Project name: AAV1_3mer_M3

Status: done

Started: 2026-10-21 17:44:28
Settings
Chain sequence(s) DGVGNASGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISSASTGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTTNDGVTTIANNLTSTVQVFSDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFTFSYTFEEVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQNQSGSAQNKDLLFSRGSPAGMSVQPKNWLPGPCYRQQRVSKTKTDNNNSNFTWTGASKYNLNGRESIINPGTAMASHKDDEDKFFPMSGVMIFGKESAGASNTALDNVMITDEEEIKATNPVATERFGTVAVNFQSSSTDPATGDVHAMGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKNPPPQILIKNTPVPANPPAEFSATKFASFITQYSTGQVSVEIEWELQKENSKRWNPEVQYTSNYAKSANVDFTVDNNGLYTEPRPIGTRYLTRPLDGVGNASGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISSASTGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTTNDGVTTIANNLTSTVQVFSDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFTFSYTFEEVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQNQSGSAQNKDLLFSRGSPAGMSVQPKNWLPGPCYRQQRVSKTKTDNNNSNFTWTGASKYNLNGRESIINPGTAMASHKDDEDKFFPMSGVMIFGKESAGASNTALDNVMITDEEEIKATNPVATERFGTVAVNFQSSSTDPATGDVHAMGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKNPPPQILIKNTPVPANPPAEFSATKFASFITQYSTGQVSVEIEWELQKENSKRWNPEVQYTSNYAKSANVDFTVDNNGLYTEPRPIGTRYLTRPLDGVGNASGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISSASTGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTTNDGVTTIANNLTSTVQVFSDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFTFSYTFEEVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQNQSGSAQNKDLLFSRGSPAGMSVQPKNWLPGPCYRQQRVSKTKTDNNNSNFTWTGASKYNLNGRESIINPGTAMASHKDDEDKFFPMSGVMIFGKESAGASNTALDNVMITDEEEIKATNPVATERFGTVAVNFQSSSTDPATGDVHAMGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKNPPPQILIKNTPVPANPPAEFSATKFASFITQYSTGQVSVEIEWELQKENSKRWNPEVQYTSNYAKSANVDFTVDNNGLYTEPRPIGTRYLTRPL 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.  (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7072a4683100ff/tmp/folded.pdb                 (00:06:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:58)
Show buried residues

Minimal score value
-3.4068
Maximal score value
1.7912
Average score
-0.435
Total score value
-675.96

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
17 D A -2.1633
18 G A -1.0722
19 V A 0.4502
20 G A -0.5348
21 N A -1.5096
22 A A -1.1557
23 S A -1.2657
24 G A -1.0593
25 N A -1.0936
26 W A -0.2587
27 H A -1.1545
28 C A -0.9217
29 D A -1.7506
30 S A -0.7990
31 T A -0.0888
32 W A 0.1066
33 L A 0.3004
34 G A -1.0775
35 D A -2.1977
36 R A -1.0773
37 V A 0.0000
38 I A -0.2109
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 0.4032
45 W A 0.0000
46 A A 0.6930
47 L A 0.0000
48 P A 0.0984
49 T A -0.1962
50 Y A -0.1214
51 N A -0.5458
52 N A -0.9310
53 H A -0.2037
54 L A 0.3440
55 Y A -0.0769
56 K A -1.0288
57 Q A -1.1966
58 I A -0.3201
59 S A -0.3961
60 S A 0.0000
61 A A -0.3613
62 S A -0.3209
63 T A -0.4388
64 G A -0.7715
65 A A -0.7983
66 S A -1.0931
67 N A -1.7475
68 D A -1.1675
69 N A -0.9045
70 H A -0.9760
71 Y A -0.3191
72 F A -0.1931
73 G A 0.0000
74 Y A -0.2998
75 S A 0.0000
76 T A 0.0000
77 P A 0.0000
78 W A 0.0000
79 G A 0.0000
80 Y A 0.0000
81 F A 0.0000
