Project name: AAV4_3mer_M1

Status: done

Started: 2026-10-21 19:53:18
Settings
Chain sequence(s) GVGNASGDWHCDSTWSEGHVTTTSTRTWVLPTYNNHLYKRLGESLQSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGMRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGLVTGNTSQQQTDRNAFYCLEYFPSQMLRTGNNFEITYSFEKVPFHSMYAHSQSLDRLMNPLIDQYLWGLQSTTTGTTLNAGTATTNFTKLRPTNFSNFKKNWLPGPSIKQQGFSKTANQNYKIPATGSDSLIKYETHSTLDGRWSALTPGPPMATAGPADSKFSNSQLIFAGPKQNGNTATVPGTLIFTSEEELAATNATDTDMWGNLPGGDQSNSNLPTVDRLTALGAVPGMVWQNRDIYYQGPIWAKIPHTDGHFHPSPLIGGFGLKHPPPQIFIKNTPVPANPATTFSSTPVNSFITQYSTGQVSVQIDWEIQKERSKRWNPEVQFTSNYGQQNSLLWAPDAAGKYTEPRAIGTRYLTHHLGVGNASGDWHCDSTWSEGHVTTTSTRTWVLPTYNNHLYKRLGESLQSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGMRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGLVTGNTSQQQTDRNAFYCLEYFPSQMLRTGNNFEITYSFEKVPFHSMYAHSQSLDRLMNPLIDQYLWGLQSTTTGTTLNAGTATTNFTKLRPTNFSNFKKNWLPGPSIKQQGFSKTANQNYKIPATGSDSLIKYETHSTLDGRWSALTPGPPMATAGPADSKFSNSQLIFAGPKQNGNTATVPGTLIFTSEEELAATNATDTDMWGNLPGGDQSNSNLPTVDRLTALGAVPGMVWQNRDIYYQGPIWAKIPHTDGHFHPSPLIGGFGLKHPPPQIFIKNTPVPANPATTFSSTPVNSFITQYSTGQVSVQIDWEIQKERSKRWNPEVQFTSNYGQQNSLLWAPDAAGKYTEPRAIGTRYLTHHLGVGNASGDWHCDSTWSEGHVTTTSTRTWVLPTYNNHLYKRLGESLQSNTYNGFSTPWGYFDFNRFHCHFSPRDWQRLINNNWGMRPKAMRVKIFNIQVKEVTTSNGETTVANNLTSTVQIFADSSYELPYVMDAGQEGSLPPFPNDVFMVPQYGYCGLVTGNTSQQQTDRNAFYCLEYFPSQMLRTGNNFEITYSFEKVPFHSMYAHSQSLDRLMNPLIDQYLWGLQSTTTGTTLNAGTATTNFTKLRPTNFSNFKKNWLPGPSIKQQGFSKTANQNYKIPATGSDSLIKYETHSTLDGRWSALTPGPPMATAGPADSKFSNSQLIFAGPKQNGNTATVPGTLIFTSEEELAATNATDTDMWGNLPGGDQSNSNLPTVDRLTALGAVPGMVWQNRDIYYQGPIWAKIPHTDGHFHPSPLIGGFGLKHPPPQIFIKNTPVPANPATTFSSTPVNSFITQYSTGQVSVQIDWEIQKERSKRWNPEVQFTSNYGQQNSLLWAPDAAGKYTEPRAIGTRYLTHHL 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                                          (00:12:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f0746fe9875f56/tmp/folded.pdb                 (00:12:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:39:33)
Show buried residues

Minimal score value
-2.6954
Maximal score value
1.7086
Average score
-0.4511
Total score value
-705.1103

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
18 G A -0.5485
19 V A 0.6315
20 G A -0.3879
21 N A -1.2800
22 A A -1.1113
23 S A -1.1505
24 G A -1.4717
25 D A -1.7848
26 W A -0.8244
27 H A -1.4489
28 C A -1.0907
29 D A -1.8736
30 S A -1.0405
31 T A -0.5684
32 W A -0.6318
33 S A -1.2435
34 E A -2.3940
35 G A -1.7684
36 H A -1.6544
37 V A 0.0000
38 T A -0.8425
39 T A 0.0000
40 T A -1.0423
41 S A 0.0000
42 T A 0.0000
43 R A 0.0000
44 T A 0.1777
45 W A 0.0000
46 V A 0.9392
47 L A 0.0000
48 P A 0.1494
49 T A -0.2224
50 Y A -0.1754
51 N A -0.7881
52 N A -1.1662
53 H A -0.3473
54 L A 0.4264
55 Y A -0.1437
56 K A -1.4091
57 R A -0.9368
58 L A -0.5562
59 G A -0.8266
60 E A -1.2124
61 S A -1.0641
62 L A -0.5965
63 Q A -1.3551
64 S A 0.0000
65 N A -0.7815
66 T A 0.0000
67 Y A 0.0000
68 N A 0.0000
69 G A 0.0000
70 F A -0.2747
71 S A 0.0000
72 T A 0.0000
73 P A 0.0000
74 W A 0.0000
75 G A 0.0000
76 Y A 0.0000
77 F A 0.0000
78 D A 0.0000
79 F A 0.0000
80 N A 0.0000
81 R A -0.3664
82 F A 0.0000
83 H A 0.0000
84 C A 0.0000
85 H A 0.0000
86 F A 0.0000
87 S A -1.0501
88 P A -1.2744
89 R A -2.3861
90 D A 0.0000
91 W A 0.0000
92 Q A -2.0814
93 R A -2.2990
94 L A 0.0000
95 I A 0.0000
96 N A -1.4027
