Project name: mi2699_1BLI_Ca_conf2

Status: done

Started: 2026-07-10 01:17:32
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                                          (00:04:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/73856ff75ccea99/tmp/folded.pdb                (00:04:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:48)
Show buried residues

Minimal score value
-3.6648
Maximal score value
1.6973
Average score
-0.694
Total score value
-333.7979

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 0.7768
4 N A -0.8208
5 G A -0.3939
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 0.7238
14 Y A -0.0890
15 M A 0.0000
16 P A -0.9455
17 N A -1.7070
18 D A -1.9705
19 G A -1.7690
20 Q A -2.0736
21 H A 0.0000
22 W A 0.0000
23 K A -2.2481
24 R A -2.0318
25 L A 0.0000
26 Q A -2.1331
27 N A -2.0135
28 D A -1.1434
29 S A 0.0000
30 A A -1.0946
31 Y A -0.7924
32 L A 0.0000
33 A A -1.6217
34 E A -2.3183
35 H A 0.0000
36 G A 0.0000
37 I A 0.0000
38 T A -0.8304
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 -0.5341
49 T A -0.7889
50 S A -1.0556
51 Q A -1.6596
52 A A -1.1640
53 D A -0.8150
54 V A 0.1333
55 G A 0.0000
56 Y A 0.1017
57 G A 0.0286
58 A A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.2029
62 Y A 0.0000
63 D A 0.0000
64 L A 0.0000
65 G A 0.0000
66 E A -0.8058
67 F A -0.5852
68 H A -1.1696
69 Q A 0.0000
70 K A -1.2871
71 G A -1.1420
72 T A 0.0000
73 V A -0.5904
74 R A -0.9489
75 T A 0.0000
76 K A 0.0000
77 Y A 0.0000
78 G A 0.0000
79 T A -0.8188
80 K A -0.8139
81 G A -1.0246
82 E A -1.5862
83 L A 0.0000
84 Q A -1.4730
85 S A -1.4638
86 A A 0.0000
87 I A 0.0000
88 K A -2.6009
89 S A -2.1459
90 L A 0.0000
91 H A -2.5103
92 S A -2.2262
93 R A -3.3511
94 D A -3.2008
95 I A 0.0000
96 N A -1.5426
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 0.0870
103 I A 0.0000
104 N A 0.0000
105 H A 0.5429
106 K A 0.0000
107 G A 0.0000
108 G A -0.1830
109 A A -0.2536
110 D A -0.8033
111 A A -0.5298
112 T A -0.8773
113 E A -1.5358
114 D A -2.0187
115 V A 0.0000
116 T A -1.2498
117 A A 0.0000
118 V A -0.7403
119 E A -0.4444
120 V A 0.0000
121 D A -0.6203
122 P A -0.6657
123 A A -0.8765
124 D A -1.6546
125 R A -1.7223
126 N A -1.9973
127 R A -1.8307
128 V A 0.5290
129 I A 1.6973
130 S A 0.2689
131 G A -0.8979
132 E A -2.3325
133 H A -1.6480
134 L A -0.6448
135 I A 0.0000
136 K A -1.9045
137 A A 0.0000
138 W A -0.0006
139 T A 0.0000
140 H A -0.8678
141 F A 0.0000
142 H A -1.4286
143 F A -0.9609
144 P A -0.9198
145 G A -0.9253
146 R A 0.0000
147 G A -0.9511
148 S A -1.2288
149 T A -0.3864
150 Y A 0.0535
151 S A 0.0000
152 D A -2.0548
153 F A -1.6869
154 K A -2.1589
155 W A -0.9331
156 H A -0.7280
157 W A -0.2029
158 Y A 0.2049
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 -0.5190
165 W A -0.9518
166 D A 0.0000
167 E A -1.8230
168 S A -1.9268
169 R A -2.8918
170 K A -2.7919
171 L A -1.7438
172 N A -2.0491
173 R A -1.5057
174 I A 0.0000
175 Y A 0.0000
176 K A -0.8429
177 F A 0.0000
178 Q A -1.3768
179 G A -0.8545
180 K A -0.7405
181 A A -0.6114
182 W A 0.0000
183 D A 0.0000
184 W A -0.6080
185 E A -1.7666
186 V A 0.0000
187 S A -1.4357
188 N A -2.1584
189 E A -2.0706
190 F A -0.5735
191 G A -1.8549
192 N A 0.0000
193 Y A -0.8178
194 D A 0.0000
195 Y A 0.0000
196 L A 1.3657
197 M A 1.3938
198 Y A 1.4629
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 -2.0837
205 H A -1.5635
206 P A -1.6897
207 D A -2.1810
208 V A 0.0000
209 A A -1.3149
210 A A -1.2144
211 E A -1.0508
212 I A -0.5582
213 K A -1.0914
214 R A -1.2344
215 W A 0.0000
216 G A 0.0000
217 T A -1.5829
218 W A -1.0182
219 Y A 0.0000
220 A A 0.0000
221 N A -2.0003
222 E A -1.3392
223 L A 0.0000
224 Q A -2.0277
225 L A 0.0000
226 D A -1.2438
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.9609
232 A A -0.3917
233 V A 0.0000
234 K A -0.9463
235 H A 0.0000
236 I A 0.0000
237 K A -1.1472