82 D A 0.0000
83 F A 0.0000
84 N A 0.0000
85 R A -0.2290
86 F A 0.0000
87 H A 0.0000
88 C A 0.0000
89 H A 0.0000
90 F A 0.0000
91 S A -1.0446
92 P A -1.4102
93 R A -2.4893
94 D A -1.7596
95 W A 0.0000
96 Q A -2.0355
97 R A -2.3457
98 L A 0.0000
99 I A 0.0000
100 N A 0.0000
101 N A -1.6902
102 N A 0.0000
103 W A -0.8485
104 G A 0.0000
105 F A 0.0000
106 R A -0.8410
107 P A 0.0000
108 K A -1.9341
109 R A -2.4638
110 L A 0.0000
111 N A -1.4442
112 F A 0.0000
113 K A -0.7524
114 L A 0.0000
115 F A 0.0000
116 N A -1.0487
117 I A 0.0000
118 Q A -1.0127
119 V A 0.0000
120 K A -0.4557
121 E A -0.1194
122 V A 0.4520
123 T A 0.2973
124 T A -0.4265
125 N A -1.7416
126 D A -2.0979
127 G A -0.9397
128 V A 0.4916
129 T A 0.5076
130 T A 0.8796
131 I A 1.3651
132 A A 0.1327
133 N A -1.0472
134 N A -0.6239
135 L A 0.2227
136 T A -0.0361
137 S A 0.0000
138 T A -0.5679
139 V A 0.0000
140 Q A -0.5380
141 V A 0.0000
142 F A 0.0000
143 S A -0.4879
144 D A 0.0000
145 S A -1.2451
146 E A -2.2671
147 Y A 0.0000
148 Q A -1.0276
149 L A 0.0000
150 P A 0.0000
151 Y A 0.0000
152 V A 0.0000
153 L A 0.0000
154 G A -0.1024
155 S A -0.1667
156 A A 0.0000
157 H A 0.0000
158 Q A -0.6450
159 G A -0.1411
160 C A -0.0319
161 L A 0.0000
162 P A 0.0875
163 P A -0.0398
164 F A 0.6430
165 P A 0.0379
166 A A -0.2073
167 D A -0.6600
168 V A 1.1872
169 F A 0.0000
170 M A 1.3868
171 I A 0.0000
172 P A 0.0000
173 Q A 0.1539
174 Y A 0.0000
175 G A 0.0000
176 Y A 0.0000
177 L A 0.0000
178 T A 0.0000
179 L A 0.0000
180 N A 0.0000
181 N A -1.2011
182 G A -1.0659
183 S A -0.9308
184 Q A -1.1964
185 A A -0.5267
186 V A -0.1549
187 G A -0.3440
188 R A -0.3179
189 S A 0.0000
190 S A 0.0000
191 F A 0.3718
192 Y A 0.0000
193 C A 0.3612
194 L A 0.0000
195 E A -0.8321
196 Y A 0.7291
197 F A 0.0000
198 P A -0.4426
199 S A -0.6599
200 Q A -1.0075
201 M A -0.2727
202 L A 0.0000
203 R A -1.5584
204 T A -1.3312
205 G A -1.5399
206 N A -1.9521
207 N A -1.3407
208 F A -0.4709
209 T A -0.3388
210 F A -0.1270
211 S A -0.7850
212 Y A -0.8886
213 T A -1.4874
214 F A 0.0000
215 E A -2.0889
216 E A -2.1234
217 V A 0.0000
218 P A -0.5532
219 F A -0.0571
220 H A 0.0000
221 S A 0.0000
222 S A 0.0000
223 Y A -0.0475
224 A A 0.0000
225 H A 0.0000
226 S A 0.0000
227 Q A 0.0000
228 S A 0.0000
229 L A 0.0000
230 D A 0.0000
231 R A 0.0000
232 L A 0.1764
233 M A 0.0000
234 N A 0.0000
235 P A 0.0000
236 L A 0.4860
237 I A 0.0524
238 D A -0.5612
239 Q A 0.0000
240 Y A 0.0000
241 L A 0.0000
242 Y A 0.0000
243 Y A -0.0334
244 L A 0.0000
245 N A -0.5664
246 R A -1.0549
247 T A 0.0000
248 Q A -2.3436
249 N A -2.4611
250 Q A -2.2921
251 S A -1.5243
252 G A -1.4382
253 S A -1.1001
254 A A -1.4535
255 Q A -2.7496
256 N A -2.9681
257 K A -2.4747
258 D A -1.8516
259 L A 0.0000
260 L A -0.6682
261 F A 0.0000
262 S A 0.0000
263 R A -0.6157
264 G A 0.0000
265 S A -0.2636
266 P A -0.0533
267 A A -0.1257
268 G A -0.1822
269 M A 0.0000
270 S A 0.0000
271 V A 0.0643
272 Q A 0.0000
273 P A 0.0000
274 K A -0.1291
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 -0.1391
287 V A 0.0000
288 S A 0.0000
289 K A -1.4419
290 T A -1.0969
291 K A -1.5949
