Project name: AAV3_3mer_M3

Status: done

Started: 2026-10-21 19:08:00
Settings
Chain sequence(s) ADGVGNSSGNWHCDSQWLGDRVITTSTRTWALPTYNNHLYKQISSQSGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKKLSFKLFNIQVKEVTQNDGTTTIANNLTSTVQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMVPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFQFSYTFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQGTTSGTTNQSRLLFSQAGPQSMSLQARNWLPGPCYRQQRLSKTANDNNNSNFPWTAASKYHLNGRDSLVNPGPAMASHKDDEEKFFPMHGNLIFGKEGTTASNAELDNVMITDEEEIRTTNPVATEQYGTVANNLQSSNTAPTTRTVNDQGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKHPPPQIMIKNTPVPANPPTTFSPAKFASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYNKSVNVDFTVDTNGVYSEPRPIGTRYLTRNLADGVGNSSGNWHCDSQWLGDRVITTSTRTWALPTYNNHLYKQISSQSGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKKLSFKLFNIQVKEVTQNDGTTTIANNLTSTVQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMVPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFQFSYTFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQGTTSGTTNQSRLLFSQAGPQSMSLQARNWLPGPCYRQQRLSKTANDNNNSNFPWTAASKYHLNGRDSLVNPGPAMASHKDDEEKFFPMHGNLIFGKEGTTASNAELDNVMITDEEEIRTTNPVATEQYGTVANNLQSSNTAPTTRTVNDQGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKHPPPQIMIKNTPVPANPPTTFSPAKFASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYNKSVNVDFTVDTNGVYSEPRPIGTRYLTRNLADGVGNSSGNWHCDSQWLGDRVITTSTRTWALPTYNNHLYKQISSQSGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKKLSFKLFNIQVKEVTQNDGTTTIANNLTSTVQVFTDSEYQLPYVLGSAHQGCLPPFPADVFMVPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFQFSYTFEDVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQGTTSGTTNQSRLLFSQAGPQSMSLQARNWLPGPCYRQQRLSKTANDNNNSNFPWTAASKYHLNGRDSLVNPGPAMASHKDDEEKFFPMHGNLIFGKEGTTASNAELDNVMITDEEEIRTTNPVATEQYGTVANNLQSSNTAPTTRTVNDQGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKHPPPQIMIKNTPVPANPPTTFSPAKFASFITQYSTGQVSVEIEWELQKENSKRWNPEIQYTSNYNKSVNVDFTVDTNGVYSEPRPIGTRYLTRNL input PDB
Selected Chain(s) A,B,C
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]                                                (00:00:01)
[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 all 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.  (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:13:36)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b99ab891de5939/tmp/folded.pdb                 (00:13:36)
[INFO]       Main:     Simulation completed successfully.                                          (00:41:28)
Show buried residues

Minimal score value
-3.42
Maximal score value
1.7805
Average score
-0.4346
Total score value
-676.7055

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
16 A A -1.2873
17 D A -2.2663
18 G A -1.0647
19 V A 0.2338
20 G A -0.7759
21 N A -1.8430
22 S A -1.5611
23 S A 0.0000
24 G A -1.3631
25 N A -1.0704
26 W A -0.0181
27 H A -0.5873
28 C A -0.4571
29 D A -1.0719
30 S A -0.6839
31 Q A -0.6038
32 W A -0.3554
33 L A 0.0214
34 G A -1.3170
35 D A -2.5300
36 R A -1.8542
37 V A 0.0000
38 I A -0.4311
39 T A 0.0000
40 T A 0.0000
41 S A 0.0000
42 T A 0.0000
43 R A 0.0000
44 T A 0.6089
45 W A 0.0000
46 A A 0.6780
47 L A 0.0000
48 P A 0.0701
49 T A -0.3110
50 Y A -0.3387
51 N A -1.0365
52 N A -1.2728
53 H A -0.6140
54 L A -0.4428
55 Y A -0.6136
56 K A -1.6540
57 Q A -1.5148
58 I A -0.7554
59 S A -0.8790
60 S A 0.0000
61 Q A -1.4764
62 S A -1.0040
63 G A -1.0835
64 A A -1.3525
