Project name: AAV4_3mer_M0

Status: done

Started: 2026-10-21 19:53:05
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                                          (00:11:53)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e75eaee480678a/tmp/folded.pdb                 (00:11:53)
[INFO]       Main:     Simulation completed successfully.                                          (00:40:33)
Show buried residues

Minimal score value
-3.495
Maximal score value
1.7083
Average score
-0.4668
Total score value
-729.6474

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 -0.5459
19 V A 0.6442
20 G A -0.3913
21 N A -1.2696
22 A A -1.0971
23 S A -1.1712
24 G A -1.4570
25 D A -1.7798
26 W A -0.8381
27 H A -1.4690
28 C A -1.1256
29 D A -1.9201
30 S A -1.0576
31 T A -0.5290
32 W A -0.5995
33 S A -1.1951
34 E A -2.5040
35 G A -1.9142
36 H A -1.5375
37 V A 0.0000
38 T A -0.6496
39 T A 0.0000
40 T A -0.9614
41 S A 0.0000
42 T A 0.0000
43 R A 0.0000
44 T A 0.2194
45 W A 0.0000
46 V A 0.9719
47 L A 0.0000
48 P A 0.1114
49 T A -0.2360
50 Y A -0.1979
51 N A -0.8119
52 N A -1.1766
53 H A -0.3587
54 L A 0.4279
55 Y A -0.1164
56 K A -1.3668
57 R A -0.8101
58 L A -0.4968
59 G A -1.0649
60 E A -1.2506
61 S A -1.0965
62 L A -0.6094
63 Q A -1.3758
64 S A 0.0000
65 N A -0.7893
66 T A 0.0000
67 Y A 0.0000
68 N A 0.0000
69 G A 0.0000
70 F A -0.1423
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 -0.3647
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 -1.1504
88 P A -1.2801
89 R A -2.3694
90 D A -1.8246
91 W A 0.0000
92 Q A -1.8572
93 R A -2.1496
94 L A 0.0000
95 I A 0.0000
96 N A -1.5060
97 N A -2.5052
98 N A 0.0000
99 W A -1.2701
100 G A 0.0000
101 M A 0.0000
102 R A -0.9804
103 P A 0.0000
104 K A -1.4380
105 A A -0.8243
106 M A 0.0000
107 R A -1.2807
108 V A 0.0000
109 K A -1.5184
110 I A 0.0000
111 F A 0.0000
112 N A -1.1836
113 I A 0.0000
114 Q A -0.9285
115 V A 0.0000
116 K A -0.5067
117 E A -0.0612
118 V A 0.4189
119 T A -0.1141
120 T A -1.0111
121 S A -1.6612
122 N A -2.1943
123 G A -2.0820
124 E A -2.5901
125 T A -1.0319
126 T A -0.0674
127 V A 0.7994
128 A A -0.0795
129 N A -1.0878
130 N A -0.5746
131 L A 0.3574
132 T A 0.0111
133 S A 0.0000
134 T A -0.5476
135 V A 0.0000
136 Q A -0.5237
137 I A 0.0000
138 F A 0.0000
139 A A -0.3550
140 D A 0.0000
141 S A -0.4276
142 S A -0.4352
143 Y A -0.4910
144 E A -0.5648
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 -0.1983
152 G A 0.0000
153 Q A 0.0000
154 E A -1.6515
155 G A -0.6075
156 S A -0.3890
157 L A 0.0000
158 P A -0.3436
159 P A -0.4499
160 F A -0.5709
161 P A -0.7713
162 N A -1.6304
163 D A -1.6367
164 V A 0.8734
165 F A 0.0000
166 M A 1.4511
167 V A 0.0000
168 P A 0.0000
169 Q A 0.0877
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 -0.4977