292 T A -1.2099
293 D A -1.2582
294 N A 0.0000
295 N A 0.0000
296 N A -2.4906
297 S A -1.8386
298 N A -1.5462
299 F A 0.0000
300 T A 0.0000
301 W A 0.1511
302 T A -0.0013
303 G A 0.0000
304 A A 0.0000
305 S A 0.0000
306 K A 0.0000
307 Y A 0.0000
308 N A 0.0000
309 L A 0.0000
310 N A -0.6699
311 G A -0.7617
312 R A 0.0000
313 E A -0.5354
314 S A 0.0000
315 I A 0.0000
316 I A 0.0000
317 N A 0.0000
318 P A 0.0000
319 G A 0.0000
320 T A 0.0000
321 A A -0.0737
322 M A 0.0000
323 A A 0.0000
324 S A 0.0000
325 H A 0.0000
326 K A -1.9128
327 D A -2.2064
328 D A -2.9436
329 E A -2.6510
330 D A -3.3593
331 K A -2.4181
332 F A -1.5232
333 F A 0.0000
334 P A 0.0000
335 M A 0.0000
336 S A 0.0000
337 G A 0.0000
338 V A 0.0000
339 M A 0.0000
340 I A 0.0000
341 F A 0.0000
342 G A -1.3718
343 K A -2.2986
344 E A -2.3042
345 S A -1.7103
346 A A 0.0000
347 G A -0.9176
348 A A -0.5135
349 S A -0.5419
350 N A -0.7240
351 T A 0.0000
352 A A -0.6660
353 L A -0.8513
354 D A -1.9204
355 N A -1.7620
356 V A 0.0000
357 M A 0.0000
358 I A -0.2336
359 T A 0.0000
360 D A -1.3915
361 E A 0.0000
362 E A -1.5813
363 E A -0.8570
364 I A 0.0000
365 K A -0.6809
366 A 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 -0.8195
374 R A -0.9560
375 F A 0.0000
376 G A 0.0000
377 T A 0.0000
378 V A 0.0000
379 A A 0.0000
380 V A -0.0942
381 N A -0.1823
382 F A 0.1187
383 Q A 0.0000
384 S A -1.0151
385 S A -1.2788
386 S A -0.9736
387 T A -1.1285
388 D A -2.0301
389 P A -0.9245
390 A A -0.3377
391 T A -0.3159
392 G A -0.7762
393 D A -1.5849
394 V A 0.0000
395 H A -0.6703
396 A A -0.2480
397 M 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 -0.4426
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 -0.7792
423 T A -0.5102
424 D A -0.6582
425 G A 0.0000
426 H A -0.7120
427 F A 0.0000
428 H A -0.4992
429 P A -0.5167
430 S A -0.3534
431 P A 0.0000
432 L A 0.0000
433 M A 0.0000
434 G A 0.0000
435 G A -0.1334
436 F A 0.0000
437 G A -0.6838
438 L A 0.0000
439 K A -2.1867
440 N A -2.1243
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 L A 0.0000
447 I A 0.0000
448 K A 0.0000
449 N A 0.0000
450 T A 0.1535
451 P A 0.0138
452 V A 0.3343
453 P A 0.0586
454 A A -0.3285
455 N A -1.3309
456 P A -0.9139
457 P A -0.8400
458 A A -0.7492
459 E A -1.0118
460 F A 0.8914
461 S A 0.0388
462 A A 0.0367
463 T A -0.5175
464 K A -1.4659
465 F A -0.3037
466 A A -0.2460
467 S A -0.3500
468 F A 0.2049
469 I A 0.4251
470 T A 0.0985
471 Q A 0.0000
472 Y A 0.2968
473 S A 0.0000
474 T A 0.0425
475 G A 0.0000
476 Q A -0.2560
477 V A 0.0000
478 S A -0.5986
479 V A 0.0000
480 E A -1.3553
481 I A 0.0000
482 E A -1.1830
483 W A 0.0000
484 E A -1.3159
485 L A 0.0000
486 Q A -1.8591
487 K A -2.4497
488 E A -2.2270
489 N A -2.3398
490 S A -1.3070
491 K A -0.4035
492 R A 0.0000
493 W A 1.1427
494 N A 0.0653
495 P A -0.3145
496 E A -0.3539
497 V A -0.0267
498 Q A -0.6510
499 Y A -0.5065
500 T A -0.4036
501 S A -0.6926
502 N A -0.8871
503 Y A 0.2932
504 A A -0.5795
505 K A -1.6197
506 S A -1.0921
507 A A -0.7906
508 N A -0.9885
509 V A 0.4619
510 D A -0.4925
511 F A -0.1123
512 T A 0.4986
513 V A 0.4836
514 D A -1.0378