65 S A -1.3724
66 N A -1.8108
67 D A -1.1726
68 N A -1.3544
69 H A -1.5275
70 Y A 0.0000
71 F A 0.0000
72 G A 0.0000
73 Y A -0.4918
74 S A 0.0000
75 T A 0.0000
76 P A 0.0000
77 W A 0.0000
78 G A 0.0000
79 Y A 0.0000
80 F A 0.0000
81 D A 0.0000
82 F A 0.0000
83 N A 0.0000
84 R A -0.2212
85 F A 0.0000
86 H A 0.0000
87 C A 0.0000
88 H A 0.0000
89 F A 0.0000
90 S A -0.9159
91 P A -1.3981
92 R A -2.4860
93 D A -1.9445
94 W A 0.0000
95 Q A -2.0574
96 R A -2.3057
97 L A 0.0000
98 I A 0.0000
99 N A 0.0000
100 N A -1.9868
101 N A 0.0000
102 W A 0.0000
103 G A 0.0000
104 F A 0.0000
105 R A -1.0312
106 P A 0.0000
107 K A -1.7582
108 K A -1.7354
109 L A 0.0000
110 S A -0.9326
111 F A 0.0000
112 K A -1.3575
113 L A 0.0000
114 F A 0.0000
115 N A -1.1601
116 I A 0.0000
117 Q A -0.8953
118 V A 0.0000
119 K A -0.4253
120 E A 0.0364
121 V A 0.1644
122 T A -0.7539
123 Q A -2.1900
124 N A -2.8941
125 D A -2.9422
126 G A -2.1084
127 T A -1.6971
128 T A -0.8687
129 T A 0.0298
130 I A 0.9879
131 A A 0.0635
132 N A -1.0298
133 N A -0.5433
134 L A 0.2931
135 T A -0.0674
136 S A 0.0000
137 T A -0.4408
138 V A 0.0000
139 Q A -0.4889
140 V A 0.0000
141 F A 0.0000
142 T A -0.4733
143 D A 0.0000
144 S A -1.2353
145 E A -2.2538
146 Y A 0.0000
147 Q A -1.1395
148 L A 0.0000
149 P A 0.0000
150 Y A 0.0000
151 V A 0.0000
152 L A 0.0000
153 G A -0.0766
154 S A -0.1136
155 A A 0.0000
156 H A 0.0000
157 Q A -0.5992
158 G A -0.1541
159 C A -0.0360
160 L A 0.0000
161 P A 0.0000
162 P A 0.2193
163 F A 1.0945
164 P A 0.4440
165 A A 0.3516
166 D A 0.5697
167 V A 1.7504
168 F A 0.0000
169 M A 1.3253
170 V A 0.0000
171 P A 0.0000
172 Q A 0.1132
173 Y A 0.0000
174 G A 0.0000
175 Y A 0.0000
176 L A 0.0000
177 T A 0.0000
178 L A 0.0000
179 N A 0.0000
180 N A -1.4159
181 G A -1.2857
182 S A -1.3760
183 Q A -1.3444
184 A A -0.6564
185 V A -0.2021
186 G A -0.2964
187 R A -0.2235
188 S A 0.0000
189 S A 0.0000
190 F A 0.2302
191 Y A 0.0000
192 C A 0.3330
193 L A 0.0000
194 E A -0.5698
195 Y A 0.7726
196 F A 0.0000
197 P A -0.3786
198 S A -0.5935
199 Q A -1.1259
200 M A -0.1584
201 L A 0.0000
202 R A -1.3845
203 T A -1.1841
204 G A 0.0000
205 N A -1.6760
206 N A -2.0254
207 F A 0.0000
208 Q A -1.5671
209 F A -0.5358
210 S A -0.6827
211 Y A -0.4375
212 T A -1.1348
213 F A 0.0000
214 E A -1.9655
215 D A -2.1219
216 V A 0.0000
217 P A -0.6207
218 F A -0.2355
219 H A 0.0000
220 S A 0.0000
221 S A 0.0000
222 Y A -0.0875
223 A A 0.0000
224 H A 0.0000
225 S A 0.0000
226 Q A 0.0000
227 S A 0.0000
228 L A 0.0000
229 D A 0.0000
230 R A 0.0000
231 L A 0.2181
232 M A 0.0000
233 N A 0.0000
234 P A 0.0000
235 L A 0.4318
236 I A -0.0571
237 D A -0.8711
238 Q A 0.0000
239 Y A 0.0000
240 L A 0.0000
241 Y A 0.0000
242 Y A 0.0000
243 L A 0.0000
244 N A -0.9665
245 R A -1.3631
246 T A 0.0000
247 Q A -1.6370
248 G A 0.0000
249 T A -0.8457
250 T A -0.6437
251 S A -0.6994
252 G A -0.7959
253 T A -0.6773
254 T A -0.8974
255 N A -1.7918
256 Q A -1.8125
257 S A -1.8876
258 R A -1.5139
259 L A 0.0000
260 L A 0.0000
261 F A 0.0000
262 S A 0.0000
263 Q A -0.5605
264 A A 0.0000
265 G A 0.0000
266 P A -0.7606
267 Q A -1.5089
268 S A -0.7826
269 M A 0.0000
270 S A 0.0000
271 L A -0.0541
272 Q A 0.0000
273 A A 0.0000
274 R A 0.0000
275 N A 0.0000
276 W A 0.0000
277 L A 0.0000
278 P A 0.0000
279 G A 0.0000
280 P A 0.0000
281 C A 0.0000
282 Y A 0.0000
283 R A 0.0000
284 Q A 0.0000
