Project name: KAL1544432.1_A4D

Status: done

Started: 2026-11-11 13:04:42
Settings
Chain sequence(s) MDTSSKSIRVLMLPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINIDHIREHLSPKDSISIKLVDLQIAATPDLPPHHHTTNGLPPHLMVPLKRSLDQARPTFFTLLTTLKPDLVLYDFLMPWAPEEAAAAHNIPAVLFFPTGAASVSLLAHHWLRDASDYPFPAIYFRENEHEIFNRLVNSAGSDTDDHIRVQDCLRRSSEIVLIKTFREIEGKYIDLLSELTQKKFVPVGPLVQELGKNVEKEGNEDMIVEWLDRRDRRSTVFASFGSEYFLSENEIEEIAHGLEMSGVGFVWVVRFPAGESKTMGEKLPEGFLERVIQRGMVVEGWAPQRRILSRASVGGFMSHCGWSSVMEGAYCGVPIIAVPMHLDQPLNARLVEEVGIGEEVVRSRAGRLERGELARVVRKVVVEKSGERVRRRAEEMSKRMRERGEAEVDGVVEEVEGLCSRRERCNLVSENSMDRLDVLVQENREKMLSENT input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:14:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7913892282760c/tmp/folded.pdb                 (00:14:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:08)
Show buried residues

Minimal score value
-4.684
Maximal score value
1.1591
Average score
-0.9438
Total score value
-453.9759

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A 0.1288
2 D A -1.4033
3 T A -1.0628
4 S A -1.2223
5 S A -1.5764
6 K A -2.1086
7 S A -1.4282
8 I A -1.0761
9 R A -1.0258
10 V A 0.0000
11 L A 0.0000
12 M A 0.0000
13 L A 0.0000
14 P A 0.0000
15 W A 0.0000
16 L A 0.0000
17 A A 0.0000
18 H A -0.9073
19 G A -0.9061
20 H A -0.4188
21 I A 0.0000
22 S A -0.5115
23 P A 0.0000
24 F A 0.0000
25 L A 0.0000
26 Q A -0.5509
27 L A 0.0000
28 A A 0.0000
29 K A -1.0162
30 S A -1.3339
31 L A 0.0000
32 A A -1.2150
33 K A -2.1879
34 R A -1.7240
35 N A -1.9031
36 F A 0.0000
37 V A -0.2711
38 T A 0.0000
39 Y A -0.1443
40 I A 0.0000
41 C A 0.0000
42 S A 0.0000
43 S A 0.0000
44 Q A -1.3646
45 I A -0.7476
46 N A 0.0000
47 I A 0.0000
48 D A -2.3802
49 H A -2.3106
50 I A 0.0000
51 R A -3.5954
52 E A -3.5062
53 H A -2.6530
54 L A -1.9329
55 S A -1.4113
56 P A -0.9408
57 K A -1.3820
58 D A -1.2220
59 S A -0.3519
60 I A 1.1591
61 S A -0.1171
62 I A 0.0000
63 K A -0.6237
64 L A -0.6626
65 V A -0.2603
66 D A -0.7380
67 L A 0.0000
68 Q A -1.5727
69 I A 0.0000
70 A A -0.5009
71 A A -0.6729
72 T A -0.7824
73 P A -1.1701
74 D A -1.9782
75 L A 0.0000
76 P A -1.0469
77 P A -0.9791
78 H A -1.3123
79 H A -1.0437
80 H A 0.0000
81 T A 0.0000
82 T A -0.8270
83 N A -1.2658
84 G A -1.0020
85 L A -0.8194
86 P A -0.5860
87 P A -0.6577
88 H A -0.9700
89 L A 0.0000
90 M A -0.2015
91 V A -0.4699
92 P A -0.9061
93 L A 0.0000
94 K A 0.0000
95 R A -2.1433
96 S A -1.4796
97 L A 0.0000
98 D A -2.0346
99 Q A -2.2391
100 A A 0.0000
101 R A -1.3999
102 P A -0.7046
103 T A -0.6049
104 F A 0.0000
105 F A 0.3114
106 T A 0.0535
107 L A 0.1251
108 L A 0.0000
109 T A -0.2828
110 T A -0.1351
111 L A -0.2584
112 K A -1.4018
113 P A 0.0000
114 D A -1.3684
115 L A 0.0000
116 V A 0.0000
117 L A 0.0000
118 Y A 0.0000
119 D A 0.0000
120 F A 0.2791
121 L A 0.0000
122 M A 0.0000
123 P A -0.5448
124 W A 0.0000
125 A A 0.0000
126 P A 0.0000
127 E A -1.3311
128 E A -0.8631
129 A A 0.0000
130 A A -1.0256
