Project name: 5752d91983d5b16 [mutate: FS346A, FS347A, FS346B, FS347B, FS346C, FS347C]

Status: done

Started: 2025-04-07 07:26:52
Chain sequence(s) A: DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTKSHFANLKGTETRGKLCPKCLNCTDLDVALGRPKCTGKIPSARVSILHEVRPVTSGCFPIMHDRTKIRQLPNLLRGYEHVRLSTHNVINTEDAPGGPYEIGTSGSCLNITNGKGFFATMAWAVPKNKTATNPLTIEVPYICTEEEDQITVWGFHSDDETQMARLYGDSKPQKFTSSANGVTTHYVSQIGGFPNQTEDGGLPQSGRIVVDYMVQKSGKTGTITYQRGILLPQKVWCASGKSKVIKGSLPLIGEADCLHEKYGGLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPAKLLKERGFFGAIAGFLEGGWEGMIAGWHGYTSHGAHGVAVAADLKSTQEAINKITKNLNSLSELEVKNLQRLSGAMDELHNEILELDEKVDDLRADTISSQIELAVLLSNEGIINSEDEHLLALERKLKKMLGPSAVEIGNGCFETKHKCNQTCLDRIAAGTFDAGEFSLPTFDSLNIT
C: DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTKSHFANLKGTETRGKLCPKCLNCTDLDVALGRPKCTGKIPSARVSILHEVRPVTSGCFPIMHDRTKIRQLPNLLRGYEHVRLSTHNVINTEDAPGGPYEIGTSGSCLNITNGKGFFATMAWAVPKNKTATNPLTIEVPYICTEEEDQITVWGFHSDDETQMARLYGDSKPQKFTSSANGVTTHYVSQIGGFPNQTEDGGLPQSGRIVVDYMVQKSGKTGTITYQRGILLPQKVWCASGKSKVIKGSLPLIGEADCLHEKYGGLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPAKLLKERGFFGAIAGFLEGGWEGMIAGWHGYTSHGAHGVAVAADLKSTQEAINKITKNLNSLSELEVKNLQRLSGAMDELHNEILELDEKVDDLRADTISSQIELAVLLSNEGIINSEDEHLLALERKLKKMLGPSAVEIGNGCFETKHKCNQTCLDRIAAGTFDAGEFSLPTFDSLNIT
B: DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTKSHFANLKGTETRGKLCPKCLNCTDLDVALGRPKCTGKIPSARVSILHEVRPVTSGCFPIMHDRTKIRQLPNLLRGYEHVRLSTHNVINTEDAPGGPYEIGTSGSCLNITNGKGFFATMAWAVPKNKTATNPLTIEVPYICTEEEDQITVWGFHSDDETQMARLYGDSKPQKFTSSANGVTTHYVSQIGGFPNQTEDGGLPQSGRIVVDYMVQKSGKTGTITYQRGILLPQKVWCASGKSKVIKGSLPLIGEADCLHEKYGGLNKSKPYYTGEHAKAIGNCPIWVKTPLKLANGTKYRPPAKLLKERGFFGAIAGFLEGGWEGMIAGWHGYTSHGAHGVAVAADLKSTQEAINKITKNLNSLSELEVKNLQRLSGAMDELHNEILELDEKVDDLRADTISSQIELAVLLSNEGIINSEDEHLLALERKLKKMLGPSAVEIGNGCFETKHKCNQTCLDRIAAGTFDAGEFSLPTFDSLNIT
input PDB
Selected Chain(s) A,B,C
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
Dynamic mode No
Automated mutations No
Mutated residues FS347B,FS346B,FS346C,FS347C,FS346A,FS347A
Energy difference between WT (input) and mutated protein (by FoldX) 10.4375 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure

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 all 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.  (00:00:05)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:05)
[INFO]       FoldX:    Building mutant model                                                       (00:12:45)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:15:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9a8940c401dc4ff/tmp/folded.pdb                (00:15:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:16)
Show buried residues

Minimal score value
-3.6205
Maximal score value
1.6399
Average score
-0.6611
Total score value
-1025.3307

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
1 D A -1.0559
2 R A 0.0000
3 I A 0.0000
4 C A 0.0000
5 T A -0.1861
6 G A -0.2075
7 I A 0.0000
8 T A -0.2892
9 S A 0.0000
10 S A -1.4564
11 N A -1.8236
12 S A -0.9439
13 P A -0.7094
14 H A -0.7990
15 V A -0.8955
16 V A 0.0000
17 K A -2.3667
18 T A 0.0000
19 A A -0.6363
20 T A -0.7123
21 Q A -1.2341
22 G A -1.9067
23 E A -2.6133
24 V A 0.0000
25 N A -1.2949
26 V A 0.0000
27 T A -0.6013
28 G A -0.2777
29 V A -0.0521
30 I A 0.1113
31 P A -0.3798
32 L A 0.0000
33 T A -0.4333
34 T A -0.4509
35 T A -0.4688
36 P A -1.0528
37 T A -1.1225
38 K A -2.1949
39 S A -1.3495
40 H A -0.9121