515 N A -2.0603
516 N A -1.8267
517 G A -1.0559
518 L A -0.1498
519 Y A 0.0182
520 T A -0.2613
521 E A -0.9173
522 P A -0.8714
523 R A -1.0199
524 P A -0.6126
525 I A 0.0000
526 G A -0.2743
527 T A 0.0000
528 R A 0.0000
529 Y A 0.0095
530 L A 0.0000
531 T A 0.0000
532 R A -0.5543
533 P A 0.0000
534 L A 0.0000
17 D B -2.1509
18 G B -1.0647
19 V B 0.4548
20 G B -0.5331
21 N B -1.5027
22 A B -1.1563
23 S B -1.2910
24 G B -1.0958
25 N B -1.1179
26 W B -0.3007
27 H B -1.2008
28 C B -1.0194
29 D B -1.8086
30 S B -0.8246
31 T B -0.0803
32 W B 0.0996
33 L B 0.3469
34 G B -1.0467
35 D B -2.1749
36 R B -1.0867
37 V B 0.0000
38 I B -0.2197
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 0.6319
45 W B 0.0000
46 A B 0.7054
47 L B 0.0000
48 P B 0.0976
49 T B -0.2375
50 Y B -0.2236
51 N B -0.6913
52 N B -1.0907
53 H B -0.3374
54 L B 0.1087
55 Y B -0.2098
56 K B -1.1498
57 Q B -1.2773
58 I B -0.3799
59 S B -0.4752
60 S B 0.0000
61 A B -0.3809
62 S B -0.3169
63 T B -0.4365
64 G B -0.7692
65 A B -0.7960
66 S B -1.0930
67 N B -1.7588
68 D B -1.1961
69 N B -0.9078
70 H B -1.0174
71 Y B -0.3782
72 F B 0.0000
73 G B 0.0000
74 Y B -0.3705
75 S B 0.0000
76 T B 0.0000
77 P B 0.0000
78 W B 0.0000
79 G B 0.0000
80 Y B 0.0000
81 F B 0.0000
82 D B 0.0000
83 F B 0.0000
84 N B 0.0000
85 R B -0.2285
86 F B 0.0000
87 H B 0.0000
88 C B 0.0000
89 H B 0.0000
90 F B 0.0000
91 S B -1.0730
92 P B -1.4188
93 R B -2.4666
94 D B -1.7816
95 W B 0.0000
96 Q B -1.9112
97 R B -2.5166
98 L B 0.0000
99 I B 0.0000
100 N B -1.2463
101 N B -1.8850
102 N B 0.0000
103 W B -0.9034
104 G B 0.0000
105 F B 0.0000
106 R B -0.9052
107 P B 0.0000
108 K B -2.0987
109 R B -2.3979
110 L B 0.0000
111 N B -1.2176
112 F B 0.0000
113 K B -0.8147
114 L B 0.0000
115 F B 0.0000
116 N B -1.0731
117 I B 0.0000
118 Q B -1.0072
119 V B 0.0000
120 K B -0.4308
121 E B -0.0950
122 V B 0.5007
123 T B 0.3370
124 T B -0.3983
125 N B -1.7299
126 D B -2.0945
127 G B -0.9320
128 V B 0.5008
129 T B 0.5416
130 T B 0.9234
131 I B 1.4399
132 A B 0.1646
133 N B -1.0434
134 N B -0.6259
135 L B 0.1983
136 T B -0.0484
137 S B 0.0000
138 T B -0.5567
139 V B 0.0000
140 Q B -0.5065
141 V B 0.0000
142 F B 0.0000
143 S B -0.4722
144 D B 0.0000
145 S B -1.2020
146 E B -2.2670
147 Y B -1.3526
148 Q B -1.0836
149 L B 0.0000
150 P B 0.0000
151 Y B 0.0000
152 V B 0.0000
153 L B 0.0000
154 G B -0.1026
155 S B -0.1257
156 A B 0.0000
157 H B 0.0000
158 Q B -0.4552
159 G B -0.0500
160 C B 0.0078
161 L B 0.0000
162 P B 0.0000
163 P B 0.2272
164 F B 1.1129
165 P B 0.4491
166 A B 0.4272
167 D B 0.5817
168 V B 1.7912
169 F B 0.0000
170 M B 1.3890
171 I B 0.0000
172 P B 0.0000
173 Q B 0.1303
174 Y B 0.0000
175 G B 0.0000
176 Y B 0.0000
177 L B 0.0000
178 T B 0.0000
179 L B 0.0580
180 N B 0.0000
181 N B -1.1536
182 G B -1.0937
183 S B -0.9825
184 Q B -1.1504
185 A B -0.3695
186 V B 0.2004
187 G B -0.1432
188 R B -0.1370
189 S B 0.0000
190 S B 0.0000
191 F B 0.4052
192 Y B 0.0000
193 C B 0.4348
194 L B 0.0000
195 E B -0.6264
196 Y B 0.8252
197 F B 0.0000
198 P B -0.4047
199 S B -0.6250
200 Q B -1.0353
201 M B -0.2817
202 L B 0.0000
203 R B -1.5389
