Project name: mi2699_1BLI_Ca_conf4

Status: done

Started: 2026-07-10 01:18:21
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                                          (00:07:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3f93392aa2889a4/tmp/folded.pdb                (00:07:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:11:04)
Show buried residues

Minimal score value
-3.5774
Maximal score value
1.2136
Average score
-0.703
Total score value
-338.12

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 1.2136
4 N A -0.0538
5 G A 0.0977
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 0.4716
14 Y A -0.1006
15 M A -0.4276
16 P A -1.1904
17 N A -2.0146
18 D A -2.6117
19 G A 0.0000
20 Q A -2.1624
21 H A -1.8202
22 W A 0.0000
23 K A -2.6707
24 R A -2.2748
25 L A 0.0000
26 Q A -2.4066
27 N A -2.2648
28 D A -1.2458
29 S A 0.0000
30 A A -0.9407
31 Y A -0.4315
32 L A 0.0000
33 A A -1.3812
34 E A -1.8901
35 H A 0.0000
36 G A -1.0686
37 I A 0.0000
38 T A -0.8258
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 -0.7144
50 S A -0.9291
51 Q A -1.3824
52 A A -1.0676
53 D A -0.7273
54 V A 0.1412
55 G A -0.0832
56 Y A 0.0665
57 G A 0.0730
58 A A 0.0000
59 Y A 0.0000
60 D A 0.0000
61 L A 0.2268
62 Y A 0.0000
63 D A 0.0000
64 L A 0.0000
65 G A 0.0000
66 E A -0.9939
67 F A -0.6393
68 H A -1.0721
69 Q A 0.0000
70 K A -1.1401
71 G A -1.0235
72 T A 0.0000
73 V A -0.2852
74 R A -0.9789
75 T A 0.0000
76 K A -1.3716
77 Y A 0.0000
78 G A 0.0000
79 T A -0.8138
80 K A -0.8023
81 G A -1.0741
82 E A -1.6425
83 L A 0.0000
84 Q A -1.4379
85 S A -1.5245
86 A A 0.0000
87 I A 0.0000
88 K A -2.5540
89 S A -2.1493
90 L A 0.0000
91 H A -2.6244
92 S A -2.3108
93 R A -3.2426
94 D A -3.0599
95 I A 0.0000
96 N A -1.5377
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 0.1316
103 I A 0.0000
104 N A 0.0000
105 H A 0.0000
106 K A 0.0000
107 G A 0.1388
108 G A -0.3028
109 A A -0.4726
110 D A -1.0069
111 A A -0.8413
112 T A -1.1732
113 E A -1.9911
114 D A -1.6473
115 V A 0.0000
116 T A -0.5238
117 A A 0.0000
118 V A 0.0000
119 E A -1.0434
120 V A 0.0000
121 D A -1.4254
122 P A -1.1406
123 A A -1.1002
124 D A -2.3703
125 R A -2.1925
126 N A -2.2586
127 R A -2.3883
128 V A -0.2584
129 I A 0.5818
130 S A -0.3595
131 G A -1.1815
132 E A -1.9864
133 H A -0.6374
134 L A 0.5838
135 I A 0.0000
136 K A -1.7207
137 A A 0.0000
138 W A -0.1383
139 T A 0.0000
140 H A -1.2165
141 F A 0.0000
142 H A -1.5020
143 F A -0.8900
144 P A -0.8862
145 G A -0.8725
146 R A 0.0000
147 G A -0.7226
148 S A -1.0103
149 T A -0.2706
150 Y A 0.2112
151 S A -0.8295
152 D A -2.0340
153 F A -1.5494
154 K A -2.1846
155 W A -1.0585
156 H A -0.6218
157 W A 0.0455
158 Y A 0.5621
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 -0.8174
165 W A -1.0963
166 D A 0.0000
167 E A -2.0895
168 S A -1.7954
169 R A -2.8757
170 K A -2.8298
171 L A -2.1661
172 N A -2.5294
173 R A -2.4487
174 I A -1.2167
175 Y A 0.0000
176 K A -0.6000
177 F A 0.0000
178 Q A -1.0117
179 G A -0.6936
180 K A -0.7114
181 A A -0.6250
182 W A 0.0000
183 D A -0.4414
184 W A -0.1451
185 E A -1.3411
186 V A 0.0000
187 S A 0.0000
188 N A -1.9243
189 E A -1.6485
190 F A -0.5211
191 G A -1.6319
192 N A 0.0000
193 Y A -0.6007
194 D A 0.0000
195 Y A 0.0000
196 L A 1.0827
197 M A 1.1307
198 Y A 1.1988
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 -2.2094
205 H A -1.5933
206 P A -1.6967
207 D A -2.1957
208 V A 0.0000
209 A A -1.2286
210 A A -1.0184
211 E A -0.9693
212 I A -0.5388
213 K A -1.0848
214 R A -1.1772
215 W A 0.0000
216 G A 0.0000
217 T A 0.0000
218 W A -0.6328
219 Y A 0.0000
220 A A 0.0000
221 N A -1.6951
222 E A -1.4471
223 L A 0.0000
224 Q A -1.9029
225 L A 0.0000
226 D A -1.0830
227 G A 0.0000
228 F A 0.0000
229 R A 0.0000
230 L A 0.0000
231 D A -0.8138
232 A A -0.3799
233 V A 0.0000
234 K A -0.8206
