Chain sequence(s) |
A: MNCLRKIGFVLGRSAKLFSTSTQNPQKIAILGASGGIGQPLALLMKQSLFVSEIALYDIANAAGVAADLSHIETRAKVTGHTGPDNLKAALDGAKVVIIPAGVPRKPGMTRDDLFSMNASVVADLSRACGKYCSDAMICIITNPVNSTVPIAAEILKKEGVYNPRRLFGVTTLDITRSNTFIAEAKGLDVSKVSCPVIGGHSGNTIVPVLSQCTPSVNFAQKAREELVARIQNAGTEVVNAKAGAGSATLSMAYAGARFANSLLHAMKGHADIVECAFVECDVAETEFFASPVLLGPNGVEKVFGAGKLNEYEIELVKKAMPELKKSIQKGKEFAAAY
input PDB |
Selected Chain(s) | A |
Distance of aggregation | 10 Å |
FoldX usage | Yes |
pH calculations | Yes |
alphaCutter usage | No |
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 A chain(s) selected (00:00:01) [INFO] runJob: Creating pdb object from: input.pdb (00:00:01) [INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01) [INFO] FoldX: Starting FoldX energy minimization (00:00:01) [INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:03:52) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/5de28b7461d30e/tmp/folded.pdb (00:03:52) [INFO] Main: Simulation completed successfully. (00:05:17) |
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
residue index | residue name | chain | Aggrescan4D score | mutation |
---|---|---|---|---|
1 | M | A | 0.6064 | |
2 | N | A | 0.0082 | |
3 | C | A | 0.4470 | |
4 | L | A | 0.5165 | |
5 | R | A | -1.2839 | |
6 | K | A | -1.0214 | |
7 | I | A | 1.3698 | |
8 | G | A | 1.4451 | |
9 | F | A | 3.2575 | |
10 | V | A | 3.2097 | |
11 | L | A | 2.1368 | |
12 | G | A | 0.1036 | |
13 | R | A | -1.7385 | |
14 | S | A | -1.2764 | |
15 | A | A | -0.7547 | |
16 | K | A | -0.6765 | |
17 | L | A | 1.5830 | |
18 | F | A | 2.0464 | |
19 | S | A | 0.8632 | |
20 | T | A | 0.2668 | |
21 | S | A | -0.6410 | |
22 | T | A | -1.2291 | |
23 | Q | A | -2.1011 | |
24 | N | A | -2.3316 | |
25 | P | A | -1.5760 | |
26 | Q | A | -1.2802 | |
27 | K | A | -1.4409 | |
28 | I | A | 0.0000 | |
29 | A | A | 0.0000 | |
30 | I | A | 0.0000 | |
31 | L | A | 0.0000 | |
32 | G | A | -0.0690 | |
33 | A | A | 0.0000 | |
34 | S | A | -0.5978 | |
35 | G | A | -0.6370 | |
36 | G | A | -0.4820 | |
37 | I | A | 0.2529 | |
38 | G | A | 0.0000 | |
39 | Q | A | -0.4565 | |
40 | P | A | 0.5217 | |
41 | L | A | 0.0000 | |
42 | A | A | 0.0000 | |
43 | L | A | 0.4885 | |
44 | L | A | 0.2736 | |
45 | M | A | 0.0000 | |
46 | K | A | 0.0000 | |
47 | Q | A | -0.9147 | |
48 | S | A | 0.0000 | |
49 | L | A | 0.8629 | |
50 | F | A | -0.2564 | |
51 | V | A | 0.0000 | |
52 | S | A | -1.3528 | |
53 | E | A | -1.6364 | |
54 | I | A | 0.0000 | |
55 | A | A | 0.0000 | |
56 | L | A | 0.0000 | |
57 | Y | A | 0.0000 | |
58 | D | A | 0.2505 | |
