Project name: AAV1_3mer_M1

Status: done

Started: 2026-10-21 17:43:17
Settings
Chain sequence(s) DGVGNASGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISSASTGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTTNDGVTTIANNLTSTVQVFSDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFTFSYTFEEVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQNQSGSAQNKDLLFSRGSPAGMSVQPKNWLPGPCYRQQRVSKTKTDNNNSNFTWTGASKYNLNGRESIINPGTAMASHKDDEDKFFPMSGVMIFGKESAGASNTALDNVMITDEEEIKATNPVATERFGTVAVNFQSSSTDPATGDVHAMGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKNPPPQILIKNTPVPANPPAEFSATKFASFITQYSTGQVSVEIEWELQKENSKRWNPEVQYTSNYAKSANVDFTVDNNGLYTEPRPIGTRYLTRPLDGVGNASGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISSASTGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTTNDGVTTIANNLTSTVQVFSDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFTFSYTFEEVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQNQSGSAQNKDLLFSRGSPAGMSVQPKNWLPGPCYRQQRVSKTKTDNNNSNFTWTGASKYNLNGRESIINPGTAMASHKDDEDKFFPMSGVMIFGKESAGASNTALDNVMITDEEEIKATNPVATERFGTVAVNFQSSSTDPATGDVHAMGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKNPPPQILIKNTPVPANPPAEFSATKFASFITQYSTGQVSVEIEWELQKENSKRWNPEVQYTSNYAKSANVDFTVDNNGLYTEPRPIGTRYLTRPLDGVGNASGNWHCDSTWLGDRVITTSTRTWALPTYNNHLYKQISSASTGASNDNHYFGYSTPWGYFDFNRFHCHFSPRDWQRLINNNWGFRPKRLNFKLFNIQVKEVTTNDGVTTIANNLTSTVQVFSDSEYQLPYVLGSAHQGCLPPFPADVFMIPQYGYLTLNNGSQAVGRSSFYCLEYFPSQMLRTGNNFTFSYTFEEVPFHSSYAHSQSLDRLMNPLIDQYLYYLNRTQNQSGSAQNKDLLFSRGSPAGMSVQPKNWLPGPCYRQQRVSKTKTDNNNSNFTWTGASKYNLNGRESIINPGTAMASHKDDEDKFFPMSGVMIFGKESAGASNTALDNVMITDEEEIKATNPVATERFGTVAVNFQSSSTDPATGDVHAMGALPGMVWQDRDVYLQGPIWAKIPHTDGHFHPSPLMGGFGLKNPPPQILIKNTPVPANPPAEFSATKFASFITQYSTGQVSVEIEWELQKENSKRWNPEVQYTSNYAKSANVDFTVDNNGLYTEPRPIGTRYLTRPL input PDB
Selected Chain(s) A,B,C
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
Dynamic mode No
Automated mutations No
Downloads Download all the data
Simulation log
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:06:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3b47777381d0ac/tmp/folded.pdb                 (00:06:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:40)
Show buried residues

Minimal score value
-3.3184
Maximal score value
1.6162
Average score
-0.4339
Total score value
-674.2076

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
17 D A -2.5063
18 G A -1.3420
19 V A 0.3285
20 G A -0.6656
21 N A -1.7475
22 A A -1.2891
23 S A -1.4346
24 G A -1.1209
25 N A -1.1089
26 W A -0.2713
27 H A -1.2070
28 C A -0.9595
29 D A -1.7656
30 S A -0.7945
31 T A -0.0623
32 W A 0.1204
33 L A 0.3539
34 G A -1.0837
35 D A -2.2426
36 R A -1.2130
37 V A 0.0000
38 I A -0.1308
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 0.4089
45 W A 0.0000
46 A A 0.6916
47 L A 0.0000
48 P A 0.0809
49 T A -0.2267
50 Y A -0.1803
51 N A -0.6609
52 N A -1.0131
53 H A -0.2713
54 L A 0.2040
55 Y A -0.1780
56 K A -1.1859
57 Q A -1.2580
58 I A -0.3343
59 S A -0.3942
60 S A 0.0000
61 A A -0.3606
62 S A -0.3209
63 T A -0.4369
64 G A -0.7759
65 A A -0.7949
66 S A -1.0872
67 N A -1.7568
68 D A -1.1729
69 N A -0.8965
70 H A -0.9977
71 Y A -0.2853
72 F A -0.0966
73 G A 0.0000
74 Y A -0.3279
75 S A 0.0000
76 T A 0.0000
77 P A 0.0000
78 W A 0.0000
79 G A 0.0000
80 Y A 0.0000
81 F A 0.0000
82 D A 0.0000
83 F A 0.0000
84 N A 0.0000
85 R A -0.2279
86 F A 0.0000