285 Q A 0.0000
286 R A -0.0868
287 L A 0.0000
288 S A 0.0000
289 K A -1.9940
290 T A -1.3598
291 A A -1.6204
292 N A -2.2298
293 D A -1.9848
294 N A 0.0000
295 N A -1.8503
296 N A -2.5337
297 S A -1.6096
298 N A -1.6664
299 F A 0.0000
300 P A -0.3680
301 W A 0.0445
302 T A -0.0429
303 A A 0.0000
304 A A 0.0000
305 S A 0.0000
306 K A 0.0000
307 Y A 0.0000
308 H A 0.0000
309 L A 0.0000
310 N A 0.0000
311 G A -0.6050
312 R A 0.0000
313 D A -0.5352
314 S A 0.0000
315 L A 0.0000
316 V A 0.0000
317 N A 0.0000
318 P A 0.0000
319 G A 0.0000
320 P A 0.0000
321 A A -0.0797
322 M A 0.0000
323 A A 0.0000
324 S A 0.0000
325 H A 0.0000
326 K A -1.5838
327 D A -2.0876
328 D A -2.9867
329 E A -2.6586
330 E A -3.4023
331 K A -2.6892
332 F A -1.7580
333 F A 0.0000
334 P A 0.0000
335 M A 0.0000
336 H A 0.0000
337 G A 0.0000
338 N A 0.0000
339 L A 0.0000
340 I A 0.0000
341 F A 0.0000
342 G A -1.3991
343 K A -2.3631
344 E A -2.0946
345 G A -1.3691
346 T A -1.5202
347 T A -0.8355
348 A A -0.4665
349 S A -0.6600
350 N A -1.0557
351 A A 0.0000
352 E A -1.4990
353 L A -1.3599
354 D A -2.3057
355 N A -2.0728
356 V A 0.0000
357 M A 0.0000
358 I A -0.3099
359 T A 0.0000
360 D A -1.0142
361 E A 0.0000
362 E A -1.0916
363 E A -0.5327
364 I A 0.0000
365 R A 0.0000
366 T A 0.0000
367 T A 0.0000
368 N A 0.0000
369 P A 0.0000
370 V A 0.0000
371 A A 0.0000
372 T A 0.0000
373 E A 0.0000
374 Q A -0.4255
375 Y A 0.0000
376 G A 0.0000
377 T A -0.2898
378 V A 0.0000
379 A A 0.0000
380 N A -0.6962
381 N A -0.4133
382 L A 0.1638
383 Q A 0.0000
384 S A -1.1075
385 S A -1.7188
386 N A -1.6857
387 T A -0.8468
388 A A -0.5381
389 P A -0.3141
390 T A -0.2844
391 T A -0.4648
392 R A -0.5684
393 T A -0.4427
394 V A 0.0000
395 N A 0.0000
396 D A -0.4693
397 Q A 0.0000
398 G A 0.0000
399 A A 0.0000
400 L A 0.0000
401 P A 0.0000
402 G A 0.0000
403 M A 0.0000
404 V A 0.0000
405 W A 0.0000
406 Q A 0.0000
407 D A -0.4433
408 R A 0.0000
409 D A 0.0000
410 V A 0.0000
411 Y A 0.0000
412 L A 0.0000
413 Q A 0.0000
414 G A 0.0000
415 P A 0.0000
416 I A 0.0000
417 W A 0.0000
418 A A 0.0000
419 K A 0.0000
420 I A 0.0000
421 P A 0.0000
422 H A -0.7625
423 T A -0.5574
424 D A -0.7585
425 G A 0.0000
426 H A -0.7809
427 F A 0.0000
428 H A -0.5243
429 P A -0.4854
430 S A -0.3012
431 P A 0.0000
432 L A 0.0000
433 M A 0.0000
434 G A 0.0000
435 G A -0.1657
436 F A 0.0000
437 G A -0.6395
438 L A 0.0000
439 K A -1.9889
440 H A -2.0376
441 P A 0.0000
442 P A 0.0000
443 P A 0.0000
444 Q A 0.0000
445 I A 0.0000
446 M A 0.0000
447 I A 0.0000
448 K A 0.0000
449 N A 0.0000
450 T A 0.1328
451 P A 0.0457
452 V A 0.3115
453 P A 0.0464
454 A A -0.3057
455 N A -1.3492
456 P A -0.6477
457 P A -0.3413
458 T A -0.0100
459 T A 0.6741
460 F A 1.6636
461 S A 0.3786
462 P A -0.1753
463 A A -0.4950
464 K A -1.3890
465 F A -0.0991
466 A A -0.1765
467 S A -0.2694
468 F A 0.2947
469 I A 0.5950
470 T A 0.1644
471 Q A 0.0000
472 Y A 0.3615
473 S A 0.0000
474 T A 0.0578
475 G A 0.0000
476 Q A -0.3375
477 V A 0.0000
478 S A -0.6241
479 V A 0.0000
480 E A -1.0761
481 I A 0.0000
482 E A -1.1367
483 W A 0.0000
484 E A -1.6297
485 L A 0.0000
486 Q A -2.1754
487 K A -2.7244
488 E A -2.3291
489 N A -2.2341
490 S A -0.9722
491 K A -0.1346
492 R A 0.0000
493 W A 1.1293
494 N A 0.0957
495 P A -0.2867
496 E A -0.2665
497 I A 0.1455
498 Q A -0.4490
499 Y A -0.4461
500 T A -0.3958
501 S A -0.8643
502 N A -1.3116
