Project name: AAV4_3mer_M2

Status: done

Started: 2026-10-21 19:53:30
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                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:12:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6ed0af11c940aa/tmp/folded.pdb                 (00:12:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:48:36)
Show buried residues

Minimal score value
-3.546
Maximal score value
1.7095
Average score
-0.4678
Total score value
-731.2361

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 -0.5543
19 V A 0.6527
20 G A -0.4019
21 N A -1.2739
22 A A -1.1348
23 S A -1.2257
24 G A -1.4803
25 D A -1.7814
26 W A -0.8283
27 H A -1.4685
28 C A -1.1144
29 D A -1.9207
30 S A -1.0665
31 T A -0.5754
32 W A -0.6206
33 S A -1.2370
34 E A -2.5275
35 G A -1.9393
36 H A -1.6594
37 V A 0.0000
38 T A -0.7043
39 T A 0.0000
40 T A -0.9992
41 S A 0.0000
42 T A 0.0000
43 R A 0.0000
44 T A 0.2513
45 W A 0.0000
46 V A 1.0233
47 L A 0.0000
48 P A 0.1133
49 T A -0.2742
50 Y A -0.2477
51 N A -0.8599
52 N A -1.3041
53 H A -0.5786
54 L A -0.2038
55 Y A -0.6832
56 K A -2.0830
57 R A -2.2987
58 L A -1.1921
59 G A -1.1509
60 E A -1.2723
61 S A -1.1049
62 L A -0.5375
63 Q A -1.3313
64 S A 0.0000
65 N A -0.7488
66 T A 0.0000
67 Y A 0.0000
68 N A 0.0000
69 G A 0.0000
70 F A 0.0000
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 0.0000
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 -1.1246
88 P A -1.2470
89 R A -2.3203
90 D A -1.7505
91 W A 0.0000
92 Q A -1.7432
93 R A -1.9602
94 L A 0.0000
95 I A 0.0000
96 N A -1.3752
97 N A -2.4372
98 N A 0.0000
99 W A -1.1264
100 G A 0.0000
101 M A 0.0000
102 R A -0.9275
103 P A 0.0000
104 K A -1.6487
105 A A -0.9840
106 M A 0.0000
107 R A -1.5517
108 V A 0.0000
109 K A -1.5129
110 I A 0.0000
111 F A 0.0000
112 N A -1.2587
113 I A 0.0000
114 Q A -0.9678
115 V A 0.0000
116 K A -0.5623
117 E A -0.1223
118 V A 0.4316
119 T A -0.0648
120 T A -0.9621
121 S A -1.6236
122 N A -2.1821
123 G A -2.0613
124 E A -2.5828
125 T A -0.9969
126 T A 0.0082
127 V A 0.9435
128 A A -0.0347
129 N A -1.1214
130 N A -0.6330
131 L A 0.2975
132 T A 0.0163
133 S A 0.0000
134 T A -0.5424
135 V A 0.0000
136 Q A -0.5368
137 I A 0.0000
138 F A 0.0000
139 A A -0.3499
140 D A 0.0000
141 S A -0.4564
142 S A -0.6991
143 Y A -0.6120
144 E A -0.8927
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 -0.1567
152 G A 0.0000
153 Q A 0.0000
154 E A -1.5503
155 G A -0.5434
156 S A -0.3315
157 L A 0.0000
158 P A -0.2868
159 P A -0.4221
160 F A -0.5684
161 P A -0.7582
162 N A -1.5851
163 D A -1.5330
164 V A 0.9732
165 F A 0.9802
166 M A 1.4225
167 V A 0.0000
168 P A 0.0000
169 Q A 0.0843
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 -0.3277
176 V A 0.0000