87 H A 0.0000
88 C A 0.0000
89 H A 0.0000
90 F A 0.0000
91 S A -1.0479
92 P A -1.4098
93 R A -2.5242
94 D A -1.8161
95 W A 0.0000
96 Q A -2.0634
97 R A -2.5489
98 L A 0.0000
99 I A 0.0000
100 N A -1.1882
101 N A -1.7909
102 N A 0.0000
103 W A -0.9230
104 G A 0.0000
105 F A 0.0000
106 R A -0.9316
107 P A 0.0000
108 K A -1.8794
109 R A -2.0286
110 L A 0.0000
111 N A -1.4270
112 F A 0.0000
113 K A -0.9952
114 L A 0.0000
115 F A 0.0000
116 N A -1.0374
117 I A 0.0000
118 Q A -1.0031
119 V A 0.0000
120 K A -0.3872
121 E A -0.0494
122 V A 0.6339
123 T A 0.3129
124 T A -0.4009
125 N A -1.7781
126 D A -2.0967
127 G A -0.9414
128 V A 0.4899
129 T A 0.5453
130 T A 1.0025
131 I A 1.6162
132 A A 0.2829
133 N A -0.9737
134 N A -0.5776
135 L A 0.3082
136 T A -0.0259
137 S A 0.0000
138 T A -0.5483
139 V A 0.0000
140 Q A -0.5066
141 V A 0.0000
142 F A 0.0000
143 S A -0.4841
144 D A 0.0000
145 S A -1.1906
146 E A -2.1717
147 Y A -1.2831
148 Q A -0.9782
149 L A 0.0000
150 P A 0.0000
151 Y A 0.0000
152 V A 0.0000
153 L A 0.0000
154 G A -0.1024
155 S A -0.1530
156 A A 0.0000
157 H A 0.0000
158 Q A -0.6160
159 G A -0.1272
160 C A -0.0332
161 L A 0.0000
162 P A 0.1059
163 P A -0.0135
164 F A 0.6992
165 P A 0.0683
166 A A -0.1926
167 D A -0.5895
168 V A 1.1961
169 F A 0.0000
170 M A 1.3861
171 I A 0.0000
172 P A 0.0000
173 Q A 0.1375
174 Y A 0.0000
175 G A 0.0000
176 Y A 0.0000
177 L A 0.0000
178 T A 0.0000
179 L A 0.0924
180 N A 0.0000
181 N A -1.1483
182 G A -1.0194
183 S A -0.9451
184 Q A -1.1057
185 A A -0.3192
186 V A 0.2105
187 G A -0.1474
188 R A -0.1948
189 S A 0.0000
190 S A 0.0000
191 F A 0.3899
192 Y A 0.0000
193 C A 0.4486
194 L A 0.0000
195 E A -0.5718
196 Y A 0.8518
197 F A 0.0000
198 P A -0.3914
199 S A -0.6166
200 Q A -1.1517
201 M A -0.2685
202 L A 0.0000
203 R A -1.8217
204 T A -1.3554
205 G A 0.0000
206 N A -1.9729
207 N A -1.5301
208 F A -0.5026
209 T A -0.4379
210 F A -0.2038
211 S A -0.7473
212 Y A -0.7767
213 T A -1.3388
214 F A 0.0000
215 E A -2.1492
216 E A -2.2638
217 V A 0.0000
218 P A -0.6099
219 F A -0.1280
220 H A 0.0000
221 S A 0.0000
222 S A 0.0000
223 Y A -0.0768
224 A A 0.0000
225 H A 0.0000
226 S A 0.0000
227 Q A 0.0000
228 S A 0.0000
229 L A 0.0000
230 D A 0.0000
231 R A 0.0000
232 L A 0.1869
233 M A 0.0000
234 N A 0.0000
235 P A 0.0000
236 L A 0.4768
237 I A 0.0495
238 D A -0.5708
239 Q A 0.0000
240 Y A 0.0000
241 L A 0.0000
242 Y A 0.0000
243 Y A -0.0389
244 L A 0.0000
245 N A -0.5636
246 R A -1.0566
247 T A 0.0000
248 Q A -2.2790
249 N A -2.3728
250 Q A -2.2721
251 S A -1.5946
252 G A -1.4782
253 S A -1.0954
254 A A -1.5119
255 Q A -2.6908
256 N A -2.8648
257 K A -2.4307
258 D A -1.7944
259 L A 0.0000
260 L A -0.6505
261 F A 0.0000
262 S A 0.0000
263 R A -0.6293
264 G A 0.0000
265 S A -0.2766
266 P A -0.0804
267 A A -0.0850
268 G A -0.1904
269 M A 0.0000
270 S A 0.0000
271 V A 0.0656
272 Q A 0.0000
273 P A 0.0000
274 K A -0.1353
275 N A 0.0000
276 W A 0.0000
277 L A 0.0000
278 P A 0.0000
279 G A 0.0000
280 P A 0.0000
281 C A 0.0000
282 Y A 0.0000
283 R A 0.0000
284 Q A 0.0000
285 Q A 0.0000
286 R A -0.0535
287 V A 0.0000
288 S A 0.0000
289 K A -1.4798
290 T A -1.1305
291 K A -1.5782
292 T A -1.1851
293 D A -1.2138
294 N A 0.0000
295 N A 0.0000
296 N A -2.1309
297 S A -1.6064
298 N A -1.2022
299 F A 0.0000
300 T A 0.0000