59 | I | A | 1.2547 | |
60 | A | A | 0.1610 | |
61 | N | A | -1.0898 | |
62 | A | A | 0.0000 | |
63 | A | A | -0.8944 | |
64 | G | A | -1.2650 | |
65 | V | A | -1.0817 | |
66 | A | A | 0.0000 | |
67 | A | A | -1.1504 | |
68 | D | A | -1.9605 | |
69 | L | A | 0.0000 | |
70 | S | A | -1.7990 | |
71 | H | A | -1.9624 | |
72 | I | A | -1.6642 | |
73 | E | A | -2.3468 | |
74 | T | A | -1.9442 | |
75 | R | A | -2.1794 | |
76 | A | A | 0.0000 | |
77 | K | A | -2.4028 | |
78 | V | A | 0.0000 | |
79 | T | A | -0.6449 | |
80 | G | A | -0.6114 | |
81 | H | A | -0.8098 | |
82 | T | A | -0.4571 | |
83 | G | A | -0.2634 | |
84 | P | A | -1.0604 | |
85 | D | A | -2.2522 | |
86 | N | A | -1.7822 | |
87 | L | A | -1.2562 | |
88 | K | A | -2.1486 | |
89 | A | A | -1.4238 | |
90 | A | A | 0.0000 | |
91 | L | A | 0.0000 | |
92 | D | A | -1.9400 | |
93 | G | A | -1.5447 | |
94 | A | A | 0.0000 | |
95 | K | A | -1.7241 | |
96 | V | A | 0.0000 | |
97 | V | A | 0.0000 | |
98 | I | A | 0.0000 | |
99 | I | A | 0.0000 | |
100 | P | A | 0.0000 | |
101 | A | A | -0.0463 | |
102 | G | A | -0.4904 | |
103 | V | A | -0.5684 | |
104 | P | A | -1.5061 | |
105 | R | A | -2.6836 | |
106 | K | A | -2.2790 | |
107 | P | A | -1.4574 | |
108 | G | A | -1.3773 | |
109 | M | A | -1.8968 | |
110 | T | A | -2.2840 | |
111 | R | A | -3.2134 | |
112 | D | A | -3.0491 | |
113 | D | A | -2.4080 | |
114 | L | A | -2.0490 | |
115 | F | A | 0.0000 | |
116 | S | A | -0.7971 | |
117 | M | A | 0.0533 | |
118 | N | A | 0.0000 | |
119 | A | A | 0.0000 | |
120 | S | A | 0.2408 | |
121 | V | A | 0.2188 | |
122 | V | A | 0.0000 | |
123 | A | A | 0.0000 | |
124 | D | A | -0.9873 | |
125 | L | A | 0.0000 | |
126 | S | A | 0.0000 | |
127 | R | A | -2.4579 | |
128 | A | A | 0.0000 | |
129 | C | A | 0.0000 | |
130 | G | A | 0.0000 | |
131 | K | A | -2.4835 | |
132 | Y | A | -1.5410 | |
133 | C | A | 0.0000 | |
134 | S | A | -1.8187 | |
135 | D | A | -2.3317 | |
136 | A | A | 0.0000 | |
137 | M | A | 0.0000 | |
138 | I | A | 0.0000 | |
139 | C | A | 0.0000 | |
140 | I | A | 0.0000 | |
141 | I | A | 0.0000 | |
142 | T | A | 0.0000 | |
143 | N | A | -1.2405 | |
144 | P | A | -0.9018 | |
145 | V | A | 0.0000 | |
146 | N | A | 0.0000 | |
147 | S | A | 0.0000 | |
148 | T | A | 0.0000 | |
149 | V | A | 0.0000 | |
150 | P | A | 0.0000 | |
151 | I | A | 0.0000 | |
152 | A | A | 0.0000 | |
153 | A | A | 0.0000 | |
154 | E | A | -2.0058 | |
155 | I | A | 0.0000 | |
156 | L | A | 0.0000 | |
157 | K | A | -3.0258 | |
158 | K | A | -2.9620 | |
159 | E | A | -2.8349 | |
160 | G | A | -1.9604 | |