238 F A 0.0000
239 S A -1.3735
240 F A 0.0000
241 L A 0.0000
242 R A -1.9437
243 D A -1.8065
244 W A 0.0000
245 V A 0.0000
246 N A -2.5228
247 H A -2.4193
248 V A 0.0000
249 R A -2.9945
250 E A -3.6648
251 K A -3.3568
252 T A -2.5923
253 G A -2.3854
254 K A -2.4610
255 E A -2.5625
256 M A 0.0000
257 F A -0.3768
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.4693
262 Y A 0.0396
263 W A 0.2491
264 S A 0.2823
265 Y A 0.6085
266 D A -1.1419
267 L A -1.0377
268 G A -1.0583
269 A A -0.9768
270 L A 0.0000
271 E A -1.7774
272 N A -2.1820
273 Y A 0.0000
274 L A 0.0000
275 N A -2.7410
276 K A -3.1938
277 T A 0.0000
278 N A -2.3182
279 F A -0.8806
280 N A -0.6185
281 H A 0.0000
282 S A 0.0000
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 0.5367
291 Q A -0.2449
292 F A 0.0000
293 H A -0.5333
294 A A -0.5709
295 A A 0.0000
296 S A 0.0000
297 T A -0.9110
298 Q A -1.5520
299 G A -1.1895
300 G A -1.1326
301 G A -1.0976
302 Y A -1.2499
303 D A -1.7312
304 M A 0.0000
305 R A -2.8430
306 K A -2.9567
307 L A 0.0000
308 L A -1.3074
309 N A -2.1407
310 G A -1.3733
311 T A 0.0000
312 V A 0.0000
313 V A 0.0000
314 S A -1.2010
315 K A -1.6496
316 H A -0.6268
317 P A -0.1242
318 L A 1.1456
319 K A 0.2133
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 -0.5877
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.4947
333 Q A -0.5969
334 S A -0.4717
335 L A -0.1639
336 E A -0.7102
337 S A -0.4247
338 T A -0.7397
339 V A 0.0000
340 Q A -0.8743
341 T A -0.3251
342 W A 0.1680
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 -2.0710
356 S A -0.7391
357 G A -0.1231
358 Y A -0.0078
359 P A 0.0000
360 Q A 0.0000
361 V A 0.0000
362 F A 0.0000
363 Y A 0.1196
364 G A 0.0000
365 D A 0.0000
366 M A 0.0000
367 Y A -0.2240
368 G A 0.0000
369 T A 0.0000
370 K A -1.9383
371 G A -2.1661
372 D A -2.8511
373 S A -2.6054
374 Q A -2.6958
375 R A -3.0780
376 E A -2.4417
377 I A 0.0000
378 P A -0.8031
379 A A -0.5984
380 L A 0.0000
381 K A -2.1585
382 H A -2.5525
383 K A -2.5025
384 I A 0.0000
385 E A -3.0951
386 P A -1.7081
387 I A 0.0000
388 L A 0.0000
389 K A -1.9110
390 A A 0.0000
391 R A 0.0000
392 K A -1.0287
393 Q A -0.6478
394 Y A -0.8184
395 A A 0.0000
396 Y A -0.8999
397 G A -1.2483
398 A A -1.2227
399 Q A -1.5652
400 H A -1.3526
401 D A -1.6117
402 Y A -1.5103
403 F A -1.9248
404 D A -2.6666
405 H A -2.1875
406 H A -2.0760
407 D A -1.4051
408 I A -0.8946
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 -2.0206
415 G A 0.0000
416 D A -1.8473
417 S A -0.9447
418 S A -0.4670
419 V A -0.1988
420 A A -0.6936
421 N A -1.7181
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 -0.9682
432 P A -0.8574
433 G A -0.9436
434 G A -0.6167
435 A A -0.8997
436 K A -1.4692
437 R A -2.0975
438 M A 0.0000
439 Y A -0.7004
440 V A 0.0000
441 G A 0.0000
442 R A -2.6863
443 Q A -2.5502
444 N A 0.0000
445 A A -1.3071
446 G A -0.9159
447 E A -0.9008
448 T A -0.3026
449 W A 0.0000
450 H A -0.7680
451 D A 0.0000
452 I A -0.2981
453 T A -0.7045
454 G A -0.9457
455 N A -1.3317
456 R A -1.3771
457 S A -1.0519
458 E A -1.0051
459 P A -0.5112
460 V A 0.0000
461 V A 1.0196
462 I A 0.0000
463 N A -1.1846
464 S A -1.1788
465 A A -0.9607
466 G A 0.0000
467 W A -0.2756
468 G A 0.0000
469 E A -1.2795
470 F A 0.0000
471 H A -1.0878
472 V A 0.0000
473 N A -1.1545
474 G A -1.0323
475 G A -0.5696
476 S A -0.4627
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 -1.5489
483 R A -2.1879
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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 -0.5847 2.535 View CSV PDB
4.5 -0.6305 2.5183 View CSV PDB
5.0 -0.6837 2.4999 View CSV PDB
5.5 -0.7343 2.4861 View CSV PDB
6.0 -0.7734 2.4857 View CSV PDB
6.5 -0.7967 2.5064 View CSV PDB
7.0 -0.8057 2.5455 View CSV PDB
7.5 -0.8053 2.5947 View CSV PDB
8.0 -0.7989 2.6483 View CSV PDB
8.5 -0.7865 2.7047 View CSV PDB
9.0 -0.7666 2.7649 View CSV PDB