301 W A 0.1720
302 T A 0.0295
303 G A 0.0000
304 A A 0.0000
305 S A 0.0000
306 K A 0.0000
307 Y A 0.0000
308 N A -0.5240
309 L A 0.0000
310 N A -0.9066
311 G A -0.9578
312 R A 0.0000
313 E A -0.5977
314 S A 0.0000
315 I A 0.0000
316 I A 0.0000
317 N A 0.0000
318 P A 0.0000
319 G A 0.0000
320 T A 0.0000
321 A A -0.0768
322 M A 0.0000
323 A A 0.0000
324 S A 0.0000
325 H A 0.0000
326 K A -1.6310
327 D A -2.1091
328 D A -2.8703
329 E A -2.5097
330 D A -3.2798
331 K A -2.4359
332 F A -1.5374
333 F A 0.0000
334 P A 0.0000
335 M A 0.0000
336 S A 0.0000
337 G A 0.0000
338 V A 0.0000
339 M A 0.0000
340 I A 0.0000
341 F A 0.0000
342 G A -1.3787
343 K A -2.3444
344 E A -2.3065
345 S A -1.7130
346 A A 0.0000
347 G A -0.9047
348 A A -0.4914
349 S A -0.5348
350 N A -0.7251
351 T A 0.0000
352 A A -0.6287
353 L A -0.8715
354 D A -1.9273
355 N A -1.7610
356 V A 0.0000
357 M A 0.0000
358 I A -0.0300
359 T A 0.0000
360 D A -1.1752
361 E A 0.0000
362 E A -1.4755
363 E A -0.7671
364 I A 0.0000
365 K A -0.6853
366 A A 0.0000
367 T A 0.0000
368 N A 0.0000
369 P A 0.0000
370 V A 0.0000
371 A A 0.0000
372 T A 0.0000
373 E A 0.0000
374 R A -0.9681
375 F A 0.0000
376 G A 0.0000
377 T A 0.0000
378 V A 0.0000
379 A A 0.0000
380 V A -0.1284
381 N A -0.3205
382 F A 0.1385
383 Q A 0.0000
384 S A -1.0011
385 S A -1.2757
386 S A -0.9673
387 T A -1.1313
388 D A -2.0312
389 P A -0.9118
390 A A -0.3432
391 T A -0.3870
392 G A -0.9250
393 D A -1.9054
394 V A 0.0000
395 H A -0.7099
396 A A -0.2986
397 M A 0.0000
398 G A 0.0000
399 A A 0.0000
400 L A 0.0000
401 P A 0.0000
402 G A 0.0000
403 M A 0.0000
404 V A 0.0000
405 W A 0.0000
406 Q A 0.0000
407 D A -0.4485
408 R A 0.0000
409 D A 0.0000
410 V A 0.0000
411 Y A 0.0000
412 L A 0.0000
413 Q A 0.0000
414 G A 0.0000
415 P A 0.0000
416 I A 0.0000
417 W A 0.0000
418 A A 0.0000
419 K A 0.0000
420 I A 0.0000
421 P A 0.0000
422 H A -0.5243
423 T A -0.4313
424 D A -0.6524
425 G A 0.0000
426 H A -0.5020
427 F A 0.0000
428 H A -0.4587
429 P A -0.3772
430 S A -0.3256
431 P A 0.0000
432 L A 0.0000
433 M A 0.0000
434 G A 0.0000
435 G A -0.1416
436 F A 0.0000
437 G A -0.5615
438 L A 0.0000
439 K A -1.5297
440 N A -1.7515
441 P A 0.0000
442 P A 0.0000
443 P A 0.0000
444 Q A 0.0000
445 I A 0.0000
446 L A 0.0000
447 I A 0.0000
448 K A 0.0000
449 N A 0.0000
450 T A 0.1796
451 P A 0.0198
452 V A 0.3500
453 P A 0.0147
454 A A -0.4015
455 N A -1.3641
456 P A -0.9095
457 P A -0.8334
458 A A -0.7387
459 E A -1.0045
460 F A 0.9100
461 S A 0.0936
462 A A 0.0746
463 T A -0.4915
464 K A -1.4403
465 F A -0.2507
466 A A -0.2408
467 S A -0.3724
468 F A 0.1280
469 I A 0.1917
470 T A -0.0122
471 Q A 0.0000
472 Y A 0.2879
473 S A 0.0000
474 T A 0.0369
475 G A 0.0000
476 Q A -0.2859
477 V A 0.0000
478 S A -0.7040
479 V A 0.0000
480 E A -1.3284
481 I A 0.0000
482 E A -1.0561
483 W A 0.0000
484 E A -1.4244
485 L A 0.0000
486 Q A -1.9970
487 K A -2.6317
488 E A -2.3344
489 N A -2.1462
490 S A -1.2161
491 K A -0.1739
492 R A 0.0000
493 W A 1.1262
494 N A 0.0471
495 P A -0.3098
496 E A -0.3522
497 V A -0.0070
498 Q A -0.5878
499 Y A -0.5000
500 T A -0.5575
501 S A -0.6482
502 N A -0.8801
503 Y A 0.2892
504 A A -0.5852
505 K A -1.6119
506 S A -1.0808
507 A A -0.7790
508 N A -0.9750
509 V A 0.4888
510 D A -0.4213
511 F A -0.0831
512 T A 0.5296
513 V A 0.5046
514 D A -0.9630
