.1985
18 G A -0.2211
19 P A 0.0000
20 S A -0.0732
21 V A 0.0000
22 F A 0.8903
23 L A 0.5304
24 F A 1.1625
25 P A 0.0019
26 P A 0.0000
27 K A -1.7107
28 P A -0.4851
29 K A -0.7227
30 D A -0.3018
31 T A 0.0000
32 L A 0.0000
33 M A 0.5364
34 I A 2.0060
35 S A -0.0753
36 R A -1.2856
37 T A -0.2967
38 P A 0.0000
39 E A -0.9683
40 V A 0.0000
41 T A 0.0089
42 C A 0.0000
43 V A 0.0000
44 V A 0.0000
45 V A 0.0000
46 D A -0.5260
47 V A 0.0000
48 S A -0.2271
49 H A -1.3249
50 E A -2.0787
51 D A -0.7896
52 P A -0.4651
53 E A -1.7825
54 V A -0.3851
55 K A -1.6111
56 F A -0.1108
57 N A -0.1070
58 W A 0.0000
59 Y A 0.1854
60 V A -0.0360
61 D A -1.7823
62 G A -0.4648
63 V A 1.5215
64 E A -0.6186
65 V A -0.0530
66 H A -1.1610
67 N A -1.4469
68 A A -0.5203
69 K A -1.7099
70 T A -0.5073
71 K A -0.7527
72 P A -0.6397
73 R A -1.7221
74 E A -1.9416
75 E A -2.0843
76 Q A -0.2974
77 Y A 1.1576
78 N A -0.4767
79 S A -0.3343
80 T A -0.0232
81 Y A -0.1951
82 R A -0.5701
83 V A 0.0000
84 V A 0.0000
85 S A 0.0000
86 V A 0.1813
87 L A 0.0000
88 T A -0.2026
89 V A 0.0000
90 L A 1.2053
91 H A 0.0000
92 Q A -1.2746
93 D A -0.6388
94 W A 0.0000
95 L A 0.0133
96 N A -1.2565
97 G A -0.4870
98 K A -0.8195
99 E A -1.0866
100 Y A 0.0000
101 K A -0.4724
102 C A 0.0000
103 K A -0.6859
104 V A 0.0000
105 S A -0.0969
106 N A 0.0000
107 K A -1.6979
108 A A -0.2636
109 L A 0.1328
110 P A -0.2128
111 A A -0.0138
112 P A -0.0555
113 I A 0.1224
114 E A -1.9421
115 K A -1.1701
116 T A -0.2298
117 I A 0.2913
118 S A -0.1277
119 K A -0.1737
120 A A -0.2958
121 K A -1.7773
122 G A -0.9940
123 Q A -1.2966
124 P A -0.4849
125 R A -1.4110
126 E A -2.0173
127 P A 0.0000
128 Q A -0.6119
129 V A 0.0000
130 Y A 0.0000
131 T A -0.0084
132 L A 0.0000
133 P A -0.1670
134 P A -0.0570
135 S A 0.0000
136 R A -2.1684
137 D A -2.1237
138 E A 0.0000
139 L A 0.2690
140 T A -0.1728
141 K A -1.0972
142 N A -1.5290
143 Q A -0.9901
144 V A 0.0000
145 S A 0.0000
146 L A 0.0000
147 T A 0.0000
148 C A 0.0000
149 L A 0.0000
150 V A 0.0000
151 K A -0.2208
152 G A -0.1291
153 F A 0.0000
154 Y A 0.0862
155 P A 0.0000
156 S A -0.1731
157 D A -0.6170
158 I A 0.0000
159 A A 0.0076
160 V A 0.0000
161 E A -0.7506
162 W A 0.0000
163 E A -0.4367
164 S A 0.0000
165 N A -1.3565
166 G A -0.9077
167 Q A -1.3273
168 P A -0.5617
169 E A -0.5268
170 N A -1.4268
171 N A -0.8361
172 Y A -0.0108
173 K A -0.6139
174 T A -0.1399
175 T A 0.0000
176 P A -0.1751
177 P A -0.0746
178 V A 0.4914
179 L A 1.5733
180 D A -0.0288
181 S A -0.5821
182 D A -1.8840
183 G A -0.6360
184 S A 0.0000
185 F A 0.4653
186 F A 0.0000
187 L A 0.0000
188 Y A 0.0000
189 S A 0.0000
190 K A 0.0000
191 L A 0.0000
192 T A -0.0091
193 V A 0.0000
194 D A -1.2811