176 V A 0.0000
177 T A -0.9139
178 G A -0.8676
179 N A -1.0564
180 T A -1.0714
181 S A -1.2741
182 Q A -1.6763
183 Q A -2.1297
184 Q A -2.3287
185 T A -1.8696
186 D A -2.2522
187 R A -1.3925
188 N A -1.2383
189 A A -0.3202
190 F A 0.5012
191 Y A 0.0000
192 C A 0.3778
193 L A 0.0000
194 E A -0.8737
195 Y A 0.7070
196 F A 0.0000
197 P A -0.4350
198 S A -0.6516
199 Q A -0.9973
200 M A -0.2643
201 L A 0.0000
202 R A -1.5764
203 T A -1.2074
204 G A -1.1711
205 N A -1.6852
206 N A -1.7981
207 F A -1.3803
208 E A -2.0825
209 I A -0.8868
210 T A -0.7023
211 Y A -0.2897
212 S A -0.8767
213 F A 0.0000
214 E A -1.8113
215 K A -2.0626
216 V A 0.0000
217 P A -0.5859
218 F A -0.2292
219 H A 0.0000
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 0.2528
232 M A 0.0000
233 N A 0.0000
234 P A 0.0000
235 L A 0.2221
236 I A -0.5005
237 D A -1.4612
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 -0.3575
245 S A 0.0000
246 T A 0.0000
247 T A 0.0000
248 T A -0.5460
249 G A -0.7251
250 T A -0.7458
251 T A -0.7552
252 L A -0.7684
253 N A -1.5581
254 A A -0.9640
255 G A -0.9290
256 T A -0.7513
257 A A -1.1010
258 T A -0.3860
259 T A 0.0000
260 N A -0.0860
261 F A 0.0000
262 T A -0.9971
263 K A -1.4060
264 L A 0.0000
265 R A -2.2720
266 P A -1.0601
267 T A -0.7724
268 N A -0.9325
269 F A 0.0000
270 S A 0.0000
271 N A -0.5259
272 F A 0.0000
273 K A 0.0000
274 K A -0.1846
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 0.0000
287 F A 0.0000
288 S A -1.3026
289 K A -0.9111
290 T A -0.7626
291 A A -1.0280
292 N A -2.1432
293 Q A -2.3216
294 N A 0.0000
295 Y A -1.4009
296 K A -1.4243
297 I A 0.0000
298 P A 0.0000
299 A A -0.3969
300 T A -0.5425
301 G A -0.8401
302 S A -0.7038
303 D A -0.8565
304 S A -0.5281
305 L A 0.0000
306 I A -0.0573
307 K A -0.3356
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 -0.7711
316 G A -0.6653
317 R A 0.0000
318 W A -0.1087
319 S A -0.0065
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 -1.2101
331 G A -1.3480
332 P A -1.0303
333 A A -1.0011
334 D A -1.9096
335 S A -1.5199
336 K A -1.5363
337 F A 0.0000
338 S A 0.0000
339 N A -0.1483
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 -0.8490
346 G A -1.0610
347 P A -1.4872
348 K A -2.3456
349 Q A -1.7337
350 N A -2.2196
351 G A -1.7303
352 N A -1.6503
353 T A -0.7947
354 A A 0.0000
355 T A 0.5908
356 V A 1.4601
357 P A 0.4716
358 G A -0.1617
359 T A -0.5443
360 L A 0.0000
361 I A -0.1281
362 F A 0.0000
363 T A 0.0000
364 S A -0.8543
365 E A 0.0000
366 E A -1.9802
367 E A -1.1846
368 L A 0.0000
369 A A -0.7622
370 A A 0.0000
371 T A 0.0000
372 N A 0.0000
373 A A 0.0000
374 T A -0.5368
375 D A 0.0000
376 T A -0.6259
377 D A -0.8918
378 M A -0.3448
379 W A 0.0000
380 G A 0.0000
381 N A 0.0000
382 L A 0.0000
383 P A 0.0000
