Chain sequence(s) |
A: MFGLIGHLTSLEQARDVSRRMGYDEYADQGLEFWSSAPPQIVDEITVTSATGKVIHGRYIESCFLPEMLAARRFKTATRKVLNAMSHHAQKHGIDISALGGFTSIIFENFDLASLRQVRDTTLEFERFTTGNTHTAYVICRQVEAAAKTLGIDITQATVAVVGATGDIGSAVCRWLDLKLGVGDLILTARNQERLDNLQAELGRGKILPLEAALPEADFIVWVASSMPQGVVIDPATLKQPCVLIDGGYPKNLGSKVQGEGIYVLNGGVVEHCFDIDWQIMSAAEMARPERQMFACFAEAMLLEFEGWHTNFSWGRNQITIEKMEAIGEASVRHGFQPLALAI
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] (00:00:04) [WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow to prevent this behavior) (00:00:04) [INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:04) [INFO] runJob: Creating pdb object from: input.pdb (00:00:04) [INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04) [INFO] FoldX: Starting FoldX energy minimization (00:00:04) [INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:02:45) [INFO] agg3D: Running pKa-ANI on /STORAGE/DATA/lcbio/aggreskan/42d741edc7da6eb/tmp/folded.pdb (00:02:45) [INFO] Main: Simulation completed successfully. (00:05:13) |
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 | -0.5394 | |
2 | F | A | 0.0000 | |
3 | G | A | 0.0000 | |
4 | L | A | 0.0000 | |
5 | I | A | 0.0000 | |
6 | G | A | 0.0000 | |
7 | H | A | 0.0000 | |
8 | L | A | -0.2025 | |
9 | T | A | -0.5119 | |
10 | S | A | -1.2485 | |
11 | L | A | -1.4943 | |
12 | E | A | -2.7577 | |
13 | Q | A | -2.2390 | |
14 | A | A | 0.0000 | |
15 | R | A | -4.3475 | |
16 | D | A | -4.3172 | |
17 | V | A | -2.7433 | |
18 | S | A | 0.0000 | |
19 | R | A | -4.7134 | |
20 | R | A | -3.5575 | |
21 | M | A | -1.9505 | |
22 | G | A | -1.8366 | |
23 | Y | A | -2.4225 | |
24 | D | A | -4.2687 | |
25 | E | A | -3.5149 | |
26 | Y | A | -2.6941 | |
27 | A | A | -4.1990 | |
28 | D | A | -3.6522 | |
29 | Q | A | -2.3465 | |
30 | G | A | -1.4104 | |
31 | L | A | -0.7713 | |
32 | E | A | -1.7157 | |
33 | F | A | -1.1056 | |
34 | W | A | 0.0000 | |
35 | S | A | -1.1518 | |
36 | S | A | -0.6594 | |
37 | A | A | 0.0000 | |
38 | P | A | -0.4880 | |
39 | P | A | -0.2509 | |
40 | Q | A | -0.1269 | |
41 | I | A | -0.0094 | |
42 | V | A | -0.1073 | |
43 | D | A | -1.2205 | |
44 | E | A | -2.3465 | |
45 | I | A | 0.0000 | |
46 | T | A | -0.9990 | |
47 | V | A | 0.0000 | |
48 | T | A | 0.1023 | |
49 | S | A | 0.0000 | |
50 | A | A | -0.1843 | |
51 | T | A | -0.7204 | |
52 | G | A | -0.5560 | |
53 | K | A | -0.5141 | |
54 | V | A | 0.8288 | |
55 | I | A | 0.0000 | |
56 | H | A | -0.8446 | |
57 | G | A | 0.0000 | |
58 | R | A | -1.0644 | |
59 | Y | A | 0.0000 | |
60 | I | A | 0.0000 | |
61 | E | A | 0.0000 | |