97 N A -2.0840
98 N A 0.0000
99 W A -0.9771
100 G A 0.0000
101 M A 0.0000
102 R A -1.0377
103 P A 0.0000
104 K A -1.8137
105 A A -1.1352
106 M A 0.0000
107 R A -1.4908
108 V A 0.0000
109 K A -1.0944
110 I A 0.0000
111 F A 0.0000
112 N A -1.2051
113 I A 0.0000
114 Q A -0.9550
115 V A 0.0000
116 K A -0.6120
117 E A -0.2321
118 V A 0.3833
119 T A -0.0504
120 T A -0.9591
121 S A -1.6257
122 N A -2.1953
123 G A -2.0737
124 E A -2.5857
125 T A -1.0041
126 T A -0.0373
127 V A 0.8466
128 A A -0.1047
129 N A -1.1633
130 N A -0.6698
131 L A 0.2665
132 T A -0.0021
133 S A 0.0000
134 T A -0.5419
135 V A 0.0000
136 Q A -0.5151
137 I A 0.0000
138 F A 0.0000
139 A A -0.2687
140 D A 0.0000
141 S A -0.4125
142 S A -0.4891
143 Y A -0.5445
144 E A -0.8128
145 L A 0.0000
146 P A 0.0000
147 Y A 0.0000
148 V A 0.0000
149 M A 0.0000
150 D A 0.0000
151 A A -0.1160
152 G A 0.0000
153 Q A 0.0000
154 E A -1.2659
155 G A -0.4691
156 S A -0.3237
157 L A 0.0000
158 P A -0.3201
159 P A -0.4151
160 F A -0.3684
161 P A -0.7503
162 N A -1.6116
163 D A -1.5909
164 V A 0.7556
165 F A 0.0000
166 M A 1.3883
167 V A 0.0000
168 P A 0.0000
169 Q A 0.0811
170 Y A 0.0000
171 G A 0.0000
172 Y A 0.0000
173 C A 0.0000
174 G A 0.0000
175 L A 0.0000
176 V A 0.0000
177 T A -0.6656
178 G A -0.8703
179 N A -1.0278
180 T A -0.9972
181 S A -1.1764
182 Q A -1.4664
183 Q A -1.7821
184 Q A -1.6060
185 T A -1.4552
186 D A -1.9552
187 R A 0.0000
188 N A 0.0000
189 A A -0.2673
190 F A 0.3663
191 Y A 0.0000
192 C A 0.3124
193 L A 0.0000
194 E A -0.6457
195 Y A 0.7406
196 F A 0.0000
197 P A -0.4022
198 S A -0.6387
199 Q A -1.0424
200 M A -0.3275
201 L A 0.0000
202 R A -1.5338
203 T A -1.2039
204 G A -1.1796
205 N A -1.7464
206 N A -1.5837
207 F A -0.9016
208 E A -1.1373
209 I A -0.4881
210 T A -0.6113
211 Y A -0.4011
212 S A -1.0434
213 F A 0.0000
214 E A -1.8546
215 K A -2.1500
216 V A 0.0000
217 P A -0.5700
218 F A -0.2074
219 H A -0.1808
220 S A 0.0000
221 M A 0.0000
222 Y A 0.0000
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 0.2429
232 M A 0.0000
233 N A 0.0000
234 P A 0.0000
235 L A 0.2338
236 I A -0.5422
237 D A -1.5200
238 Q A 0.0000
239 Y A 0.0000
240 L A 0.0000
241 W A 0.0000
242 G A 0.0000
243 L A 0.0000
244 Q A -0.5226
245 S A 0.0000
246 T A 0.0000
247 T A 0.0000
248 T A -0.6628
249 G A -0.7390
250 T A -0.7669
251 T A -0.7385
252 L A -0.6093
253 N A -1.3378
254 A A -0.9356
255 G A -0.9418
256 T A -0.7653
257 A A -1.1247
258 T A -0.3855
259 T A 0.0000
260 N A -0.1033
261 F A 0.0000
262 T A -0.9310
263 K A -1.3267
264 L A 0.0000
265 R A -2.2810
266 P A -1.0322
267 T A -0.7621
268 N A -0.9604
269 F A 0.0000
270 S A 0.0000
271 N A -0.5762
272 F A 0.0000
273 K A 0.0000
274 K A -0.2009
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 S A 0.0000
282 I A 0.0000
283 K A 0.0000
284 Q A 0.0000
285 Q A 0.0000
286 G A -0.8718
287 F A 0.0000
288 S A -1.4163
289 K A -0.9437
290 T A -0.7758
291 A A -1.0070
292 N A -2.1432
293 Q A -2.2806
294 N A 0.0000
295 Y A 0.0000
296 K A -1.4803
297 I A 0.0000
298 P A 0.0000
299 A A -0.4216
300 T A -0.5631
301 G A -0.8580
302 S A -0.7242
303 D A -0.9002
304 S A -0.5987
305 L A 0.0000
306 I A -0.0803
307 K A -0.3494
308 Y A 0.0000
309 E A 0.0000
310 T A 0.0000
311 H A 0.0000
312 S A 0.0000
313 T A 0.0000
314 L A 0.0000