41 F A 0.0000
42 A A 0.0000
43 N A -1.6069
44 L A 0.0000
45 K A -2.8881
46 G A -1.7821
47 T A -2.1297
48 E A -2.6065
49 T A 0.0000
50 R A 0.0000
51 G A -0.7645
52 K A -1.2217
53 L A 0.0000
54 C A 0.0000
55 P A -1.4109
56 K A -1.9283
57 C A -1.0497
58 L A 0.2394
59 N A -1.0585
60 C A -0.6985
61 T A 0.1001
62 D A 0.0000
63 L A 0.0000
64 D A 0.0000
65 V A 0.0000
66 A A 0.0000
67 L A 0.0000
68 G A 0.0000
69 R A -0.5318
70 P A -0.6655
71 K A -0.9891
72 C A 0.0000
73 T A -1.1148
74 G A -1.6219
75 K A -2.3488
76 I A 0.0000
77 P A -1.4807
78 S A -1.6132
79 A A 0.0000
80 R A -3.0982
81 V A 0.0000
82 S A 0.0000
83 I A 0.0000
84 L A 0.0000
85 H A -0.5229
86 E A -0.0918
87 V A 0.5699
88 R A -0.9434
89 P A 0.0000
90 V A 1.0161
91 T A 0.1397
92 S A 0.0000
93 G A 0.0000
94 C A 0.0000
95 F A 0.0000
96 P A 0.0000
97 I A 0.0000
98 M A -0.1274
99 H A 0.0000
100 D A -0.8831
101 R A -0.3875
102 T A 0.0000
103 K A -0.3029
104 I A 0.0000
105 R A 0.0000
106 Q A 0.0000
107 L A 0.0000
108 P A 0.0000
109 N A 0.0000
110 L A 0.1210
111 L A 0.0000
112 R A 0.0000
113 G A -1.1053
114 Y A -1.5436
115 E A -2.2688
116 H A -1.8178
117 V A 0.0000
118 R A -1.6299
119 L A -0.9070
120 S A 0.0000
121 T A -0.8192
122 H A -1.3803
123 N A -1.4882
124 V A 0.0000
125 I A 0.0000
126 N A -2.5659
127 T A 0.0000
128 E A -3.5799
129 D A -3.3501
130 A A 0.0000
131 P A -0.8783
132 G A -1.2273
133 G A -2.2428
134 P A -2.5031
135 Y A 0.0000
136 E A -2.2556
137 I A -0.2170
138 G A -0.0969
139 T A -0.5137
140 S A 0.0000
141 G A -0.9238
142 S A 0.0000
143 C A 0.0000
144 L A -0.7476
145 N A -0.5627
146 I A 0.8735
147 T A -0.1907
148 N A -1.2967
149 G A -1.2876
150 K A -1.9067
151 G A 0.0000
152 F A -0.1076
153 F A 0.0000
154 A A -0.3777
155 T A 0.0000
156 M A 0.0000
157 A A 0.0000
158 W A 0.0000
159 A A 0.0000
160 V A 0.0000
161 P A 0.0000
162 K A -3.1445
163 N A -2.6736
164 K A -2.4654
165 T A -1.1659
166 A A -0.8203
167 T A -0.6673
168 N A -1.3028
169 P A -0.6759
170 L A -0.1796
171 T A -0.1077
172 I A -0.2612
173 E A -0.8291
174 V A 0.0000
175 P A -0.1907
176 Y A -0.3692
177 I A -0.0556
178 C A -0.7749
179 T A -1.4131
180 E A -2.9627
181 E A -3.0534
182 E A 0.0000
183 D A -1.2901
184 Q A 0.0000
185 I A 0.0000
186 T A 0.0000
187 V A 0.0000
188 W A 0.0000
189 G A 0.0000
190 F A 0.0000
191 H A 0.0000
192 S A 0.0000
193 D A 0.0000
194 D A -1.9275
195 E A -2.7239
196 T A -1.7344
197 Q A -1.6828
198 M A 0.0000
199 A A -1.9410
200 R A -2.4173
201 L A -1.5752
202 Y A 0.0000
203 G A -1.6897
204 D A 0.0000
205 S A -1.7062
206 K A -1.8455
207 P A 0.0000
208 Q A 0.0000
209 K A -0.8079
210 F A 0.0000
211 T A 0.0000
212 S A 0.0000
213 S A 0.0000
214 A A 0.0000
215 N A 0.0116
216 G A 0.4121
217 V A 1.6280
218 T A 0.6827
219 T A 0.5328
220 H A -0.1938
221 Y A 0.0000
222 V A 0.0031
223 S A 0.0000
224 Q A 0.0000
225 I A -0.7037
226 G A 0.0000
227 G A -0.9101
228 F A -0.6690
229 P A -1.1294
230 N A -1.7027
231 Q A -1.2445
232 T A -0.9259
233 E A -1.1594
234 D A -2.0679
235 G A -1.0677
236 G A -0.3988
237 L A 0.5271
238 P A -0.3953
239 Q A -0.7475
240 S A -0.9426
241 G A 0.0000
242 R A 0.0000
243 I A 0.0000
244 V A 0.0000
245 V A 0.0000
246 D A 0.0000
247 Y A 0.0000
248 M A 0.0000
249 V A 0.1918
250 Q A 0.0000
251 K A -1.9151
252 S A -1.9212
253 G A -1.3695
254 K A 0.0000
255 T A -0.5732
256 G A 0.0000
257 T A 0.0000
258 I A 0.0000
259 T A 0.0000
260 Y A 0.0000
261 Q A -0.4947
262 R A 0.0000
263 G A 0.0000