235 H A 0.0000
236 I A 0.0000
237 K A -0.8390
238 F A 0.0000
239 S A -1.1061
240 F A -0.8535
241 L A 0.0000
242 R A -1.5054
243 D A -1.5735
244 W A 0.0000
245 V A 0.0000
246 N A -2.1875
247 H A -2.3175
248 V A 0.0000
249 R A -2.8362
250 E A -3.5774
251 K A -3.2748
252 T A -2.4847
253 G A -2.3854
254 K A -2.4059
255 E A -2.4794
256 M A 0.0000
257 F A -0.2739
258 T A 0.0000
259 V A 0.0000
260 A A 0.0000
261 E A -0.4375
262 Y A 0.0000
263 W A 0.1926
264 S A 0.0939
265 Y A 0.4802
266 D A -1.2597
267 L A -1.1136
268 G A -1.0452
269 A A -0.9263
270 L A 0.0000
271 E A -1.5734
272 N A -1.5549
273 Y A 0.0000
274 L A 0.0000
275 N A -2.3052
276 K A -2.4173
277 T A 0.0000
278 N A -1.9680
279 F A -0.8158
280 N A -0.8170
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 0.4687
291 Q A 0.0000
292 F A 0.0000
293 H A -0.4572
294 A A -0.6242
295 A A 0.0000
296 S A 0.0000
297 T A -0.9746
298 Q A -1.5654
299 G A -1.1515
300 G A -1.2328
301 G A -1.2477
302 Y A 0.0000
303 D A -1.9637
304 M A 0.0000
305 R A -2.7232
306 K A -2.2841
307 L A 0.0000
308 L A -1.0534
309 N A -1.9040
310 G A -1.1258
311 T A 0.0000
312 V A 0.0000
313 V A -0.3982
314 S A -1.1626
315 K A -1.8223
316 H A -0.7364
317 P A -0.1975
318 L A 1.0932
319 K A 0.1189
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 -0.2568
329 T A 0.0000
330 Q A 0.0000
331 P A 0.0000
332 G A -1.2649
333 Q A -0.4891
334 S A -0.3366
335 L A 0.0753
336 E A -0.6147
337 S A -0.3909
338 T A -0.3626
339 V A 0.0000
340 Q A -0.4886
341 T A -0.0663
342 W A 0.3471
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 -1.9518
356 S A -0.7388
357 G A -0.0761
358 Y A 0.1658
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 -0.4067
368 G A 0.0000
369 T A 0.0000
370 K A -1.7232
371 G A -2.0141
372 D A -2.7526
373 S A -2.4762
374 Q A -2.6462
375 R A -2.9427
376 E A -2.3116
377 I A 0.0000
378 P A -0.8165
379 A A -0.6526
380 L A 0.0000
381 K A -2.0878
382 H A -2.2972
383 K A -2.1194
384 I A 0.0000
385 E A -2.1639
386 P A -1.3611
387 I A 0.0000
388 L A 0.0000
389 K A -1.7108
390 A A 0.0000
391 R A 0.0000
392 K A -1.4124
393 Q A -1.2601
394 Y A -0.8738
395 A A 0.0000
396 Y A 0.0000
397 G A -0.9727
398 A A -0.9874
399 Q A -1.3449
400 H A -1.1187
401 D A -1.6388
402 Y A -1.2022
403 F A -1.5693
404 D A -2.5249
405 H A -2.2737
406 H A -2.4862
407 D A -1.7453
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 -1.3613
415 G A -1.2772
416 D A -1.3909
417 S A -0.9938
418 S A -0.4576
419 V A -0.4375
420 A A -0.8289
421 N A -1.6924
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 -1.0266
432 P A -0.9508
433 G A -1.2629
434 G A -0.8293
435 A A -1.3717
436 K A 0.0000
437 R A -2.5497
438 M A 0.0000
439 Y A -0.8458
440 V A 0.0000
441 G A 0.0000
442 R A -2.6387
443 Q A -2.6564
444 N A -1.9769
445 A A -1.4752
446 G A -1.1219
447 E A -1.1004
448 T A -0.4866
449 W A 0.0000
450 H A -1.2785
451 D A 0.0000
452 I A -0.5150
453 T A -0.9592
454 G A -1.2908
455 N A -1.7757
456 R A -2.1978
457 S A -1.7427
458 E A -2.2063
459 P A -1.2176
460 V A -0.4918
461 V A 0.6276
462 I A 0.0000
463 N A -1.0475
464 S A -1.0531
465 A A -0.7026
466 G A 0.0000
467 W A -0.7829
468 G A 0.0000
469 E A -2.4217
470 F A 0.0000
471 H A -1.9569
472 V A 0.0000
473 N A -1.8190
474 G A -1.3048
475 G A -0.6773
476 S A -0.6039
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 -1.5794
483 R A -1.9392
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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 -0.5955 2.7632 View CSV PDB
4.5 -0.6437 2.5395 View CSV PDB
5.0 -0.7011 2.2539 View CSV PDB
5.5 -0.7561 1.9463 View CSV PDB
6.0 -0.7984 1.7541 View CSV PDB
6.5 -0.8231 1.7277 View CSV PDB
7.0 -0.8328 1.7014 View CSV PDB
7.5 -0.8337 1.7198 View CSV PDB
8.0 -0.8292 1.8386 View CSV PDB
8.5 -0.8193 1.957 View CSV PDB
9.0 -0.8022 2.0743 View CSV PDB