515 N A -2.0263
516 N A -1.7823
517 G A -0.8228
518 L A -0.0326
519 Y A 0.0605
520 T A -0.2511
521 E A -0.9562
522 P A -0.8897
523 R A -1.0850
524 P A -0.6300
525 I A 0.0000
526 G A -0.2735
527 T A 0.0000
528 R A 0.0000
529 Y A 0.0244
530 L A 0.0000
531 T A 0.0000
532 R A -0.5474
533 P A 0.0000
534 L A 0.0000
17 D B -2.5216
18 G B -1.3513
19 V B 0.3171
20 G B -0.6664
21 N B -1.7575
22 A B -1.3069
23 S B -1.4634
24 G B -1.1524
25 N B -1.1523
26 W B -0.3572
27 H B -1.2583
28 C B -1.0087
29 D B -1.8148
30 S B -0.8270
31 T B -0.2425
32 W B -0.1951
33 L B -0.2581
34 G B -1.3955
35 D B -2.5477
36 R B -1.7730
37 V B 0.0000
38 I B -0.4220
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 0.4234
45 W B 0.0000
46 A B 0.7058
47 L B 0.0000
48 P B 0.1206
49 T B -0.2402
50 Y B -0.2304
51 N B -0.8354
52 N B -1.1012
53 H B -0.5008
54 L B -0.2649
55 Y B -0.5108
56 K B -1.5567
57 Q B -1.4664
58 I B -0.4620
59 S B -0.5075
60 S B 0.0000
61 A B -0.3871
62 S B -0.3227
63 T B -0.4386
64 G B -0.7770
65 A B -0.7958
66 S B -1.0894
67 N B -1.7476
68 D B -1.1607
69 N B -0.9081
70 H B -1.0316
71 Y B -0.4173
72 F B 0.0000
73 G B 0.0000
74 Y B -0.4385
75 S B 0.0000
76 T B 0.0000
77 P B 0.0000
78 W B 0.0000
79 G B 0.0000
80 Y B 0.0000
81 F B 0.0000
82 D B 0.0000
83 F B 0.0000
84 N B 0.0000
85 R B -0.2286
86 F B 0.0000
87 H B 0.0000
88 C B 0.0000
89 H B 0.0000
90 F B 0.0000
91 S B -1.0005
92 P B -1.3481
93 R B -2.3860
94 D B 0.0000
95 W B 0.0000
96 Q B -1.9256
97 R B -2.3186
98 L B 0.0000
99 I B 0.0000
100 N B -1.1713
101 N B -1.7857
102 N B 0.0000
103 W B -0.9058
104 G B 0.0000
105 F B 0.0000
106 R B -0.9126
107 P B 0.0000
108 K B -1.9150
109 R B -2.2721
110 L B 0.0000
111 N B -1.4904
112 F B 0.0000
113 K B -1.0105
114 L B 0.0000
115 F B 0.0000
116 N B -1.0600
117 I B 0.0000
118 Q B -0.9816
119 V B 0.0000
120 K B -0.4773
121 E B -0.0543
122 V B 0.5081
123 T B 0.2293
124 T B -0.4939
125 N B -1.7769
126 D B -2.0973
127 G B -0.9405
128 V B 0.4888
129 T B 0.3763
130 T B 0.6586
131 I B 0.9091
132 A B -0.0396
133 N B -1.0861
134 N B -0.5911
135 L B 0.3100
136 T B -0.0302
137 S B 0.0000
138 T B -0.5604
139 V B 0.0000
140 Q B -0.5011
141 V B 0.0000
142 F B 0.0000
143 S B -0.4743
144 D B 0.0000
145 S B -1.1779
146 E B -2.1644
147 Y B -1.3208
148 Q B -0.9894
149 L B 0.0000
150 P B 0.0000
151 Y B 0.0000
152 V B 0.0000
153 L B 0.0000
154 G B -0.1043
155 S B -0.1267
156 A B 0.0000
157 H B 0.0000
158 Q B -0.4462
159 G B -0.0466
160 C B 0.0031
161 L B 0.0000
162 P B 0.1204
163 P B -0.0536
164 F B 0.6239
165 P B 0.0520
166 A B -0.1573
167 D B -0.4782
168 V B 1.2495
169 F B 0.0000
170 M B 1.3864
171 I B 0.0000
172 P B 0.0000
173 Q B 0.1396
174 Y B 0.0000
175 G B 0.0000
176 Y B 0.0000
177 L B 0.0000
178 T B 0.0000
179 L B 0.0000
180 N B 0.0000
181 N B -1.2236
182 G B -1.0670
183 S B -0.9897
184 Q B -1.2346
185 A B -0.5525
186 V B -0.1369
187 G B -0.3105
188 R B -0.2686
189 S B 0.0000
190 S B 0.0000
191 F B 0.3900
192 Y B 0.0000
193 C B 0.4564
194 L B 0.0000
195 E B -0.5701
196 Y B 0.8461
197 F B 0.0000
198 P B -0.3894
199 S B -0.6109
200 Q B -1.1479
201 M B -0.2597
202 L B 0.0000
203 R B -1.8452
204 T B -1.3748
205 G B 0.0000
206 N B -2.0058
207 N B -1.5627
208 F B -0.5089
209 T B -0.4390
210 F B -0.2015
211 S B -0.8139
212 Y B -0.8344
213 T B -1.3775
214 F B 0.0000
215 E B -1.9768
216 E B -2.1146