204 T B -1.3205
205 G B -1.5208
206 N B -1.9456
207 N B -1.4480
208 F B 0.0000
209 T B -0.4195
210 F B -0.1268
211 S B -0.6873
212 Y B -0.7366
213 T B -1.4777
214 F B 0.0000
215 E B -2.1319
216 E B -2.2092
217 V B 0.0000
218 P B -0.5674
219 F B -0.0702
220 H B 0.0000
221 S B 0.0000
222 S B 0.0000
223 Y B -0.0535
224 A B 0.0000
225 H B 0.0000
226 S B 0.0000
227 Q B 0.0000
228 S B 0.0000
229 L B 0.0000
230 D B 0.0000
231 R B 0.0000
232 L B 0.1770
233 M B 0.0000
234 N B 0.0000
235 P B 0.0000
236 L B 0.4721
237 I B 0.0462
238 D B -0.5620
239 Q B 0.0000
240 Y B 0.0000
241 L B 0.0000
242 Y B 0.0000
243 Y B -0.0359
244 L B 0.0000
245 N B -0.5693
246 R B -1.0456
247 T B 0.0000
248 Q B -2.2899
249 N B -2.3651
250 Q B -2.2688
251 S B -1.5464
252 G B -1.3532
253 S B -1.0403
254 A B -1.4429
255 Q B -2.6935
256 N B -2.9059
257 K B -2.4048
258 D B -1.7969
259 L B 0.0000
260 L B -0.6540
261 F B 0.0000
262 S B 0.0000
263 R B -0.6152
264 G B 0.0000
265 S B -0.2657
266 P B -0.0570
267 A B -0.1260
268 G B -0.1831
269 M B 0.0000
270 S B 0.0000
271 V B 0.0590
272 Q B 0.0000
273 P B 0.0000
274 K B -0.1321
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 -0.1261
287 V B 0.0000
288 S B 0.0000
289 K B -1.5407
290 T B -1.2232
291 K B -1.8621
292 T B -1.3487
293 D B -1.3603
294 N B 0.0000
295 N B 0.0000
296 N B -2.5307
297 S B -1.8548
298 N B -1.5824
299 F B 0.0000
300 T B 0.0000
301 W B 0.1388
302 T B -0.0098
303 G B 0.0000
304 A B 0.0000
305 S B 0.0000
306 K B 0.0000
307 Y B 0.0000
308 N B -0.5081
309 L B 0.0000
310 N B -0.8690
311 G B -0.9402
312 R B 0.0000
313 E B -0.6148
314 S B 0.0000
315 I B 0.0000
316 I B 0.0000
317 N B 0.0000
318 P B 0.0000
319 G B 0.0000
320 T B 0.0000
321 A B -0.0734
322 M B 0.0000
323 A B 0.0000
324 S B 0.0000
325 H B 0.0000
326 K B -1.9935
327 D B -2.2436
328 D B -2.8998
329 E B -2.5484
330 D B -3.2884
331 K B -2.2854
332 F B -1.4402
333 F B 0.0000
334 P B 0.0000
335 M B 0.0000
336 S B 0.0000
337 G B 0.0000
338 V B 0.0000
339 M B 0.0000
340 I B 0.0000
341 F B 0.0000
342 G B -1.3705
343 K B -2.3118
344 E B -2.3242
345 S B -1.7089
346 A B 0.0000
347 G B -0.9216
348 A B -0.4920
349 S B -0.5496
350 N B -0.7286
351 T B 0.0000
352 A B -0.6427
353 L B -0.8245
354 D B -1.8999
355 N B -1.7444
356 V B 0.0000
357 M B 0.0000
358 I B -0.2520
359 T B 0.0000
360 D B -1.4311
361 E B 0.0000
362 E B -1.6905
363 E B -0.9189
364 I B 0.0000
365 K B -0.7309
366 A 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 -0.8271
374 R B -0.9489
375 F B 0.0000
376 G B 0.0000
377 T B 0.0000
378 V B 0.0000
379 A B 0.0000
380 V B -0.0062
381 N B -0.0923
382 F B 0.2795
383 Q B 0.0000
384 S B -0.9236
385 S B -1.2084
386 S B -0.9347
387 T B -1.0789
388 D B -1.9804
389 P B -0.8659
390 A B -0.3198
391 T B -0.3177
392 G B -0.7796
393 D B -1.5787
394 V B 0.0000
395 H B -0.6610
396 A B -0.2413
397 M 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 -0.6578
423 T B -0.5031
424 D B -0.6966
425 G B 0.0000
426 H B -0.6278
427 F B 0.0000
428 H B -0.4717
429 P B -0.4304
430 S B -0.3338
431 P B 0.0000
432 L B 0.0000
433 M B 0.0000
434 G B 0.0000
435 G B -0.1322
436 F B 0.0000
437 G B -0.5917