503 Y A -0.3876
504 N A -1.7520
505 K A -1.8123
506 S A -0.4392
507 V A 1.1014
508 N A 0.3563
509 V A 0.8734
510 D A -0.1388
511 F A 0.0305
512 T A 0.7699
513 V A 0.8916
514 D A -0.1247
515 T A -0.6279
516 N A -1.1802
517 G A -0.4482
518 V A 0.4455
519 Y A 0.5029
520 S A -0.3721
521 E A -0.9046
522 P A -0.9748
523 R A -1.1173
524 P A -0.6483
525 I A 0.0000
526 G A -0.2215
527 T A 0.0000
528 R A 0.0000
529 Y A 0.1341
530 L A 0.0000
531 T A 0.0000
532 R A -0.5308
533 N A 0.0000
534 L A 0.0000
16 A B -1.2555
17 D B -2.2346
18 G B -1.0560
19 V B 0.2659
20 G B -0.7589
21 N B -1.8301
22 S B -1.5269
23 S B 0.0000
24 G B -1.2910
25 N B -1.0614
26 W B -0.0132
27 H B -0.5612
28 C B -0.4242
29 D B -1.0612
30 S B -0.7517
31 Q B -0.7967
32 W B -0.6936
33 L B -0.5522
34 G B -1.6318
35 D B -2.7944
36 R B -2.3047
37 V B 0.0000
38 I B -0.6107
39 T B 0.0000
40 T B 0.0000
41 S B 0.0000
42 T B 0.0000
43 R B 0.0000
44 T B 0.6202
45 W B 0.0000
46 A B 0.7023
47 L B 0.0000
48 P B 0.1076
49 T B -0.2333
50 Y B -0.1929
51 N B -0.6508
52 N B -1.0931
53 H B -0.3457
54 L B 0.0630
55 Y B -0.1615
56 K B -1.0273
57 Q B -1.2277
58 I B -0.6140
59 S B -0.7984
60 S B 0.0000
61 Q B -1.3380
62 S B -0.9346
63 G B -1.0448
64 A B -1.3075
65 S B -1.3488
66 N B -1.8106
67 D B -1.1770
68 N B -1.3399
69 H B -1.5034
70 Y B 0.0000
71 F B 0.0000
72 G B 0.0000
73 Y B -0.3255
74 S B 0.0000
75 T B 0.0000
76 P B 0.0000
77 W B 0.0000
78 G B 0.0000
79 Y B 0.0000
80 F B 0.0000
81 D B 0.0000
82 F B 0.0000
83 N B 0.0000
84 R B -0.2214
85 F B 0.0000
86 H B 0.0000
87 C B 0.0000
88 H B 0.0000
89 F B 0.0000
90 S B -0.9689
91 P B -1.4618
92 R B -2.5440
93 D B -2.0342
94 W B 0.0000
95 Q B -2.1904
96 R B -2.5589
97 L B 0.0000
98 I B 0.0000
99 N B -1.3040
100 N B -2.1147
101 N B 0.0000
102 W B -0.9451
103 G B 0.0000
104 F B 0.0000
105 R B -1.0305
106 P B 0.0000
107 K B -1.8373
108 K B -1.7427
109 L B 0.0000
110 S B -0.8843
111 F B 0.0000
112 K B -1.1213
113 L B 0.0000
114 F B 0.0000
115 N B -1.1203
116 I B 0.0000
117 Q B -0.8868
118 V B 0.0000
119 K B -0.3834
120 E B 0.0824
121 V B 0.1870
122 T B -0.7404
123 Q B -2.1834
124 N B -2.8973
125 D B -2.9439
126 G B -2.1098
127 T B -1.7025
128 T B -0.8563
129 T B 0.0697
130 I B 1.0789
131 A B 0.1110
132 N B -1.0038
133 N B -0.5334
134 L B 0.2895
135 T B -0.0776
136 S B 0.0000
137 T B 0.0000
138 V B 0.0000
139 Q B -0.5154
140 V B 0.0000
141 F B 0.0000
142 T B -0.4743
143 D B 0.0000
144 S B -1.2141
145 E B -2.1884
146 Y B 0.0000
147 Q B 0.0000
148 L B 0.0000
149 P B 0.0000
150 Y B 0.0000
151 V B 0.0000
152 L B 0.0000
153 G B -0.0774
154 S B -0.1098
155 A B 0.0000
156 H B 0.0000
157 Q B -0.5985
158 G B -0.1420
159 C B -0.0291
160 L B 0.0000
161 P B 0.0000
162 P B 0.2497
163 F B 1.1656
164 P B 0.4929
165 A B 0.3856
166 D B 0.6132
167 V B 1.7805
168 F B 0.0000
169 M B 1.3805
170 V B 0.0000
171 P B 0.0000
172 Q B 0.1441
173 Y B 0.0000
174 G B 0.0000
175 Y B 0.0000
176 L B 0.0000
177 T B 0.0000
178 L B 0.0000
179 N B 0.0000
180 N B -1.4412
181 G B -1.2957
182 S B -1.3508
183 Q B -1.3584
184 A B -0.6866
185 V B -0.2676
186 G B -0.2830
187 R B -0.2414
188 S B 0.0000
189 S B 0.0000
190 F B 0.3858
191 Y B 0.0000
192 C B 0.3808
193 L B 0.0000
194 E B -0.7531
195 Y B 0.7650
196 F B 0.0000
197 P B -0.4129
198 S B -0.6202
199 Q B -1.0580
200 M B -0.0731
201 L B 0.0000
202 R B -1.4057
203 T B -1.1742
204 G B 0.0000
205 N B -1.5588
206 N B -1.7286