177 T A -0.8466
178 G A -0.8742
179 N A -1.0388
180 T A -0.9672
181 S A -1.2039
182 Q A -1.6175
183 Q A -1.8054
184 Q A -1.5310
185 T A -1.4553
186 D A -2.0214
187 R A -1.1716
188 N A 0.0000
189 A A -0.3103
190 F A 0.1365
191 Y A 0.0000
192 C A 0.0000
193 L A 0.0000
194 E A -0.5370
195 Y A 0.7889
196 F A 0.0000
197 P A -0.3525
198 S A -0.5684
199 Q A -0.9399
200 M A -0.4089
201 L A 0.0000
202 R A -1.5328
203 T A -1.1934
204 G A -1.1730
205 N A -1.7283
206 N A -1.9851
207 F A -1.3699
208 E A -2.1376
209 I A -0.9437
210 T A -0.8000
211 Y A -0.3927
212 S A -0.9810
213 F A 0.0000
214 E A -1.8396
215 K A -2.0898
216 V A 0.0000
217 P A -0.5271
218 F A -0.1274
219 H A 0.0000
220 S A 0.0000
221 M A 0.0000
222 Y A 0.0930
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 0.2458
232 M A 0.0000
233 N A 0.0000
234 P A 0.0000
235 L A 0.3232
236 I A -0.1896
237 D A -0.8603
238 Q A 0.0000
239 Y A 0.0000
240 L A 0.0000
241 W A 0.0000
242 G A -0.2859
243 L A 0.0000
244 Q A -0.4289
245 S A 0.0000
246 T A 0.0000
247 T A 0.0000
248 T A -0.5505
249 G A -0.7462
250 T A -0.7776
251 T A -0.7747
252 L A -0.7329
253 N A -1.5016
254 A A -0.9740
255 G A -0.9646
256 T A -0.7705
257 A A -1.1068
258 T A -0.3255
259 T A 0.0000
260 N A -0.0184
261 F A 0.0000
262 T A -0.6798
263 K A -0.8898
264 L A 0.0000
265 R A -1.4045
266 P A -0.6953
267 T A -0.5998
268 N A -0.7263
269 F A 0.0000
270 S A 0.0000
271 N A -0.4809
272 F A 0.0000
273 K A 0.0000
274 K A -0.1912
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 -1.2947
289 K A -0.8069
290 T A -0.7117
291 A A -0.9568
292 N A -2.1224
293 Q A -2.2757
294 N A 0.0000
295 Y A -1.4792
296 K A -1.5698
297 I A 0.0000
298 P A 0.0000
299 A A -0.3755
300 T A -0.5561
301 G A -0.8431
302 S A -0.7084
303 D A -0.8898
304 S A -0.5469
305 L A 0.0000
306 I A -0.0969
307 K A -0.3557
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 -0.8258
316 G A -0.6926
317 R A 0.0000
318 W A -0.1227
319 S A -0.0194
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 -1.1882
331 G A -1.3235
332 P A -1.0164
333 A A -0.9180
334 D A -1.8660
335 S A -1.4975
336 K A -1.4562
337 F A 0.0000
338 S A 0.0000
339 N A -0.1779
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 -0.7916
346 G A -1.0008
347 P A -1.3997
348 K A -2.2847
349 Q A -1.8697
350 N A -2.1583
351 G A -1.6474
352 N A -1.4414
353 T A -0.7348
354 A A 0.0000
355 T A 0.6233
356 V A 1.4761
357 P A 0.4819
358 G A -0.2019
359 T A -0.6254
360 L A 0.0000
361 I A -0.1016
362 F A 0.0000
363 T A 0.0000
364 S A -0.8202
365 E A 0.0000
366 E A -1.8985
367 E A -1.0606
368 L A 0.0000
369 A A -0.7141
370 A A 0.0000
371 T A 0.0000
372 N A 0.0000
373 A A 0.0000
374 T A -0.5614
375 D A 0.0000
376 T A 0.0000
377 D A -1.0770
378 M A -0.6717