217 V B 0.0000
218 P B -0.5716
219 F B -0.1077
220 H B 0.0000
221 S B 0.0000
222 S B 0.0000
223 Y B -0.0971
224 A B 0.0000
225 H B 0.0000
226 S B 0.0000
227 Q B 0.0000
228 S B 0.0000
229 L B 0.0000
230 D B 0.0000
231 R B 0.0000
232 L B 0.1788
233 M B 0.0000
234 N B 0.0000
235 P B 0.0000
236 L B 0.4595
237 I B 0.0080
238 D B -0.6251
239 Q B 0.0000
240 Y B 0.0000
241 L B 0.0000
242 Y B 0.0000
243 Y B -0.0212
244 L B 0.0000
245 N B -0.5228
246 R B -1.0445
247 T B 0.0000
248 Q B -2.2216
249 N B -2.3590
250 Q B -2.2610
251 S B -1.5841
252 G B -1.4791
253 S B -1.0955
254 A B -1.5029
255 Q B -2.6848
256 N B -2.8345
257 K B -2.3695
258 D B -1.7746
259 L B 0.0000
260 L B -0.6537
261 F B 0.0000
262 S B 0.0000
263 R B -0.5881
264 G B 0.0000
265 S B -0.2827
266 P B -0.0740
267 A B -0.0925
268 G B -0.1887
269 M B 0.0000
270 S B 0.0000
271 V B 0.0813
272 Q B 0.0000
273 P B 0.0000
274 K B -0.1309
275 N B 0.0000
276 W B 0.0000
277 L B 0.0000
278 P B 0.0000
279 G B 0.0000
280 P B 0.0000
281 C B 0.0000
282 Y B 0.0000
283 R B 0.0000
284 Q B 0.0000
285 Q B 0.0000
286 R B -0.1160
287 V B 0.0000
288 S B 0.0000
289 K B -1.4913
290 T B -1.2316
291 K B -1.8772
292 T B -1.3595
293 D B -1.3449
294 N B 0.0000
295 N B 0.0000
296 N B -2.4883
297 S B -1.7740
298 N B -1.3054
299 F B 0.0000
300 T B 0.0000
301 W B 0.1494
302 T B 0.0074
303 G B 0.0000
304 A B 0.0000
305 S B 0.0000
306 K B 0.0000
307 Y B 0.0000
308 N B 0.0000
309 L B 0.0000
310 N B -0.6998
311 G B -0.7481
312 R B 0.0000
313 E B -0.5174
314 S B 0.0000
315 I B 0.0000
316 I B 0.0000
317 N B 0.0000
318 P B 0.0000
319 G B 0.0000
320 T B 0.0000
321 A B -0.0775
322 M B 0.0000
323 A B 0.0000
324 S B 0.0000
325 H B 0.0000
326 K B -1.8758
327 D B -2.1766
328 D B -2.9092
329 E B -2.5873
330 D B -3.3184
331 K B -2.3946
332 F B -1.5890
333 F B 0.0000
334 P B 0.0000
335 M B 0.0000
336 S B 0.0000
337 G B 0.0000
338 V B 0.0000
339 M B 0.0000
340 I B 0.0000
341 F B 0.0000
342 G B -1.3703
343 K B -2.3340
344 E B -2.3060
345 S B -1.7121
346 A B 0.0000
347 G B -0.9117
348 A B -0.4875
349 S B -0.5456
350 N B -0.7115
351 T B 0.0000
352 A B -0.5994
353 L B -0.8451
354 D B -1.9082
355 N B -1.7480
356 V B 0.0000
357 M B 0.0000
358 I B -0.0134
359 T B 0.0000
360 D B -1.2462
361 E B 0.0000
362 E B -1.5990
363 E B -0.8412
364 I B 0.0000
365 K B -0.6865
366 A B 0.0000
367 T B 0.0000
368 N B 0.0000
369 P B 0.0000
370 V B 0.0000
371 A B 0.0000
372 T B 0.0000
373 E B -0.6578
374 R B -0.8939
375 F B 0.0000
376 G B 0.0000
377 T B 0.0000
378 V B 0.0000
379 A B 0.0000
380 V B -0.1871
381 N B -0.4178
382 F B 0.0231
383 Q B 0.0000
384 S B -1.0144
385 S B -1.2586
386 S B -0.9733
387 T B -1.1558
388 D B -2.0526
389 P B -0.9308
390 A B -0.3586
391 T B -0.3362
392 G B -0.8166
393 D B -1.6767
394 V B 0.0000
395 H B -0.6702
396 A B -0.2585
397 M B 0.0000
398 G B 0.0000
399 A B 0.0000
400 L B 0.0000
401 P B 0.0000
402 G B 0.0000
403 M B 0.0000
404 V B 0.0000
405 W B 0.0000
406 Q B 0.0000
407 D B -0.4402
408 R B 0.0000
409 D B 0.0000
410 V B 0.0000
411 Y B 0.0000
412 L B 0.0000
413 Q B 0.0000
414 G B 0.0000
415 P B 0.0000
416 I B 0.0000
417 W B 0.0000
418 A B 0.0000
419 K B 0.0000
420 I B 0.0000
421 P B 0.0000
422 H B -0.7364
423 T B -0.5338
424 D B -0.7275
425 G B 0.0000
426 H B -0.7312
427 F B 0.0000
428 H B -0.4909
429 P B -0.4878
430 S B -0.3453