264 I A 0.0000
265 L A 0.0000
266 L A 0.0000
267 P A 0.0000
268 Q A -1.0502
269 K A -1.0822
270 V A 0.0000
271 W A 0.0000
272 C A 0.0000
273 A A 0.0000
274 S A -1.7888
275 G A -2.2284
276 K A -2.7246
277 S A 0.0000
278 K A -1.6599
279 V A -0.8779
280 I A 0.0000
281 K A -0.6667
282 G A 0.0000
283 S A -0.4483
284 L A 0.0074
285 P A 0.0393
286 L A 0.2675
287 I A 0.5186
288 G A -0.9944
289 E A -2.4708
290 A A 0.0000
291 D A -2.2625
292 C A 0.0000
293 L A 0.0000
294 H A 0.0000
295 E A -1.3953
296 K A -2.0166
297 Y A 0.0000
298 G A 0.0000
299 G A -1.2129
300 L A -1.4876
301 N A -2.2656
302 K A -1.6841
303 S A -1.1188
304 K A -1.1199
305 P A -1.1792
306 Y A 0.0000
307 Y A 0.0000
308 T A 0.0000
309 G A -1.8637
310 E A -2.5745
311 H A -1.7359
312 A A -1.3727
313 K A -0.9713
314 A A 0.0000
315 I A 0.0000
316 G A -1.3865
317 N A -2.2594
318 C A -1.4695
319 P A 0.0000
320 I A 0.0000
321 W A -0.7571
322 V A 0.0000
323 K A -2.2678
324 T A -1.2258
325 P A -0.9401
326 L A 0.0000
327 K A -0.8394
328 L A 0.0000
329 A A 0.0000
330 N A -0.4128
331 G A 0.0000
332 T A 0.0000
333 K A -0.6231
334 Y A -0.4069
335 R A -0.8518
336 P A -1.0062
337 P A -1.3754
338 A A 0.0000
339 K A -1.4189
340 L A 0.0000
341 L A 0.0000
342 K A -1.0832
343 E A -1.2374
344 R A -1.4077
345 G A -0.7590
346 S A -0.5773 mutated: FS346A
347 S A -0.7118 mutated: FS347A
348 G A -0.5393
349 A A -0.0505
350 I A 0.9286
351 A A 0.0000
352 G A 0.0000
353 F A 0.0000
354 L A 0.0000
355 E A -0.8830
356 G A -0.8253
357 G A 0.0000
358 W A 0.0000
359 E A -1.8728
360 G A -0.6060
361 M A 0.0000
362 I A 1.6364
363 A A 1.3198
364 G A 0.0000
365 W A 0.5604
366 H A 0.0000
367 G A 0.0000
368 Y A 0.0000
369 T A 0.0000
370 S A 0.0000
371 H A 0.0000
372 G A -0.3446
373 A A -0.3996
374 H A -1.3514
375 G A -0.4507
376 V A 0.4985
377 A A 0.0000
378 V A 0.3776
379 A A 0.0000
380 A A 0.0000
381 D A 0.0000
382 L A 0.3246
383 K A -1.6056
384 S A -1.0555
385 T A 0.0000
386 Q A -1.6576
387 E A -2.0351
388 A A -1.1759
389 I A -0.9442
390 N A -1.5012
391 K A -1.6287
392 I A 0.0000
393 T A -1.4328
394 K A -2.3239
395 N A -1.5955
396 L A -1.2871
397 N A -2.2974
398 S A -1.6685
399 L A 0.0000
400 S A -1.8432
401 E A -2.4449
402 L A -1.4266
403 E A -2.3473
404 V A -1.5311
405 K A -1.9351
406 N A -1.3021
407 L A 0.0000
408 Q A -0.8911
409 R A -1.0710
410 L A 0.0000
411 S A -0.9580
412 G A -0.5761
413 A A -0.3648
414 M A 0.0000
415 D A -0.9730
416 E A -0.8454
417 L A 0.0048
418 H A -0.8220
419 N A -1.5499
420 E A -1.0654
421 I A 0.0000
422 L A -1.0597
423 E A -1.2054
424 L A 0.0000
425 D A 0.0000
426 E A -2.0157
427 K A 0.0000
428 V A 0.0000
429 D A 0.0000
430 D A -1.1183
431 L A 0.0000
432 R A 0.0000
433 A A 0.0000
434 D A -0.7793
435 T A -0.5166
436 I A -0.5986
437 S A 0.0000
438 S A -0.8498
439 Q A -0.7469
440 I A 0.0000
441 E A -1.3406
442 L A -0.5141
443 A A -0.2278
444 V A 0.0000
445 L A -0.7588
446 L A 0.0000
447 S A 0.0000
448 N A 0.0000
449 E A 0.0000
450 G A 0.0000
451 I A 0.0000
452 I A 0.0000
453 N A -1.9061
454 S A 0.0000
455 E A 0.0000
456 D A -2.6843
457 E A -2.6233
458 H A -1.6451
459 L A -1.0405
460 L A -0.7687
461 A A -0.9045
462 L A 0.0000
463 E A -1.1990
464 R A -1.5776
465 K A -1.7742
466 L A 0.0000
467 K A -1.3028
468 K A -1.7790
469 M A -1.2337
470 L A 0.0000
471 G A 0.0000
472 P A -0.5725
473 S A -0.4215
474 A A -0.0775
475 V A 0.7673
476 E A -0.2262
477 I A -0.1133
478 G A -0.5726
479 N A -0.7673