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 -1.1200
385 G A -1.2471
386 D A -2.1016
387 Q A 0.0000
388 S A -1.9619
389 N A -2.4680
390 S A -1.5669
391 N A -1.8407
392 L A -0.5193
393 P A 0.0000
394 T A -0.4283
395 V A -0.5294
396 D A -2.0337
397 R A -2.4689
398 L A 0.0000
399 T A -1.0218
400 A A -0.2867
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 -0.3516
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 -0.8657
427 T A -0.5744
428 D A -0.7064
429 G A 0.0000
430 H A -0.7995
431 F A 0.0000
432 H A -0.5286
433 P A -0.5338
434 S A -0.3319
435 P A 0.0000
436 L A 0.0000
437 I A 0.0000
438 G A 0.0000
439 G A -0.1016
440 F A 0.0000
441 G A -0.6859
442 L A 0.0000
443 K A -2.3041
444 H A -1.9427
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 0.1062
455 P A -0.0842
456 V A 0.3752
457 P A 0.0560
458 A A -0.3197
459 N A -1.2655
460 P A -0.5422
461 A A 0.1241
462 T A 0.1365
463 T A 0.7697
464 F A 1.7095
465 S A 0.7236
466 S A 0.2318
467 T A 0.0840
468 P A 0.0048
469 V A 0.6488
470 N A -0.7624
471 S A -0.5193
472 F A 0.1153
473 I A 0.6058
474 T A 0.2718
475 Q A 0.0000
476 Y A 0.3143
477 S A 0.0000
478 T A 0.1625
479 G A 0.0000
480 Q A -0.3973
481 V A 0.0000
482 S A -0.9302
483 V A 0.0000
484 Q A -1.0696
485 I A 0.0000
486 D A -0.9822
487 W A 0.0000
488 E A -1.3665
489 I A 0.0000
490 Q A -2.3136
491 K A -3.4586
492 E A -2.7721
493 R A -2.9677
494 S A -1.5311
495 K A -0.6693
496 R A -0.1668
497 W A 0.9487
498 N A -0.1616
499 P A -0.5643
500 E A -0.7487
501 V A -0.5752
502 Q A -0.6615
503 F A 0.0000
504 T A -0.8032
505 S A -0.8566
506 N A -1.5064
507 Y A -0.7333
508 G A -1.3361
509 Q A -1.9348
510 Q A -1.5403
511 N A -1.6331
512 S A -0.4714
513 L A 0.8695
514 L A 0.7004
515 W A 0.3074
516 A A 0.1567
517 P A -0.7468
518 D A -1.1414
519 A A -0.7211
520 A A -0.8754
521 G A -1.4687
522 K A -2.2266
523 Y A -1.2411
524 T A -0.8369
525 E A -0.4436
526 P A -0.4881
527 R A -0.5206
528 A A 0.0000
529 I A 0.0000
530 G A -0.0688
531 T A 0.0000
532 R A 0.0000
533 Y A -0.1168
534 L A 0.0000
535 T A 0.0000
536 H A -0.5333
537 H A 0.0000
538 L A 0.0000
18 G B -0.5600
19 V B 0.6602
20 G B -0.4015
21 N B -1.2678
22 A B -1.1136
23 S B -1.1974
24 G B -1.4085
25 D B -1.6780
26 W B -0.6383
27 H B -1.3297
28 C B -0.9708
29 D B -1.8446
30 S B -1.0467
31 T B -0.5879
32 W B -0.5951
33 S B -1.2326
34 E B -2.3866
35 G B -1.7571
36 H B -1.6084
37 V B 0.0000
38 T B -0.7507
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 0.1763
45 W B 0.0000
46 V B 0.8792
47 L B 0.0000
48 P B 0.0867
49 T B -0.3047
50 Y B -0.2901
51 N B -0.8846
52 N B -1.4007
53 H B -0.7031
54 L B -0.4805
55 Y B -0.6445
56 K B -1.8380
57 R B -2.1817
58 L B -1.1363
59 G B -1.2332
60 E B -1.4008
61 S B -1.2103
62 L B -0.6921
63 Q B -1.3906
64 S B 0.0000
