Project name: mi2699_1BLI_Ca_conf5

Status: done

Started: 2026-07-10 01:18:45
Chain sequence(s) A: LNGTLMQYFEWYMPNDGQHWKRLQNDSAYLAEHGITAVWIPPAYKGTSQADVGYGAYDLYDLGEFHQKGTVRTKYGTKGELQSAIKSLHSRDINVYGDVVINHKGGADATEDVTAVEVDPADRNRVISGEHLIKAWTHFHFPGRGSTYSDFKWHWYHFDGTDWDESRKLNRIYKFQGKAWDWEVSNEFGNYDYLMYADIDYDHPDVAAEIKRWGTWYANELQLDGFRLDAVKHIKFSFLRDWVNHVREKTGKEMFTVAEYWSYDLGALENYLNKTNFNHSVFDVPLHYQFHAASTQGGGYDMRKLLNGTVVSKHPLKSVTFVDNHDTQPGQSLESTVQTWFKPLAYAFILTRESGYPQVFYGDMYGTKGDSQREIPALKHKIEPILKARKQYAYGAQHDYFDHHDIVGWTREGDSSVANSGLAALITDGPGGAKRMYVGRQNAGETWHDITGNRSEPVVINSAGWGEFHVNGGSVSIYVQR
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]                                                (00:00:00)
[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]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b3cc44d81ab389f/tmp/folded.pdb                (00:09:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:12:04)
Show buried residues

Minimal score value
-3.6769
Maximal score value
1.4927
Average score
-0.724
Total score value
-348.2525

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
3 L A 0.9387
4 N A -0.3358
5 G A 0.0000
6 T A 0.0000
7 L A 0.0000
8 M A 0.0000
9 Q A 0.0000
10 Y A 0.0000
11 F A 0.0000
12 E A 0.0000
13 W A 0.2859
14 Y A -0.1113
15 M A 0.0000
16 P A -1.1189
17 N A -2.0088
18 D A -2.2140
19 G A 0.0000
20 Q A -2.3156
21 H A 0.0000
22 W A 0.0000
23 K A -2.5801
24 R A -2.2131
25 L A 0.0000
26 Q A -2.1114
27 N A -1.9354
28 D A -1.0914
29 S A 0.0000
30 A A -0.7037
31 Y A 0.3169
32 L A 0.0000
33 A A -1.2983
34 E A -2.0308
35 H A -1.3753
36 G A -1.7309
37 I A 0.0000
38 T A -1.0399
39 A A 0.0000
40 V A 0.0000
41 W A 0.0000
42 I A 0.0000
43 P A 0.0000
44 P A 0.0000
45 A A 0.0000
46 Y A 0.0000
47 K A 0.0000
48 G A 0.0000
49 T A -0.6827
50 S A -0.9950
51 Q A -1.4940
52 A A -1.0571
53 D A -0.6503
54 V A 0.0671
55 G A 0.0000
56 Y A 0.1279
57 G A 0.1769
58 A A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.1997
62 Y A 0.0000
63 D A 0.0000
64 L A 0.0000
65 G A 0.0000
66 E A -0.7918
67 F A -0.5864
68 H A -1.0759
69 Q A 0.0000
70 K A -1.2586
71 G A -1.1234
72 T A -0.7848
73 V A -0.4871
74 R A -1.0661
75 T A 0.0000
76 K A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 T A -0.9501
80 K A -0.9911
81 G A -1.1339
82 E A -1.5820
83 L A 0.0000
84 Q A -1.5668
85 S A -1.5252
86 A A 0.0000
87 I A 0.0000
88 K A -2.7138
89 S A -2.1337
90 L A 0.0000
91 H A -2.6074
92 S A -2.3669
93 R A -3.4511
94 D A -3.1984
95 I A 0.0000
96 N A -1.5708
97 V A 0.0000
98 Y A 0.0000
99 G A 0.0000
100 D A 0.0000
101 V A 0.0000
102 V A 0.0123
103 I A 0.0000
104 N A 0.0000
105 H A 0.4381
106 K A 0.0000
107 G A 0.0000
108 G A -0.2889
109 A A -0.5178
110 D A -1.1072
111 A A -0.8047
112 T A -1.2521
113 E A -2.1759
114 D A -2.1664
115 V A 0.0000
116 T A -0.8189
117 A A 0.0000
118 V A -0.5629
119 E A 0.0000
120 V A 0.0000
121 D A -0.8772
122 P A -0.7095
123 A A -0.7927
124 D A -1.7114
125 R A -1.7402
126 N A -2.1866
127 R A -2.0406
128 V A 0.0155
