Project name: AAV4_3mer_M3

Status: done

Started: 2026-10-21 19:53:49
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                                          (00:10:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/46cf3759d55298/tmp/folded.pdb                 (00:10:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:40:43)
Show buried residues

Minimal score value
-2.8356
Maximal score value
1.7085
Average score
-0.4525
Total score value
-707.276

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 -0.5355
19 V A 0.6387
20 G A -0.4101
21 N A -1.2809
22 A A -1.1496
23 S A -1.2697
24 G A -1.4756
25 D A -1.6828
26 W A -0.6233
27 H A -1.3670
28 C A -1.0374
29 D A -1.8552
30 S A -1.0089
31 T A -0.5651
32 W A -0.5932
33 S A -1.2179
34 E A -2.3760
35 G A -1.7408
36 H A -1.6048
37 V A 0.0000
38 T A -0.7645
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 0.2616
45 W A 0.0000
46 V A 1.0196
47 L A 0.0000
48 P A 0.1408
49 T A -0.1882
50 Y A -0.0917
51 N A -0.4799
52 N A -1.0747
53 H A -0.2189
54 L A 0.6017
55 Y A 0.0785
56 K A -1.0193
57 R A -1.0911
58 L A -0.6106
59 G A -0.9694
60 E A -1.1039
61 S A -0.9789
62 L A -0.4794
63 Q A -1.2937
64 S A 0.0000
65 N A -0.6995
66 T A 0.0000
67 Y A 0.0000
68 N A 0.0000
69 G A 0.0000
70 F A -0.3076
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 -0.3254
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 -1.0408
88 P A -1.2486
89 R A -2.3537
90 D A 0.0000
91 W A 0.0000
92 Q A -1.9902
93 R A -2.1114
94 L A 0.0000
95 I A 0.0000
96 N A 0.0000
97 N A -2.0701
98 N A 0.0000
99 W A -0.9393
100 G A 0.0000
101 M A 0.0000
102 R A -0.9284
103 P A 0.0000
104 K A -1.6127
105 A A -0.8588
106 M A 0.0000
107 R A -0.9698
108 V A 0.0000
109 K A -1.5535
110 I A 0.0000
111 F A 0.0000
112 N A -1.2887
113 I A 0.0000
114 Q A -0.9849
115 V A 0.0000
116 K A -0.6438
117 E A -0.2351
118 V A 0.3431
119 T A -0.1166
120 T A -0.9911
121 S A -1.6436
122 N A -2.1907
123 G A -2.0643
124 E A -2.5793
125 T A -1.0034
126 T A -0.0799
127 V A 0.7836
128 A A -0.1485
129 N A -1.1867
130 N A -0.6938
131 L A 0.2357
132 T A -0.0138
133 S A 0.0000
134 T A -0.5619
135 V A 0.0000
136 Q A -0.5424
137 I A 0.0000
138 F A 0.0000
139 A A -0.3607
140 D A 0.0000
141 S A -0.4146
142 S A -0.6699
143 Y A -0.5927
144 E A -0.8411
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 -0.1169
152 G A 0.0000
153 Q A 0.0000
154 E A -1.2881
155 G A -0.4623
156 S A -0.3188
157 L A 0.0000
158 P A -0.2739
159 P A -0.4334
160 F A -0.5636
161 P A -0.7519
162 N A -1.5938
163 D A -1.5558
164 V A 0.9539
165 F A 0.9355
166 M A 1.3464
167 V A 0.0000
168 P A 0.0000
169 Q A 0.0743
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 -0.8598
178 G A -0.8513
179 N A -1.0089
180 T A -0.9203
