Project name: mi2699_1BLI_Ca_conf1

Status: done

Started: 2026-07-10 01:17:05
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]                                                (00:00:01)
[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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b203f77f222baa1/tmp/folded.pdb                (00:05:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:10:04)
Show buried residues

Minimal score value
-3.6126
Maximal score value
1.391
Average score
-0.6958
Total score value
-334.6638

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 1.2897
4 N A 0.1287
5 G A 0.0816
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 0.3355
14 Y A -0.2840
15 M A 0.0000
16 P A -1.0044
17 N A -1.5896
18 D A -2.2747
19 G A 0.0000
20 Q A -1.6431
21 H A 0.0000
22 W A 0.0000
23 K A -2.0790
24 R A -1.8987
25 L A 0.0000
26 Q A -1.9271
27 N A -1.9298
28 D A -1.0852
29 S A 0.0000
30 A A -1.1579
31 Y A -0.4694
32 L A 0.0000
33 A A -1.5928
34 E A -1.9654
35 H A 0.0000
36 G A 0.0000
37 I A 0.0000
38 T A -1.0778
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 -0.7323
50 S A -0.8714
51 Q A -1.3040
52 A A -0.8280
53 D A -0.5999
54 V A 0.0413
55 G A 0.0000
56 Y A 0.1401
57 G A 0.1151
58 A A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.2164
62 Y A 0.0000
63 D A 0.0000
64 L A 0.0000
65 G A 0.0000
66 E A -1.0047
67 F A -0.6799
68 H A -1.1945
69 Q A 0.0000
70 K A -1.2112
71 G A -1.0668
72 T A 0.0000
73 V A -0.5145
74 R A -0.8071
75 T A 0.0000
76 K A -1.1205
77 Y A 0.0000
78 G A 0.0000
79 T A -0.7808
80 K A -0.8498
81 G A -1.1376
82 E A -1.2086
83 L A 0.0000
84 Q A -1.5079
85 S A -1.3744
86 A A 0.0000
87 I A 0.0000
88 K A -2.7766
89 S A -2.2413
90 L A 0.0000
91 H A -2.9319
92 S A -2.4335
93 R A -3.4933
94 D A -3.3057
95 I A 0.0000
96 N A -1.5785
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 0.0890
103 I A 0.0000
104 N A 0.0000
105 H A 0.0000
106 K A 0.0000
107 G A 0.1731
108 G A -0.3571
109 A A -0.5054
110 D A -1.0402
111 A A -0.7073
112 T A -1.0039
113 E A -1.5374
114 D A -2.0203
115 V A 0.0000
116 T A -1.0173
117 A A 0.0000
118 V A -0.7947
119 E A -0.8671
120 V A 0.0000
121 D A -1.2046
122 P A -1.3212
123 A A -1.0657
124 D A -1.7897
125 R A -1.9502
126 N A -2.0840
127 R A -2.0389
128 V A 0.1271
129 I A 1.2143
130 S A -0.0523
131 G A -1.1191
132 E A -2.3066
133 H A -1.5013
134 L A -0.4730
135 I A 0.0000
136 K A -1.6987
137 A A 0.0000
138 W A -0.0415
139 T A 0.0000
140 H A -1.0692
141 F A 0.0000
142 H A -1.5572
143 F A 0.0000
144 P A -1.0478
145 G A -1.0130
146 R A 0.0000
147 G A -0.9512
148 S A -1.1866
149 T A -0.3346
150 Y A 0.1159
151 S A 0.0000
152 D A -1.8410
153 F A -1.2703
154 K A -1.5667
155 W A -0.8308
156 H A -0.6038
157 W A -0.1052
158 Y A 0.3131
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 -0.7787
165 W A -0.9705
166 D A 0.0000
167 E A -1.6871
168 S A -1.5393
169 R A -2.1455
170 K A -2.6606
171 L A -1.8764
172 N A -2.3030
173 R A -2.2718
174 I A 0.0000
175 Y A 0.0000
176 K A -0.9216
177 F A 0.0000
178 Q A -1.0650
179 G A -0.7548
180 K A -0.7248
181 A A -0.6083
182 W A 0.0000
183 D A 0.0000
184 W A -0.4101
185 E A -1.2816
186 V A 0.0000
187 S A -1.3257
188 N A -2.0676
189 E A -2.0944
190 F A -1.0328
191 G A -1.9465
192 N A 0.0000
193 Y A -0.8423
194 D A 0.0000
195 Y A 0.0000
196 L A 1.0389
197 M A 1.1710
198 Y A 1.3910
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 -2.1295
205 H A -1.6083
206 P A -1.7375
207 D A -2.2402
208 V A 0.0000
209 A A -1.3662
210 A A -1.2156
211 E A -1.1397
212 I A 0.0000
213 K A -1.4352
214 R A -1.3794
215 W A 0.0000
216 G A 0.0000
217 T A -1.4364
218 W A -0.8336
219 Y A 0.0000
220 A A 0.0000
221 N A -1.9099
222 E A -1.4371
223 L A 0.0000
224 Q A -2.1087
225 L A 0.0000
226 D A -1.1625
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.6398
232 A A -0.2853
233 V A 0.0000
234 K A -0.9155
235 H A -0.5488
236 I A 0.0000