65 N B -0.8067
66 T B 0.0000
67 Y B 0.0000
68 N B 0.0000
69 G B 0.0000
70 F B 0.0000
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 -0.3281
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 -1.1022
88 P B -1.2341
89 R B -2.2916
90 D B -1.7017
91 W B 0.0000
92 Q B -1.6585
93 R B -1.7671
94 L B 0.0000
95 I B 0.0000
96 N B -1.1479
97 N B -1.9708
98 N B 0.0000
99 W B -0.8839
100 G B 0.0000
101 M B 0.0000
102 R B -0.9674
103 P B 0.0000
104 K B -1.6192
105 A B -1.1422
106 M B 0.0000
107 R B -2.2548
108 V B 0.0000
109 K B -1.6534
110 I B 0.0000
111 F B 0.0000
112 N B -1.2243
113 I B 0.0000
114 Q B -0.9407
115 V B 0.0000
116 K B -0.5118
117 E B -0.0817
118 V B 0.4685
119 T B -0.0427
120 T B -0.9502
121 S B -1.6193
122 N B -2.1796
123 G B -2.0592
124 E B -2.5809
125 T B -0.9776
126 T B 0.0482
127 V B 1.0290
128 A B 0.0123
129 N B -1.0847
130 N B -0.5979
131 L B 0.3351
132 T B 0.0289
133 S B 0.0000
134 T B -0.5402
135 V B 0.0000
136 Q B -0.5561
137 I B 0.0000
138 F B 0.0000
139 A B -0.3621
140 D B 0.0000
141 S B -0.4539
142 S B -0.6906
143 Y B -0.5951
144 E B -0.8454
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 -0.0916
152 G B 0.0000
153 Q B 0.0000
154 E B -0.9754
155 G B -0.4107
156 S B -0.3098
157 L B 0.0000
158 P B -0.3262
159 P B -0.4331
160 F B -0.3542
161 P B -0.7226
162 N B -1.6100
163 D B -1.6204
164 V B 0.8130
165 F B 0.0000
166 M B 1.1287
167 V B 0.0000
168 P B 0.0000
169 Q B 0.0669
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 -0.3305
176 V B 0.0000
177 T B -0.8450
178 G B -0.8470
179 N B -1.0332
180 T B -0.9855
181 S B -1.2355
182 Q B -1.6343
183 Q B -1.8576
184 Q B -1.6641
185 T B -1.5287
186 D B -2.0583
187 R B -1.1835
188 N B 0.0000
189 A B 0.0000
190 F B 0.1304
191 Y B 0.0000
192 C B 0.0000
193 L B 0.0000
194 E B -0.5150
195 Y B 0.7936
196 F B 0.0000
197 P B -0.3741
198 S B -0.6243
199 Q B -1.0597
200 M B -0.4106
201 L B 0.0000
202 R B -1.5225
203 T B -1.1768
204 G B -1.1547
205 N B -1.7160
206 N B -1.9593
207 F B -1.3888
208 E B -2.2604
209 I B -1.1091
210 T B -1.0590
211 Y B -0.5559
212 S B -1.0754
213 F B 0.0000
214 E B -1.8170
215 K B -2.0872
216 V B 0.0000
217 P B -0.5449
218 F B -0.1798
219 H B 0.0000
220 S B 0.0000
221 M B 0.0000
222 Y B 0.0976
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 0.2524
232 M B 0.0000
233 N B 0.0000
234 P B 0.0000
235 L B 0.3489
236 I B -0.2053
237 D B -0.9000
238 Q B 0.0000
239 Y B 0.0000
240 L B 0.0000
241 W B 0.0000
242 G B -0.2865
243 L B 0.0000
244 Q B -0.4367
245 S B 0.0000
246 T B 0.0000
247 T B 0.0000
248 T B -0.5472
249 G B -0.7430
250 T B -0.7721
251 T B -0.7643
252 L B -0.7315
253 N B -1.5164
254 A B -0.9676
255 G B -0.9610
256 T B -0.7695
257 A B -1.1043
258 T B -0.3252
259 T B 0.0000