181 S A -1.1031
182 Q A -1.4152
183 Q A -1.7302
184 Q A -1.5681
185 T A -1.4898
186 D A -2.0457
187 R A -1.2340
188 N A 0.0000
189 A A 0.0000
190 F A 0.2866
191 Y A 0.0000
192 C A 0.0000
193 L A 0.0000
194 E A -0.4589
195 Y A 0.8311
196 F A 0.0000
197 P A -0.3525
198 S A -0.5887
199 Q A -1.0420
200 M A -0.4879
201 L A 0.0000
202 R A -1.6246
203 T A -1.2577
204 G A -1.2450
205 N A -1.7991
206 N A -2.1260
207 F A -1.5134
208 E A -2.0982
209 I A -0.7862
210 T A -0.5430
211 Y A -0.2005
212 S A -0.8849
213 F A 0.0000
214 E A -1.8728
215 K A -2.0891
216 V A 0.0000
217 P A -0.5752
218 F A -0.1289
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 0.2299
232 M A 0.0000
233 N A 0.0000
234 P A 0.0000
235 L A 0.3388
236 I A -0.2465
237 D A -0.9828
238 Q A 0.0000
239 Y A 0.0000
240 L A 0.0000
241 W A 0.0000
242 G A -0.2671
243 L A 0.0000
244 Q A -0.3712
245 S A 0.0000
246 T A 0.0000
247 T A 0.0000
248 T A -0.5470
249 G A -0.7431
250 T A -0.7671
251 T A -0.7703
252 L A -0.7039
253 N A -1.4748
254 A A -0.9726
255 G A -0.9624
256 T A -0.7772
257 A A -1.1034
258 T A -0.3417
259 T A 0.0000
260 N A -0.0274
261 F A 0.0000
262 T A -0.7636
263 K A -0.9734
264 L A 0.0000
265 R A -1.3286
266 P A -0.5171
267 T A -0.5069
268 N A -0.6037
269 F A 0.0000
270 S A 0.0000
271 N A -0.4109
272 F A 0.0000
273 K A 0.0000
274 K A -0.1866
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 -1.2467
289 K A -0.8128
290 T A -0.6859
291 A A -0.9378
292 N A -2.0624
293 Q A -2.1343
294 N A 0.0000
295 Y A -1.5855
296 K A -1.5447
297 I A 0.0000
298 P A 0.0000
299 A A -0.3459
300 T A -0.5021
301 G A -0.8415
302 S A -0.7072
303 D A -0.8967
304 S A -0.5217
305 L A 0.0000
306 I A -0.0282
307 K A -0.2991
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 -0.7618
316 G A -0.6627
317 R A 0.0000
318 W A -0.0722
319 S A 0.0165
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 -0.9654
331 G A -1.0903
332 P A -0.8909
333 A A -0.9042
334 D A -1.8368
335 S A -1.4259
336 K A -1.4520
337 F A 0.0000
338 S A 0.0000
339 N A -0.1686
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 -0.8170
346 G A -1.0529
347 P A -1.4776
348 K A -2.2630
349 Q A -1.7774
350 N A -2.2148
351 G A -1.5380
352 N A -1.5684
353 T A -0.7822
354 A A 0.0000
355 T A 0.5410
356 V A 1.3391
357 P A 0.4322
358 G A -0.2369
359 T A -0.6591
360 L A 0.0000
361 I A -0.1240
362 F A 0.0000
363 T A 0.0000
364 S A -0.5896
365 E A 0.0000
366 E A -1.1378
367 E A -0.7705
368 L A 0.0000
369 A A -0.5215
370 A A 0.0000
371 T A 0.0000
372 N A 0.0000
373 A A 0.0000
374 T A -0.4342
375 D A 0.0000
376 T A -0.6922
377 D A -1.0239
378 M A -0.4466
379 W A 0.0000
380 G A 0.0000
381 N A -0.7255
382 L A 0.0000
383 P A 0.0000
384 G A -1.0641
385 G A -1.0555
386 D A -1.8219
387 Q A 0.0000