480 G A 0.0000
481 C A 0.0000
482 F A 0.0000
483 E A 0.0000
484 T A 0.0000
485 K A -1.9140
486 H A -1.6473
487 K A -2.4000
488 C A 0.0000
489 N A -1.5102
490 Q A -1.3550
491 T A -1.0679
492 C A 0.0000
493 L A 0.0000
494 D A -1.7933
495 R A -1.5621
496 I A 0.0000
497 A A -0.7721
498 A A -0.7099
499 G A -1.2714
500 T A -0.9096
501 F A 0.0000
502 D A -1.8540
503 A A 0.0000
504 G A -1.3023
505 E A -1.9247
506 F A -0.7787
507 S A -0.5711
508 L A -0.6185
509 P A -0.9235
510 T A -1.2437
511 F A -1.4139
512 D A -2.0404
513 S A -1.2163
514 L A -0.3162
515 N A -0.8797
516 I A 0.1954
517 T A -0.2299
1 D B -0.9997
2 R B 0.0000
3 I B 0.0000
4 C B 0.0000
5 T B 0.0000
6 G B -0.2196
7 I B 0.0000
8 T B -0.3673
9 S B 0.0000
10 S B -1.5531
11 N B -1.9023
12 S B -0.9772
13 P B -0.6617
14 H B -0.7105
15 V B -0.6852
16 V B 0.0000
17 K B -2.2499
18 T B 0.0000
19 A B -0.6339
20 T B -0.8042
21 Q B -1.4154
22 G B -1.9586
23 E B -2.5504
24 V B 0.0000
25 N B -1.2923
26 V B 0.0000
27 T B -0.6988
28 G B -0.3195
29 V B -0.0276
30 I B 0.0819
31 P B -0.3967
32 L B 0.0000
33 T B -0.4521
34 T B -0.4589
35 T B -0.4648
36 P B -1.0492
37 T B -1.1185
38 K B -2.1902
39 S B -1.3480
40 H B -0.9226
41 F B 0.0000
42 A B 0.0000
43 N B -1.5804
44 L B 0.0000
45 K B -2.9062
46 G B -1.7921
47 T B -2.1346
48 E B -2.6090
49 T B 0.0000
50 R B 0.0000
51 G B -0.8496
52 K B -1.3897
53 L B 0.0000
54 C B 0.0000
55 P B -1.4889
56 K B -1.9917
57 C B 0.0000
58 L B 0.1741
59 N B -1.1203
60 C B 0.0000
61 T B 0.0231
62 D B 0.0000
63 L B 0.0000
64 D B 0.0000
65 V B 0.0000
66 A B 0.0000
67 L B 0.0000
68 G B 0.0000
69 R B -0.5243
70 P B -0.6326
71 K B -1.0008
72 C B 0.0000
73 T B -1.1436
74 G B -1.6553
75 K B -2.3614
76 I B 0.0000
77 P B -1.5063
78 S B -1.6216
79 A B 0.0000
80 R B -3.1981
81 V B 0.0000
82 S B 0.0000
83 I B 0.0000
84 L B 0.0000
85 H B -0.9745
86 E B -0.7690
87 V B -0.5339
88 R B -1.4971
89 P B 0.0000
90 V B 0.8283
91 T B 0.0926
92 S B 0.0000
93 G B 0.0000
94 C B 0.0000
95 F B 0.0000
96 P B 0.0000
97 I B 0.0000
98 M B -0.0696
99 H B 0.0000
100 D B -0.6860
101 R B -0.3026
102 T B 0.0000
103 K B -0.3238
104 I B 0.0000
105 R B -0.7283
106 Q B 0.0000
107 L B 0.0000
108 P B 0.0000
109 N B 0.0000
110 L B 0.1027
111 L B 0.0000
112 R B 0.0000
113 G B 0.0000
114 Y B -1.5649
115 E B -2.2820
116 H B -1.7998
117 V B 0.0000
118 R B -1.6323
119 L B -0.8857
120 S B 0.0000
121 T B -0.7865
122 H B -1.3139
123 N B -1.4049
124 V B 0.0000
125 I B 0.0000
126 N B -2.5516
127 T B 0.0000
128 E B -3.6205
129 D B -3.3675
130 A B 0.0000
131 P B -0.8673
132 G B -1.2193
133 G B -2.2779
134 P B -2.5415
135 Y B 0.0000
136 E B -2.3736
137 I B -0.3006
138 G B -0.1444
139 T B -0.5057
140 S B 0.0000
141 G B -0.8655
142 S B 0.0000
143 C B 0.0000
144 L B -0.6440
145 N B -0.4211
146 I B 0.9364
147 T B -0.1416
148 N B -1.2291
149 G B -1.2118
150 K B -1.8394
151 G B 0.0000
152 F B -0.0796
153 F B 0.0000
154 A B -0.3624
155 T B 0.0000
156 M B 0.0000
157 A B 0.0000
158 W B 0.0000
159 A B 0.0000
160 V B 0.0000
161 P B 0.0000
162 K B -3.1854
163 N B -2.6828
164 K B -2.4770
165 T B -1.1729
166 A B -0.8055
167 T B -0.6489
168 N B -1.2979
169 P B -0.6512
170 L B -0.1636
171 T B -0.1204
172 I B -0.2858
173 E B -0.8825
174 V B 0.0000
175 P B -0.2660
176 Y B -0.3796
177 I B -0.0743
178 C B -0.7197
179 T B -1.4113
180 E B -2.8942
181 E B -2.9883
182 E B 0.0000
183 D B -1.1556
184 Q B 0.0000
185 I B 0.0000
186 T B 0.0000
187 V B 0.0000