438 L B 0.0000
439 K B -1.7369
440 N B -1.8830
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 L B 0.0000
447 I B 0.0000
448 K B 0.0000
449 N B 0.0000
450 T B 0.1641
451 P B 0.0201
452 V B 0.3295
453 P B 0.0524
454 A B -0.3336
455 N B -1.3346
456 P B -0.9140
457 P B -0.8412
458 A B -0.7507
459 E B -1.0149
460 F B 0.8917
461 S B 0.0361
462 A B 0.0361
463 T B -0.5185
464 K B -1.4641
465 F B -0.2941
466 A B -0.2633
467 S B -0.3429
468 F B 0.2150
469 I B 0.5499
470 T B 0.1102
471 Q B 0.0000
472 Y B 0.3575
473 S B 0.0000
474 T B 0.0481
475 G B 0.0000
476 Q B -0.3065
477 V B 0.0000
478 S B -0.6014
479 V B 0.0000
480 E B -1.2734
481 I B 0.0000
482 E B -1.1637
483 W B 0.0000
484 E B -1.3599
485 L B 0.0000
486 Q B -1.8881
487 K B -2.4916
488 E B -2.3445
489 N B -2.3853
490 S B -1.3112
491 K B -0.4005
492 R B 0.0000
493 W B 1.1552
494 N B 0.0700
495 P B -0.3297
496 E B -0.4217
497 V B -0.1326
498 Q B -0.7057
499 Y B -0.5086
500 T B -0.3517
501 S B -0.6317
502 N B -0.8854
503 Y B 0.3015
504 A B -0.5771
505 K B -1.6198
506 S B -1.1049
507 A B -0.8071
508 N B -1.0053
509 V B 0.4377
510 D B -0.5541
511 F B -0.0617
512 T B 0.5227
513 V B 0.4877
514 D B -1.1126
515 N B -2.1044
516 N B -1.8844
517 G B -1.0046
518 L B -0.1500
519 Y B 0.2138
520 T B -0.2696
521 E B -0.9434
522 P B -0.9043
523 R B -1.0916
524 P B -0.6503
525 I B 0.0000
526 G B -0.2512
527 T B 0.0000
528 R B 0.0000
529 Y B -0.0748
530 L B 0.0000
531 T B 0.0000
532 R B 0.0000
533 P B 0.0000
534 L B 0.0000
17 D C -2.1622
18 G C -1.0704
19 V C 0.4524
20 G C -0.5351
21 N C -1.5102
22 A C -1.1574
23 S C -1.2674
24 G C -1.0726
25 N C -1.1145
26 W C -0.3038
27 H C -1.1773
28 C C -0.9682
29 D C -1.7715
30 S C -0.8029
31 T C -0.0857
32 W C 0.1034
33 L C 0.3173
34 G C -1.0815
35 D C -2.2191
36 R C -1.1074
37 V C 0.0000
38 I C -0.2141
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 0.3951
45 W C 0.0000
46 A C 0.7054
47 L C 0.0000
48 P C 0.1173
49 T C -0.2465
50 Y C -0.2241
51 N C -0.7841
52 N C -1.1059
53 H C -0.4547
54 L C -0.1264
55 Y C -0.2927
56 K C -1.2719
57 Q C -1.3302
58 I C -0.3980
59 S C -0.4909
60 S C 0.0000
61 A C -0.3880
62 S C -0.3168
63 T C -0.4347
64 G C -0.7677
65 A C -0.7988
66 S C -1.0964
67 N C -1.7722
68 D C -1.2082
69 N C -0.9114
70 H C -1.0240
71 Y C -0.3865
72 F C 0.0000
73 G C 0.0000
74 Y C -0.3857
75 S C 0.0000
76 T C 0.0000
77 P C 0.0000
78 W C 0.0000
79 G C 0.0000
80 Y C 0.0000
81 F C 0.0000
82 D C 0.0000
83 F C 0.0000
84 N C 0.0000
85 R C -0.2327
86 F C 0.0000
87 H C 0.0000
88 C C 0.0000
89 H C 0.0000
90 F C 0.0000
91 S C -1.0597
92 P C -1.4388
93 R C -2.5353
94 D C -1.8105
95 W C 0.0000
96 Q C -2.1541
97 R C -2.4810
98 L C 0.0000
99 I C 0.0000
100 N C 0.0000
101 N C -1.8132
102 N C 0.0000
103 W C -0.9108
104 G C 0.0000
105 F C 0.0000
106 R C -0.8950
107 P C 0.0000
108 K C -2.0043
109 R C -2.4457
110 L C 0.0000
111 N C -1.4909
112 F C 0.0000
113 K C -0.8064
114 L C 0.0000
115 F C 0.0000
116 N C -1.0539
117 I C 0.0000
118 Q C -0.9990
119 V C 0.0000
120 K C -0.4820
121 E C -0.1695
122 V C 0.3683
123 T C 0.2377
124 T C -0.4564
125 N C -1.7401
126 D C -2.0940
127 G C -0.9359