388 S A -1.8216
389 N A -2.3955
390 S A -1.6296
391 N A -1.6939
392 L A -0.3034
393 P A 0.0000
394 T A -0.2924
395 V A -0.2209
396 D A -1.4614
397 R A -1.6622
398 L A 0.0000
399 T A -0.6115
400 A A -0.1779
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 -0.3629
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 -1.2918
427 T A -0.8159
428 D A -0.8535
429 G A 0.0000
430 H A -0.9700
431 F A 0.0000
432 H A -0.5662
433 P A -0.5703
434 S A -0.3494
435 P A 0.0000
436 L A 0.0000
437 I A 0.0000
438 G A 0.0000
439 G A -0.1288
440 F A 0.0000
441 G A -0.6976
442 L A 0.0000
443 K A -2.3748
444 H A -1.9409
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 0.1260
455 P A -0.0453
456 V A 0.4445
457 P A 0.0411
458 A A -0.3370
459 N A -1.2590
460 P A -0.5826
461 A A 0.0922
462 T A 0.1393
463 T A 0.7668
464 F A 1.7085
465 S A 0.6917
466 S A 0.2001
467 T A 0.0212
468 P A -0.1101
469 V A 0.4002
470 N A -0.8168
471 S A -0.5738
472 F A 0.1013
473 I A 0.6222
474 T A 0.2649
475 Q A 0.0000
476 Y A 0.2965
477 S A 0.0000
478 T A 0.1653
479 G A 0.0000
480 Q A -0.3945
481 V A 0.0000
482 S A -0.8478
483 V A 0.0000
484 Q A -0.9432
485 I A 0.0000
486 D A -1.0080
487 W A 0.0000
488 E A -1.2656
489 I A 0.0000
490 Q A -1.9868
491 K A -2.8356
492 E A -2.4491
493 R A -2.7871
494 S A -1.4302
495 K A -0.6131
496 R A -0.1245
497 W A 1.0062
498 N A -0.1068
499 P A -0.5452
500 E A -0.7204
501 V A -0.5731
502 Q A -0.7688
503 F A 0.0000
504 T A -0.8924
505 S A -0.8968
506 N A -1.4937
507 Y A -0.6651
508 G A -1.2888
509 Q A -1.8604
510 Q A -1.3984
511 N A -1.5679
512 S A -0.4261
513 L A 0.9065
514 L A 0.7174
515 W A 0.3092
516 A A 0.1594
517 P A -0.7249
518 D A -1.1636
519 A A -0.7301
520 A A -0.8776
521 G A -1.4711
522 K A -2.2386
523 Y A -1.2392
524 T A -0.8380
525 E A -0.2764
526 P A -0.5320
527 R A -0.6005
528 A A 0.0000
529 I A 0.0000
530 G A -0.0921
531 T A 0.0000
532 R A 0.0000
533 Y A -0.2787
534 L A 0.0000
535 T A 0.0000
536 H A -0.6318
537 H A 0.0000
538 L A 0.0000
18 G B -0.5429
19 V B 0.6475
20 G B -0.4121
21 N B -1.2724
22 A B -1.1185
23 S B -1.2021
24 G B -1.3989
25 D B -1.6577
26 W B -0.6112
27 H B -1.3544
28 C B -1.0394
29 D B -1.8617
30 S B -1.0773
31 T B -0.6273
32 W B -0.7314
33 S B -1.2598
34 E B -2.3840
35 G B -1.7480
36 H B -1.6557
37 V B 0.0000
38 T B -0.7599
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 0.2753
45 W B 0.0000
46 V B 1.0898
47 L B 0.0000
48 P B 0.1743
49 T B -0.1892
50 Y B -0.0956
51 N B -0.4729
52 N B -1.0836
53 H B -0.2292
54 L B 0.5901
55 Y B 0.1042
56 K B -0.9279
57 R B -1.0143
58 L B -0.5710
59 G B -0.8551
60 E B -1.1460
61 S B -1.0155
62 L B -0.5238
63 Q B -1.3218
64 S B 0.0000
65 N B -0.7278
66 T B 0.0000
67 Y B 0.0000
68 N B 0.0000
69 G B 0.0000
70 F B -0.2617