384 G A -0.8785
385 G A -1.2244
386 D A -2.0721
387 Q A 0.0000
388 S A -1.9222
389 N A -2.4483
390 S A -1.4971
391 N A -1.6621
392 L A -0.7283
393 P A 0.0000
394 T A -0.4243
395 V A -0.1863
396 D A -1.2969
397 R A -1.2367
398 L A 0.0000
399 T A -0.5761
400 A A -0.1257
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 -0.3522
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 -0.9872
424 I A 0.0000
425 P A 0.0000
426 H A -0.9268
427 T A -0.6055
428 D A -0.7296
429 G A 0.0000
430 H A -0.9171
431 F A 0.0000
432 H A -0.5515
433 P A -0.5830
434 S A -0.3550
435 P A 0.0000
436 L A 0.0000
437 I A 0.0000
438 G A 0.0000
439 G A -0.1425
440 F A 0.0000
441 G A -0.7375
442 L A 0.0000
443 K A -2.3611
444 H A -1.9852
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 0.1473
455 P A 0.0294
456 V A 0.3554
457 P A 0.0622
458 A A -0.3085
459 N A -1.2655
460 P A -0.5225
461 A A 0.1351
462 T A 0.1412
463 T A 0.7709
464 F A 1.7083
465 S A 0.7446
466 S A 0.2579
467 T A 0.1209
468 P A 0.0831
469 V A 0.7912
470 N A -0.6024
471 S A -0.4539
472 F A 0.1359
473 I A 0.6124
474 T A 0.2838
475 Q A 0.0000
476 Y A 0.3433
477 S A 0.0000
478 T A 0.1636
479 G A 0.0000
480 Q A -0.3714
481 V A 0.0000
482 S A -0.9271
483 V A 0.0000
484 Q A -1.0190
485 I A 0.0000
486 D A -0.8343
487 W A 0.0000
488 E A -1.3821
489 I A 0.0000
490 Q A -2.3920
491 K A -3.4950
492 E A -2.8692
493 R A -2.9155
494 S A -1.2950
495 K A -0.1964
496 R A 0.0000
497 W A 1.1532
498 N A -0.1577
499 P A -0.6079
500 E A -0.8274
501 V A -0.7581
502 Q A -0.8379
503 F A 0.0000
504 T A -0.8593
505 S A -0.8573
506 N A -1.5132
507 Y A -0.7188
508 G A -1.3276
509 Q A -1.9074
510 Q A -1.4746
511 N A -1.6068
512 S A -0.4709
513 L A 0.8782
514 L A 0.7318
515 W A 0.3012
516 A A 0.1709
517 P A -0.7363
518 D A -1.1626
519 A A -0.7440
520 A A -0.8829
521 G A -1.4785
522 K A -2.2329
523 Y A -1.2085
524 T A -0.8277
525 E A -0.4434
526 P A -0.4892
527 R A -0.5681
528 A A 0.0000
529 I A 0.0000
530 G A -0.0906
531 T A 0.0000
532 R A 0.0000
533 Y A -0.4412
534 L A 0.0000
535 T A 0.0000
536 H A -0.5316
537 H A 0.0000
538 L A 0.0000
18 G B -0.5441
19 V B 0.6412
20 G B -0.3923
21 N B -1.2780
22 A B -1.1089
23 S B -1.2098
24 G B -1.4977
25 D B -1.7825
26 W B -0.8217
27 H B -1.4422
28 C B -1.0767
29 D B -1.8974
30 S B -1.0291
31 T B -0.5069
32 W B -0.5960
33 S B -1.1878
34 E B -2.2531
35 G B -1.5831
36 H B -1.3410
37 V B 0.0000
38 T B -0.5705
39 T B 0.0000
40 T B -0.9180
41 S B 0.0000
42 T B 0.0000
43 R B 0.0000
44 T B 0.2040
45 W B 0.0000
46 V B 1.0135
47 L B 0.0000
48 P B 0.1277
49 T B -0.2339
50 Y B -0.1951
51 N B -0.8070
52 N B -1.1813
53 H B -0.3633
54 L B 0.4648
55 Y B -0.1572
56 K B -1.4134
57 R B -1.0277
58 L B -0.5285
59 G B -1.0045
60 E B -1.2619
61 S B -1.1369
62 L B -0.6953