195 K A -0.7353
196 S A -0.3896
197 R A -0.5886
198 W A 0.0000
199 Q A -1.4132
200 Q A -1.4678
201 G A -0.5864
202 N A -0.2723
203 V A 0.7565
204 F A 0.0000
205 S A 0.0000
206 C A 0.0000
207 S A 0.0000
208 V A 0.0000
209 M A 0.0000
210 H A 0.0000
211 E A -0.2610
212 A A -0.2166
213 L A -0.0421
214 H A -1.1891
215 N A -1.4862
216 H A -0.3191
217 Y A 0.5648
218 T A -0.0072
219 Q A -0.7065
220 K A -0.8103
221 S A -0.3349
222 L A 0.0000
223 S A 0.1011
224 L A 0.4474
225 S A -0.1668
226 P A -0.3803
227 G A -0.8339
228 K A -1.8759
229 G A -0.8742
230 G A -0.6397
231 G A -0.6395
232 G A -0.6407
233 G A -0.1777
234 I A 1.5904
235 E A -1.5376
236 G A -0.8423
237 P A -0.2722
238 T A 0.0160
239 L A 0.2592
240 R A -1.9207
241 Q A -1.3378
242 W A 0.0000
243 L A 1.3315
244 A A 0.1890
245 A A -0.2666
246 R A -1.8230
247 A A -0.3573
248 G A -0.5404
249 G A -0.6352
250 G A -0.6371
251 G A -0.6381
252 G A -0.6360
253 G A -0.6342
254 G A -0.6349
255 G A -0.1764
256 I A 1.5923
257 E A -1.5018
258 G A -0.6429
259 P A -0.2393
260 T A 0.0706
261 L A 0.4217
262 R A -1.9075
263 Q A -1.4028
264 W A 0.2307
265 L A 1.4058
266 A A 0.2965
267 A A -0.2582
268 R A -1.8232
269 A A -0.2758
1 M B 0.7211
2 D B -1.9070
3 K B -2.0428
4 T B -0.5696
5 H B -1.0163
6 T B -0.1986
7 C B 0.2387
8 P B -0.2468
9 P B -0.2227
10 C B 0.3267
11 P B -0.1669
12 A B -0.0359
13 P B -0.5865
14 E B -1.5785
15 L B 1.4912
16 L B 1.7441
17 G B -0.2035
18 G B -0.2328
19 P B 0.0000
20 S B -0.0739
21 V B 0.0000
22 F B 1.0381
23 L B 0.5864
24 F B 1.2656
25 P B 0.0176
26 P B 0.0000
27 K B -1.7105
28 P B -0.4842
29 K B -0.6902
30 D B 0.0000
31 T B 0.0000
32 L B 0.0000
33 M B 0.5510
34 I B 2.0087
35 S B -0.0928
36 R B -1.3791
37 T B -0.3143
38 P B 0.0000
39 E B -0.9585
40 V B 0.0000
41 T B -0.0131
42 C B 0.0000
43 V B 0.0000
44 V B 0.0000
45 V B 0.0000
46 D B -0.5205
47 V B 0.0000
48 S B -0.2354
49 H B -1.3257
50 E B -2.0784
51 D B -0.7901
52 P B -0.4633
53 E B -1.7825
54 V B -0.3858
55 K B -1.6106
56 F B -0.1080
57 N B -0.1094
58 W B 0.0000
59 Y B 0.2318
60 V B -0.0277
61 D B -1.7891
62 G B -0.4646
63 V B 1.5177
64 E B -0.6338
65 V B -0.0536
66 H B -1.1610
67 N B -1.4472
68 A B -0.5201
69 K B -1.7100
70 T B -0.5684
71 K B -1.0789
72 P B -0.7055
73 R B -1.8424
74 E B -2.4163
75 E B -2.1832
76 Q B -0.2727
77 Y B 1.1645
78 N B -0.4626
79 S B -0.3320
80 T B -0.0483
81 Y B 0.0000
82 R B -0.6997
83 V B 0.0000
84 V B 0.2435
85 S B 0.0000
86 V B 0.0000
87 L B 0.0000
88 T B -0.2024
89 V B 0.0000
90 L B 1.1866
91 H B 0.0000
92 Q B -1.2771
93 D B -0.6526
94 W B 0.0000
95 L B 0.0053
96 N B -1.2515
97 G B -0.4472
98 K B -0.7950
99 E B -1.1186
100 Y B 0.0000
101 K B -0.4870
102 C B 0.0000
103 K B -0.5702