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 -0.3437
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 -1.1825
88 P B -1.3213
89 R B -2.4879
90 D B -1.8256
91 W B 0.0000
92 Q B -1.9805
93 R B -2.4967
94 L B 0.0000
95 I B 0.0000
96 N B -1.3273
97 N B -2.0502
98 N B 0.0000
99 W B -0.9145
100 G B 0.0000
101 M B 0.0000
102 R B -0.9267
103 P B 0.0000
104 K B -1.5469
105 A B -0.9305
106 M B 0.0000
107 R B -1.4915
108 V B 0.0000
109 K B -1.5197
110 I B 0.0000
111 F B 0.0000
112 N B -1.1941
113 I B 0.0000
114 Q B -0.9303
115 V B 0.0000
116 K B -0.6317
117 E B -0.2997
118 V B 0.3239
119 T B -0.1380
120 T B -1.0012
121 S B -1.6482
122 N B -2.1926
123 G B -2.0666
124 E B -2.5824
125 T B -1.0178
126 T B -0.0961
127 V B 0.7544
128 A B -0.1555
129 N B -1.1662
130 N B -0.6715
131 L B 0.2527
132 T B -0.0172
133 S B 0.0000
134 T B 0.0000
135 V B 0.0000
136 Q B -0.4654
137 I B 0.0000
138 F B 0.0000
139 A B -0.3488
140 D B 0.0000
141 S B -0.4070
142 S B -0.4809
143 Y B -0.5840
144 E B -0.8185
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 -0.1524
152 G B 0.0000
153 Q B 0.0000
154 E B -1.4072
155 G B -0.4946
156 S B -0.3378
157 L B 0.0000
158 P B -0.2751
159 P B -0.4337
160 F B -0.5595
161 P B -0.7685
162 N B -1.6131
163 D B -1.6007
164 V B 0.9489
165 F B 0.9927
166 M B 1.5017
167 V B 0.0000
168 P B 0.0000
169 Q B 0.0953
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 -0.7643
178 G B -0.8524
179 N B -1.0240
180 T B -0.9428
181 S B -1.1292
182 Q B -1.3985
183 Q B -1.7097
184 Q B -1.4888
185 T B -1.3522
186 D B -1.9126
187 R B 0.0000
188 N B 0.0000
189 A B 0.0000
190 F B 0.3220
191 Y B 0.0000
192 C B 0.0000
193 L B 0.0000
194 E B -0.4712
195 Y B 0.8247
196 F B 0.0000
197 P B -0.3226
198 S B -0.5150
199 Q B -0.8667
200 M B -0.2741
201 L B 0.0000
202 R B -1.5873
203 T B -1.2145
204 G B -1.2180
205 N B -1.7248
206 N B -1.9587
207 F B -1.3789
208 E B -2.1241
209 I B -0.9152
210 T B -0.7523
211 Y B -0.3507
212 S B -0.9561
213 F B 0.0000
214 E B -1.9028
215 K B -2.1033
216 V B 0.0000
217 P B -0.5945
218 F B -0.1616
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 0.2341
232 M B 0.0000
233 N B 0.0000
234 P B 0.0000
235 L B 0.3424
236 I B -0.2099
237 D B -0.9682
238 Q B 0.0000
239 Y B 0.0000
240 L B 0.0000
241 W B 0.0000
242 G B -0.2882
243 L B 0.0000
244 Q B -0.4470
245 S B 0.0000
246 T B 0.0000
247 T B 0.0000
248 T B -0.5287
249 G B -0.7309
250 T B -0.7586
251 T B -0.7543
252 L B -0.6718
253 N B -1.4126
254 A B -0.9404
255 G B -0.9407
256 T B -0.7603
257 A B -1.0871
258 T B -0.3461
259 T B 0.0000
260 N B -0.0386
261 F B 0.0000
262 T B -0.7972
263 K B -1.0085
264 L B 0.0000
265 R B -1.4198
266 P B -0.5646
267 T B -0.5248
268 N B -0.6405
269 F B 0.0000
270 S B 0.0000
271 N B -0.4461