129 I A 0.7434
130 S A -0.0041
131 G A -0.9352
132 E A -1.6905
133 H A -0.6797
134 L A 0.3192
135 I A 0.0000
136 K A -1.7892
137 A A 0.0000
138 W A -0.0316
139 T A 0.0000
140 H A -1.2292
141 F A 0.0000
142 H A -1.6001
143 F A -1.0182
144 P A -0.9373
145 G A -0.8126
146 R A 0.0000
147 G A -1.0960
148 S A -1.2431
149 T A -0.3850
150 Y A 0.0360
151 S A 0.0000
152 D A -2.0994
153 F A -1.6650
154 K A -2.2573
155 W A -0.8787
156 H A -0.6084
157 W A -0.1896
158 Y A 0.3935
159 H A 0.0000
160 F A 0.0000
161 D A 0.0000
162 G A 0.0000
163 T A 0.0000
164 D A -0.1127
165 W A -0.3072
166 D A 0.0000
167 E A -1.9362
168 S A -1.5501
169 R A -2.1012
170 K A -2.5410
171 L A -1.4799
172 N A -1.8232
173 R A -1.5591
174 I A -0.4368
175 Y A 0.0000
176 K A -1.0217
177 F A 0.0000
178 Q A -1.3830
179 G A -0.9960
180 K A -0.9068
181 A A -0.7595
182 W A 0.0000
183 D A -0.5811
184 W A -0.4318
185 E A -1.5671
186 V A 0.0000
187 S A -1.3380
188 N A -2.3327
189 E A -2.0642
190 F A -0.5442
191 G A -1.7341
192 N A -1.6955
193 Y A -0.8271
194 D A 0.0000
195 Y A 0.0000
196 L A 0.9720
197 M A 1.2516
198 Y A 1.4927
199 A A 0.0000
200 D A 0.0000
201 I A 0.0000
202 D A 0.0000
203 Y A 0.0000
204 D A -2.1145
205 H A -1.5696
206 P A -1.7511
207 D A -2.2706
208 V A 0.0000
209 A A -1.3782
210 A A -1.2122
211 E A -1.2038
212 I A 0.0000
213 K A -1.5374
214 R A -1.4452
215 W A 0.0000
216 G A 0.0000
217 T A -1.5547
218 W A -1.1089
219 Y A 0.0000
220 A A 0.0000
221 N A -2.0973
222 E A -1.5088
223 L A 0.0000
224 Q A -2.1909
225 L A 0.0000
226 D A -1.2844
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -1.0720
232 A A -0.5400
233 V A 0.0000
234 K A -0.8316
235 H A 0.0000
236 I A 0.0000
237 K A -0.7539
238 F A -1.2482
239 S A -1.3967
240 F A 0.0000
241 L A 0.0000
242 R A -2.1107
243 D A -2.3924
244 W A 0.0000
245 V A 0.0000
246 N A -2.5731
247 H A -2.4882
248 V A 0.0000
249 R A -3.1098
250 E A -3.6769
251 K A -3.3914
252 T A -2.6359
253 G A -2.6196
254 K A -2.6630
255 E A -2.7164
256 M A 0.0000
257 F A -0.3575
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.4857
262 Y A -0.0161
263 W A 0.0667
264 S A 0.1546
265 Y A 0.5075
266 D A -1.1832
267 L A -1.1586
268 G A -0.9825
269 A A -1.0381
270 L A 0.0000
271 E A -1.9985
272 N A -2.4206
273 Y A 0.0000
274 L A 0.0000
275 N A -2.9687
276 K A -3.3150
277 T A 0.0000
278 N A -2.3698
279 F A -1.2084
280 N A -1.1880
281 H A 0.0000
282 S A 0.1657
283 V A 0.0000
284 F A 0.0000
285 D A 0.0000
286 V A 0.0000
287 P A 0.0000
288 L A 0.0000
289 H A 0.0000
290 Y A 0.3458
291 Q A -0.3379
292 F A 0.0000
293 H A -0.5312
294 A A -0.5177
295 A A 0.0000
296 S A 0.0000
297 T A -0.8541
298 Q A -1.4010
299 G A -1.0101
300 G A -0.9455
301 G A -0.9455
302 Y A -1.2378
303 D A -1.8039
304 M A 0.0000
305 R A -3.4905
306 K A -2.9775
307 L A 0.0000
308 L A -1.1419
309 N A -2.2033
310 G A -1.4328
311 T A 0.0000
312 V A 0.0000
313 V A 0.0000
314 S A -1.2598
315 K A -1.9247
316 H A -0.7490
317 P A -0.2858
318 L A 1.1080
319 K A 0.0976
320 S A 0.0000
321 V A 0.0000