188 W B 0.0000
189 G B 0.0000
190 F B 0.0000
191 H B 0.0000
192 S B 0.0000
193 D B 0.0000
194 D B -1.8841
195 E B -2.7219
196 T B -1.7553
197 Q B -1.7460
198 M B 0.0000
199 A B -1.9696
200 R B -2.4639
201 L B -1.6562
202 Y B 0.0000
203 G B -1.7134
204 D B 0.0000
205 S B -1.7168
206 K B -1.8426
207 P B -0.9894
208 Q B 0.0000
209 K B -0.7397
210 F B 0.0000
211 T B 0.0000
212 S B 0.0000
213 S B 0.0000
214 A B 0.0000
215 N B -0.1262
216 G B 0.2821
217 V B 1.5564
218 T B 0.7046
219 T B 0.5361
220 H B -0.1910
221 Y B 0.0000
222 V B 0.0487
223 S B 0.0000
224 Q B 0.0000
225 I B -0.6968
226 G B 0.0000
227 G B -0.8848
228 F B -0.6705
229 P B -1.1476
230 N B -1.7372
231 Q B -1.3198
232 T B -0.9681
233 E B -1.1800
234 D B -2.0787
235 G B -1.0623
236 G B -0.4039
237 L B 0.5071
238 P B -0.4206
239 Q B -0.7615
240 S B -0.9483
241 G B 0.0000
242 R B 0.0000
243 I B 0.0000
244 V B 0.0000
245 V B 0.0000
246 D B 0.0000
247 Y B 0.0000
248 M B 0.0000
249 V B 0.2156
250 Q B 0.0000
251 K B -1.5650
252 S B -1.7820
253 G B -1.3882
254 K B -0.9263
255 T B -0.7590
256 G B 0.0000
257 T B 0.0000
258 I B 0.0000
259 T B 0.0000
260 Y B 0.0000
261 Q B 0.0000
262 R B 0.0000
263 G B 0.0000
264 I B 0.0000
265 L B 0.0000
266 L B 0.0000
267 P B 0.0000
268 Q B -1.0025
269 K B -1.0232
270 V B 0.0000
271 W B 0.0000
272 C B 0.0000
273 A B 0.0000
274 S B -1.7737
275 G B -2.2533
276 K B -2.8082
277 S B 0.0000
278 K B -2.0347
279 V B -1.0416
280 I B 0.0000
281 K B -0.9930
282 G B -0.8109
283 S B -0.5403
284 L B -0.0145
285 P B 0.0322
286 L B 0.2709
287 I B 0.5185
288 G B -0.9973
289 E B -2.4644
290 A B 0.0000
291 D B -2.2768
292 C B 0.0000
293 L B 0.0000
294 H B 0.0000
295 E B -1.3945
296 K B -1.9915
297 Y B 0.0000
298 G B 0.0000
299 G B -1.2092
300 L B -1.5235
301 N B -2.3459
302 K B -1.8599
303 S B -1.2018
304 K B -1.1544
305 P B -1.1982
306 Y B 0.0000
307 Y B 0.0000
308 T B 0.0000
309 G B -1.8450
310 E B -2.5568
311 H B -1.7012
312 A B -1.2593
313 K B 0.0000
314 A B 0.0000
315 I B 0.0000
316 G B -1.4348
317 N B -2.2754
318 C B -1.4953
319 P B 0.0000
320 I B 0.0000
321 W B -0.7765
322 V B 0.0000
323 K B -2.2250
324 T B -1.1768
325 P B -0.9200
326 L B 0.0000
327 K B -0.9167
328 L B 0.0000
329 A B 0.0000
330 N B -0.4779
331 G B 0.0000
332 T B 0.0000
333 K B -1.0360
334 Y B -0.7621
335 R B -1.0466
336 P B -1.0609
337 P B -1.4028
338 A B 0.0000
339 K B -1.5130
340 L B 0.0000
341 L B 0.0000
342 K B -1.1330
343 E B -1.2431
344 R B -1.4221
345 G B -0.7731
346 S B -0.6938 mutated: FS346B
347 S B -0.8189 mutated: FS347B
348 G B -0.5959
349 A B -0.0802
350 I B 0.9137
351 A B 0.0000
352 G B 0.0000
353 F B 0.0000
354 L B 0.0000
355 E B -1.0324
356 G B -0.9095
357 G B 0.0000
358 W B 0.0000
359 E B -1.8711
360 G B -0.6068
361 M B 0.0000
362 I B 1.6390
363 A B 1.3233
364 G B 0.0000
365 W B 0.5672
366 H B 0.0000
367 G B 0.0000
368 Y B 0.0000
369 T B 0.0000
370 S B 0.0000
371 H B 0.0000
372 G B -0.3245
373 A B -0.3791
374 H B -1.3478
375 G B -0.4892
376 V B 0.4155
377 A B 0.0000
378 V B 0.3719
379 A B 0.0000
380 A B 0.0000
381 D B 0.0000
382 L B 0.3687
383 K B -1.5444
384 S B -0.9692
385 T B 0.0000
386 Q B -1.5035
387 E B -1.8371
388 A B -1.0772
389 I B -0.8889
390 N B -1.3716
391 K B -1.5283
392 I B 0.0000
393 T B -1.3884
394 K B -2.2924
395 N B -1.5802
396 L B -1.2652
397 N B -2.2781
398 S B -1.6526
399 L B 0.0000
400 S B -1.8102
401 E B -2.3965
402 L B -1.3414
403 E B -2.2444
404 V B -1.1779