272 F B 0.0000
273 K B 0.0000
274 K B -0.1866
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 0.0000
287 F B 0.0000
288 S B -1.2775
289 K B -0.8364
290 T B -0.6943
291 A B -0.9349
292 N B -2.0725
293 Q B -2.2054
294 N B 0.0000
295 Y B -1.5626
296 K B -1.5407
297 I B 0.0000
298 P B 0.0000
299 A B -0.3453
300 T B -0.4960
301 G B -0.8358
302 S B -0.7000
303 D B -0.8740
304 S B -0.5278
305 L B 0.0000
306 I B -0.0881
307 K B -0.3709
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 -0.7117
316 G B -0.6760
317 R B 0.0000
318 W B -0.1294
319 S B -0.0079
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 -1.1718
331 G B -1.2889
332 P B -0.9779
333 A B -0.9090
334 D B -1.8650
335 S B -1.4647
336 K B -1.6169
337 F B 0.0000
338 S B 0.0000
339 N B -0.1706
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 -0.8248
346 G B -1.0173
347 P B -1.4284
348 K B -2.2904
349 Q B -1.8126
350 N B -2.2625
351 G B -1.8185
352 N B -1.7715
353 T B -0.8993
354 A B 0.0000
355 T B 0.4790
356 V B 1.2647
357 P B 0.3985
358 G B -0.2593
359 T B -0.6695
360 L B 0.0000
361 I B -0.0946
362 F B 0.0000
363 T B 0.0000
364 S B -0.7855
365 E B 0.0000
366 E B -1.7910
367 E B -1.1207
368 L B 0.0000
369 A B -0.7230
370 A B 0.0000
371 T B 0.0000
372 N B 0.0000
373 A B 0.0000
374 T B -0.5361
375 D B 0.0000
376 T B 0.0000
377 D B -1.0862
378 M B -0.6895
379 W B 0.0000
380 G B 0.0000
381 N B -1.0562
382 L B 0.0000
383 P B 0.0000
384 G B -1.3545
385 G B -1.2590
386 D B -2.0956
387 Q B 0.0000
388 S B -1.8272
389 N B -2.2745
390 S B -1.4352
391 N B -1.7054
392 L B -0.3134
393 P B 0.0000
394 T B -0.4325
395 V B -0.5531
396 D B -2.0858
397 R B -2.5017
398 L B 0.0000
399 T B -0.9748
400 A B -0.2853
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 -0.3619
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 -1.0221
424 I B 0.0000
425 P B 0.0000
426 H B -1.3908
427 T B -0.8635
428 D B -0.8976
429 G B 0.0000
430 H B -0.9820
431 F B 0.0000
432 H B -0.5358
433 P B -0.5824
434 S B -0.3605
435 P B 0.0000
436 L B 0.0000
437 I B 0.0000
438 G B 0.0000
439 G B -0.1311
440 F B 0.0000
441 G B -0.7375
442 L B 0.0000
443 K B -2.4387
444 H B -1.9844
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 0.1505
455 P B -0.0566
456 V B 0.4268
457 P B 0.0231
458 A B -0.3557
459 N B -1.2649
460 P B -0.5837
461 A B 0.0919
462 T B 0.1394
463 T B 0.7684
464 F B 1.7083
465 S B 0.6892
466 S B 0.1985
467 T B 0.0181
468 P B -0.1165
469 V B 0.3863
470 N B -0.8274
471 S B -0.5907
472 F B 0.0703
473 I B 0.5773
474 T B 0.2389
475 Q B 0.0000
476 Y B 0.3080
477 S B 0.0000
478 T B 0.2229
479 G B 0.0000
480 Q B -0.3360
481 V B 0.0000
482 S B -0.8785
483 V B 0.0000
484 Q B -1.0451
485 I B 0.0000
486 D B -1.0407
487 W B 0.0000
488 E B -1.2537