207 F B -0.9634
208 Q B -1.3738
209 F B -0.4606
210 S B -0.6537
211 Y B -0.4373
212 T B -1.1440
213 F B 0.0000
214 E B -1.9975
215 D B -2.1429
216 V B 0.0000
217 P B -0.6305
218 F B -0.2471
219 H B 0.0000
220 S B 0.0000
221 S B 0.0000
222 Y B -0.0676
223 A B 0.0000
224 H B 0.0000
225 S B 0.0000
226 Q B 0.0000
227 S B 0.0000
228 L B 0.0000
229 D B 0.0000
230 R B 0.0000
231 L B 0.2098
232 M B 0.0000
233 N B 0.0000
234 P B 0.0000
235 L B 0.4488
236 I B -0.0366
237 D B -0.8325
238 Q B 0.0000
239 Y B 0.0000
240 L B 0.0000
241 Y B 0.0000
242 Y B 0.0000
243 L B 0.0000
244 N B -0.9033
245 R B -1.3966
246 T B 0.0000
247 Q B -1.7828
248 G B 0.0000
249 T B -0.9273
250 T B -0.7173
251 S B -0.6964
252 G B -0.7992
253 T B -0.6778
254 T B -0.8955
255 N B -1.8555
256 Q B -1.9263
257 S B -2.1148
258 R B -1.9057
259 L B 0.0000
260 L B -1.0722
261 F B 0.0000
262 S B 0.0000
263 Q B -0.5200
264 A B 0.0000
265 G B 0.0000
266 P B -0.7967
267 Q B -1.5549
268 S B 0.0000
269 M B 0.0000
270 S B 0.0000
271 L B -0.0567
272 Q B 0.0000
273 A B 0.0000
274 R B 0.0000
275 N B 0.0000
276 W B 0.0000
277 L B 0.0000
278 P B 0.0000
279 G B 0.0000
280 P B 0.0000
281 C B 0.0000
282 Y B 0.0000
283 R B 0.0000
284 Q B 0.0000
285 Q B 0.0000
286 R B -0.0832
287 L B 0.0000
288 S B 0.0000
289 K B -1.8128
290 T B -1.2082
291 A B -1.3966
292 N B -2.0865
293 D B -1.8737
294 N B 0.0000
295 N B -1.7952
296 N B -2.4614
297 S B -1.5690
298 N B -1.6336
299 F B 0.0000
300 P B -0.3914
301 W B 0.0324
302 T B -0.0503
303 A B 0.0000
304 A B 0.0000
305 S B 0.0000
306 K B 0.0000
307 Y B 0.0000
308 H B 0.0000
309 L B 0.0000
310 N B 0.0000
311 G B -0.6080
312 R B 0.0000
313 D B -0.5537
314 S B 0.0000
315 L B 0.0000
316 V B 0.0000
317 N B 0.0000
318 P B 0.0000
319 G B 0.0000
320 P B 0.0000
321 A B -0.0779
322 M B 0.0000
323 A B 0.0000
324 S B 0.0000
325 H B 0.0000
326 K B -1.5481
327 D B -2.0202
328 D B -2.9682
329 E B -2.7000
330 E B -3.4101
331 K B -2.6741
332 F B -1.7392
333 F B 0.0000
334 P B 0.0000
335 M B 0.0000
336 H B 0.0000
337 G B 0.0000
338 N B 0.0000
339 L B 0.0000
340 I B 0.0000
341 F B 0.0000
342 G B -1.3742
343 K B -2.3250
344 E B -2.0238
345 G B -1.3384
346 T B -1.5732
347 T B -0.9048
348 A B -0.4830
349 S B -0.7542
350 N B -1.2500
351 A B 0.0000
352 E B -1.8720
353 L B -1.4883
354 D B -2.4454
355 N B -2.2499
356 V B 0.0000
357 M B 0.0000
358 I B -0.2850
359 T B 0.0000
360 D B -1.0885
361 E B 0.0000
362 E B -1.0832
363 E B -0.5652
364 I B 0.0000
365 R B -0.4972
366 T B 0.0000
367 T B 0.0000
368 N B 0.0000
369 P B 0.0000
370 V B 0.0000
371 A B 0.0000
372 T B 0.0000
373 E B 0.0000
374 Q B -0.3721
375 Y B 0.0000
376 G B 0.0000
377 T B -0.4033
378 V B 0.0000
379 A B 0.0000
380 N B -0.7587
381 N B -0.4317
382 L B 0.1587
383 Q B 0.0000
384 S B -1.1141
385 S B -1.7183
386 N B -1.6858
387 T B -0.8494
388 A B -0.5403
389 P B -0.3092
390 T B -0.3370
391 T B -0.5919
392 R B -0.8791
393 T B -0.5504
394 V B 0.0000
395 N B 0.0000
396 D B 0.0000
397 Q B 0.0000
398 G B 0.0000
399 A B 0.0000
400 L B 0.0000
401 P B 0.0000
402 G B 0.0000
403 M B 0.0000
404 V B 0.0000
405 W B 0.0000
406 Q B 0.0000
407 D B -0.4383
408 R B 0.0000
409 D B 0.0000
410 V B 0.0000
411 Y B 0.0000
412 L B 0.0000
413 Q B 0.0000
414 G B 0.0000
415 P B 0.0000
416 I B 0.0000
417 W B 0.0000
418 A B 0.0000
419 K B 0.0000
420 I B 0.0000
421 P B 0.0000
422 H B -0.7227
423 T B -0.5263
424 D B -0.7230