405 K B -1.7507
406 N B -1.2580
407 L B 0.0000
408 Q B -0.7862
409 R B -0.9498
410 L B 0.0000
411 S B -0.9328
412 G B -0.4662
413 A B -0.2834
414 M B 0.0000
415 D B -0.8281
416 E B -0.8175
417 L B 0.0847
418 H B -0.7764
419 N B -1.5177
420 E B -1.1188
421 I B 0.0000
422 L B -1.0667
423 E B -1.2975
424 L B 0.0000
425 D B 0.0000
426 E B -2.0858
427 K B -1.2129
428 V B 0.0000
429 D B 0.0000
430 D B -1.2587
431 L B 0.0000
432 R B 0.0000
433 A B 0.0000
434 D B -0.9540
435 T B -0.3591
436 I B -0.3796
437 S B 0.0000
438 S B -0.7163
439 Q B -0.5703
440 I B 0.0000
441 E B -0.9329
442 L B 0.0000
443 A B -0.1003
444 V B 0.0000
445 L B -0.6676
446 L B 0.0000
447 S B 0.0000
448 N B 0.0000
449 E B 0.0000
450 G B 0.0000
451 I B 0.0000
452 I B 0.0000
453 N B -1.9172
454 S B -1.7618
455 E B 0.0000
456 D B -2.5888
457 E B -2.5394
458 H B -1.5343
459 L B -0.8966
460 L B -0.5264
461 A B -0.7283
462 L B 0.0000
463 E B -1.2598
464 R B -1.3875
465 K B -1.5289
466 L B 0.0000
467 K B -1.4424
468 K B -1.8586
469 M B -1.2478
470 L B 0.0000
471 G B 0.0000
472 P B -0.7252
473 S B -0.5954
474 A B -0.4438
475 V B 0.0286
476 E B -0.7027
477 I B -0.2544
478 G B -0.7577
479 N B -0.9038
480 G B -0.5573
481 C B 0.0000
482 F B 0.0000
483 E B 0.0000
484 T B 0.0000
485 K B -1.9628
486 H B -1.5579
487 K B -2.2280
488 C B 0.0000
489 N B -1.4759
490 Q B -1.3521
491 T B -1.0721
492 C B 0.0000
493 L B 0.0000
494 D B -1.7991
495 R B -1.5766
496 I B 0.0000
497 A B -0.7445
498 A B -0.7136
499 G B -1.2361
500 T B -0.9192
501 F B 0.0000
502 D B -1.9200
503 A B 0.0000
504 G B -1.3082
505 E B -1.9308
506 F B -0.7502
507 S B -0.5619
508 L B -0.6111
509 P B -0.9316
510 T B -1.2818
511 F B -1.3857
512 D B -1.9520
513 S B -1.1094
514 L B 0.0850
515 N B -0.9017
516 I B -0.0953
517 T B -0.3673
1 D C -1.0348
2 R C 0.0000
3 I C 0.0000
4 C C 0.0000
5 T C -0.2325
6 G C -0.2681
7 I C 0.0000
8 T C -0.3086
9 S C 0.0000
10 S C -1.4466
11 N C -1.8299
12 S C -0.9711
13 P C -0.7366
14 H C -0.8813
15 V C -0.9608
16 V C 0.0000
17 K C -2.2600
18 T C 0.0000
19 A C -0.5665
20 T C -0.6860
21 Q C -1.1918
22 G C -1.8752
23 E C -2.5763
24 V C 0.0000
25 N C -1.3319
26 V C 0.0000
27 T C -0.6463
28 G C -0.3301
29 V C -0.1238
30 I C 0.0719
31 P C -0.4507
32 L C 0.0000
33 T C -0.4639
34 T C -0.4780
35 T C -0.4729
36 P C -1.0212
37 T C -1.0826
38 K C -2.1090
39 S C -1.2938
40 H C -0.9298
41 F C 0.0000
42 A C 0.0000
43 N C -1.5809
44 L C 0.0000
45 K C -2.8863
46 G C -1.7787
47 T C -2.1095
48 E C -2.5858
49 T C 0.0000
50 R C 0.0000
51 G C -1.1148
52 K C -1.8892
53 L C 0.0000
54 C C 0.0000
55 P C -1.6037
56 K C -2.0030
57 C C -1.1903
58 L C 0.1998
59 N C -1.0952
60 C C -0.8071
61 T C -0.0010
62 D C 0.0000
63 L C 0.0000
64 D C 0.0000
65 V C 0.0000
66 A C 0.0000
67 L C 0.0000
68 G C 0.0000
69 R C -0.5954
70 P C -0.7985
71 K C -1.2975
72 C C 0.0000
73 T C -1.2061
74 G C -1.6757
75 K C -2.3418
76 I C 0.0000
77 P C -1.5195
78 S C -1.5133
79 A C 0.0000
80 R C -2.9454
81 V C 0.0000
82 S C 0.0000
83 I C 0.0000
84 L C 0.0000
85 H C -0.8638
86 E C -0.4269
87 V C 0.4242
88 R C -1.0009
89 P C 0.0000
90 V C 1.0391
91 T C 0.1486
92 S C 0.0000
93 G C 0.0000
94 C C 0.0000
95 F C 0.0000
96 P C 0.0000
97 I C 0.0000
98 M C -0.0115
99 H C 0.0000
100 D C -0.3927
101 R C -0.1844
102 T C 0.0000
103 K C -0.2500
104 I C 0.0000
105 R C -0.4365
106 Q C 0.0000
107 L C 0.0000
108 P C 0.0000
109 N C 0.0000
110 L C 0.1181
111 L C 0.0000
112 R C 0.0000