260 N B -0.0206
261 F B 0.0000
262 T B -0.6977
263 K B -0.9184
264 L B 0.0000
265 R B -1.4573
266 P B -0.7184
267 T B -0.5954
268 N B -0.7426
269 F B 0.0000
270 S B 0.0000
271 N B -0.4923
272 F B 0.0000
273 K B 0.0000
274 K B -0.1924
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 -0.9106
287 F B 0.0000
288 S B -1.4227
289 K B -0.9028
290 T B -0.7619
291 A B -0.9628
292 N B -2.1204
293 Q B -2.2709
294 N B 0.0000
295 Y B -1.4809
296 K B -1.5688
297 I B 0.0000
298 P B 0.0000
299 A B -0.3762
300 T B -0.5567
301 G B -0.8393
302 S B -0.7017
303 D B -0.8722
304 S B -0.5480
305 L B 0.0000
306 I B -0.1093
307 K B -0.3901
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 -0.8182
316 G B -0.6798
317 R B 0.0000
318 W B -0.1009
319 S B -0.0093
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 -1.2697
331 G B -1.3627
332 P B -1.0411
333 A B -0.9987
334 D B -1.9570
335 S B -1.6488
336 K B -1.7775
337 F B 0.0000
338 S B 0.0000
339 N B -0.1824
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 -0.7755
346 G B -1.0403
347 P B -1.4575
348 K B -2.3079
349 Q B -1.8743
350 N B -2.1529
351 G B -1.5975
352 N B -1.3366
353 T B -0.6724
354 A B 0.0000
355 T B 0.5722
356 V B 1.4211
357 P B 0.4540
358 G B -0.2118
359 T B -0.6448
360 L B 0.0000
361 I B -0.1208
362 F B 0.0000
363 T B 0.0000
364 S B -0.8150
365 E B 0.0000
366 E B -1.9012
367 E B -1.0576
368 L B 0.0000
369 A B -0.7268
370 A B 0.0000
371 T B 0.0000
372 N B 0.0000
373 A B 0.0000
374 T B -0.5981
375 D B 0.0000
376 T B -0.8017
377 D B -1.1784
378 M B -0.5457
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 -1.0472
385 G B -1.1662
386 D B -1.9671
387 Q B 0.0000
388 S B -1.9015
389 N B -2.4437
390 S B -1.5111
391 N B -1.7011
392 L B -0.5576
393 P B 0.0000
394 T B -0.4152
395 V B -0.3939
396 D B -1.7610
397 R B -1.8677
398 L B 0.0000
399 T B -0.8078
400 A B -0.2101
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 -0.3403
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 0.0000
424 I B 0.0000
425 P B 0.0000
426 H B -0.7605
427 T B -0.5578
428 D B -0.7350
429 G B 0.0000
430 H B -0.8164
431 F B 0.0000
432 H B -0.5478
433 P B -0.5226
434 S B -0.3302
435 P B 0.0000
436 L B 0.0000
437 I B 0.0000
438 G B 0.0000
439 G B -0.1299
440 F B 0.0000
441 G B -0.6577
442 L B 0.0000
443 K B -2.1581
444 H B -1.8842
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 0.1244
455 P B -0.0806
456 V B 0.3844
457 P B 0.0246
458 A B -0.3426
459 N B -1.2649
460 P B -0.5712
461 A B 0.1045
462 T B 0.1379
463 T B 0.7687
464 F B 1.7093
465 S B 0.6988
466 S B 0.2075
467 T B 0.0390
468 P B -0.0818
469 V B 0.4683
470 N B -0.8998
471 S B -0.5730
472 F B 0.0808
473 I B 0.6083
474 T B 0.2843
475 Q B 0.0000
476 Y B 0.3453
477 S B 0.0000
478 T B 0.1183
479 G B 0.0000