315 D A -0.7331
316 G A -0.6878
317 R A 0.0000
318 W A -0.1136
319 S A 0.0219
320 A A 0.0000
321 L A 0.0000
322 T A 0.0000
323 P A 0.0000
324 G A 0.0000
325 P A 0.0000
326 P A 0.0000
327 M A 0.0000
328 A A 0.0000
329 T A 0.0000
330 A A -1.1040
331 G A -1.2042
332 P A -0.9755
333 A A -1.0458
334 D A -2.0046
335 S A -1.6594
336 K A -1.7502
337 F A 0.0000
338 S A 0.0000
339 N A -0.1708
340 S A 0.0000
341 Q A 0.0000
342 L A 0.0000
343 I A 0.0000
344 F A 0.0000
345 A A -0.8866
346 G A -1.0696
347 P A -1.5017
348 K A -2.2903
349 Q A -1.8384
350 N A -2.3313
351 G A -1.7984
352 N A -2.0685
353 T A -1.0335
354 A A 0.0000
355 T A 0.5758
356 V A 1.4226
357 P A 0.4566
358 G A -0.1880
359 T A -0.5885
360 L A 0.0000
361 I A -0.1389
362 F A 0.0000
363 T A 0.0000
364 S A -0.6393
365 E A 0.0000
366 E A -1.2740
367 E A -0.8035
368 L A 0.0000
369 A A -0.5676
370 A A 0.0000
371 T A 0.0000
372 N A 0.0000
373 A A 0.0000
374 T A -0.4893
375 D A 0.0000
376 T A -0.7907
377 D A -1.1080
378 M A -0.4683
379 W A 0.0000
380 G A 0.0000
381 N A -0.5979
382 L A 0.0000
383 P A 0.0000
384 G A -0.8511
385 G A -1.0169
386 D A -1.9476
387 Q A 0.0000
388 S A -1.7570
389 N A -2.3364
390 S A -1.4572
391 N A -1.3219
392 L A 0.0720
393 P A 0.0000
394 T A -0.0576
395 V A -0.1112
396 D A -1.1335
397 R A -1.4380
398 L A 0.0000
399 T A -0.5605
400 A A -0.1692
401 L A 0.0000
402 G A 0.0000
403 A A 0.0000
404 V A 0.0000
405 P A 0.0000
406 G A 0.0000
407 M A 0.0000
408 V A 0.0000
409 W A 0.0000
410 Q A 0.0000
411 N A -0.3779
412 R A 0.0000
413 D A 0.0000
414 I A 0.0000
415 Y A 0.0000
416 Y A 0.0000
417 Q A 0.0000
418 G A 0.0000
419 P A 0.0000
420 I A 0.0000
421 W A 0.0000
422 A A 0.0000
423 K A 0.0000
424 I A 0.0000
425 P A 0.0000
426 H A -0.7187
427 T A -0.5365
428 D A -0.6988
429 G A 0.0000
430 H A -0.6693
431 F A -0.1828
432 H A -0.3840
433 P A -0.4219
434 S A -0.2976
435 P A 0.0000
436 L A 0.0000
437 I A 0.0000
438 G A 0.0000
439 G A -0.2076
440 F A 0.0000
441 G A -0.6143
442 L A 0.0000
443 K A -1.9185
444 H A -1.7502
445 P A 0.0000
446 P A 0.0000
447 P A 0.0000
448 Q A 0.0000
449 I A 0.0000
450 F A 0.0000
451 I A 0.0000
452 K A 0.0000
453 N A 0.0000
454 T A 0.1529
455 P A 0.0662
456 V A 0.4108
457 P A 0.0364
458 A A -0.3453
459 N A -1.2646
460 P A -0.5796
461 A A -0.0438
462 T A 0.1462
463 T A 0.7711
464 F A 1.7086
465 S A 0.7071
466 S A 0.2162
467 T A 0.0477
468 P A -0.0599
469 V A 0.4915
470 N A -0.7575
471 S A -0.5529
472 F A 0.1141
473 I A 0.5938
474 T A 0.2640
475 Q A 0.0000
476 Y A 0.3062
477 S A 0.0000
478 T A 0.1322
479 G A 0.0000
480 Q A -0.3856
481 V A 0.0000
482 S A 0.0000
483 V A 0.0000
484 Q A -1.2159
485 I A 0.0000
486 D A -1.3102
487 W A 0.0000
488 E A -1.3884
489 I A 0.0000
490 Q A -1.9024
491 K A -2.6954
492 E A -2.3737
493 R A -2.6885
494 S A -1.2955
495 K A -0.3226
496 R A 0.0000
497 W A 1.1096
498 N A -0.1513
499 P A -0.5799
500 E A -0.7558
501 V A -0.6101
502 Q A -0.8139
503 F A 0.0000
504 T A -0.9047
505 S A -0.9101
506 N A -1.5015
507 Y A -0.7065
508 G A -1.3197
509 Q A -1.9199
510 Q A -1.5209
511 N A -1.6223
512 S A -0.4722
513 L A 0.8617
514 L A 0.6926
515 W A 0.3209
516 A A 0.1565
517 P A -0.7184
518 D A -1.1410
519 A A -0.7287
520 A A -0.8712
521 G A -1.4735
522 K A -2.2455
523 Y A -1.1855
524 T A -0.8315
525 E A -0.4338