62 | S | A | 0.0000 | |
63 | C | A | 0.0000 | |
64 | F | A | 0.0000 | |
65 | L | A | 0.0000 | |
66 | P | A | 0.0000 | |
67 | E | A | -1.2160 | |
68 | M | A | 0.0000 | |
69 | L | A | 0.0000 | |
70 | A | A | -1.0698 | |
71 | A | A | -1.2665 | |
72 | R | A | -2.4879 | |
73 | R | A | -2.4160 | |
74 | F | A | -0.9622 | |
75 | K | A | -1.9567 | |
76 | T | A | -1.6713 | |
77 | A | A | 0.0000 | |
78 | T | A | 0.0000 | |
79 | R | A | -0.9950 | |
80 | K | A | 0.0000 | |
81 | V | A | 0.0000 | |
82 | L | A | 0.0000 | |
83 | N | A | -0.7000 | |
84 | A | A | 0.0000 | |
85 | M | A | 0.0000 | |
86 | S | A | 0.0000 | |
87 | H | A | -1.0148 | |
88 | A | A | 0.0000 | |
89 | Q | A | -1.7699 | |
90 | K | A | -2.4232 | |
91 | H | A | -1.7805 | |
92 | G | A | -1.5420 | |
93 | I | A | 0.0000 | |
94 | D | A | -1.5651 | |
95 | I | A | 0.0000 | |
96 | S | A | 0.0000 | |
97 | A | A | 0.0000 | |
98 | L | A | 0.0000 | |
99 | G | A | 0.0000 | |
100 | G | A | 0.1010 | |
101 | F | A | 0.0000 | |
102 | T | A | 0.0000 | |
103 | S | A | -0.2712 | |
104 | I | A | -0.3975 | |
105 | I | A | 0.0000 | |
106 | F | A | 0.0000 | |
107 | E | A | -1.7643 | |
108 | N | A | -1.8363 | |
109 | F | A | -1.0115 | |
110 | D | A | -2.1429 | |
111 | L | A | 0.0000 | |
112 | A | A | -1.1455 | |
113 | S | A | -0.9157 | |
114 | L | A | -0.8775 | |
115 | R | A | -2.2494 | |
116 | Q | A | -2.6896 | |
117 | V | A | 0.0000 | |
118 | R | A | -3.2083 | |
119 | D | A | -3.1258 | |
120 | T | A | -2.5297 | |
121 | T | A | -1.8201 | |
122 | L | A | 0.0000 | |
123 | E | A | -1.9520 | |
124 | F | A | -1.4321 | |
125 | E | A | -2.3709 | |
126 | R | A | -1.9537 | |
127 | F | A | 0.0000 | |
128 | T | A | 0.0000 | |
129 | T | A | 0.0000 | |
130 | G | A | 0.0000 | |
131 | N | A | -0.1243 | |
132 | T | A | 0.0000 | |
133 | H | A | 0.0000 | |
134 | T | A | 0.0000 | |
135 | A | A | 0.0000 | |
136 | Y | A | 0.0000 | |
137 | V | A | 0.0000 | |
138 | I | A | 0.0000 | |
139 | C | A | 0.0000 | |
140 | R | A | -0.7064 | |
141 | Q | A | 0.0000 | |
142 | V | A | 0.0000 | |
143 | E | A | -0.8334 | |
144 | A | A | -0.7180 | |
145 | A | A | 0.0000 | |
146 | A | A | 0.0000 | |
147 | K | A | -1.9313 | |
148 | T | A | -0.5728 | |
149 | L | A | -0.4082 | |
150 | G | A | -0.9714 | |
151 | I | A | -1.0499 | |
152 | D | A | -1.7979 | |
153 | I | A | -1.3567 | |
154 | T | A | -1.2847 | |
155 | Q | A | -1.9205 | |
156 | A | A | 0.0000 | |
157 | T | A | -1.4471 | |
158 | V | A | 0.0000 | |
159 | A | A | 0.0000 | |
160 | V | A | 0.0000 | |
161 | V | A | 0.0000 | |
162 | G | A | -0.3305 | |
163 | A | A | 0.0000 | |