63 Q B -1.4225
64 S B 0.0000
65 N B -0.8246
66 T B 0.0000
67 Y B 0.0000
68 N B 0.0000
69 G B 0.0000
70 F B -0.1984
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 -0.3620
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 -1.1465
88 P B -1.2774
89 R B -2.3691
90 D B -1.8307
91 W B 0.0000
92 Q B -1.7938
93 R B -2.0917
94 L B 0.0000
95 I B 0.0000
96 N B -1.1749
97 N B -1.8255
98 N B 0.0000
99 W B 0.0000
100 G B 0.0000
101 M B 0.0000
102 R B -0.9199
103 P B 0.0000
104 K B -1.3583
105 A B -0.7535
106 M B 0.0000
107 R B -1.2481
108 V B 0.0000
109 K B -1.5458
110 I B 0.0000
111 F B 0.0000
112 N B -1.2107
113 I B 0.0000
114 Q B -0.9313
115 V B 0.0000
116 K B -0.5924
117 E B -0.2005
118 V B 0.3401
119 T B -0.1438
120 T B -1.0111
121 S B -1.6598
122 N B -2.1950
123 G B -2.0811
124 E B -2.5887
125 T B -1.0348
126 T B -0.0946
127 V B 0.7403
128 A B -0.1407
129 N B -1.1499
130 N B -0.6458
131 L B 0.3067
132 T B 0.0014
133 S B 0.0000
134 T B -0.5630
135 V B 0.0000
136 Q B -0.5243
137 I B 0.0000
138 F B 0.0000
139 A B -0.3685
140 D B 0.0000
141 S B -0.4000
142 S B -0.6320
143 Y B -0.4986
144 E B -0.5791
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 -0.1651
152 G B 0.0000
153 Q B 0.0000
154 E B -1.2841
155 G B -0.5103
156 S B -0.3324
157 L B 0.0000
158 P B -0.3291
159 P B -0.4417
160 F B -0.5653
161 P B -0.7625
162 N B -1.6436
163 D B -1.6718
164 V B 0.8137
165 F B 0.0000
166 M B 1.4914
167 V B 0.0000
168 P B 0.0000
169 Q B 0.0939
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 -0.3447
176 V B 0.0000
177 T B -0.8219
178 G B -0.8815
179 N B -1.0898
180 T B -1.0996
181 S B -1.1971
182 Q B -1.5268
183 Q B -1.8082
184 Q B -1.6727
185 T B -1.5314
186 D B -2.0866
187 R B -1.2392
188 N B 0.0000
189 A B -0.1806
190 F B 0.5384
191 Y B 0.0000
192 C B 0.4866
193 L B 0.0000
194 E B -0.5570
195 Y B 0.8637
196 F B 0.0000
197 P B -0.3767
198 S B -0.6056
199 Q B -1.0524
200 M B -0.3747
201 L B 0.0000
202 R B -1.5573
203 T B -1.1958
204 G B -1.1717
205 N B -1.7474
206 N B -1.8903
207 F B 0.0000
208 E B -2.1548
209 I B -0.9337
210 T B -0.6955
211 Y B -0.2911
212 S B -0.8572
213 F B 0.0000
214 E B -1.8366
215 K B -2.0617
216 V B 0.0000
217 P B -0.5592
218 F B -0.1717
219 H B 0.0000
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 0.2372
232 M B 0.0000
233 N B 0.0000
234 P B 0.0000
235 L B 0.3305
236 I B -0.2589
237 D B -0.9957
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 -0.3691
245 S B 0.0000
246 T B 0.0000
247 T B 0.0000
248 T B -0.5389
249 G B -0.7199
250 T B -0.7365
251 T B -0.7382
252 L B -0.7250
253 N B -1.5128
254 A B -0.9472
255 G B -0.9334
256 T B -0.7484
257 A B -1.0838
258 T B -0.3810
259 T B 0.0000
260 N B -0.0945
261 F B 0.0000
262 T B -0.8413
263 K B -1.1387
264 L B 0.0000
265 R B -1.6467