489 I B 0.0000
490 Q B -1.9297
491 K B -2.7200
492 E B -2.3891
493 R B -2.7537
494 S B -1.4247
495 K B -0.6139
496 R B -0.1250
497 W B 1.0058
498 N B -0.1438
499 P B -0.5666
500 E B -0.7749
501 V B -0.6276
502 Q B -0.6178
503 F B 0.0000
504 T B -0.8193
505 S B -0.8767
506 N B -1.5354
507 Y B -0.8005
508 G B -1.3760
509 Q B -1.9643
510 Q B -1.5969
511 N B -1.6407
512 S B -0.4614
513 L B 0.8464
514 L B 0.6536
515 W B 0.3096
516 A B 0.1836
517 P B -0.6445
518 D B -0.9857
519 A B -0.6430
520 A B -0.8181
521 G B -1.4053
522 K B -2.1693
523 Y B -1.1844
524 T B -0.7770
525 E B -0.2359
526 P B -0.4913
527 R B -0.5232
528 A B 0.0000
529 I B 0.0000
530 G B -0.0885
531 T B 0.0000
532 R B 0.0000
533 Y B -0.3237
534 L B 0.0000
535 T B 0.0000
536 H B -0.6417
537 H B 0.0000
538 L B 0.0000
18 G C -0.5390
19 V C 0.6239
20 G C -0.4129
21 N C -1.2807
22 A C -1.1360
23 S C -1.2407
24 G C -1.4300
25 D C -1.6356
26 W C -0.5409
27 H C -1.2228
28 C C -0.9752
29 D C -1.8160
30 S C -0.9919
31 T C -0.5721
32 W C -0.6192
33 S C -1.2270
34 E C -2.3537
35 G C -1.7121
36 H C -1.6159
37 V C 0.0000
38 T C -0.7645
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 0.1616
45 W C 0.0000
46 V C 0.9254
47 L C 0.0000
48 P C 0.1320
49 T C -0.2293
50 Y C -0.1623
51 N C -0.6373
52 N C -1.1817
53 H C -0.3898
54 L C 0.2872
55 Y C -0.1255
56 K C -1.2107
57 R C -1.1704
58 L C -0.6218
59 G C -0.8519
60 E C -1.1088
61 S C -0.9925
62 L C -0.5075
63 Q C -1.3081
64 S C 0.0000
65 N C -0.7089
66 T C 0.0000
67 Y C 0.0000
68 N C 0.0000
69 G C 0.0000
70 F C -0.3441
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 -0.3350
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 -1.0452
88 P C -1.2575
89 R C -2.3757
90 D C 0.0000
91 W C 0.0000
92 Q C -2.0306
93 R C -2.3497
94 L C 0.0000
95 I C 0.0000
96 N C -1.4193
97 N C -2.1710
98 N C 0.0000
99 W C 0.0000
100 G C 0.0000
101 M C 0.0000
102 R C -0.9441
103 P C 0.0000
104 K C -1.6493
105 A C -1.0248
106 M C 0.0000
107 R C -1.7022
108 V C 0.0000
109 K C -1.6725
110 I C 0.0000
111 F C 0.0000
112 N C -1.2210
113 I C 0.0000
114 Q C -0.9818
115 V C 0.0000
116 K C -0.6205
117 E C -0.3167
118 V C 0.3450
119 T C -0.1172
120 T C -0.9889
121 S C -1.6471
122 N C -2.1938
123 G C -2.0662
124 E C -2.5815
125 T C -1.0010
126 T C -0.0649
127 V C 0.8154
128 A C -0.1445
129 N C -1.1945
130 N C -0.7392
131 L C 0.1396
132 T C -0.0776
133 S C -0.4698
134 T C -0.5920
135 V C 0.0000
136 Q C -0.5373
137 I C 0.0000
138 F C 0.0000
139 A C -0.3581
140 D C 0.0000
141 S C -0.4180
142 S C -0.4948
143 Y C -0.5864
144 E C -0.8506
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 -0.1084
152 G C 0.0000
153 Q C 0.0000
154 E C -1.2280
155 G C -0.4595
156 S C -0.3312
157 L C 0.0000
158 P C -0.3201
159 P C -0.4092