164 | T | A | -1.7726 | |
165 | G | A | -0.5686 | |
166 | D | A | 0.0000 | |
167 | I | A | -0.1287 | |
168 | G | A | 0.0000 | |
169 | S | A | 0.0000 | |
170 | A | A | 0.0000 | |
171 | V | A | 0.0000 | |
172 | C | A | 0.0000 | |
173 | R | A | -0.1938 | |
174 | W | A | 0.0000 | |
175 | L | A | 0.0000 | |
176 | D | A | -0.2379 | |
177 | L | A | 0.9226 | |
178 | K | A | -0.3016 | |
179 | L | A | -0.1558 | |
180 | G | A | -0.5122 | |
181 | V | A | 0.0000 | |
182 | G | A | -1.6873 | |
183 | D | A | -2.3277 | |
184 | L | A | 0.0000 | |
185 | I | A | 0.0000 | |
186 | L | A | 0.0000 | |
187 | T | A | 0.0000 | |
188 | A | A | -1.4806 | |
189 | R | A | -2.9526 | |
190 | N | A | -3.4245 | |
191 | Q | A | -3.8651 | |
192 | E | A | -4.4992 | |
193 | R | A | -4.4441 | |
194 | L | A | 0.0000 | |
195 | D | A | -3.8314 | |
196 | N | A | -3.7082 | |
197 | L | A | 0.0000 | |
198 | Q | A | -2.6640 | |
199 | A | A | -2.1574 | |
200 | E | A | -2.5628 | |
201 | L | A | -1.3487 | |
202 | G | A | -1.4711 | |
203 | R | A | -1.6931 | |
204 | G | A | -1.6567 | |
205 | K | A | -2.0625 | |
206 | I | A | -0.8086 | |
207 | L | A | -0.3088 | |
208 | P | A | -0.8337 | |
209 | L | A | -0.7550 | |
210 | E | A | -1.8710 | |
211 | A | A | -1.0937 | |
212 | A | A | 0.0000 | |
213 | L | A | 0.0000 | |
214 | P | A | -1.5478 | |
215 | E | A | -2.1399 | |
216 | A | A | 0.0000 | |
217 | D | A | -1.0801 | |
218 | F | A | 0.0000 | |
219 | I | A | 0.0000 | |
220 | V | A | 0.0000 | |
221 | W | A | 0.0000 | |
222 | V | A | 0.1420 | |
223 | A | A | -0.2227 | |
224 | S | A | -0.2282 | |
225 | M | A | -0.3597 | |
226 | P | A | -0.7104 | |
227 | Q | A | -1.1855 | |
228 | G | A | -0.3427 | |
229 | V | A | 0.6569 | |
230 | V | A | 0.9932 | |
231 | I | A | 0.0000 | |
232 | D | A | -1.7230 | |
233 | P | A | -1.6938 | |
234 | A | A | -1.1273 | |
235 | T | A | -1.2138 | |
236 | L | A | -1.2003 | |
237 | K | A | -1.8249 | |
238 | Q | A | -1.9415 | |
239 | P | A | -1.2482 | |
240 | C | A | 0.0000 | |
241 | V | A | 0.0000 | |
242 | L | A | 0.0000 | |
243 | I | A | 0.0000 | |
244 | D | A | 0.0000 | |
245 | G | A | -0.1400 | |
246 | G | A | 0.0000 | |
247 | Y | A | -0.0543 | |
248 | P | A | 0.0000 | |
249 | K | A | -0.7388 | |
250 | N | A | 0.0000 | |
251 | L | A | 0.0000 | |
252 | G | A | -0.4616 | |
253 | S | A | -0.9917 | |
254 | K | A | -2.0253 | |
255 | V | A | 0.0000 | |
256 | Q | A | -2.1215 | |
257 | G | A | -2.0315 | |
258 | E | A | -2.4173 | |
259 | G | A | -1.6063 | |
260 | I | A | -0.7605 | |
261 | Y | A | 0.6241 | |
262 | V | A | 0.8379 | |