131 A A -0.6598
132 A A -0.8017
133 H A -1.5617
134 N A -1.8521
135 I A 0.0000
136 P A -1.0423
137 A A 0.0000
138 V A 0.0000
139 L A 0.0000
140 F A 0.0000
141 F A 0.0000
142 P A 0.0000
143 T A -0.1484
144 G A 0.0000
145 A A 0.0000
146 A A 0.0000
147 S A 0.0000
148 V A 0.0000
149 S A 0.0000
150 L A 0.1459
151 L A 0.0000
152 A A 0.0000
153 H A 0.0000
154 H A -1.8855
155 W A -0.8036
156 L A -0.8435
157 R A -2.9753
158 D A -3.3333
159 A A -2.2166
160 S A -2.0410
161 D A -2.8291
162 Y A -1.4756
163 P A -0.5098
164 F A -0.0899
165 P A -0.2193
166 A A -0.1873
167 I A 0.0000
168 Y A 0.2676
169 F A -0.6281
170 R A -1.7630
171 E A -2.7848
172 N A -2.1658
173 E A -1.4494
174 H A -2.2042
175 E A -2.5646
176 I A -0.8097
177 F A 0.0000
178 N A -1.8791
179 R A -2.1460
180 L A -0.4360
181 V A 0.0000
182 N A -1.8193
183 S A -1.2671
184 A A -0.6851
185 G A -1.1762
186 S A -1.2641
187 D A -2.0753
188 T A 0.0000
189 D A -0.9233
190 D A -0.5520
191 H A -0.0457
192 I A 0.5796
193 R A 0.0000
194 V A -0.0509
195 Q A -0.4872
196 D A -0.9473
197 C A 0.0000
198 L A 0.0000
199 R A -2.7245
200 R A -2.0955
201 S A 0.0000
202 S A -1.5337
203 E A -2.7666
204 I A 0.0000
205 V A 0.0000
206 L A 0.0000
207 I A 0.0000
208 K A 0.0000
209 T A 0.0000
210 F A 0.0000
211 R A -2.4546
212 E A -2.7798
213 I A 0.0000
214 E A 0.0000
215 G A -1.8901
216 K A -1.9144
217 Y A 0.0000
218 I A 0.0000
219 D A -2.7676
220 L A -1.7233
221 L A 0.0000
222 S A -2.4526
223 E A -2.8443
224 L A 0.0000
225 T A -1.8009
226 Q A -2.6670
227 K A -2.6308
228 K A -2.6543
229 F A 0.0000
230 V A 0.0000
231 P A 0.0000
232 V A 0.0000
233 G A 0.0000
234 P A 0.0000
235 L A -0.4220
236 V A -0.4914
237 Q A -1.2593
238 E A -2.1436
239 L A -1.3118
240 G A -2.0428
241 K A -2.6454
242 N A -2.5127
243 V A -1.9333
244 E A -3.3886
245 K A -3.9016
246 E A -3.7487
247 G A -2.6924
248 N A -2.0882
249 E A -1.9845
250 D A -2.0797
251 M A -0.8312
252 I A 0.0000
253 V A -1.4684
254 E A -2.2303
255 W A -1.5970
256 L A 0.0000
257 D A -3.7068
258 R A -3.7720
259 R A -3.5897
260 D A -3.7636
261 R A -3.5398
262 R A -1.6647
263 S A -1.2441
264 T A 0.0000
265 V A 0.0000
266 F A 0.0000
267 A A 0.0000
268 S A -0.0463
269 F A 0.0000
270 G A -0.5114
271 S A -0.9033
272 E A -1.5529
273 Y A -0.2769
274 F A 0.2682
275 L A 0.0000
276 S A -1.0879
277 E A -2.4586
278 N A -2.4641
279 E A 0.0000
280 I A 0.0000
281 E A -2.4836
282 E A -2.2034
283 I A 0.0000
284 A A 0.0000
285 H A -0.8468
286 G A 0.0000
287 L A 0.0000
288 E A -0.4370
289 M A -0.1560
290 S A 0.0000
291 G A -0.3951
292 V A 0.0000
293 G A -0.6698
294 F A 0.0000
295 V A 0.0000
296 W A 0.0000
297 V A 0.0000
298 V A 0.0000
299 R A -0.8129
300 F A -0.6399
301 P A -0.4929
302 A A -0.6133
303 G A -0.9534
304 E A -1.2936
305 S A -1.4516
306 K A -2.3078
307 T A -1.8091
308 M A -1.5159
309 G A -1.8584
310 E A -2.9449
311 K A -2.4849
312 L A 0.0000
313 P A -1.9112
314 E A -2.7558
315 G A -2.0276
316 F A 0.0000
317 L A -0.4461
318 E A -1.7881