104 V B 0.0000
105 S B -0.1019
106 N B 0.0000
107 K B -1.6970
108 A B -0.2579
109 L B 0.1330
110 P B -0.2131
111 A B -0.0182
112 P B -0.0874
113 I B 0.1040
114 E B -1.7967
115 K B -1.0831
116 T B -0.2208
117 I B 0.2914
118 S B -0.1343
119 K B -0.1753
120 A B -0.2963
121 K B -1.7772
122 G B -0.9937
123 Q B -1.2960
124 P B -0.4065
125 R B -0.9899
126 E B -1.9417
127 P B 0.0000
128 Q B -0.5869
129 V B 0.0000
130 Y B 0.0000
131 T B -0.0085
132 L B 0.0000
133 P B -0.1687
134 P B -0.0570
135 S B 0.0000
136 R B -2.1666
137 D B -2.1218
138 E B 0.0000
139 L B 0.2478
140 T B -0.1728
141 K B -1.0743
142 N B -1.5374
143 Q B -1.0601
144 V B 0.0000
145 S B 0.0000
146 L B 0.0000
147 T B 0.0000
148 C B 0.0000
149 L B 0.0000
150 V B 0.0000
151 K B -0.2105
152 G B -0.1008
153 F B 0.0000
154 Y B 0.1657
155 P B 0.0000
156 S B -0.1867
157 D B -0.6907
158 I B 0.0000
159 A B 0.0000
160 V B 0.0000
161 E B -1.1566
162 W B 0.0000
163 E B -0.4595
164 S B 0.0000
165 N B -1.3564
166 G B -0.9082
167 Q B -1.3276
168 P B -0.5310
169 E B 0.0000
170 N B -1.4212
171 N B -1.0074
172 Y B -0.0089
173 K B -0.6763
174 T B -0.1522
175 T B 0.0000
176 P B -0.1762
177 P B -0.0721
178 V B 0.4841
179 L B 1.5400
180 D B -0.0046
181 S B -0.5758
182 D B -1.8790
183 G B -0.6082
184 S B 0.0000
185 F B 0.4667
186 F B 0.0000
187 L B 0.0000
188 Y B 0.0000
189 S B 0.0000
190 K B 0.0000
191 L B 0.0000
192 T B -0.0097
193 V B 0.0000
194 D B -1.2839
195 K B -0.7350
196 S B -0.3875
197 R B -0.5829
198 W B 0.0000
199 Q B -1.4124
200 Q B -1.4668
201 G B -0.5882
202 N B -0.2795
203 V B 0.7980
204 F B 0.0000
205 S B 0.0000
206 C B 0.0000
207 S B 0.0000
208 V B 0.0000
209 M B 0.0000
210 H B 0.0000
211 E B -0.2438
212 A B -0.2141
213 L B -0.0422
214 H B -1.1888
215 N B -1.4835
216 H B -0.3202
217 Y B 0.4750
218 T B -0.0689
219 Q B -0.9541
220 K B -0.8521
221 S B -0.3343
222 L B 0.0000
223 S B 0.1010
224 L B 0.4196
225 S B -0.1723
226 P B -0.3806
227 G B -0.8307
228 K B -1.8754
229 G B -0.8753
230 G B -0.6390
231 G B -0.6400
232 G B -0.6414
233 G B -0.1768
234 I B 1.5890
235 E B -1.5364
236 G B -0.8430
237 P B -0.2661
238 T B 0.0616
239 L B 0.3344
240 R B -1.8889
241 Q B -1.2316
242 W B 0.0000
243 L B 1.2643
244 A B 0.1858
245 A B -0.2661
246 R B -1.8230
247 A B -0.3557
248 G B -0.5404
249 G B -0.6357
250 G B -0.6376
251 G B -0.6384
252 G B -0.6361
253 G B -0.6346
254 G B -0.6358
255 G B -0.1789
256 I B 1.5937
257 E B -1.5064
258 G B -0.6635
259 P B -0.2461
260 T B 0.0703
261 L B 0.4322
262 R B -1.9068
263 Q B -1.4105
264 W B 0.2631
265 L B 1.4824
266 A B 0.3084
267 A B -0.2596
268 R B -1.8231
269 A B -0.2772
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Laboratory of Theory of Biopolymers 2018