425 G B 0.0000
426 H B -0.7270
427 F B 0.0000
428 H B -0.5021
429 P B -0.4679
430 S B -0.2976
431 P B 0.0000
432 L B 0.0000
433 M B 0.0000
434 G B 0.0000
435 G B -0.1613
436 F B 0.0000
437 G B -0.6372
438 L B 0.0000
439 K B -1.9630
440 H B -2.0210
441 P B 0.0000
442 P B 0.0000
443 P B 0.0000
444 Q B 0.0000
445 I B 0.0000
446 M B 0.0000
447 I B 0.0000
448 K B 0.0000
449 N B 0.0000
450 T B 0.1748
451 P B 0.1137
452 V B 0.4561
453 P B 0.1332
454 A B -0.2763
455 N B -1.3441
456 P B -0.6588
457 P B -0.3502
458 T B -0.0132
459 T B 0.6711
460 F B 1.6593
461 S B 0.3755
462 P B -0.1735
463 A B -0.4904
464 K B -1.3770
465 F B -0.0572
466 A B -0.1287
467 S B -0.2493
468 F B 0.3272
469 I B 0.5979
470 T B 0.1787
471 Q B 0.0000
472 Y B 0.3812
473 S B 0.0000
474 T B 0.0724
475 G B 0.0000
476 Q B -0.2952
477 V B 0.0000
478 S B -0.5695
479 V B 0.0000
480 E B -1.0569
481 I B 0.0000
482 E B -1.2200
483 W B 0.0000
484 E B -1.8169
485 L B 0.0000
486 Q B -2.1959
487 K B -2.7472
488 E B -2.3646
489 N B -2.3023
490 S B -1.3582
491 K B -0.7163
492 R B -0.0835
493 W B 0.8248
494 N B 0.0511
495 P B -0.3070
496 E B -0.3101
497 I B 0.0761
498 Q B -0.5748
499 Y B 0.0000
500 T B -0.4658
501 S B -0.9004
502 N B -1.3450
503 Y B -0.3868
504 N B -1.9294
505 K B -1.8146
506 S B -0.4632
507 V B 1.0827
508 N B 0.3147
509 V B 0.9351
510 D B -0.2409
511 F B 0.0206
512 T B 0.7480
513 V B 0.8709
514 D B -0.1302
515 T B -0.6248
516 N B -1.1729
517 G B -0.4396
518 V B 0.4923
519 Y B 0.5305
520 S B -0.3324
521 E B -0.8532
522 P B -0.9656
523 R B -0.9536
524 P B -0.5719
525 I B 0.0000
526 G B -0.2276
527 T B 0.0000
528 R B 0.0000
529 Y B 0.1168
530 L B 0.0000
531 T B 0.0000
532 R B -0.5582
533 N B 0.0000
534 L B 0.0000
16 A C -1.2739
17 D C -2.2554
18 G C -1.0575
19 V C 0.2535
20 G C -0.7644
21 N C -1.8367
22 S C -1.5522
23 S C 0.0000
24 G C -1.3602
25 N C -1.0797
26 W C -0.0147
27 H C -0.5807
28 C C -0.3802
29 D C -0.9618
30 S C -0.6897
31 Q C -0.8057
32 W C -0.5520
33 L C -0.1661
34 G C -1.4427
35 D C -2.6828
36 R C -2.1669
37 V C 0.0000
38 I C -0.4404
39 T C 0.0000
40 T C 0.0000
41 S C 0.0000
42 T C 0.0000
43 R C 0.0000
44 T C 0.6233
45 W C 0.0000
46 A C 0.6985
47 L C 0.0000
48 P C 0.0833
49 T C -0.3068
50 Y C -0.3268
51 N C -0.9895
52 N C -1.2629
53 H C -0.5913
54 L C -0.4237
55 Y C -0.5701
56 K C -1.5741
57 Q C -1.4764
58 I C -0.7432
59 S C -0.8896
60 S C 0.0000
61 Q C -1.6570
62 S C -1.0833
63 G C -1.1285
64 A C -1.3927
65 S C -1.3870
66 N C -1.7801
67 D C -1.1788
68 N C -1.3647
69 H C -1.4959
70 Y C 0.0000
71 F C 0.0000
72 G C 0.0000
73 Y C -0.4703
74 S C 0.0000
75 T C 0.0000
76 P C 0.0000
77 W C 0.0000
78 G C 0.0000
79 Y C 0.0000
80 F C 0.0000
81 D C 0.0000
82 F C 0.0000
83 N C 0.0000
84 R C -0.2251
85 F C 0.0000
86 H C 0.0000
87 C C 0.0000
88 H C 0.0000
89 F C 0.0000
90 S C -0.9744
91 P C -1.4579
92 R C -2.5745
93 D C -2.0541
94 W C 0.0000
95 Q C -2.2924
96 R C -2.5863
97 L C 0.0000
98 I C 0.0000
99 N C -1.2832
100 N C -2.0815
101 N C 0.0000
102 W C -0.8868
103 G C 0.0000
104 F C 0.0000
105 R C -0.9980
106 P C 0.0000
107 K C -1.7829
108 K C -1.6397
109 L C 0.0000
110 S C -0.8721
111 F C 0.0000
112 K C -1.2637
113 L C 0.0000
114 F C 0.0000
115 N C -1.1568
116 I C 0.0000
117 Q C -0.9061
118 V C 0.0000
119 K C -0.4062
120 E C 0.0751
121 V C 0.1791
122 T C -0.7524
123 Q C -2.1923
124 N C -2.8958
125 D C -2.9450
126 G C -2.1101
127 T C -1.5487