266 P B -0.7695
267 T B -0.6241
268 N B -0.7747
269 F B 0.0000
270 S B 0.0000
271 N B -0.4718
272 F B 0.0000
273 K B 0.0000
274 K B -0.1852
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 -0.9321
287 F B 0.0000
288 S B -1.4973
289 K B -1.0351
290 T B -0.8315
291 A B -1.0382
292 N B -2.1319
293 Q B -2.3735
294 N B 0.0000
295 Y B -1.5129
296 K B -1.6141
297 I B 0.0000
298 P B 0.0000
299 A B -0.3888
300 T B -0.5025
301 G B -0.7568
302 S B -0.6649
303 D B -0.8603
304 S B -0.5051
305 L B 0.0000
306 I B -0.0689
307 K B -0.3164
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 -0.8215
316 G B -0.6834
317 R B 0.0000
318 W B -0.1164
319 S B -0.0103
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 -1.3173
331 G B -1.4072
332 P B -1.0855
333 A B -1.0729
334 D B -2.0686
335 S B -1.7556
336 K B -2.0139
337 F B 0.0000
338 S B 0.0000
339 N B -0.1616
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 -0.8977
346 G B -1.0549
347 P B -1.4680
348 K B -2.3283
349 Q B -1.8089
350 N B -2.3345
351 G B -1.9765
352 N B -2.1719
353 T B -1.0239
354 A B 0.0000
355 T B 0.5954
356 V B 1.4623
357 P B 0.4705
358 G B -0.1631
359 T B -0.5329
360 L B 0.0000
361 I B -0.1380
362 F B 0.0000
363 T B 0.0000
364 S B -0.8327
365 E B 0.0000
366 E B -1.9058
367 E B -1.1388
368 L B 0.0000
369 A B -0.7488
370 A B 0.0000
371 T B 0.0000
372 N B 0.0000
373 A B 0.0000
374 T B -0.5217
375 D B 0.0000
376 T B 0.0000
377 D B -0.9306
378 M B -0.3300
379 W B 0.0000
380 G B 0.0000
381 N B 0.0000
382 L B 0.0000
383 P B 0.0000
384 G B -0.8957
385 G B -1.0730
386 D B -1.7648
387 Q B 0.0000
388 S B -1.8303
389 N B -2.4227
390 S B -1.6025
391 N B -1.5738
392 L B -0.6312
393 P B 0.0000
394 T B -0.4290
395 V B -0.3208
396 D B -1.2967
397 R B -1.1965
398 L B 0.0000
399 T B -0.5532
400 A B -0.1188
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 -0.3676
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 -0.9763
424 I B 0.0000
425 P B 0.0000
426 H B -0.9769
427 T B -0.6228
428 D B -0.7278
429 G B 0.0000
430 H B -0.9103
431 F B 0.0000
432 H B -0.5540
433 P B -0.5786
434 S B -0.3609
435 P B 0.0000
436 L B 0.0000
437 I B 0.0000
438 G B 0.0000
439 G B -0.1420
440 F B 0.0000
441 G B -0.7441
442 L B 0.0000
443 K B -2.3715
444 H B -1.9868
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 0.1327
455 P B 0.0199
456 V B 0.3235
457 P B -0.0143
458 A B -0.3744
459 N B -1.2813
460 P B -0.5685
461 A B 0.1106
462 T B 0.1410
463 T B 0.7695
464 F B 1.7083
465 S B 0.7129
466 S B 0.2253
467 T B 0.0617
468 P B -0.0364
469 V B 0.5429
470 N B -0.7394
471 S B -0.5727
472 F B 0.0453
473 I B 0.5347
474 T B 0.2205
475 Q B 0.0000
476 Y B 0.3075
477 S B 0.0000
478 T B 0.1734
479 G B 0.0000
480 Q B -0.3759
481 V B 0.0000
482 S B -0.9088
483 V B 0.0000
484 Q B -0.9618