263 | L | A | 0.0000 | |
264 | N | A | -0.1751 | |
265 | G | A | 0.0000 | |
266 | G | A | 0.0000 | |
267 | V | A | 0.0000 | |
268 | V | A | 0.0000 | |
269 | E | A | -1.3578 | |
270 | H | A | 0.0000 | |
271 | C | A | -0.0105 | |
272 | F | A | -0.2438 | |
273 | D | A | -2.2646 | |
274 | I | A | 0.0000 | |
275 | D | A | -2.6185 | |
276 | W | A | -1.7767 | |
277 | Q | A | -1.0175 | |
278 | I | A | 0.0000 | |
279 | M | A | 0.0000 | |
280 | S | A | -1.1417 | |
281 | A | A | -1.1254 | |
282 | A | A | -0.8942 | |
283 | E | A | -2.0874 | |
284 | M | A | 0.0000 | |
285 | A | A | -1.3505 | |
286 | R | A | -2.5191 | |
287 | P | A | -2.2088 | |
288 | E | A | -2.2751 | |
289 | R | A | -1.9089 | |
290 | Q | A | 0.0000 | |
291 | M | A | 0.0000 | |
292 | F | A | 0.1709 | |
293 | A | A | 0.0000 | |
294 | C | A | 0.1001 | |
295 | F | A | 0.0000 | |
296 | A | A | 0.0000 | |
297 | E | A | 0.0000 | |
298 | A | A | 0.0000 | |
299 | M | A | 0.0000 | |
300 | L | A | 0.0000 | |
301 | L | A | 0.0000 | |
302 | E | A | -0.7217 | |
303 | F | A | 0.0000 | |
304 | E | A | -1.2046 | |
305 | G | A | -1.0428 | |
306 | W | A | -0.5456 | |
307 | H | A | -1.4149 | |
308 | T | A | -1.2186 | |
309 | N | A | -1.1025 | |
310 | F | A | -0.3981 | |
311 | S | A | 0.0000 | |
312 | W | A | -0.7248 | |
313 | G | A | -1.1867 | |
314 | R | A | -1.9148 | |
315 | N | A | -1.5386 | |
316 | Q | A | -1.7919 | |
317 | I | A | 0.0000 | |
318 | T | A | -1.3416 | |
319 | I | A | -1.2543 | |
320 | E | A | -2.5932 | |
321 | K | A | -2.3191 | |
322 | M | A | 0.0000 | |
323 | E | A | -2.7431 | |
324 | A | A | -2.0090 | |
325 | I | A | 0.0000 | |
326 | G | A | 0.0000 | |
327 | E | A | -2.3479 | |
328 | A | A | 0.0000 | |
329 | S | A | 0.0000 | |
330 | V | A | -0.5134 | |
331 | R | A | -1.8597 | |
332 | H | A | 0.0000 | |
333 | G | A | -0.2963 | |
334 | F | A | 0.0000 | |
335 | Q | A | -1.2466 | |
336 | P | A | -0.6136 | |
337 | L | A | -0.3090 | |
338 | A | A | 0.1377 | |
339 | L | A | 1.0363 | |
340 | A | A | 1.3673 | |
341 | I | A | 2.1243 |
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 | -0.6122 | 3.4262 | View | CSV | PDB |
4.5 | -0.6895 | 3.4262 | View | CSV | PDB |
5.0 | -0.7849 | 3.4262 | View | CSV | PDB |
5.5 | -0.8833 | 3.4262 | View | CSV | PDB |
6.0 | -0.9709 | 3.4262 | View | CSV | PDB |
6.5 | -1.0377 | 3.4262 | View | CSV | PDB |
7.0 | -1.0821 | 3.4262 | View | CSV | PDB |
7.5 | -1.11 | 3.4262 | View | CSV | PDB |
8.0 | -1.1278 | 3.4262 | View | CSV | PDB |
8.5 | -1.1373 | 3.4262 | View | CSV | PDB |
9.0 | -1.1366 | 3.4262 | View | CSV | PDB |