431 P B 0.0000
432 L B 0.0000
433 M B 0.0000
434 G B 0.0000
435 G B -0.1316
436 F B 0.0000
437 G B -0.6227
438 L B 0.0000
439 K B -1.9188
440 N B -1.8517
441 P B 0.0000
442 P B 0.0000
443 P B 0.0000
444 Q B 0.0000
445 I B 0.0000
446 L B 0.0000
447 I B 0.0000
448 K B 0.0000
449 N B 0.0000
450 T B 0.1709
451 P B 0.0445
452 V B 0.3937
453 P B 0.0831
454 A B -0.3001
455 N B -1.3247
456 P B -0.9149
457 P B -0.8439
458 A B -0.7459
459 E B -1.0189
460 F B 0.8774
461 S B 0.0311
462 A B 0.0456
463 T B -0.5077
464 K B -1.4405
465 F B -0.2444
466 A B -0.2892
467 S B -0.3155
468 F B 0.2536
469 I B 0.5690
470 T B 0.2100
471 Q B 0.0000
472 Y B 0.3585
473 S B 0.0000
474 T B 0.0513
475 G B 0.0000
476 Q B -0.3146
477 V B 0.0000
478 S B -0.7296
479 V B 0.0000
480 E B -1.3773
481 I B 0.0000
482 E B 0.0000
483 W B 0.0000
484 E B -1.5888
485 L B 0.0000
486 Q B -1.9698
487 K B -2.5539
488 E B -2.2718
489 N B -2.0775
490 S B -1.1870
491 K B -0.3444
492 R B 0.0000
493 W B 1.1294
494 N B 0.0440
495 P B -0.3134
496 E B -0.3586
497 V B -0.0278
498 Q B -0.6069
499 Y B -0.4842
500 T B -0.5626
501 S B -0.6574
502 N B -0.8891
503 Y B 0.2864
504 A B -0.4122
505 K B -1.6156
506 S B -1.0951
507 A B -0.7905
508 N B -0.9928
509 V B 0.4717
510 D B -0.4564
511 F B -0.1097
512 T B 0.4959
513 V B 0.4622
514 D B -0.9955
515 N B -2.0416
516 N B -1.7953
517 G B -0.8405
518 L B -0.0565
519 Y B 0.0306
520 T B -0.2732
521 E B -0.9508
522 P B -0.8790
523 R B -1.0530
524 P B -0.6154
525 I B 0.0000
526 G B -0.2816
527 T B 0.0000
528 R B 0.0000
529 Y B -0.0034
530 L B 0.0000
531 T B 0.0000
532 R B -0.5392
533 P B 0.0000
534 L B 0.0000
17 D C -2.5015
18 G C -1.3343
19 V C 0.3300
20 G C -0.6651
21 N C -1.7444
22 A C -1.2977
23 S C -1.4627
24 G C -1.1647
25 N C -1.1528
26 W C -0.3497
27 H C -1.2735
28 C C -1.0563
29 D C -1.8326
30 S C -0.8290
31 T C -0.2321
32 W C -0.1908
33 L C -0.2673
34 G C -1.3932
35 D C -2.5269
36 R C -1.7275
37 V C 0.0000
38 I C -0.3471
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 0.4233
45 W C 0.0000
46 A C 0.7003
47 L C 0.0000
48 P C 0.0988
49 T C -0.2141
50 Y C -0.1888
51 N C -0.6400
52 N C -0.9480
53 H C -0.2415
54 L C 0.2936
55 Y C -0.1352
56 K C -1.1440
57 Q C -1.2743
58 I C -0.3869
59 S C -0.4749
60 S C 0.0000
61 A C -0.3889
62 S C -0.3205
63 T C -0.4381
64 G C -0.7786
65 A C -0.8061
66 S C -1.1065
67 N C -1.7654
68 D C -1.1802
69 N C -0.9218
70 H C -1.0507
71 Y C -0.3938
72 F C 0.0000
73 G C 0.0000
74 Y C -0.3403
75 S C 0.0000
76 T C 0.0000
77 P C 0.0000
78 W C 0.0000
79 G C 0.0000
80 Y C 0.0000
81 F C 0.0000
82 D C 0.0000
83 F C 0.0000
84 N C 0.0000
85 R C -0.2255
86 F C 0.0000
87 H C 0.0000
88 C C 0.0000
89 H C 0.0000
90 F C 0.0000
91 S C -1.0076
92 P C -1.3444
93 R C -2.3800
94 D C 0.0000
95 W C 0.0000
96 Q C -1.9179
97 R C -2.3036
98 L C 0.0000
99 I C 0.0000
100 N C -1.1780
101 N C -1.8056
102 N C 0.0000
103 W C -0.9091
104 G C 0.0000
105 F C 0.0000
106 R C -0.8762
107 P C 0.0000
108 K C -1.7987
109 R C -2.0581
110 L C 0.0000
111 N C -1.4476
112 F C 0.0000
113 K C -1.1009
114 L C 0.0000
115 F C 0.0000
116 N C -1.0739
117 I C 0.0000
118 Q C -1.0124
119 V C 0.0000
120 K C -0.3671
121 E C 0.1269
122 V C 0.5987
123 T C 0.3882
124 T C -0.4137
125 N C -1.7361
126 D C -2.0957
127 G C -0.9326
128 V C 0.5021
129 T C 0.5155
130 T C 0.9351
131 I C 1.4366
132 A C 0.2073