485 I B 0.0000
486 D B 0.0000
487 W B 0.0000
488 E B -1.2010
489 I B 0.0000
490 Q B -1.6541
491 K B -2.0696
492 E B -1.9187
493 R B -2.5009
494 S B -1.3151
495 K B -0.6330
496 R B -0.1860
497 W B 0.8910
498 N B -0.1872
499 P B -0.5880
500 E B -0.7947
501 V B -0.6310
502 Q B -0.6581
503 F B 0.0000
504 T B -0.8076
505 S B -0.8615
506 N B -1.5085
507 Y B -0.7374
508 G B -1.3417
509 Q B -1.9380
510 Q B -1.5507
511 N B -1.6468
512 S B -0.5120
513 L B 0.8293
514 L B 0.6581
515 W B 0.2907
516 A B 0.1510
517 P B -0.7495
518 D B -1.1809
519 A B -0.7476
520 A B -0.8846
521 G B -1.4800
522 K B -2.2325
523 Y B -1.2138
524 T B -0.8334
525 E B -0.4628
526 P B -0.5202
527 R B -0.6305
528 A B 0.0000
529 I B 0.0000
530 G B -0.0937
531 T B 0.0000
532 R B 0.0000
533 Y B -0.3657
534 L B 0.0000
535 T B 0.0000
536 H B -0.5519
537 H B 0.0000
538 L B 0.0000
18 G C -0.5390
19 V C 0.6462
20 G C -0.3948
21 N C -1.2755
22 A C -1.1376
23 S C -1.2605
24 G C -1.5313
25 D C -1.7847
26 W C -0.8255
27 H C -1.4580
28 C C -1.1073
29 D C -1.9115
30 S C -1.0563
31 T C -0.5329
32 W C -0.6093
33 S C -1.1980
34 E C -2.4740
35 G C -1.8676
36 H C -1.5152
37 V C 0.0000
38 T C -0.6503
39 T C 0.0000
40 T C -0.9547
41 S C 0.0000
42 T C 0.0000
43 R C 0.0000
44 T C 0.2080
45 W C 0.0000
46 V C 0.9524
47 L C 0.0000
48 P C 0.1167
49 T C -0.2331
50 Y C -0.1699
51 N C -0.6493
52 N C -1.1808
53 H C -0.3942
54 L C 0.3444
55 Y C -0.0988
56 K C -1.1893
57 R C -1.2174
58 L C -0.5983
59 G C -1.0426
60 E C -1.2821
61 S C -1.1569
62 L C -0.7240
63 Q C -1.4336
64 S C 0.0000
65 N C -0.8412
66 T C 0.0000
67 Y C 0.0000
68 N C 0.0000
69 G C 0.0000
70 F C -0.2712
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 -0.3397
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 -1.1485
88 P C -1.2778
89 R C -2.3681
90 D C -1.8275
91 W C 0.0000
92 Q C -1.8472
93 R C -2.1547
94 L C 0.0000
95 I C 0.0000
96 N C -1.4819
97 N C -2.4461
98 N C 0.0000
99 W C -1.2083
100 G C 0.0000
101 M C 0.0000
102 R C -0.9579
103 P C 0.0000
104 K C -1.4249
105 A C -0.8182
106 M C 0.0000
107 R C -1.2772
108 V C 0.0000
109 K C -1.5713
110 I C 0.0000
111 F C 0.0000
112 N C -1.2450
113 I C 0.0000
114 Q C -0.9403
115 V C 0.0000
116 K C -0.6149
117 E C -0.2296
118 V C 0.3187
119 T C -0.1544
120 T C -1.0115
121 S C -1.6581
122 N C -2.1958
123 G C -2.0807
124 E C -2.5895
125 T C -1.0430
126 T C -0.1140
127 V C 0.7026
128 A C -0.1625
129 N C -1.1610
130 N C -0.6486
131 L C 0.3202
132 T C 0.0117
133 S C 0.0000
134 T C -0.6141
135 V C 0.0000
136 Q C -0.5785
137 I C 0.0000
138 F C 0.0000
139 A C -0.3390
140 D C 0.0000
141 S C -0.4281
142 S C -0.4378
143 Y C -0.5304
144 E C -0.6904
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 -0.1291
152 G C 0.0000
153 Q C 0.0000
154 E C -1.1144
155 G C -0.4635