526 P A -0.5475
527 R A -0.5996
528 A A -0.3258
529 I A 0.0000
530 G A -0.0853
531 T A 0.0000
532 R A 0.0000
533 Y A -0.3133
534 L A 0.0000
535 T A 0.0000
536 H A -0.5632
537 H A -0.2546
538 L A 0.0000
18 G B -0.5310
19 V B 0.6413
20 G B -0.3863
21 N B -1.2659
22 A B -1.0998
23 S B -1.1481
24 G B -1.4846
25 D B -1.7855
26 W B -0.8280
27 H B -1.4424
28 C B -1.0725
29 D B -1.8953
30 S B -1.0985
31 T B -0.6154
32 W B -0.7240
33 S B -1.2668
34 E B -2.3929
35 G B -1.7628
36 H B -1.6650
37 V B 0.0000
38 T B -0.8520
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 0.2511
45 W B 0.0000
46 V B 1.0514
47 L B 0.0000
48 P B 0.1558
49 T B -0.2313
50 Y B -0.1851
51 N B -0.7961
52 N B -1.1799
53 H B -0.3599
54 L B 0.4237
55 Y B -0.1494
56 K B -1.4374
57 R B -0.9699
58 L B -0.5808
59 G B -0.8443
60 E B -1.2457
61 S B -1.0937
62 L B -0.6535
63 Q B -1.3810
64 S B 0.0000
65 N B -0.8085
66 T B 0.0000
67 Y B 0.0000
68 N B 0.0000
69 G B 0.0000
70 F B -0.2985
71 S B 0.0000
72 T B 0.0000
73 P B 0.0000
74 W B 0.0000
75 G B 0.0000
76 Y B 0.0000
77 F B 0.0000
78 D B 0.0000
79 F B 0.0000
80 N B 0.0000
81 R B -0.3747
82 F B 0.0000
83 H B 0.0000
84 C B 0.0000
85 H B 0.0000
86 F B 0.0000
87 S B -1.1956
88 P B -1.3434
89 R B -2.4811
90 D B -1.9964
91 W B 0.0000
92 Q B -2.0060
93 R B -2.4329
94 L B 0.0000
95 I B 0.0000
96 N B -1.3837
97 N B -2.0241
98 N B 0.0000
99 W B -0.9308
100 G B 0.0000
101 M B 0.0000
102 R B -1.0423
103 P B 0.0000
104 K B -1.8456
105 A B -1.1484
106 M B 0.0000
107 R B -1.4798
108 V B 0.0000
109 K B -1.1791
110 I B 0.0000
111 F B 0.0000
112 N B -1.2069
113 I B 0.0000
114 Q B -0.9485
115 V B 0.0000
116 K B -0.6052
117 E B -0.2157
118 V B 0.3888
119 T B -0.0493
120 T B -0.9620
121 S B -1.6318
122 N B -2.1977
123 G B -2.0759
124 E B -2.5887
125 T B -1.0081
126 T B -0.0412
127 V B 0.8438
128 A B -0.1057
129 N B -1.1648
130 N B -0.6824
131 L B 0.2419
132 T B -0.0237
133 S B 0.0000
134 T B -0.5243
135 V B 0.0000
136 Q B -0.5316
137 I B 0.0000
138 F B 0.0000
139 A B -0.2693
140 D B 0.0000
141 S B -0.4450
142 S B -0.4832
143 Y B -0.5749
144 E B -0.7538
145 L B 0.0000
146 P B 0.0000
147 Y B 0.0000
148 V B 0.0000
149 M B 0.0000
150 D B 0.0000
151 A B -0.2029
152 G B 0.0000
153 Q B 0.0000
154 E B -1.7255
155 G B -0.6050
156 S B -0.3710
157 L B 0.0000
158 P B -0.3153
159 P B -0.4548
160 F B -0.4164
161 P B -0.7802
162 N B -1.6297
163 D B -1.6230
164 V B 0.9062
165 F B 1.0095
166 M B 1.5829
167 V B 0.0000
168 P B 0.0000
169 Q B 0.0950
170 Y B 0.0000
171 G B 0.0000
172 Y B 0.0000
173 C B 0.0000
174 G B 0.0000
175 L B 0.0000
176 V B 0.0000
177 T B -0.6522
178 G B -0.8722
179 N B -1.0377
180 T B -1.0104
181 S B -1.1776
182 Q B -1.4586
183 Q B -1.7456
184 Q B -1.5271
185 T B -1.4181
186 D B -1.9435
187 R B 0.0000
188 N B 0.0000
189 A B -0.1682
190 F B 0.5199
191 Y B 0.0000
192 C B 0.3307
193 L B 0.0000
194 E B -0.8592
195 Y B 0.6946
196 F B 0.0000
197 P B -0.4371
198 S B -0.6563
199 Q B -1.0251
200 M B -0.2612
201 L B 0.0000
202 R B -1.5256
203 T B -1.1891
204 G B -1.1333
205 N B -1.6887
206 N B -1.6582
207 F B 0.0000
208 E B -1.2935
209 I B -0.5354
210 T B -0.6223
211 Y B -0.4128
212 S B -1.0497
213 F B 0.0000
214 E B -1.8694
215 K B -2.1265
216 V B 0.0000
217 P B -0.5657
218 F B -0.1947
219 H B -0.1731
220 S B 0.0000
221 M B 0.0000