133 N C -1.0101
134 N C -0.5948
135 L C 0.2957
136 T C -0.0361
137 S C 0.0000
138 T C 0.0000
139 V C 0.0000
140 Q C -0.5780
141 V C 0.0000
142 F C 0.0000
143 S C -0.4980
144 D C 0.0000
145 S C -1.2125
146 E C -2.2712
147 Y C 0.0000
148 Q C -1.0427
149 L C 0.0000
150 P C 0.0000
151 Y C 0.0000
152 V C 0.0000
153 L C 0.0000
154 G C -0.1021
155 S C -0.1406
156 A C 0.0000
157 H C 0.0000
158 Q C -0.5552
159 G C -0.0977
160 C C -0.0243
161 L C 0.0000
162 P C 0.1011
163 P C -0.0745
164 F C 0.5727
165 P C 0.0309
166 A C -0.1536
167 D C -0.4653
168 V C 1.2618
169 F C 0.0000
170 M C 1.3869
171 I C 0.0000
172 P C 0.0000
173 Q C 0.1304
174 Y C 0.0000
175 G C 0.0000
176 Y C 0.0000
177 L C 0.0000
178 T C 0.0000
179 L C 0.0506
180 N C 0.0000
181 N C -1.1725
182 G C -1.0536
183 S C -1.0024
184 Q C -1.1558
185 A C -0.3746
186 V C 0.1804
187 G C -0.1559
188 R C -0.2100
189 S C 0.0000
190 S C 0.0000
191 F C 0.3770
192 Y C 0.0000
193 C C 0.4633
194 L C 0.0000
195 E C -0.5713
196 Y C 0.8513
197 F C 0.0000
198 P C -0.4032
199 S C -0.6463
200 Q C -1.2145
201 M C -0.3975
202 L C 0.0000
203 R C -1.8441
204 T C -1.3617
205 G C 0.0000
206 N C -1.9635
207 N C -1.6007
208 F C -0.5612
209 T C -0.4835
210 F C -0.2366
211 S C -0.7805
212 Y C -0.7986
213 T C -1.3406
214 F C 0.0000
215 E C -2.0801
216 E C -2.2144
217 V C 0.0000
218 P C -0.5971
219 F C -0.1041
220 H C 0.0000
221 S C 0.0000
222 S C 0.0000
223 Y C -0.1027
224 A C 0.0000
225 H C 0.0000
226 S C 0.0000
227 Q C 0.0000
228 S C 0.0000
229 L C 0.0000
230 D C 0.0000
231 R C 0.0000
232 L C 0.1934
233 M C 0.0000
234 N C 0.0000
235 P C 0.0000
236 L C 0.4300
237 I C -0.0512
238 D C -0.7428
239 Q C 0.0000
240 Y C 0.0000
241 L C 0.0000
242 Y C 0.0000
243 Y C -0.0356
244 L C 0.0000
245 N C -0.5559
246 R C -1.1277
247 T C 0.0000
248 Q C -2.2067
249 N C -2.4175
250 Q C -2.3098
251 S C -1.6061
252 G C -1.4869
253 S C -1.1025
254 A C -1.5239
255 Q C -2.6461
256 N C -2.8007
257 K C -2.3127
258 D C -1.7854
259 L C 0.0000
260 L C -0.7066
261 F C 0.0000
262 S C 0.0000
263 R C -0.6233
264 G C 0.0000
265 S C -0.3286
266 P C -0.1163
267 A C -0.1048
268 G C -0.1854
269 M C 0.0000
270 S C 0.0000
271 V C 0.0728
272 Q C 0.0000
273 P C 0.0000
274 K C -0.1352
275 N C 0.0000
276 W C 0.0000
277 L C 0.0000
278 P C 0.0000
279 G C 0.0000
280 P C 0.0000
281 C C 0.0000
282 Y C 0.0000
283 R C 0.0000
284 Q C 0.0000
285 Q C 0.0000
286 R C -0.1424
287 V C 0.0000
288 S C 0.0000
289 K C -1.4302
290 T C -1.1355
291 K C -1.6804
292 T C -1.2647
293 D C -1.2778
294 N C 0.0000
295 N C 0.0000
296 N C -2.4777
297 S C -1.7710
298 N C -1.2849
299 F C 0.0000
300 T C 0.0000
301 W C 0.1608
302 T C 0.0111
303 G C 0.0000
304 A C 0.0000
305 S C 0.0000
306 K C 0.0000
307 Y C 0.0000
308 N C 0.0000
309 L C 0.0000
310 N C -0.8154
311 G C -0.8173
312 R C 0.0000
313 E C -0.5017
314 S C 0.0000
315 I C 0.0000
316 I C 0.0000
317 N C 0.0000
318 P C 0.0000
319 G C 0.0000
320 T C 0.0000
321 A C -0.0761
322 M C 0.0000
323 A C 0.0000
324 S C 0.0000
325 H C 0.0000
326 K C -1.8776
327 D C -2.1598
328 D C -2.8560
329 E C -2.4598
330 D C -3.2546
331 K C -2.3700
332 F C -1.5305
333 F C 0.0000
334 P C 0.0000
335 M C 0.0000
336 S C 0.0000
337 G C 0.0000
338 V C 0.0000
339 M C 0.0000
340 I C 0.0000
341 F C 0.0000
342 G C -1.3690
343 K C -2.3318
344 E C -2.3199
345 S C -1.7109
346 A C 0.0000