319 R A -1.6402
320 V A 0.0000
321 I A 0.6804
322 Q A -0.7805
323 R A -0.6833
324 G A -0.1012
325 M A 0.5435
326 V A 0.3044
327 V A 0.0000
328 E A -1.6417
329 G A -0.6376
330 W A 0.2885
331 A A 0.0000
332 P A 0.0000
333 Q A -0.2100
334 R A 0.0000
335 R A -0.6757
336 I A 0.0000
337 L A 0.0000
338 S A -0.3486
339 R A -1.2323
340 A A -1.5902
341 S A 0.0000
342 V A 0.0000
343 G A 0.0000
344 G A 0.0000
345 F A 0.0000
346 M A 0.0000
347 S A 0.0000
348 H A -0.1447
349 C A 0.0000
350 G A -0.2122
351 W A 0.0000
352 S A -0.1463
353 S A 0.0000
354 V A 0.0000
355 M A 0.0000
356 E A 0.0000
357 G A 0.0000
358 A A 0.0000
359 Y A -0.7454
360 C A -0.4988
361 G A 0.0000
362 V A 0.0000
363 P A 0.0000
364 I A 0.0000
365 I A 0.0000
366 A A 0.0000
367 V A 0.0000
368 P A 0.0000
369 M A 0.0000
370 H A 0.1853
371 L A 0.3832
372 D A -0.1314
373 Q A 0.0000
374 P A 0.0000
375 L A 0.0000
376 N A 0.0000
377 A A 0.0000
378 R A -0.5710
379 L A 0.0000
380 V A 0.0000
381 E A -0.9489
382 E A -1.0013
383 V A -0.7254
384 G A 0.0000
385 I A 0.0000
386 G A 0.0000
387 E A -0.3872
388 E A 0.0000
389 V A 0.0000
390 V A 0.0913
391 R A -1.3326
392 S A -1.8857
393 R A -2.4713
394 A A -1.5882
395 G A -2.0693
396 R A -2.7892
397 L A 0.0000
398 E A -2.6417
399 R A -2.0149
400 G A -1.3175
401 E A -1.3533
402 L A 0.0000
403 A A 0.0000
404 R A -1.7723
405 V A 0.0000
406 V A 0.0000
407 R A -1.2632
408 K A -1.6055
409 V A 0.0000
410 V A 0.0000
411 V A 0.0965
412 E A -1.9435
413 K A -2.8363
414 S A -2.1264
415 G A 0.0000
416 E A -3.5277
417 R A -3.7427
418 V A 0.0000
419 R A -2.8703
420 R A -3.9644
421 R A -3.4525
422 A A 0.0000
423 E A -2.8620
424 E A -2.9086
425 M A -2.4725
426 S A 0.0000
427 K A -4.0395
428 R A -4.1446
429 M A 0.0000
430 R A -4.2173
431 E A -4.6601
432 R A -4.6840
433 G A -3.1817
434 E A -3.3185
435 A A -2.2569
436 E A -1.7344
437 V A 0.0000
438 D A -2.1424
439 G A -1.6242
440 V A 0.0000
441 V A -1.8216
442 E A -2.7616
443 E A -2.2540
444 V A 0.0000
445 E A -2.4295
446 G A -1.9614
447 L A 0.0000
448 C A -1.9832
449 S A -2.5299
450 R A -3.3364
451 R A -2.5072
452 E A -2.8895
453 R A -2.3989
454 C A -0.8747
455 N A -1.4963
456 L A 0.0844
457 V A 0.8263
458 S A -0.7317
459 E A -1.7391
460 N A -1.7963
461 S A -1.2403
462 M A -0.7395
463 D A -2.5668
464 R A -1.8999
465 L A 0.1066
466 D A -1.0004
467 V A -0.0359
468 L A 0.6519
469 V A 0.1283
470 Q A -2.1647
471 E A -2.8034
472 N A -2.4358
473 R A -2.9444
474 E A -3.5298
475 K A -3.3549
476 M A -1.5415
477 L A -0.6862
478 S A -1.7039
479 E A -2.3396
480 N A -1.7107
481 T A -0.8571
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 -0.9165 2.7456 View CSV PDB
4.5 -0.9973 2.671 View CSV PDB
5.0 -1.1011 2.5656 View CSV PDB
5.5 -1.2102 2.4471 View CSV PDB
6.0 -1.3071 2.3906 View CSV PDB
6.5 -1.378 2.3404 View CSV PDB
7.0 -1.4181 2.2902 View CSV PDB
7.5 -1.4343 2.2403 View CSV PDB
8.0 -1.4363 2.1914 View CSV PDB
8.5 -1.4287 2.2248 View CSV PDB
9.0 -1.4123 2.4291 View CSV PDB