222 Y B 0.0000
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 0.2512
232 M B 0.0000
233 N B 0.0000
234 P B 0.0000
235 L B 0.3828
236 I B -0.1982
237 D B -0.9514
238 Q B 0.0000
239 Y B 0.0000
240 L B 0.0000
241 W B 0.0000
242 G B 0.0000
243 L B 0.0000
244 Q B -0.4301
245 S B 0.0000
246 T B 0.0000
247 T B 0.0000
248 T B -0.6775
249 G B -0.7443
250 T B -0.7868
251 T B -0.7814
252 L B -0.7658
253 N B -1.5423
254 A B -0.9925
255 G B -0.9668
256 T B -0.7756
257 A B -1.1329
258 T B -0.3827
259 T B 0.0000
260 N B -0.0801
261 F B 0.0000
262 T B -0.6926
263 K B -0.9317
264 L B 0.0000
265 R B -1.4192
266 P B -0.7226
267 T B -0.6006
268 N B -0.7495
269 F B 0.0000
270 S B 0.0000
271 N B -0.4732
272 F B 0.0000
273 K B 0.0000
274 K B -0.1983
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 S B 0.0000
282 I B 0.0000
283 K B 0.0000
284 Q B 0.0000
285 Q B 0.0000
286 G B -0.9038
287 F B 0.0000
288 S B -1.4689
289 K B -0.9845
290 T B -0.7996
291 A B -1.0191
292 N B -2.1480
293 Q B -2.2599
294 N B 0.0000
295 Y B 0.0000
296 K B -1.4628
297 I B 0.0000
298 P B 0.0000
299 A B -0.4474
300 T B -0.5680
301 G B -0.8503
302 S B -0.7156
303 D B -0.8900
304 S B -0.6054
305 L B 0.0000
306 I B -0.1137
307 K B -0.3544
308 Y B 0.0000
309 E B 0.0000
310 T B 0.0000
311 H B 0.0000
312 S B 0.0000
313 T B 0.0000
314 L B 0.0000
315 D B -0.7640
316 G B -0.6984
317 R B 0.0000
318 W B -0.1346
319 S B -0.0245
320 A B 0.0000
321 L B 0.0000
322 T B 0.0000
323 P B 0.0000
324 G B 0.0000
325 P B 0.0000
326 P B 0.0000
327 M B 0.0000
328 A B 0.0000
329 T B 0.0000
330 A B -1.1344
331 G B -1.2231
332 P B -0.9941
333 A B -1.0708
334 D B -2.0586
335 S B -1.7301
336 K B -1.8922
337 F B 0.0000
338 S B 0.0000
339 N B -0.1672
340 S B 0.0000
341 Q B 0.0000
342 L B 0.0000
343 I B 0.0000
344 F B 0.0000
345 A B -0.8347
346 G B -1.0403
347 P B -1.4901
348 K B -2.2612
349 Q B -1.7559
350 N B -2.2195
351 G B -1.5898
352 N B -1.7234
353 T B -0.8488
354 A B 0.0000
355 T B 0.5537
356 V B 1.3708
357 P B 0.4336
358 G B -0.2161
359 T B -0.5909
360 L B 0.0000
361 I B -0.1342
362 F B 0.0000
363 T B 0.0000
364 S B -0.6271
365 E B 0.0000
366 E B -1.2301
367 E B -0.7664
368 L B 0.0000
369 A B -0.5535
370 A B 0.0000
371 T B 0.0000
372 N B 0.0000
373 A B 0.0000
374 T B -0.5019
375 D B 0.0000
376 T B 0.0000
377 D B -1.1451
378 M B -0.5152
379 W B 0.0000
380 G B 0.0000
381 N B -0.7149
382 L B 0.0000
383 P B 0.0000
384 G B -1.0655
385 G B -1.1825
386 D B -2.0554
387 Q B 0.0000
388 S B -1.9238
389 N B -2.4714
390 S B -1.5262
391 N B -1.6708
392 L B -0.5952
393 P B 0.0000
394 T B -0.3408
395 V B -0.3446
396 D B -1.5366
397 R B -1.6297
398 L B 0.0000
399 T B -0.6722
400 A B -0.1778
401 L B 0.0000
402 G B 0.0000
403 A B 0.0000
404 V B 0.0000
405 P B 0.0000
406 G B 0.0000
407 M B 0.0000
408 V B 0.0000
409 W B 0.0000
410 Q B 0.0000
411 N B -0.3777
412 R B 0.0000
413 D B 0.0000
414 I B 0.0000
415 Y B 0.0000
416 Y B 0.0000
417 Q B 0.0000
418 G B 0.0000
419 P B 0.0000
420 I B 0.0000
421 W B 0.0000
422 A B 0.0000
423 K B -0.9948
424 I B 0.0000
425 P B 0.0000
426 H B -0.9961
427 T B -0.6448
428 D B -0.7744
429 G B 0.0000
430 H B -0.7573
431 F B -0.2206
432 H B -0.4124
433 P B -0.5088
434 S B -0.3321
435 P B 0.0000
436 L B 0.0000
437 I B 0.0000
438 G B 0.0000
439 G B -0.2078
440 F B 0.0000