480 Q B -0.3732
481 V B 0.0000
482 S B -0.9849
483 V B 0.0000
484 Q B -1.2652
485 I B 0.0000
486 D B -1.2160
487 W B 0.0000
488 E B -1.3669
489 I B 0.0000
490 Q B -1.9529
491 K B -2.6760
492 E B -2.3634
493 R B -2.7647
494 S B -1.4210
495 K B -0.6417
496 R B -0.1308
497 W B 1.0072
498 N B -0.1383
499 P B -0.5649
500 E B -0.7611
501 V B -0.6025
502 Q B -0.6507
503 F B 0.0000
504 T B -0.8328
505 S B -0.8773
506 N B -1.5238
507 Y B -0.7522
508 G B -1.3355
509 Q B -1.9177
510 Q B -1.5025
511 N B -1.6170
512 S B -0.4719
513 L B 0.8652
514 L B 0.6719
515 W B 0.2914
516 A B 0.1513
517 P B -0.7550
518 D B -1.1745
519 A B -0.7360
520 A B -0.8826
521 G B -1.4756
522 K B -2.2749
523 Y B -1.2325
524 T B -0.8525
525 E B -0.4765
526 P B -0.5464
527 R B -0.6107
528 A B 0.0000
529 I B 0.0000
530 G B -0.0768
531 T B 0.0000
532 R B 0.0000
533 Y B -0.0967
534 L B 0.0000
535 T B 0.0000
536 H B -0.5343
537 H B 0.0000
538 L B 0.0000
18 G C -0.5627
19 V C 0.6370
20 G C -0.4026
21 N C -1.2668
22 A C -1.1176
23 S C -1.2057
24 G C -1.3794
25 D C -1.5945
26 W C -0.4806
27 H C -1.0437
28 C C -0.7882
29 D C -1.7527
30 S C -1.0064
31 T C -0.5867
32 W C -0.6143
33 S C -1.2442
34 E C -2.5687
35 G C -2.0338
36 H C -1.7453
37 V C 0.0000
38 T C -0.7377
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 0.3449
45 W C 0.0000
46 V C 1.0620
47 L C 0.0000
48 P C 0.1728
49 T C -0.3032
50 Y C -0.2864
51 N C -0.8705
52 N C -1.4136
53 H C -0.7041
54 L C -0.3703
55 Y C -0.3201
56 K C -1.1653
57 R C -1.0707
58 L C -0.5365
59 G C -0.8817
60 E C -1.2381
61 S C -1.0843
62 L C -0.6400
63 Q C -1.3820
64 S C 0.0000
65 N C -0.7862
66 T C 0.0000
67 Y C 0.0000
68 N C 0.0000
69 G C 0.0000
70 F C -0.2147
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 -0.3307
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 -1.1179
88 P C -1.2387
89 R C -2.3105
90 D C -1.7348
91 W C 0.0000
92 Q C -1.7210
93 R C -1.9358
94 L C 0.0000
95 I C 0.0000
96 N C -1.3848
97 N C -2.4549
98 N C 0.0000
99 W C -1.2693
100 G C 0.0000
101 M C 0.0000
102 R C -1.0072
103 P C 0.0000
104 K C -1.5509
105 A C -0.9095
106 M C 0.0000
107 R C -1.3796
108 V C 0.0000
109 K C -1.4979
110 I C 0.0000
111 F C 0.0000
112 N C -1.2279
113 I C 0.0000
114 Q C -0.9415
115 V C 0.0000
116 K C -0.4550
117 E C 0.0357
118 V C 0.5438
119 T C -0.0195
120 T C -0.9565
121 S C -1.6331
122 N C -2.1836
123 G C -2.0631
124 E C -2.5866
125 T C -0.9770
126 T C 0.0706
127 V C 1.0859
128 A C 0.0572
129 N C -1.0594
130 N C -0.5925
131 L C 0.2479
132 T C -0.0303
133 S C 0.0000
134 T C -0.5658
135 V C 0.0000
136 Q C -0.5381
137 I C 0.0000
138 F C 0.0000
139 A C -0.3542
140 D C 0.0000
141 S C -0.4474
142 S C -0.6685
143 Y C -0.5886
144 E C -0.8058
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 -0.0929