322 T A 0.0000
323 F A 0.0000
324 V A 0.0000
325 D A 0.0000
326 N A 0.0000
327 H A 0.0000
328 D A -0.5615
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.3611
333 Q A -0.7125
334 S A -0.4547
335 L A -0.0414
336 E A -0.7601
337 S A 0.0000
338 T A -0.6905
339 V A 0.0000
340 Q A -0.6874
341 T A -0.1976
342 W A 0.1838
343 F A 0.0000
344 K A 0.0000
345 P A 0.0000
346 L A 0.0000
347 A A 0.0000
348 Y A 0.0000
349 A A 0.0000
350 F A 0.0000
351 I A 0.0000
352 L A 0.0000
353 T A 0.0000
354 R A 0.0000
355 E A -1.6016
356 S A -0.5915
357 G A 0.0440
358 Y A 0.3071
359 P A 0.0000
360 Q A 0.0000
361 V A 0.0000
362 F A 0.0000
363 Y A 0.0000
364 G A 0.0000
365 D A 0.0000
366 M A 0.0000
367 Y A -0.3402
368 G A 0.0000
369 T A 0.0000
370 K A -1.4254
371 G A -1.9369
372 D A -2.6745
373 S A -2.4945
374 Q A -2.6047
375 R A -2.9750
376 E A -2.2845
377 I A 0.0000
378 P A -0.7018
379 A A -0.6675
380 L A 0.0000
381 K A -2.1634
382 H A -2.2951
383 K A -2.1910
384 I A 0.0000
385 E A -2.2193
386 P A -1.2611
387 I A 0.0000
388 L A 0.0000
389 K A -1.8659
390 A A 0.0000
391 R A 0.0000
392 K A -1.9394
393 Q A -1.6994
394 Y A -1.1375
395 A A 0.0000
396 Y A -0.7392
397 G A -0.7368
398 A A -0.7334
399 Q A -1.1221
400 H A -1.1091
401 D A -1.7976
402 Y A -1.5800
403 F A -2.0216
404 D A -2.7240
405 H A -2.4028
406 H A -2.3903
407 D A -1.5243
408 I A -1.0187
409 V A 0.0000
410 G A 0.0000
411 W A 0.0000
412 T A 0.0000
413 R A 0.0000
414 E A -1.2104
415 G A -1.2336
416 D A -1.7738
417 S A -1.1599
418 S A -0.6085
419 V A -0.4795
420 A A -0.7790
421 N A -1.8115
422 S A 0.0000
423 G A 0.0000
424 L A 0.0000
425 A A 0.0000
426 A A 0.0000
427 L A 0.0000
428 I A 0.0000
429 T A 0.0000
430 D A 0.0000
431 G A 0.0000
432 P A -0.8369
433 G A -1.0112
434 G A -0.7235
435 A A -1.1680
436 K A -1.9535
437 R A -2.6102
438 M A 0.0000
439 Y A -0.9014
440 V A 0.0000
441 G A 0.0000
442 R A -2.6077
443 Q A -2.5574
444 N A 0.0000
445 A A -1.5991
446 G A -1.3975
447 E A -1.2189
448 T A -0.3942
449 W A 0.0000
450 H A -0.8180
451 D A -0.9947
452 I A -0.5120
453 T A -0.9009
454 G A -1.2210
455 N A -1.4533
456 R A -1.4300
457 S A -1.1913
458 E A -1.1985
459 P A -0.4318
460 V A 0.0000
461 V A 0.6876
462 I A 0.0000
463 N A -1.5346
464 S A -1.2654
465 A A -0.9770
466 G A 0.0000
467 W A -0.7916
468 G A 0.0000
469 E A -2.4675
470 F A 0.0000
471 H A -1.2771
472 V A 0.0000
473 N A -1.3561
474 G A -1.1406
475 G A -0.6227
476 S A -0.5780
477 V A 0.0000
478 S A 0.0000
479 I A 0.0000
480 Y A 0.0000
481 V A 0.0000
482 Q A -1.6495
483 R A -2.2435
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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 -0.6033 2.7529 View CSV PDB
4.5 -0.6521 2.5272 View CSV PDB
5.0 -0.7102 2.2225 View CSV PDB
5.5 -0.7672 2.1932 View CSV PDB
6.0 -0.8131 2.1812 View CSV PDB
6.5 -0.8417 2.1665 View CSV PDB
7.0 -0.8535 2.1506 View CSV PDB
7.5 -0.8539 2.1343 View CSV PDB
8.0 -0.8471 2.1187 View CSV PDB
8.5 -0.8336 2.105 View CSV PDB
9.0 -0.8121 2.0934 View CSV PDB