128 T C -0.8657
129 T C 0.0410
130 I C 1.0010
131 A C 0.0789
132 N C -1.0205
133 N C -0.5347
134 L C 0.2936
135 T C -0.0716
136 S C 0.0000
137 T C -0.4222
138 V C 0.0000
139 Q C -0.4719
140 V C 0.0000
141 F C 0.0000
142 T C -0.4681
143 D C 0.0000
144 S C -1.2041
145 E C -2.2417
146 Y C 0.0000
147 Q C 0.0000
148 L C 0.0000
149 P C 0.0000
150 Y C 0.0000
151 V C 0.0000
152 L C 0.0000
153 G C -0.0654
154 S C 0.0000
155 A C 0.0000
156 H C 0.0000
157 Q C -0.5884
158 G C -0.1412
159 C C -0.0334
160 L C 0.0000
161 P C 0.0000
162 P C 0.2146
163 F C 1.0961
164 P C 0.4603
165 A C 0.3697
166 D C 0.5962
167 V C 1.7765
168 F C 0.0000
169 M C 1.3788
170 V C 0.0000
171 P C 0.0000
172 Q C 0.1236
173 Y C 0.0000
174 G C 0.0000
175 Y C 0.0000
176 L C 0.0000
177 T C 0.0000
178 L C 0.0000
179 N C 0.0000
180 N C -1.2294
181 G C -1.1436
182 S C -1.2810
183 Q C -1.2509
184 A C -0.5724
185 V C -0.1446
186 G C -0.2050
187 R C 0.0000
188 S C 0.0000
189 S C 0.0000
190 F C 0.2254
191 Y C 0.0000
192 C C 0.3062
193 L C 0.0000
194 E C -0.5831
195 Y C 0.7443
196 F C 0.0000
197 P C -0.3700
198 S C -0.5704
199 Q C -1.0330
200 M C -0.0974
201 L C 0.0000
202 R C -1.3934
203 T C -1.1833
204 G C 0.0000
205 N C -1.6134
206 N C -1.8858
207 F C -1.0629
208 Q C -1.4538
209 F C -0.4881
210 S C -0.6619
211 Y C -0.4368
212 T C -1.1162
213 F C 0.0000
214 E C -2.0285
215 D C -2.1581
216 V C 0.0000
217 P C -0.6304
218 F C -0.2424
219 H C 0.0000
220 S C 0.0000
221 S C 0.0000
222 Y C -0.0187
223 A C 0.0000
224 H C 0.0000
225 S C 0.0000
226 Q C 0.0000
227 S C 0.0000
228 L C 0.0000
229 D C 0.0000
230 R C 0.0000
231 L C 0.2076
232 M C 0.0000
233 N C 0.0000
234 P C 0.0000
235 L C 0.4335
236 I C -0.0572
237 D C -0.8710
238 Q C 0.0000
239 Y C 0.0000
240 L C 0.0000
241 Y C 0.0000
242 Y C 0.0000
243 L C 0.0000
244 N C -0.9070
245 R C -1.3784
246 T C 0.0000
247 Q C -1.7635
248 G C 0.0000
249 T C -0.9205
250 T C -0.7065
251 S C -0.6977
252 G C -0.7953
253 T C -0.6793
254 T C -0.9016
255 N C -1.8552
256 Q C -1.9422
257 S C 0.0000
258 R C -1.8948
259 L C 0.0000
260 L C -1.1046
261 F C 0.0000
262 S C 0.0000
263 Q C -0.5566
264 A C 0.0000
265 G C 0.0000
266 P C -0.7684
267 Q C -1.5277
268 S C -0.7810
269 M C 0.0000
270 S C 0.0000
271 L C -0.0530
272 Q C 0.0000
273 A C 0.0000
274 R C 0.0000
275 N C 0.0000
276 W C 0.0000
277 L C 0.0000
278 P C 0.0000
279 G C 0.0000
280 P C 0.0000
281 C C 0.0000
282 Y C 0.0000
283 R C 0.0000
284 Q C 0.0000
285 Q C 0.0000
286 R C -0.1336
287 L C 0.0000
288 S C 0.0000
289 K C -1.8348
290 T C -1.2692
291 A C -1.5500
292 N C -2.1716
293 D C -1.8900
294 N C 0.0000
295 N C -1.8443
296 N C -2.5321
297 S C -1.6198
298 N C -1.6905
299 F C 0.0000
300 P C -0.3901
301 W C -0.0028
302 T C -0.0659
303 A C 0.0000
304 A C 0.0000
305 S C 0.0000
306 K C 0.0000
307 Y C 0.0000
308 H C 0.0000
309 L C 0.0000
310 N C 0.0000
311 G C -0.6158
312 R C 0.0000
313 D C -0.5750
314 S C 0.0000
315 L C 0.0000
316 V C 0.0000
317 N C 0.0000
318 P C 0.0000
319 G C 0.0000
320 P C 0.0000
321 A C -0.0978
322 M C 0.0000
323 A C 0.0000
324 S C 0.0000
325 H C 0.0000
326 K C -1.5871
327 D C -2.0532
328 D C -2.9976
329 E C -2.7295
330 E C -3.4200
331 K C -2.7010
332 F C 0.0000
333 F C 0.0000
334 P C 0.0000
335 M C 0.0000
336 H C 0.0000
337 G C 0.0000
338 N C 0.0000
339 L C 0.0000
340 I C 0.0000
341 F C 0.0000
342 G C -1.3877
343 K C -2.3697
344 E C -2.0865
345 G C -1.3685
346 T C -1.5071