441 G B -0.7527
442 L B 0.0000
443 K B -2.3733
444 H B -1.9841
445 P B 0.0000
446 P B 0.0000
447 P B 0.0000
448 Q B 0.0000
449 I B 0.0000
450 F B 0.0000
451 I B 0.0000
452 K B 0.0000
453 N B 0.0000
454 T B 0.1617
455 P B 0.0466
456 V B 0.3836
457 P B 0.0064
458 A B -0.3725
459 N B -1.2773
460 P B -0.5805
461 A B -0.0434
462 T B 0.1467
463 T B 0.7703
464 F B 1.7084
465 S B 0.7122
466 S B 0.2205
467 T B 0.0558
468 P B -0.0462
469 V B 0.5102
470 N B -0.7563
471 S B -0.5750
472 F B 0.0529
473 I B 0.5505
474 T B 0.2449
475 Q B 0.0000
476 Y B 0.3057
477 S B 0.0000
478 T B 0.1826
479 G B 0.0000
480 Q B -0.3650
481 V B 0.0000
482 S B 0.0000
483 V B 0.0000
484 Q B -1.1848
485 I B 0.0000
486 D B -1.3209
487 W B 0.0000
488 E B -1.3895
489 I B 0.0000
490 Q B -1.8406
491 K B -2.5987
492 E B -2.3007
493 R B -2.6497
494 S B -1.2607
495 K B -0.2866
496 R B 0.0000
497 W B 1.1290
498 N B -0.1371
499 P B -0.5980
500 E B -0.8002
501 V B -0.6987
502 Q B -0.9289
503 F B 0.0000
504 T B -0.8944
505 S B -0.8973
506 N B -1.5031
507 Y B -0.7177
508 G B -1.3257
509 Q B -1.9242
510 Q B -1.5278
511 N B -1.6354
512 S B -0.5020
513 L B 0.8395
514 L B 0.6700
515 W B 0.2924
516 A B 0.1322
517 P B -0.7518
518 D B -1.2094
519 A B -0.7629
520 A B -0.8925
521 G B -1.4965
522 K B -2.2732
523 Y B -1.2150
524 T B -0.8228
525 E B -0.4220
526 P B -0.5324
527 R B -0.5914
528 A B -0.3258
529 I B 0.0000
530 G B -0.0843
531 T B 0.0000
532 R B 0.0000
533 Y B -0.3537
534 L B 0.0000
535 T B 0.0000
536 H B -0.5031
537 H B 0.0000
538 L B 0.0000
18 G C -0.5540
19 V C 0.6232
20 G C -0.3884
21 N C -1.2799
22 A C -1.1330
23 S C -1.2019
24 G C -1.5024
25 D C -1.7768
26 W C -0.8081
27 H C -1.4185
28 C C -1.0253
29 D C -1.8783
30 S C -1.0991
31 T C -0.6265
32 W C -0.7385
33 S C -1.2734
34 E C -2.3206
35 G C -1.6731
36 H C -1.6397
37 V C 0.0000
38 T C -0.8676
39 T C 0.0000
40 T C -1.0202
41 S C 0.0000
42 T C 0.0000
43 R C 0.0000
44 T C 0.1824
45 W C 0.0000
46 V C 0.9682
47 L C 0.0000
48 P C 0.1214
49 T C -0.2560
50 Y C -0.2238
51 N C -0.8126
52 N C -1.1934
53 H C -0.3765
54 L C 0.3997
55 Y C -0.1817
56 K C -1.4385
57 R C -1.0272
58 L C -0.5988
59 G C -0.8824
60 E C -1.2749
61 S C -1.1082
62 L C -0.6558
63 Q C -1.3849
64 S C 0.0000
65 N C -0.8150
66 T C 0.0000
67 Y C 0.0000
68 N C 0.0000
69 G C 0.0000
70 F C -0.2835
71 S C 0.0000
72 T C 0.0000
73 P C 0.0000
74 W C 0.0000
75 G C 0.0000
76 Y C 0.0000
77 F C 0.0000
78 D C 0.0000
79 F C 0.0000
80 N C 0.0000
81 R C -0.3335
82 F C 0.0000
83 H C 0.0000
84 C C 0.0000
85 H C 0.0000
86 F C 0.0000
87 S C -1.1973
88 P C -1.3498
89 R C -2.4931
90 D C -2.0157
91 W C 0.0000
92 Q C -2.0178
93 R C -2.4421
94 L C 0.0000
95 I C 0.0000
96 N C -1.2917
97 N C -1.8432
98 N C 0.0000
99 W C -0.7583
100 G C 0.0000
101 M C 0.0000
102 R C -1.0324
103 P C 0.0000
104 K C -1.8398
105 A C -1.1508
106 M C 0.0000
107 R C -1.4919
108 V C 0.0000
109 K C -1.1400
110 I C 0.0000
111 F C 0.0000
112 N C -1.2518
113 I C 0.0000
114 Q C -0.9671
115 V C 0.0000
116 K C -0.6627
117 E C -0.2866
118 V C 0.2881
119 T C -0.1254
120 T C -1.0058
121 S C -1.6476
122 N C -2.2027
123 G C -2.0793
124 E C -2.5958
125 T C -1.0671
126 T C -0.1557
127 V C 0.6337
128 A C -0.2089
129 N C -1.2105
130 N C -0.7066
131 L C 0.2470
132 T C -0.0168
133 S C 0.0000
134 T C -0.6675