237 K A -0.9175
238 F A 0.0000
239 S A -1.0307
240 F A 0.0000
241 L A 0.0000
242 R A -1.4399
243 D A -1.5726
244 W A 0.0000
245 V A 0.0000
246 N A -2.2442
247 H A -2.2194
248 V A 0.0000
249 R A -2.9238
250 E A -3.6126
251 K A -3.3096
252 T A -2.5721
253 G A -2.4028
254 K A -2.5321
255 E A -2.6334
256 M A 0.0000
257 F A -0.3198
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.3072
262 Y A 0.0866
263 W A 0.1880
264 S A 0.1276
265 Y A 0.5790
266 D A -1.3083
267 L A -1.1431
268 G A -1.0803
269 A A -0.9889
270 L A 0.0000
271 E A -1.8001
272 N A -1.9940
273 Y A 0.0000
274 L A 0.0000
275 N A -2.0280
276 K A -2.0585
277 T A 0.0000
278 N A -1.8137
279 F A -0.6326
280 N A -0.7562
281 H A 0.0000
282 S A 0.2476
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 0.4839
291 Q A 0.0000
292 F A 0.0000
293 H A -0.6423
294 A A -0.5035
295 A A 0.0000
296 S A 0.0000
297 T A -0.8662
298 Q A -1.4321
299 G A -0.9942
300 G A -0.9849
301 G A -0.9467
302 Y A -1.1480
303 D A -1.6887
304 M A 0.0000
305 R A -3.0017
306 K A -2.8167
307 L A 0.0000
308 L A -1.3654
309 N A -2.1671
310 G A -1.4035
311 T A 0.0000
312 V A 0.0000
313 V A -0.3707
314 S A -1.2540
315 K A -1.9056
316 H A -0.7027
317 P A -0.2640
318 L A 1.1230
319 K A 0.2152
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 -0.4292
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.6259
333 Q A -0.7585
334 S A -0.4765
335 L A -0.1285
336 E A -1.2762
337 S A 0.0000
338 T A -0.8673
339 V A 0.0000
340 Q A -0.7855
341 T A -0.2898
342 W A 0.0923
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 -1.3506
355 E A -2.0368
356 S A -0.7950
357 G A -0.0878
358 Y A 0.1530
359 P A 0.0000
360 Q A 0.0000
361 V A 0.0000
362 F A 0.0000
363 Y A 0.2044
364 G A 0.0000
365 D A 0.0000
366 M A 0.0000
367 Y A -0.1170
368 G A -0.5286
369 T A 0.0000
370 K A -1.9945
371 G A -2.1513
372 D A -2.8371
373 S A -2.5532
374 Q A -2.6454
375 R A -2.9299
376 E A -2.3973
377 I A 0.0000
378 P A -0.7793
379 A A -0.5162
380 L A 0.0000
381 K A -1.7687
382 H A -2.1934
383 K A -2.2762
384 I A 0.0000
385 E A -1.8912
386 P A -1.1083
387 I A 0.0000
388 L A 0.0000
389 K A -1.1315
390 A A 0.0000
391 R A 0.0000
392 K A -0.7502
393 Q A -0.6131
394 Y A -0.5897
395 A A 0.0000
396 Y A -0.8184
397 G A -1.0673
398 A A -0.8243
399 Q A -1.3539
400 H A -1.1912
401 D A -2.0257
402 Y A -1.6493
403 F A -1.9817
404 D A -2.5410
405 H A -1.8840
406 H A -2.0060
407 D A -1.3938
408 I A 0.0000
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 -1.3030
415 G A -1.7082
416 D A -2.0211
417 S A -1.2846
418 S A -0.6204
419 V A -0.4545
420 A A -0.8822
421 N A -1.8040
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 -0.8407
433 G A -1.0279
434 G A -0.8541
435 A A -1.2281
436 K A -2.1217
437 R A -2.4042
438 M A 0.0000
439 Y A -0.6641
440 V A 0.0000
441 G A 0.0000
442 R A -2.5487
443 Q A -2.7612
444 N A 0.0000
445 A A -1.4996
446 G A -1.3210
447 E A -1.4923
448 T A -0.8704
449 W A 0.0000
450 H A -1.4853
451 D A 0.0000
452 I A -0.3927
453 T A -0.8364
454 G A -1.2355
455 N A -1.4777
456 R A -1.9073
457 S A -1.7368
458 E A -2.2001
459 P A -1.3502
460 V A 0.0000
461 V A 0.5082
462 I A 0.0000
463 N A -1.2317
464 S A -1.1348
465 A A -0.7952
466 G A 0.0000
467 W A -0.5939
468 G A 0.0000
469 E A -1.8116
470 F A 0.0000
471 H A -1.5716
472 V A 0.0000
473 N A -1.1698
474 G A -1.0379
475 G A -0.6059
476 S A -0.4575
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 -1.9718
483 R A -2.1769
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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 -0.596 2.0305 View CSV PDB
4.5 -0.6444 2.0102 View CSV PDB
5.0 -0.7014 1.9882 View CSV PDB
5.5 -0.7566 1.9655 View CSV PDB
6.0 -0.8007 1.9426 View CSV PDB
6.5 -0.8287 1.9197 View CSV PDB
7.0 -0.8418 1.8999 View CSV PDB
7.5 -0.8451 1.9946 View CSV PDB
8.0 -0.8421 2.093 View CSV PDB
8.5 -0.8329 2.1925 View CSV PDB
9.0 -0.8166 2.2915 View CSV PDB