347 T C -0.8180
348 A C -0.4518
349 S C -0.6375
350 N C -1.0112
351 A C 0.0000
352 E C -1.3996
353 L C -1.2374
354 D C -2.2274
355 N C -2.0102
356 V C 0.0000
357 M C 0.0000
358 I C -0.2686
359 T C 0.0000
360 D C -0.9806
361 E C 0.0000
362 E C -1.0474
363 E C -0.5372
364 I C 0.0000
365 R C -0.5167
366 T C 0.0000
367 T C 0.0000
368 N C 0.0000
369 P C 0.0000
370 V C 0.0000
371 A C 0.0000
372 T C 0.0000
373 E C 0.0000
374 Q C -0.3845
375 Y C 0.0000
376 G C 0.0000
377 T C -0.5495
378 V C 0.0000
379 A C 0.0000
380 N C -1.0475
381 N C -0.5169
382 L C 0.1557
383 Q C 0.0000
384 S C -1.1139
385 S C -1.7365
386 N C -1.6882
387 T C -0.8230
388 A C -0.5221
389 P C -0.3211
390 T C -0.4618
391 T C -0.8574
392 R C -1.3536
393 T C -0.7962
394 V C 0.0000
395 N C 0.0000
396 D C -0.4256
397 Q C 0.0000
398 G C 0.0000
399 A C 0.0000
400 L C 0.0000
401 P C 0.0000
402 G C 0.0000
403 M C 0.0000
404 V C 0.0000
405 W C 0.0000
406 Q C 0.0000
407 D C -0.4333
408 R C 0.0000
409 D C 0.0000
410 V C 0.0000
411 Y C 0.0000
412 L C 0.0000
413 Q C 0.0000
414 G C 0.0000
415 P C 0.0000
416 I C 0.0000
417 W C 0.0000
418 A C 0.0000
419 K C 0.0000
420 I C 0.0000
421 P C 0.0000
422 H C -0.7278
423 T C -0.5195
424 D C -0.7297
425 G C 0.0000
426 H C -0.7204
427 F C 0.0000
428 H C -0.5049
429 P C -0.4728
430 S C -0.2944
431 P C 0.0000
432 L C 0.0000
433 M C 0.0000
434 G C 0.0000
435 G C -0.1549
436 F C 0.0000
437 G C -0.6481
438 L C 0.0000
439 K C -2.0293
440 H C -2.0037
441 P C 0.0000
442 P C 0.0000
443 P C 0.0000
444 Q C 0.0000
445 I C 0.0000
446 M C 0.0000
447 I C 0.0000
448 K C 0.0000
449 N C 0.0000
450 T C 0.1729
451 P C 0.1127
452 V C 0.4462
453 P C 0.1221
454 A C -0.2827
455 N C -1.3467
456 P C -0.6607
457 P C -0.3510
458 T C -0.0145
459 T C 0.6700
460 F C 1.6589
461 S C 0.3760
462 P C -0.1738
463 A C -0.4895
464 K C -1.3764
465 F C -0.0619
466 A C -0.1673
467 S C -0.2535
468 F C 0.3183
469 I C 0.6016
470 T C 0.1767
471 Q C 0.0000
472 Y C 0.3689
473 S C 0.0000
474 T C 0.0625
475 G C 0.0000
476 Q C -0.3305
477 V C 0.0000
478 S C -0.6169
479 V C 0.0000
480 E C -0.9806
481 I C 0.0000
482 E C 0.0000
483 W C 0.0000
484 E C -1.6999
485 L C 0.0000
486 Q C -2.2000
487 K C -2.6332
488 E C -2.2650
489 N C -2.4517
490 S C -1.2151
491 K C -0.5105
492 R C -0.0604
493 W C 0.9068
494 N C 0.0220
495 P C -0.3113
496 E C -0.3235
497 I C 0.0522
498 Q C -0.5708
499 Y C 0.0000
500 T C -0.4862
501 S C -0.8856
502 N C -1.3151
503 Y C -0.3873
504 N C -1.7507
505 K C -1.8052
506 S C -0.4187
507 V C 1.1264
508 N C 0.4090
509 V C 0.9215
510 D C -0.0527
511 F C 0.0772
512 T C 0.8060
513 V C 0.9101
514 D C -0.0995
515 T C -0.6198
516 N C -1.1813
517 G C -0.4498
518 V C 0.4378
519 Y C 0.5181
520 S C -0.3423
521 E C -0.8541
522 P C -0.9814
523 R C -1.0733
524 P C -0.6283
525 I C 0.0000
526 G C -0.2330
527 T C 0.0000
528 R C 0.0000
529 Y C 0.1372
530 L C 0.0000
531 T C 0.0000
532 R C -0.5817
533 N C 0.0000
534 L C 0.0000
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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 -0.2019 4.9549 View CSV PDB
4.5 -0.2308 4.9549 View CSV PDB
5.0 -0.2649 4.9549 View CSV PDB
5.5 -0.2992 4.9549 View CSV PDB
6.0 -0.3287 4.9549 View CSV PDB
6.5 -0.3489 4.9549 View CSV PDB
7.0 -0.3595 4.9549 View CSV PDB
7.5 -0.3637 4.9549 View CSV PDB
8.0 -0.364 4.9549 View CSV PDB
8.5 -0.3603 4.9549 View CSV PDB
9.0 -0.3516 4.9549 View CSV PDB