128 V C 0.4955
129 T C 0.4640
130 T C 0.7805
131 I C 1.1624
132 A C 0.0312
133 N C -1.0890
134 N C -0.6381
135 L C 0.2305
136 T C -0.0343
137 S C 0.0000
138 T C -0.5636
139 V C 0.0000
140 Q C -0.5194
141 V C 0.0000
142 F C 0.0000
143 S C -0.4897
144 D C 0.0000
145 S C -1.2512
146 E C -2.3471
147 Y C 0.0000
148 Q C -1.1171
149 L C 0.0000
150 P C 0.0000
151 Y C 0.0000
152 V C 0.0000
153 L C 0.0000
154 G C -0.1028
155 S C -0.1254
156 A C 0.0000
157 H C 0.0000
158 Q C -0.4592
159 G C -0.0534
160 C C -0.0005
161 L C 0.0000
162 P C 0.0963
163 P C -0.0447
164 F C 0.6332
165 P C 0.0377
166 A C -0.2058
167 D C -0.6659
168 V C 1.1868
169 F C 0.0000
170 M C 1.3872
171 I C 0.0000
172 P C 0.0000
173 Q C 0.1378
174 Y C 0.0000
175 G C 0.0000
176 Y C 0.0000
177 L C 0.0000
178 T C 0.0000
179 L C 0.0371
180 N C 0.0000
181 N C -1.1854
182 G C -1.1404
183 S C -1.0033
184 Q C -1.1681
185 A C -0.3911
186 V C 0.1731
187 G C -0.1825
188 R C -0.1653
189 S C 0.0000
190 S C 0.0000
191 F C 0.3994
192 Y C 0.0000
193 C C 0.3838
194 L C 0.0000
195 E C -0.8470
196 Y C 0.7237
197 F C 0.0000
198 P C -0.4465
199 S C -0.6650
200 Q C -1.0093
201 M C -0.2746
202 L C 0.0000
203 R C -1.5468
204 T C -1.3234
205 G C -1.5343
206 N C -1.9448
207 N C -1.3503
208 F C -0.4992
209 T C -0.3701
210 F C -0.1582
211 S C -0.7996
212 Y C -0.8966
213 T C -1.4947
214 F C 0.0000
215 E C -2.1364
216 E C -2.1525
217 V C 0.0000
218 P C -0.5617
219 F C -0.0940
220 H C 0.0000
221 S C 0.0000
222 S C 0.0000
223 Y C -0.0953
224 A C 0.0000
225 H C 0.0000
226 S C 0.0000
227 Q C 0.0000
228 S C 0.0000
229 L C 0.0000
230 D C 0.0000
231 R C 0.0000
232 L C 0.1742
233 M C 0.0000
234 N C 0.0000
235 P C 0.0000
236 L C 0.4480
237 I C -0.0861
238 D C -0.8374
239 Q C 0.0000
240 Y C 0.0000
241 L C 0.0000
242 Y C 0.0000
243 Y C -0.0302
244 L C 0.0000
245 N C -0.5590
246 R C -1.0380
247 T C 0.0000
248 Q C -2.2707
249 N C -2.3859
250 Q C -2.2567
251 S C -1.5035
252 G C -1.4152
253 S C -1.0883
254 A C -1.4409
255 Q C -2.7248
256 N C -2.9126
257 K C -2.3852
258 D C -1.7724
259 L C 0.0000
260 L C -0.6717
261 F C 0.0000
262 S C 0.0000
263 R C -0.6473
264 G C 0.0000
265 S C -0.3578
266 P C -0.1022
267 A C -0.1519
268 G C -0.1790
269 M C 0.0000
270 S C 0.0000
271 V C 0.0653
272 Q C 0.0000
273 P C 0.0000
274 K C -0.1299
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 -0.0896
287 V C 0.0000
288 S C 0.0000
289 K C -1.7077
290 T C -1.3243
291 K C -1.8606
292 T C -1.3252
293 D C -1.3448
294 N C 0.0000
295 N C 0.0000
296 N C -2.3323
297 S C -1.7519
298 N C -1.5181
299 F C 0.0000
300 T C 0.0000
301 W C 0.1458
302 T C -0.0038
303 G C 0.0000
304 A C 0.0000
305 S C 0.0000
306 K C 0.0000
307 Y C 0.0000
308 N C -0.5148
309 L C 0.0000
310 N C -0.9309
311 G C -1.0055
312 R C 0.0000
313 E C -0.6222
314 S C 0.0000
315 I C 0.0000
316 I C 0.0000
317 N C 0.0000
318 P C 0.0000
319 G C 0.0000
320 T C 0.0000
321 A C -0.0750
322 M C 0.0000
323 A C 0.0000
324 S C 0.0000
325 H C 0.0000
326 K C -1.7296
327 D C -2.0907
328 D C -2.9038
329 E C -2.6158
330 D C -3.4068
331 K C -2.5468
332 F C 0.0000
333 F C 0.0000
334 P C 0.0000
335 M C 0.0000
336 S C 0.0000