113 G C 0.0000
114 Y C -1.3263
115 E C -1.9689
116 H C -1.6498
117 V C 0.0000
118 R C -1.6210
119 L C -0.9028
120 S C 0.0000
121 T C -0.8108
122 H C -1.3639
123 N C -1.4742
124 V C 0.0000
125 I C 0.0000
126 N C -2.5634
127 T C 0.0000
128 E C -3.5815
129 D C -3.3576
130 A C 0.0000
131 P C -0.8254
132 G C -1.2258
133 G C -2.2693
134 P C -2.5290
135 Y C 0.0000
136 E C -2.2131
137 I C -0.2013
138 G C -0.0864
139 T C -0.4992
140 S C 0.0000
141 G C -0.8974
142 S C 0.0000
143 C C 0.0000
144 L C -0.7370
145 N C -0.5982
146 I C 0.8016
147 T C -0.2093
148 N C -1.3024
149 G C -1.2584
150 K C -1.8743
151 G C 0.0000
152 F C -0.0925
153 F C 0.0000
154 A C -0.4086
155 T C 0.0000
156 M C 0.0000
157 A C 0.0000
158 W C 0.0000
159 A C 0.0000
160 V C 0.0000
161 P C 0.0000
162 K C -3.1380
163 N C -2.6748
164 K C -2.4525
165 T C -1.1606
166 A C -0.7980
167 T C -0.6419
168 N C -1.3063
169 P C -0.6782
170 L C -0.1771
171 T C -0.1105
172 I C -0.2705
173 E C -0.8533
174 V C 0.0000
175 P C -0.2378
176 Y C -0.4570
177 I C -0.0793
178 C C -0.7991
179 T C -1.4195
180 E C -2.9921
181 E C -3.0678
182 E C 0.0000
183 D C -1.3675
184 Q C 0.0000
185 I C 0.0000
186 T C 0.0000
187 V C 0.0000
188 W C 0.0000
189 G C 0.0000
190 F C 0.0000
191 H C 0.0000
192 S C 0.0000
193 D C 0.0000
194 D C -1.9519
195 E C -2.7329
196 T C -1.7520
197 Q C -1.7147
198 M C 0.0000
199 A C -1.9414
200 R C -2.4182
201 L C -1.5601
202 Y C 0.0000
203 G C -1.6809
204 D C 0.0000
205 S C -1.6954
206 K C -1.8305
207 P C 0.0000
208 Q C 0.0000
209 K C -0.8564
210 F C 0.0000
211 T C 0.0000
212 S C 0.0000
213 S C 0.0000
214 A C 0.0000
215 N C -0.1059
216 G C 0.3446
217 V C 1.6120
218 T C 0.7153
219 T C 0.5319
220 H C -0.2049
221 Y C 0.0000
222 V C 0.0575
223 S C 0.0000
224 Q C 0.0000
225 I C -0.6847
226 G C 0.0000
227 G C -0.9064
228 F C -0.6688
229 P C -1.1290
230 N C -1.7063
231 Q C -1.2549
232 T C -0.9397
233 E C -1.1625
234 D C -2.0708
235 G C -1.0649
236 G C -0.4052
237 L C 0.4925
238 P C -0.4114
239 Q C -0.7450
240 S C -0.9454
241 G C 0.0000
242 R C 0.0000
243 I C 0.0000
244 V C 0.0000
245 V C 0.0000
246 D C 0.0000
247 Y C 0.0000
248 M C 0.0000
249 V C 0.1195
250 Q C 0.0000
251 K C -2.1586
252 S C -2.0831
253 G C -1.5200
254 K C -0.9913
255 T C -0.7539
256 G C 0.0000
257 T C 0.0000
258 I C 0.0000
259 T C 0.0000
260 Y C 0.0000
261 Q C 0.0000
262 R C 0.0000
263 G C 0.0000
264 I C 0.0000
265 L C 0.0000
266 L C 0.0000
267 P C 0.0000
268 Q C -1.0447
269 K C -1.0770
270 V C 0.0000
271 W C 0.0000
272 C C 0.0000
273 A C 0.0000
274 S C -1.6331
275 G C -1.9654
276 K C -2.3913
277 S C 0.0000
278 K C -1.6210
279 V C -0.8967
280 I C 0.0000
281 K C -0.9558
282 G C -0.7111
283 S C -0.6102
284 L C -0.1874
285 P C -0.0782
286 L C 0.2376
287 I C 0.5041
288 G C -0.9961
289 E C -2.4642
290 A C 0.0000
291 D C -2.2738
292 C C 0.0000
293 L C 0.0000
294 H C 0.0000
295 E C -1.2337
296 K C -1.7349
297 Y C 0.0000
298 G C 0.0000
299 G C -1.1469
300 L C -1.5368
301 N C -2.3685
302 K C -1.8896
303 S C -1.2149
304 K C -1.1843
305 P C -1.2377
306 Y C 0.0000
307 Y C 0.0000
308 T C 0.0000
309 G C -1.8604
310 E C -2.5321
311 H C -1.8940
312 A C -1.2697
313 K C -0.8572
314 A C 0.0000
315 I C -0.7308
316 G C -1.3454
317 N C -2.3132
318 C C 0.0000
319 P C 0.0000
320 I C 0.0000
321 W C -0.9909
322 V C 0.0000
323 K C -2.4745
324 T C -1.1779
325 P C -0.9261
326 L C 0.0000
327 K C -0.9392
328 L C 0.0000
329 A C 0.0000
330 N C -0.4552