156 S C -0.3220
157 L C 0.0000
158 P C -0.3219
159 P C -0.4430
160 F C -0.5636
161 P C -0.7594
162 N C -1.6259
163 D C -1.6337
164 V C 0.8514
165 F C 0.0000
166 M C 1.3251
167 V C 0.0000
168 P C 0.0000
169 Q C 0.0899
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 -0.8245
178 G C -0.8861
179 N C -1.0830
180 T C -1.1015
181 S C -1.1851
182 Q C -1.5231
183 Q C -1.7728
184 Q C -1.5882
185 T C -1.4996
186 D C -2.0449
187 R C -1.2236
188 N C 0.0000
189 A C -0.3258
190 F C 0.2808
191 Y C 0.0000
192 C C 0.3467
193 L C 0.0000
194 E C -0.5499
195 Y C 0.7621
196 F C 0.0000
197 P C -0.3829
198 S C -0.6247
199 Q C -1.0961
200 M C -0.5853
201 L C 0.0000
202 R C -1.6293
203 T C -1.2282
204 G C -1.2201
205 N C -1.8377
206 N C -2.0870
207 F C -1.5279
208 E C -2.1318
209 I C -0.8732
210 T C -0.6960
211 Y C -0.2863
212 S C -0.8769
213 F C 0.0000
214 E C -1.8316
215 K C -2.0659
216 V C 0.0000
217 P C -0.5776
218 F C -0.1972
219 H C 0.0000
220 S C 0.0000
221 M C 0.0000
222 Y C 0.0000
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 0.2318
232 M C 0.0000
233 N C 0.0000
234 P C 0.0000
235 L C 0.2375
236 I C -0.5203
237 D C -1.4715
238 Q C 0.0000
239 Y C 0.0000
240 L C 0.0000
241 W C 0.0000
242 G C 0.0000
243 L C 0.0000
244 Q C -0.3718
245 S C 0.0000
246 T C 0.0000
247 T C 0.0000
248 T C -0.5488
249 G C -0.7393
250 T C -0.7416
251 T C -0.7043
252 L C -0.6307
253 N C -1.2613
254 A C -0.8373
255 G C -0.9053
256 T C -0.7287
257 A C -1.0578
258 T C -0.3779
259 T C 0.0000
260 N C -0.0881
261 F C 0.0000
262 T C -0.8768
263 K C -1.3032
264 L C 0.0000
265 R C -2.2024
266 P C -0.9924
267 T C -0.7164
268 N C -0.8842
269 F C 0.0000
270 S C 0.0000
271 N C -0.5023
272 F C 0.0000
273 K C 0.0000
274 K C -0.1890
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 0.0000
287 F C 0.0000
288 S C -1.2987
289 K C -0.9112
290 T C -0.7640
291 A C -1.0283
292 N C -2.1419
293 Q C -2.3183
294 N C 0.0000
295 Y C -1.4491
296 K C -1.5162
297 I C 0.0000
298 P C 0.0000
299 A C -0.3803
300 T C -0.4967
301 G C -0.7473
302 S C -0.6549
303 D C -0.8444
304 S C -0.4916
305 L C 0.0000
306 I C -0.0526
307 K C -0.3218
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 -0.7954
316 G C -0.6736
317 R C 0.0000
318 W C -0.1091
319 S C -0.0083
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 -1.1249
331 G C -1.2596
332 P C -0.9754
333 A C -0.9935
334 D C -1.9045
335 S C -1.5158
336 K C -1.5305
337 F C 0.0000
338 S C 0.0000
339 N C -0.1504
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 -0.8586
346 G C -1.0521
347 P C -1.4571
348 K C -2.3229
349 Q C -1.7581
350 N C -2.2655
351 G C -1.8298
352 N C -1.8033
353 T C -0.8820
354 A C 0.0000
355 T C 0.5893
356 V C 1.4586
357 P C 0.4700
358 G C -0.1646
359 T C -0.5342
360 L C 0.0000
361 I C -0.1361
362 F C 0.0000