347 G C -0.9024
348 A C -0.4749
349 S C -0.5225
350 N C -0.6934
351 T C 0.0000
352 A C -0.6261
353 L C -0.8717
354 D C -1.9281
355 N C -1.7577
356 V C 0.0000
357 M C 0.0000
358 I C -0.0422
359 T C 0.0000
360 D C -1.2404
361 E C 0.0000
362 E C -1.5301
363 E C -0.8057
364 I C 0.0000
365 K C -0.7151
366 A C 0.0000
367 T C 0.0000
368 N C 0.0000
369 P C 0.0000
370 V C 0.0000
371 A C 0.0000
372 T C 0.0000
373 E C -0.9296
374 R C -1.1139
375 F C 0.0000
376 G C 0.0000
377 T C 0.0000
378 V C 0.0000
379 A C 0.0000
380 V C -0.1671
381 N C -0.3500
382 F C 0.1226
383 Q C 0.0000
384 S C -0.9399
385 S C -1.1633
386 S C -0.9253
387 T C -1.1112
388 D C -1.9954
389 P C -0.9184
390 A C -0.3567
391 T C -0.3871
392 G C -0.9232
393 D C -1.9280
394 V C 0.0000
395 H C -0.7538
396 A C -0.2804
397 M C 0.0000
398 G C 0.0000
399 A C 0.0000
400 L C 0.0000
401 P C 0.0000
402 G C 0.0000
403 M C 0.0000
404 V C 0.0000
405 W C 0.0000
406 Q C 0.0000
407 D C -0.4351
408 R C 0.0000
409 D C 0.0000
410 V C 0.0000
411 Y C 0.0000
412 L C 0.0000
413 Q C 0.0000
414 G C 0.0000
415 P C 0.0000
416 I C 0.0000
417 W C 0.0000
418 A C 0.0000
419 K C 0.0000
420 I C 0.0000
421 P C 0.0000
422 H C -0.5063
423 T C -0.4540
424 D C -0.6733
425 G C 0.0000
426 H C -0.5808
427 F C 0.0000
428 H C -0.4691
429 P C -0.3878
430 S C -0.3333
431 P C 0.0000
432 L C 0.0000
433 M C 0.0000
434 G C 0.0000
435 G C -0.1258
436 F C 0.0000
437 G C -0.5238
438 L C 0.0000
439 K C -1.3829
440 N C -1.7319
441 P C 0.0000
442 P C 0.0000
443 P C 0.0000
444 Q C 0.0000
445 I C 0.0000
446 L C 0.0000
447 I C 0.0000
448 K C 0.0000
449 N C 0.0000
450 T C 0.1506
451 P C 0.0659
452 V C 0.4621
453 P C 0.1339
454 A C -0.2544
455 N C -1.3055
456 P C -0.9116
457 P C -0.8434
458 A C -0.7460
459 E C -1.0195
460 F C 0.8778
461 S C 0.0286
462 A C 0.0433
463 T C -0.5122
464 K C -1.4502
465 F C -0.2560
466 A C -0.2252
467 S C -0.2755
468 F C 0.3470
469 I C 0.6732
470 T C 0.2633
471 Q C 0.0000
472 Y C 0.4023
473 S C 0.0000
474 T C 0.0340
475 G C 0.0000
476 Q C -0.3603
477 V C 0.0000
478 S C -0.7683
479 V C 0.0000
480 E C -1.3603
481 I C 0.0000
482 E C 0.0000
483 W C 0.0000
484 E C -1.5092
485 L C 0.0000
486 Q C -1.9474
487 K C -2.5241
488 E C -2.2792
489 N C -2.0809
490 S C -1.1781
491 K C -0.1412
492 R C 0.0000
493 W C 1.1366
494 N C 0.0533
495 P C -0.3066
496 E C -0.3502
497 V C -0.0087
498 Q C -0.5965
499 Y C -0.4749
500 T C -0.5578
501 S C -0.6566
502 N C -0.8883
503 Y C 0.2862
504 A C -0.4137
505 K C -1.6169
506 S C -1.0939
507 A C -0.7863
508 N C -0.9811
509 V C 0.4832
510 D C -0.4435
511 F C -0.1072
512 T C 0.4892
513 V C 0.4491
514 D C -0.9913
515 N C -2.0436
516 N C -1.8145
517 G C -0.8733
518 L C -0.1460
519 Y C -0.0127
520 T C -0.2967
521 E C -0.9463
522 P C -0.8746
523 R C -1.0503
524 P C -0.6192
525 I C 0.0000
526 G C -0.2830
527 T C 0.0000
528 R C 0.0000
529 Y C 0.0010
530 L C 0.0000
531 T C 0.0000
532 R C -0.5384
533 P C 0.0000
534 L C 0.0000
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 -0.1563 4.4406 View CSV PDB
4.5 -0.192 4.3216 View CSV PDB
5.0 -0.2344 4.1402 View CSV PDB
5.5 -0.2775 3.9642 View CSV PDB
6.0 -0.3153 3.9627 View CSV PDB
6.5 -0.3438 3.9701 View CSV PDB
7.0 -0.3629 3.9849 View CSV PDB
7.5 -0.3754 4.0037 View CSV PDB
8.0 -0.3835 4.0241 View CSV PDB
8.5 -0.3868 4.0448 View CSV PDB
9.0 -0.3836 4.065 View CSV PDB