161 | V | A | -1.3855 | |
162 | Y | A | -1.4342 | |
163 | N | A | -1.4491 | |
164 | P | A | -1.0632 | |
165 | R | A | -1.8741 | |
166 | R | A | -1.3483 | |
167 | L | A | 0.0000 | |
168 | F | A | 0.0000 | |
169 | G | A | 0.0000 | |
170 | V | A | 0.0000 | |
171 | T | A | 0.0000 | |
172 | T | A | 0.0000 | |
173 | L | A | 0.0000 | |
174 | D | A | 0.0000 | |
175 | I | A | 0.0000 | |
176 | T | A | 0.0910 | |
177 | R | A | -0.3803 | |
178 | S | A | 0.0000 | |
179 | N | A | 0.0000 | |
180 | T | A | -0.3242 | |
181 | F | A | -0.6412 | |
182 | I | A | 0.0000 | |
183 | A | A | 0.0000 | |
184 | E | A | -2.0698 | |
185 | A | A | -1.1768 | |
186 | K | A | -1.6343 | |
187 | G | A | -1.4100 | |
188 | L | A | -1.2016 | |
189 | D | A | -1.9817 | |
190 | V | A | -0.5804 | |
191 | S | A | -0.9465 | |
192 | K | A | -1.9094 | |
193 | V | A | 0.0000 | |
194 | S | A | -0.5996 | |
195 | C | A | 0.0000 | |
196 | P | A | -0.2159 | |
197 | V | A | 0.0000 | |
198 | I | A | 0.0000 | |
199 | G | A | 0.0000 | |
200 | G | A | 0.0000 | |
201 | H | A | -0.4378 | |
202 | S | A | -0.8735 | |
203 | G | A | -1.1454 | |
204 | N | A | -1.3626 | |
205 | T | A | 0.0000 | |
206 | I | A | 0.0000 | |
207 | V | A | 0.0000 | |
208 | P | A | 0.0000 | |
209 | V | A | 0.0000 | |
210 | L | A | 0.0000 | |
211 | S | A | -0.9369 | |
212 | Q | A | -0.9864 | |
213 | C | A | 0.0000 | |
214 | T | A | -0.7103 | |
215 | P | A | -0.7584 | |
216 | S | A | -0.6306 | |
217 | V | A | -0.7116 | |
218 | N | A | -1.4177 | |
219 | F | A | -1.2013 | |
220 | A | A | -1.3662 | |
221 | Q | A | -2.6231 | |
222 | K | A | -3.0723 | |
223 | A | A | -2.2481 | |
224 | R | A | -2.4619 | |
225 | E | A | -2.8953 | |
226 | E | A | -3.3077 | |
227 | L | A | 0.0000 | |
228 | V | A | 0.0000 | |
229 | A | A | -1.9088 | |
230 | R | A | -2.6864 | |
231 | I | A | 0.0000 | |
232 | Q | A | 0.0000 | |
233 | N | A | -1.9597 | |
234 | A | A | 0.0000 | |
235 | G | A | -1.2991 | |
236 | T | A | -1.6504 | |
237 | E | A | -2.4968 | |
238 | V | A | -0.9639 | |
239 | V | A | -1.0429 | |
240 | N | A | -1.7886 | |
241 | A | A | -1.0764 | |
242 | K | A | -1.0867 | |
243 | A | A | -0.8138 | |
244 | G | A | -1.0932 | |
245 | A | A | -0.8454 | |
246 | G | A | -1.0293 | |
247 | S | A | -0.7537 | |
248 | A | A | 0.1332 | |
249 | T | A | 0.7321 | |
250 | L | A | 1.7037 | |
251 | S | A | 1.1016 | |
252 | M | A | 0.0000 | |
253 | A | A | 0.0000 | |
254 | Y | A | 1.6249 | |
255 | A | A | 0.0000 | |
256 | G | A | 0.0000 | |
257 | A | A | 0.0000 | |
258 | R | A | -0.4942 | |
259 | F | A | 0.0000 | |