135 V C 0.0000
136 Q C -0.6786
137 I C 0.0000
138 F C 0.0000
139 A C -0.2680
140 D C 0.0000
141 S C -0.4121
142 S C -0.4852
143 Y C -0.5686
144 E C -0.7368
145 L C 0.0000
146 P C 0.0000
147 Y C 0.0000
148 V C 0.0000
149 M C 0.0000
150 D C 0.0000
151 A C -0.1203
152 G C 0.0000
153 Q C 0.0000
154 E C -0.9469
155 G C -0.3923
156 S C -0.2654
157 L C 0.0000
158 P C -0.3047
159 P C -0.4293
160 F C -0.3772
161 P C -0.7373
162 N C -1.6093
163 D C -1.5956
164 V C 0.7543
165 F C 0.0000
166 M C 1.2972
167 V C 0.0000
168 P C 0.0000
169 Q C 0.0678
170 Y C 0.0000
171 G C 0.0000
172 Y C 0.0000
173 C C 0.0000
174 G C 0.0000
175 L C 0.0000
176 V C 0.0000
177 T C -0.6745
178 G C -0.8794
179 N C -1.0428
180 T C -1.0152
181 S C -1.1947
182 Q C -1.4887
183 Q C -1.8007
184 Q C -1.6371
185 T C -1.4722
186 D C -1.9692
187 R C 0.0000
188 N C 0.0000
189 A C -0.1611
190 F C 0.5241
191 Y C 0.0000
192 C C 0.3463
193 L C 0.0000
194 E C -0.8510
195 Y C 0.7085
196 F C 0.0000
197 P C -0.4751
198 S C -0.7481
199 Q C -1.2348
200 M C -0.7269
201 L C 0.0000
202 R C -1.6783
203 T C -1.2575
204 G C -1.2381
205 N C -1.9103
206 N C -1.8357
207 F C -1.0445
208 E C -1.2178
209 I C -0.5058
210 T C -0.6198
211 Y C -0.4062
212 S C -1.0572
213 F C 0.0000
214 E C -1.9392
215 K C -2.1610
216 V C 0.0000
217 P C -0.5438
218 F C -0.1654
219 H C 0.0000
220 S C 0.0000
221 M C 0.0000
222 Y C 0.0651
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 0.2354
232 M C 0.0000
233 N C 0.0000
234 P C 0.0000
235 L C 0.3415
236 I C -0.2286
237 D C -0.9091
238 Q C 0.0000
239 Y C 0.0000
240 L C 0.0000
241 W C 0.0000
242 G C -0.2871
243 L C 0.0000
244 Q C -0.4468
245 S C 0.0000
246 T C 0.0000
247 T C 0.0000
248 T C -0.6489
249 G C -0.7360
250 T C -0.7607
251 T C -0.7284
252 L C -0.6612
253 N C -1.3439
254 A C -0.8891
255 G C -0.9166
256 T C -0.7434
257 A C -1.0984
258 T C -0.3718
259 T C 0.0000
260 N C -0.0873
261 F C 0.0000
262 T C -0.9220
263 K C -1.1579
264 L C 0.0000
265 R C -1.5961
266 P C -0.6788
267 T C -0.5576
268 N C -0.7165
269 F C 0.0000
270 S C 0.0000
271 N C -0.4804
272 F C 0.0000
273 K C 0.0000
274 K C -0.2013
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 S C 0.0000
282 I C 0.0000
283 K C 0.0000
284 Q C 0.0000
285 Q C 0.0000
286 G C -0.8478
287 F C 0.0000
288 S C -1.3914
289 K C -0.9296
290 T C -0.7605
291 A C -1.0038
292 N C -2.1084
293 Q C -2.2348
294 N C 0.0000
295 Y C 0.0000
296 K C -1.4929
297 I C 0.0000
298 P C 0.0000
299 A C -0.4277
300 T C -0.5626
301 G C -0.8576
302 S C -0.7249
303 D C -0.9182
304 S C -0.6067
305 L C 0.0000
306 I C -0.0962
307 K C -0.3625
308 Y C 0.0000
309 E C 0.0000
310 T C 0.0000
311 H C 0.0000
312 S C 0.0000
313 T C 0.0000
314 L C 0.0000
315 D C -0.7761
316 G C -0.7216
317 R C 0.0000
318 W C -0.1204
319 S C -0.0144
320 A C 0.0000
321 L C 0.0000
322 T C 0.0000
323 P C 0.0000
324 G C 0.0000
325 P C 0.0000
326 P C 0.0000
327 M C 0.0000
328 A C 0.0000
329 T C 0.0000
330 A C -1.0480
331 G C -1.1530
332 P C -0.9460
333 A C -1.0380
334 D C -1.9880
335 S C -1.6359
336 K C -1.7148
337 F C 0.0000
338 S C 0.0000
339 N C -0.1685
340 S C 0.0000
341 Q C 0.0000
342 L C 0.0000
343 I C 0.0000
344 F C 0.0000
345 A C -0.7999
346 G C -1.0658
347 P C -1.4932
348 K C -2.2862
349 Q C -1.7360
350 N C -2.1818
351 G C -1.4730
352 N C -1.3952