152 G C 0.0000
153 Q C 0.0000
154 E C -0.9885
155 G C -0.3184
156 S C -0.2453
157 L C 0.0000
158 P C -0.1901
159 P C -0.4125
160 F C -0.4980
161 P C -0.6503
162 N C -1.4632
163 D C -1.2849
164 V C 1.1235
165 F C 1.0979
166 M C 1.5538
167 V C 0.0000
168 P C 0.0000
169 Q C 0.1110
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 -0.3420
176 V C 0.0000
177 T C -0.8445
178 G C -0.8840
179 N C -1.0585
180 T C -0.9690
181 S C -1.1648
182 Q C -1.5123
183 Q C -1.7826
184 Q C -1.6121
185 T C -1.5106
186 D C -2.0667
187 R C -1.2075
188 N C 0.0000
189 A C 0.0000
190 F C 0.3029
191 Y C 0.0000
192 C C 0.3195
193 L C 0.0000
194 E C -0.6712
195 Y C 0.7322
196 F C 0.0000
197 P C -0.3808
198 S C -0.5889
199 Q C -0.9215
200 M C -0.3893
201 L C 0.0000
202 R C -1.6225
203 T C -1.2326
204 G C -1.1965
205 N C -1.7418
206 N C -1.9951
207 F C -1.3823
208 E C -2.1295
209 I C -0.9109
210 T C -0.7252
211 Y C -0.3182
212 S C -0.9202
213 F C 0.0000
214 E C -1.8050
215 K C -2.0562
216 V C 0.0000
217 P C -0.5871
218 F C -0.2636
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 0.2458
232 M C 0.0000
233 N C 0.0000
234 P C 0.0000
235 L C 0.2904
236 I C -0.3395
237 D C -1.0666
238 Q C 0.0000
239 Y C 0.0000
240 L C 0.0000
241 W C 0.0000
242 G C -0.3263
243 L C 0.0000
244 Q C -0.4400
245 S C 0.0000
246 T C 0.0000
247 T C 0.0000
248 T C -0.5494
249 G C -0.7448
250 T C -0.7797
251 T C -0.7768
252 L C -0.7338
253 N C -1.5023
254 A C -0.9728
255 G C -0.9637
256 T C -0.7708
257 A C -1.1084
258 T C -0.3129
259 T C 0.0000
260 N C -0.0026
261 F C 0.0000
262 T C -0.7650
263 K C -1.0641
264 L C 0.0000
265 R C -1.5611
266 P C -0.6500
267 T C -0.5643
268 N C -0.6821
269 F C 0.0000
270 S C 0.0000
271 N C -0.4699
272 F C 0.0000
273 K C 0.0000
274 K C -0.1908
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 -1.3183
289 K C -0.8373
290 T C -0.7319
291 A C -0.9636
292 N C -2.1175
293 Q C -2.2470
294 N C 0.0000
295 Y C -1.4711
296 K C -1.5651
297 I C 0.0000
298 P C 0.0000
299 A C -0.3766
300 T C -0.5491
301 G C -0.8297
302 S C -0.6895
303 D C -0.8520
304 S C -0.5275
305 L C 0.0000
306 I C -0.0848
307 K C -0.3256
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 -0.8744
316 G C -0.7575
317 R C 0.0000
318 W C -0.1236
319 S C -0.0175
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 -1.2089
331 G C -1.3380
332 P C -1.0198
333 A C -0.9165
334 D C -1.8619
335 S C -1.5156
336 K C -1.5210
337 F C 0.0000
338 S C 0.0000
339 N C -0.1720
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 -0.7860
346 G C -1.0493
347 P C -1.4799
348 K C -2.3148
349 Q C -1.8867
350 N C -2.1650
351 G C -1.6200
352 N C -1.3868
353 T C -0.6971
354 A C 0.0000
355 T C 0.5845
356 V C 1.3947
357 P C 0.4424
358 G C -0.2273
359 T C -0.6540