260 | A | A | 0.0000 | |
261 | N | A | -0.3497 | |
262 | S | A | -0.2546 | |
263 | L | A | 0.0000 | |
264 | L | A | 0.0000 | |
265 | H | A | -0.9229 | |
266 | A | A | 0.0000 | |
267 | M | A | -1.5878 | |
268 | K | A | -2.6216 | |
269 | G | A | -1.8263 | |
270 | H | A | -1.5144 | |
271 | A | A | -1.1325 | |
272 | D | A | -1.4108 | |
273 | I | A | -0.1821 | |
274 | V | A | 0.6240 | |
275 | E | A | 0.0000 | |
276 | C | A | 0.0000 | |
277 | A | A | 0.0000 | |
278 | F | A | 0.0000 | |
279 | V | A | 0.0000 | |
280 | E | A | -1.4228 | |
281 | C | A | -1.4321 | |
282 | D | A | -2.0141 | |
283 | V | A | -0.3551 | |
284 | A | A | -1.2496 | |
285 | E | A | -2.3032 | |
286 | T | A | 0.0000 | |
287 | E | A | -2.0364 | |
288 | F | A | 0.0000 | |
289 | F | A | 0.0000 | |
290 | A | A | 0.0000 | |
291 | S | A | 0.0000 | |
292 | P | A | 0.5332 | |
293 | V | A | 0.0000 | |
294 | L | A | -0.3566 | |
295 | L | A | 0.0000 | |
296 | G | A | 0.0000 | |
297 | P | A | -1.5780 | |
298 | N | A | -2.1156 | |
299 | G | A | 0.0000 | |
300 | V | A | 0.0000 | |
301 | E | A | -2.4244 | |
302 | K | A | -1.5659 | |
303 | V | A | -0.2531 | |
304 | F | A | 1.0450 | |
305 | G | A | 0.0000 | |
306 | A | A | -0.0852 | |
307 | G | A | -0.9870 | |
308 | K | A | -1.9894 | |
309 | L | A | 0.0000 | |
310 | N | A | -1.6474 | |
311 | E | A | -1.9852 | |
312 | Y | A | -1.5065 | |
313 | E | A | 0.0000 | |
314 | I | A | -1.3271 | |
315 | E | A | -2.7074 | |
316 | L | A | -1.7255 | |
317 | V | A | -1.5648 | |
318 | K | A | -2.9569 | |
319 | K | A | -3.2042 | |
320 | A | A | 0.0000 | |
321 | M | A | 0.0000 | |
322 | P | A | -2.4985 | |
323 | E | A | -3.5007 | |
324 | L | A | 0.0000 | |
325 | K | A | -3.2485 | |
326 | K | A | -3.4857 | |
327 | S | A | -2.5117 | |
328 | I | A | 0.0000 | |
329 | Q | A | -3.0754 | |
330 | K | A | -2.5923 | |
331 | G | A | 0.0000 | |
332 | K | A | -2.0163 | |
333 | E | A | -2.3392 | |
334 | F | A | -0.8922 | |
335 | A | A | 0.0000 | |
336 | A | A | -0.7056 | |
337 | A | A | 0.0411 | |
338 | Y | A | 0.4379 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
4.0 | -0.5648 | 5.76 | View | CSV | PDB |
4.5 | -0.6174 | 5.7605 | View | CSV | PDB |
5.0 | -0.6834 | 5.7621 | View | CSV | PDB |
5.5 | -0.7493 | 5.7667 | View | CSV | PDB |
6.0 | -0.7992 | 5.7792 | View | CSV | PDB |
6.5 | -0.8208 | 5.8064 | View | CSV | PDB |
7.0 | -0.8125 | 5.8505 | View | CSV | PDB |
7.5 | -0.7822 | 5.9057 | View | CSV | PDB |
8.0 | -0.7386 | 5.9658 | View | CSV | PDB |
8.5 | -0.6859 | 6.0277 | View | CSV | PDB |
9.0 | -0.625 | 6.0899 | View | CSV | PDB |