331 G C 0.0000
332 T C 0.0000
333 K C -0.7539
334 Y C -0.4852
335 R C -0.9265
336 P C -1.0081
337 P C -1.2744
338 A C 0.0000
339 K C -1.2134
340 L C 0.0000
341 L C 0.0000
342 K C -1.1336
343 E C -1.2210
344 R C -1.3945
345 G C -0.7243
346 S C -0.5280 mutated: FS346C
347 S C -0.6701 mutated: FS347C
348 G C -0.4604
349 A C -0.0297
350 I C 0.9030
351 A C 0.0000
352 G C 0.0000
353 F C 0.0000
354 L C 0.0000
355 E C -1.0698
356 G C -0.9376
357 G C 0.0000
358 W C 0.0000
359 E C -1.8131
360 G C -0.5441
361 M C 0.0000
362 I C 1.6399
363 A C 1.3232
364 G C 0.0000
365 W C 0.5754
366 H C 0.0000
367 G C 0.0000
368 Y C 0.0000
369 T C 0.0000
370 S C 0.0000
371 H C 0.0000
372 G C -0.2992
373 A C -0.3088
374 H C -1.1564
375 G C -0.3860
376 V C 0.4965
377 A C 0.0000
378 V C 0.3619
379 A C 0.0000
380 A C 0.0000
381 D C 0.0000
382 L C 0.3297
383 K C -1.6111
384 S C 0.0000
385 T C 0.0000
386 Q C -1.6582
387 E C -2.1674
388 A C -1.2336
389 I C -0.9725
390 N C -1.5505
391 K C -1.6836
392 I C 0.0000
393 T C -1.4529
394 K C -2.3252
395 N C -1.6157
396 L C -1.2790
397 N C -2.2964
398 S C -1.6740
399 L C 0.0000
400 S C -1.8508
401 E C -2.4412
402 L C -1.4188
403 E C -2.4159
404 V C -1.5072
405 K C -2.2067
406 N C -1.5064
407 L C 0.0000
408 Q C -0.8450
409 R C -0.9153
410 L C 0.0000
411 S C -0.8331
412 G C -0.5094
413 A C -0.3438
414 M C 0.0000
415 D C -0.8569
416 E C -0.8015
417 L C -0.0274
418 H C -0.8845
419 N C -1.6310
420 E C -1.2155
421 I C 0.0000
422 L C -1.1796
423 E C -1.4625
424 L C 0.0000
425 D C 0.0000
426 E C -2.1676
427 K C -1.2840
428 V C 0.0000
429 D C 0.0000
430 D C -1.6337
431 L C 0.0000
432 R C 0.0000
433 A C 0.0000
434 D C -2.2631
435 T C -1.0251
436 I C -0.8393
437 S C 0.0000
438 S C -1.0693
439 Q C -0.7551
440 I C 0.0000
441 E C -0.9109
442 L C 0.0000
443 A C -0.1110
444 V C 0.0000
445 L C -0.6068
446 L C 0.0000
447 S C 0.0000
448 N C 0.0000
449 E C 0.0000
450 G C 0.0000
451 I C 0.0000
452 I C 0.0000
453 N C -2.0994
454 S C -1.9164
455 E C 0.0000
456 D C -2.6342
457 E C -2.5657
458 H C -1.6501
459 L C -0.9615
460 L C -0.6068
461 A C -0.8511
462 L C 0.0000
463 E C -1.4724
464 R C -1.8741
465 K C -1.6945
466 L C 0.0000
467 K C -1.5633
468 K C -2.0429
469 M C -1.3383
470 L C 0.0000
471 G C 0.0000
472 P C -0.6164
473 S C -0.4206
474 A C -0.0894
475 V C 0.7936
476 E C -0.3562
477 I C 0.0149
478 G C -0.6185
479 N C -0.9437
480 G C -0.6504
481 C C 0.0000
482 F C 0.0000
483 E C 0.0000
484 T C 0.0000
485 K C -1.8988
486 H C -1.6571
487 K C -2.4005
488 C C 0.0000
489 N C -1.6257
490 Q C -1.4120
491 T C -1.1346
492 C C 0.0000
493 L C 0.0000
494 D C -1.8459
495 R C -1.6211
496 I C 0.0000
497 A C -0.7452
498 A C -0.7299
499 G C -1.2350
500 T C -0.9376
501 F C 0.0000
502 D C -1.9431
503 A C 0.0000
504 G C -1.3215
505 E C -1.9390
506 F C -0.7823
507 S C -0.5740
508 L C -0.6287
509 P C -0.9420
510 T C -1.3031
511 F C -1.4352
512 D C -1.8658
513 S C -1.1873
514 L C -0.0361
515 N C -0.7893
516 I C -0.1551
517 T C -0.3955
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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 -0.5458 3.2039 View CSV PDB
4.5 -0.5883 3.1438 View CSV PDB
5.0 -0.6407 3.0636 View CSV PDB
5.5 -0.6906 2.977 View CSV PDB
6.0 -0.7242 2.8971 View CSV PDB
6.5 -0.7315 2.8374 View CSV PDB
7.0 -0.7121 2.8058 View CSV PDB
7.5 -0.675 2.7932 View CSV PDB
8.0 -0.629 2.7893 View CSV PDB
8.5 -0.5778 2.788 View CSV PDB
9.0 -0.5223 2.7876 View CSV PDB