160 F C -0.5344
161 P C -0.7402
162 N C -1.6126
163 D C -1.6046
164 V C 0.6912
165 F C 0.0000
166 M C 1.1942
167 V C 0.0000
168 P C 0.0000
169 Q C 0.0777
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 -0.8792
178 G C -0.8645
179 N C -1.0297
180 T C -0.9337
181 S C -1.1139
182 Q C -1.4247
183 Q C -1.7395
184 Q C -1.5842
185 T C -1.4615
186 D C -2.0445
187 R C -1.2269
188 N C 0.0000
189 A C 0.0000
190 F C 0.3018
191 Y C 0.0000
192 C C 0.0000
193 L C 0.0000
194 E C -0.5811
195 Y C 0.7718
196 F C 0.0000
197 P C -0.3645
198 S C -0.5820
199 Q C -0.9757
200 M C -0.4576
201 L C 0.0000
202 R C -1.6429
203 T C -1.2579
204 G C -1.2397
205 N C -1.7656
206 N C -2.0287
207 F C -1.4833
208 E C -2.2231
209 I C -1.0234
210 T C -0.8526
211 Y C -0.4180
212 S C -1.0052
213 F C 0.0000
214 E C -1.8862
215 K C -2.1027
216 V C 0.0000
217 P C -0.5692
218 F C -0.1434
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 0.2271
232 M C 0.0000
233 N C 0.0000
234 P C 0.0000
235 L C 0.3077
236 I C -0.2552
237 D C -1.0043
238 Q C 0.0000
239 Y C 0.0000
240 L C 0.0000
241 W C 0.0000
242 G C -0.2680
243 L C 0.0000
244 Q C -0.3570
245 S C 0.0000
246 T C 0.0000
247 T C 0.0000
248 T C -0.5477
249 G C -0.7434
250 T C -0.7744
251 T C -0.7808
252 L C -0.7196
253 N C -1.4820
254 A C -0.9732
255 G C -0.9627
256 T C -0.7777
257 A C -1.1101
258 T C -0.3371
259 T C 0.0000
260 N C -0.0139
261 F C 0.0000
262 T C -0.7245
263 K C -0.9534
264 L C 0.0000
265 R C -1.4610
266 P C -0.6091
267 T C -0.5334
268 N C -0.6376
269 F C 0.0000
270 S C 0.0000
271 N C -0.4160
272 F C 0.0000
273 K C 0.0000
274 K C -0.1871
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 -0.8831
287 F C 0.0000
288 S C -1.3916
289 K C -0.9157
290 T C -0.7839
291 A C -0.9632
292 N C -2.0916
293 Q C -2.3496
294 N C 0.0000
295 Y C -1.4976
296 K C -1.4222
297 I C 0.0000
298 P C 0.0000
299 A C -0.3722
300 T C -0.5106
301 G C -0.8367
302 S C -0.7014
303 D C -0.8826
304 S C -0.5289
305 L C 0.0000
306 I C -0.0604
307 K C -0.3100
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 -0.7866
316 G C -0.6840
317 R C 0.0000
318 W C -0.0774
319 S C 0.0181
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 -1.1907
331 G C -1.2794
332 P C -0.9778
333 A C -0.9292
334 D C -1.9179
335 S C -1.5743
336 K C -1.8236
337 F C 0.0000
338 S C 0.0000
339 N C -0.1814
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 -0.8323
346 G C -1.0322
347 P C -1.4615
348 K C -2.3075
349 Q C -1.8224
350 N C -2.2689
351 G C -1.8208
352 N C -1.7905
353 T C -0.9065
354 A C 0.0000
355 T C 0.4826
356 V C 1.2826
357 P C 0.4056
358 G C -0.2554
359 T C -0.6744
360 L C 0.0000
361 I C -0.0930
362 F C 0.0000
363 T C 0.0000
364 S C -0.7476
365 E C 0.0000
366 E C -1.6809
367 E C -1.0442
368 L C 0.0000