363 T C 0.0000
364 S C -0.7597
365 E C 0.0000
366 E C -1.6925
367 E C -1.0328
368 L C 0.0000
369 A C -0.6680
370 A C 0.0000
371 T C 0.0000
372 N C 0.0000
373 A C 0.0000
374 T C -0.4942
375 D C 0.0000
376 T C -0.6335
377 D C -0.9682
378 M C -0.4956
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 -0.9629
385 G C -1.0836
386 D C -1.7315
387 Q C 0.0000
388 S C -1.8262
389 N C -2.3959
390 S C -1.5799
391 N C -1.5753
392 L C -0.5915
393 P C 0.0000
394 T C -0.4431
395 V C -0.5006
396 D C -1.6929
397 R C -1.9186
398 L C 0.0000
399 T C -0.7557
400 A C -0.2110
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 -0.3619
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 -0.8719
424 I C -0.8904
425 P C 0.0000
426 H C -0.8877
427 T C -0.5937
428 D C -0.7550
429 G C 0.0000
430 H C -0.8988
431 F C 0.0000
432 H C -0.5552
433 P C -0.5345
434 S C -0.3309
435 P C 0.0000
436 L C 0.0000
437 I C 0.0000
438 G C 0.0000
439 G C -0.1423
440 F C 0.0000
441 G C -0.6765
442 L C 0.0000
443 K C -2.2889
444 H C -1.9500
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 0.0935
455 P C 0.0339
456 V C 0.3407
457 P C 0.0112
458 A C -0.3499
459 N C -1.2708
460 P C -0.5629
461 A C 0.1103
462 T C 0.1403
463 T C 0.7706
464 F C 1.7083
465 S C 0.7119
466 S C 0.2244
467 T C 0.0600
468 P C -0.0402
469 V C 0.5454
470 N C -0.7658
471 S C -0.5465
472 F C 0.1048
473 I C 0.5654
474 T C 0.2306
475 Q C 0.0000
476 Y C 0.2906
477 S C 0.0000
478 T C 0.1499
479 G C 0.0000
480 Q C -0.4009
481 V C 0.0000
482 S C -0.9246
483 V C 0.0000
484 Q C -1.0172
485 I C 0.0000
486 D C -0.8278
487 W C 0.0000
488 E C -1.3651
489 I C 0.0000
490 Q C -2.2690
491 K C -3.3447
492 E C -2.7746
493 R C -2.8436
494 S C -1.2501
495 K C -0.1890
496 R C 0.0000
497 W C 1.1420
498 N C -0.1838
499 P C -0.6264
500 E C -0.8448
501 V C -0.7571
502 Q C -0.8386
503 F C 0.0000
504 T C -0.8571
505 S C -0.8753
506 N C -1.5036
507 Y C -0.7070
508 G C -1.3170
509 Q C -1.8981
510 Q C -1.4705
511 N C -1.5916
512 S C -0.4409
513 L C 0.8742
514 L C 0.6885
515 W C 0.2887
516 A C 0.1595
517 P C -0.7353
518 D C -1.1426
519 A C -0.7282
520 A C -0.8780
521 G C -1.4722
522 K C -2.2239
523 Y C -1.2109
524 T C -0.8279
525 E C -0.4634
526 P C -0.5190
527 R C -0.6361
528 A C 0.0000
529 I C 0.0000
530 G C -0.0958
531 T C 0.0000
532 R C 0.0000
533 Y C -0.4308
534 L C 0.0000
535 T C 0.0000
536 H C -0.5329
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 -0.254 4.0701 View CSV PDB
4.5 -0.28 4.0657 View CSV PDB
5.0 -0.3118 4.0586 View CSV PDB
5.5 -0.3434 4.0507 View CSV PDB
6.0 -0.3685 4.046 View CSV PDB
6.5 -0.3827 4.0473 View CSV PDB
7.0 -0.3871 4.055 View CSV PDB
7.5 -0.3856 4.0679 View CSV PDB
8.0 -0.3809 4.084 View CSV PDB
8.5 -0.3732 4.1011 View CSV PDB
9.0 -0.3618 4.1178 View CSV PDB