337 G C 0.0000
338 V C 0.0000
339 M C 0.0000
340 I C 0.0000
341 F C 0.0000
342 G C -1.3613
343 K C -2.2838
344 E C -2.3060
345 S C -1.7064
346 A C 0.0000
347 G C -0.9211
348 A C -0.4893
349 S C -0.5490
350 N C -0.7186
351 T C 0.0000
352 A C -0.6312
353 L C -0.9128
354 D C -1.8924
355 N C -1.7396
356 V C 0.0000
357 M C 0.0000
358 I C -0.2378
359 T C 0.0000
360 D C -1.4205
361 E C 0.0000
362 E C -1.6093
363 E C -0.8942
364 I C 0.0000
365 K C 0.0000
366 A 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 -0.5184
374 R C -0.7770
375 F C 0.0000
376 G C 0.0000
377 T C 0.0000
378 V C 0.0000
379 A C 0.0000
380 V C -0.0887
381 N C -0.2382
382 F C 0.0124
383 Q C 0.0000
384 S C -0.9998
385 S C -1.2396
386 S C -0.9676
387 T C -1.1498
388 D C -2.0483
389 P C -0.9428
390 A C -0.3592
391 T C -0.2557
392 G C -0.6419
393 D C -1.2751
394 V C 0.0000
395 H C -0.5609
396 A C -0.2147
397 M 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 -0.4270
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 -0.7284
423 T C -0.5017
424 D C -0.6906
425 G C 0.0000
426 H C -0.6569
427 F C 0.0000
428 H C -0.4987
429 P C -0.5127
430 S C -0.3387
431 P C 0.0000
432 L C 0.0000
433 M C 0.0000
434 G C 0.0000
435 G C -0.1389
436 F C 0.0000
437 G C -0.7190
438 L C 0.0000
439 K C -2.3225
440 N C -2.1979
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 L C 0.0000
447 I C 0.0000
448 K C 0.0000
449 N C 0.0000
450 T C 0.1568
451 P C -0.0019
452 V C 0.3168
453 P C 0.0332
454 A C -0.3529
455 N C -1.3398
456 P C -0.9298
457 P C -0.8476
458 A C -0.7550
459 E C -1.0198
460 F C 0.8788
461 S C 0.0107
462 A C 0.0218
463 T C -0.5340
464 K C -1.4853
465 F C -0.3395
466 A C -0.3202
467 S C -0.3708
468 F C 0.1698
469 I C 0.4025
470 T C 0.0947
471 Q C 0.0000
472 Y C 0.3431
473 S C 0.0000
474 T C 0.0547
475 G C 0.0000
476 Q C -0.2821
477 V C 0.0000
478 S C -0.6321
479 V C 0.0000
480 E C -1.3594
481 I C 0.0000
482 E C -1.2100
483 W C 0.0000
484 E C -1.3663
485 L C 0.0000
486 Q C -1.9535
487 K C -2.5345
488 E C -2.2874
489 N C -2.0351
490 S C -1.1722
491 K C -0.3324
492 R C 0.0000
493 W C 1.1426
494 N C 0.0663
495 P C -0.3196
496 E C -0.3682
497 V C -0.0695
498 Q C -0.6879
499 Y C -0.5465
500 T C -0.4195
501 S C -0.6961
502 N C -0.8854
503 Y C 0.2925
504 A C -0.5795
505 K C -1.6193
506 S C -1.0909
507 A C -0.7897
508 N C -0.9822
509 V C 0.4725
510 D C -0.4689
511 F C -0.0912
512 T C 0.5008
513 V C 0.4686
514 D C -1.0501
515 N C -2.0692
516 N C -1.8423
517 G C -1.0813
518 L C -0.2036
519 Y C -0.0169
520 T C -0.2665
521 E C -0.9037
522 P C -0.8525
523 R C -0.9970
524 P C -0.6022
525 I C 0.0000
526 G C -0.2816
527 T C 0.0000
528 R C 0.0000
529 Y C -0.0156
530 L C 0.0000
531 T C 0.0000
532 R C -0.5495
533 P 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 -0.1597 4.3216 View CSV PDB
4.5 -0.1958 4.2247 View CSV PDB
5.0 -0.2384 4.0694 View CSV PDB
5.5 -0.2817 3.9873 View CSV PDB
6.0 -0.3198 3.985 View CSV PDB
6.5 -0.3486 3.9917 View CSV PDB
7.0 -0.3677 4.0065 View CSV PDB
7.5 -0.38 4.026 View CSV PDB
8.0 -0.3876 4.0475 View CSV PDB
8.5 -0.3901 4.0693 View CSV PDB
9.0 -0.386 4.0905 View CSV PDB