353 T C -0.7035
354 A C 0.0000
355 T C 0.5713
356 V C 1.4149
357 P C 0.4545
358 G C -0.1879
359 T C -0.5853
360 L C 0.0000
361 I C -0.1344
362 F C 0.0000
363 T C 0.0000
364 S C -0.5864
365 E C 0.0000
366 E C -1.1037
367 E C -0.7040
368 L C 0.0000
369 A C -0.5134
370 A C 0.0000
371 T C 0.0000
372 N C 0.0000
373 A C 0.0000
374 T C -0.4472
375 D C 0.0000
376 T C 0.0000
377 D C -1.1017
378 M C -0.5525
379 W C 0.0000
380 G C 0.0000
381 N C 0.0000
382 L C 0.0000
383 P C 0.0000
384 G C -0.7916
385 G C -1.1406
386 D C -2.1054
387 Q C 0.0000
388 S C -1.9731
389 N C -2.4826
390 S C -1.6810
391 N C -1.8124
392 L C -0.6101
393 P C 0.0000
394 T C -0.1936
395 V C -0.0769
396 D C -0.9146
397 R C -1.6581
398 L C 0.0000
399 T C -0.7201
400 A C -0.2310
401 L C 0.0000
402 G C 0.0000
403 A C 0.0000
404 V C 0.0000
405 P C 0.0000
406 G C 0.0000
407 M C 0.0000
408 V C 0.0000
409 W C 0.0000
410 Q C 0.0000
411 N C -0.3635
412 R C 0.0000
413 D C 0.0000
414 I C 0.0000
415 Y C 0.0000
416 Y C 0.0000
417 Q C 0.0000
418 G C 0.0000
419 P C 0.0000
420 I C 0.0000
421 W C 0.0000
422 A C 0.0000
423 K C -1.0001
424 I C 0.0000
425 P C 0.0000
426 H C -0.9512
427 T C -0.5964
428 D C -0.7357
429 G C 0.0000
430 H C -0.7178
431 F C 0.0000
432 H C -0.4722
433 P C -0.5413
434 S C -0.3490
435 P C 0.0000
436 L C 0.0000
437 I C 0.0000
438 G C 0.0000
439 G C -0.1921
440 F C 0.0000
441 G C -0.7617
442 L C 0.0000
443 K C -2.3878
444 H C -2.0031
445 P C 0.0000
446 P C 0.0000
447 P C 0.0000
448 Q C 0.0000
449 I C 0.0000
450 F C 0.0000
451 I C 0.0000
452 K C 0.0000
453 N C 0.0000
454 T C 0.0770
455 P C 0.0307
456 V C 0.3898
457 P C 0.0279
458 A C -0.3504
459 N C -1.2658
460 P C -0.5768
461 A C 0.0955
462 T C 0.1471
463 T C 0.7711
464 F C 1.7082
465 S C 0.7103
466 S C 0.2181
467 T C 0.0503
468 P C -0.0563
469 V C 0.5056
470 N C -0.7550
471 S C -0.5546
472 F C 0.1049
473 I C 0.5797
474 T C 0.2331
475 Q C 0.0000
476 Y C 0.2824
477 S C 0.0000
478 T C 0.1437
479 G C 0.0000
480 Q C -0.3925
481 V C 0.0000
482 S C 0.0000
483 V C 0.0000
484 Q C -1.2058
485 I C 0.0000
486 D C -1.3385
487 W C 0.0000
488 E C -1.3584
489 I C 0.0000
490 Q C -1.6674
491 K C -2.1631
492 E C -2.0945
493 R C -2.6049
494 S C -1.3781
495 K C -0.5935
496 R C -0.1478
497 W C 0.9224
498 N C -0.1316
499 P C -0.5845
500 E C -0.7908
501 V C -0.6634
502 Q C -0.9393
503 F C 0.0000
504 T C -0.8923
505 S C -0.8940
506 N C -1.4945
507 Y C -0.7008
508 G C -1.3171
509 Q C -1.9151
510 Q C -1.5117
511 N C -1.6158
512 S C -0.4656
513 L C 0.8653
514 L C 0.6910
515 W C 0.3133
516 A C 0.1603
517 P C -0.7078
518 D C -1.1156
519 A C -0.7164
520 A C -0.8628
521 G C -1.4650
522 K C -2.2372
523 Y C -1.1808
524 T C -0.8247
525 E C -0.4336
526 P C -0.5473
527 R C -0.5993
528 A C -0.3249
529 I C 0.0000
530 G C -0.0695
531 T C 0.0000
532 R C 0.0000
533 Y C -0.1259
534 L C 0.0000
535 T C 0.0000
536 H C -0.5089
537 H C 0.0000
538 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 -0.2397 4.0242 View CSV PDB
4.5 -0.2642 4.0181 View CSV PDB
5.0 -0.2939 4.0093 View CSV PDB
5.5 -0.3234 4.0006 View CSV PDB
6.0 -0.3461 3.9963 View CSV PDB
6.5 -0.3583 3.9997 View CSV PDB
7.0 -0.3614 4.0108 View CSV PDB
7.5 -0.3596 4.0274 View CSV PDB
8.0 -0.3552 4.0467 View CSV PDB
8.5 -0.3481 4.0669 View CSV PDB
9.0 -0.3375 4.0866 View CSV PDB