360 L C 0.0000
361 I C -0.1301
362 F C 0.0000
363 T C 0.0000
364 S C -0.8340
365 E C 0.0000
366 E C -1.9352
367 E C -1.1690
368 L C 0.0000
369 A C -0.7417
370 A C 0.0000
371 T C 0.0000
372 N C 0.0000
373 A C 0.0000
374 T C -0.5551
375 D C 0.0000
376 T C 0.0000
377 D C -1.0678
378 M C -0.5202
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 -1.2963
385 G C -1.1336
386 D C -1.6525
387 Q C 0.0000
388 S C -1.8397
389 N C -2.4677
390 S C -1.5643
391 N C -1.7406
392 L C -0.4570
393 P C 0.0000
394 T C -0.4410
395 V C -0.5086
396 D C -1.9271
397 R C -2.0330
398 L C 0.0000
399 T C -0.8306
400 A C -0.2182
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 -0.3366
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 -0.8001
427 T C -0.5773
428 D C -0.7435
429 G C 0.0000
430 H C -0.9549
431 F C 0.0000
432 H C -0.5499
433 P C -0.5693
434 S C -0.3401
435 P C 0.0000
436 L C 0.0000
437 I C 0.0000
438 G C 0.0000
439 G C -0.1338
440 F C 0.0000
441 G C -0.6824
442 L C 0.0000
443 K C -2.2861
444 H C -1.9398
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 0.1181
455 P C -0.0823
456 V C 0.4006
457 P C 0.0213
458 A C -0.3413
459 N C -1.2626
460 P C -0.5771
461 A C 0.1039
462 T C 0.1364
463 T C 0.7685
464 F C 1.7095
465 S C 0.6986
466 S C 0.2065
467 T C 0.0379
468 P C -0.0848
469 V C 0.4564
470 N C -0.9128
471 S C -0.5799
472 F C 0.0745
473 I C 0.6670
474 T C 0.3306
475 Q C 0.0000
476 Y C 0.3766
477 S C 0.0000
478 T C 0.1949
479 G C 0.0000
480 Q C -0.3404
481 V C 0.0000
482 S C -0.7699
483 V C 0.0000
484 Q C -0.8915
485 I C 0.0000
486 D C -1.0573
487 W C 0.0000
488 E C -1.5367
489 I C 0.0000
490 Q C -2.6036
491 K C -3.5460
492 E C -2.8398
493 R C -3.0083
494 S C -1.5448
495 K C -0.6744
496 R C -0.1590
497 W C 0.9848
498 N C -0.1482
499 P C -0.5612
500 E C -0.7494
501 V C -0.6009
502 Q C -0.6732
503 F C 0.0000
504 T C -0.8254
505 S C -0.8721
506 N C -1.5207
507 Y C -0.7558
508 G C -1.3432
509 Q C -1.9419
510 Q C -1.5583
511 N C -1.6567
512 S C -0.5253
513 L C 0.8312
514 L C 0.6416
515 W C 0.2738
516 A C 0.1271
517 P C -0.7811
518 D C -1.1968
519 A C -0.7480
520 A C -0.8896
521 G C -1.4849
522 K C -2.2245
523 Y C -1.2405
524 T C -0.8819
525 E C -0.4942
526 P C -0.5584
527 R C -0.6171
528 A C 0.0000
529 I C 0.0000
530 G C -0.0960
531 T C 0.0000
532 R C 0.0000
533 Y C -0.1783
534 L C 0.0000
535 T C 0.0000
536 H C -0.6174
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 -0.2598 3.931 View CSV PDB
4.5 -0.2859 3.931 View CSV PDB
5.0 -0.3175 3.931 View CSV PDB
5.5 -0.3488 3.931 View CSV PDB
6.0 -0.3736 3.931 View CSV PDB
6.5 -0.3883 3.931 View CSV PDB
7.0 -0.3935 3.931 View CSV PDB
7.5 -0.3928 3.931 View CSV PDB
8.0 -0.3887 3.931 View CSV PDB
8.5 -0.3814 3.931 View CSV PDB
9.0 -0.3703 3.931 View CSV PDB