369 A C -0.6811
370 A C 0.0000
371 T C 0.0000
372 N C 0.0000
373 A C 0.0000
374 T C -0.5109
375 D C 0.0000
376 T C -0.7387
377 D C -1.0920
378 M C -0.6367
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 -0.7887
385 G C -1.0610
386 D C -2.0403
387 Q C 0.0000
388 S C -1.8521
389 N C -2.3901
390 S C -1.4955
391 N C -1.7357
392 L C -0.3403
393 P C 0.0000
394 T C -0.1891
395 V C -0.0752
396 D C -1.0676
397 R C -1.9806
398 L C 0.0000
399 T C -0.8659
400 A C -0.2794
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 -0.3600
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 0.0000
424 I C 0.0000
425 P C 0.0000
426 H C -1.2121
427 T C -0.7862
428 D C -0.8587
429 G C 0.0000
430 H C -0.8620
431 F C -0.2716
432 H C -0.4558
433 P C -0.4941
434 S C -0.3108
435 P C 0.0000
436 L C 0.0000
437 I C 0.0000
438 G C 0.0000
439 G C -0.1308
440 F C 0.0000
441 G C -0.6717
442 L C 0.0000
443 K C -2.3115
444 H C -1.9197
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 0.0915
455 P C -0.1214
456 V C 0.3103
457 P C -0.0487
458 A C -0.3880
459 N C -1.2817
460 P C -0.5842
461 A C 0.0961
462 T C 0.1382
463 T C 0.7672
464 F C 1.7082
465 S C 0.6987
466 S C 0.2071
467 T C 0.0325
468 P C -0.0904
469 V C 0.4293
470 N C -0.8398
471 S C -0.5997
472 F C 0.0327
473 I C 0.5476
474 T C 0.2322
475 Q C 0.0000
476 Y C 0.3128
477 S C 0.0000
478 T C 0.1481
479 G C 0.0000
480 Q C -0.3890
481 V C 0.0000
482 S C -0.9078
483 V C 0.0000
484 Q C -1.0804
485 I C 0.0000
486 D C -1.1383
487 W C 0.0000
488 E C -1.3008
489 I C 0.0000
490 Q C -1.8543
491 K C -2.6063
492 E C -2.1584
493 R C -2.5288
494 S C -1.3328
495 K C -0.5718
496 R C -0.1242
497 W C 0.9868
498 N C -0.1491
499 P C -0.5650
500 E C -0.7703
501 V C -0.6250
502 Q C -0.6699
503 F C 0.0000
504 T C -0.8515
505 S C -0.8782
506 N C -1.5300
507 Y C -0.7812
508 G C -1.3831
509 Q C -1.9902
510 Q C -1.6316
511 N C -1.7228
512 S C -0.6150
513 L C 0.7850
514 L C 0.6713
515 W C 0.2962
516 A C 0.0809
517 P C -0.8984
518 D C -1.5065
519 A C -0.9041
520 A C -0.9943
521 G C -1.6002
522 K C -2.3588
523 Y C -1.3526
524 T C -0.8825
525 E C -0.2516
526 P C -0.4457
527 R C -0.4865
528 A C 0.0000
529 I C 0.0000
530 G C -0.0848
531 T C 0.0000
532 R C 0.0000
533 Y C -0.3677
534 L C 0.0000
535 T C 0.0000
536 H C -0.6432
537 H C 0.0000
538 L C 0.0000
Download PDB file
View in 3Dmol

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 -0.2433 3.9407 View CSV PDB
4.5 -0.2682 3.9407 View CSV PDB
5.0 -0.2982 3.9407 View CSV PDB
5.5 -0.3277 3.9407 View CSV PDB
6.0 -0.3507 3.9407 View CSV PDB
6.5 -0.3639 3.9407 View CSV PDB
7.0 -0.3682 3.9407 View CSV PDB
7.5 -0.3673 3.9407 View CSV PDB
8.0 -0.3633 3.9407 View CSV PDB
8.5 -0.3563 3.9407 View CSV PDB
9.0 -0.3455 3.9407 View CSV PDB