Project name: AAV1_3mer_M2

Status: done

Started: 2026-10-21 17:44:07
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]                                                (00:00:01)
[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.  (00:00:10)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:07:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a5b9ee2f4336/tmp/folded.pdb                   (00:07:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:21:35)
Show buried residues

Minimal score value
-3.4036
Maximal score value
1.4263
Average score
-0.4443
Total score value
-690.4198

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 -2.5350
18 G A -1.2506
19 V A 0.3595
20 G A -0.6305
21 N A -1.7235
22 A A -1.3065
23 S A 0.0000
24 G A -1.3414
25 N A -1.0990
26 W A -0.2710
27 H A -1.1775
28 C A -0.9381
29 D A -1.7803
30 S A -0.8685
31 T A -0.2697
32 W A -0.2564
33 L A -0.3092
34 G A -1.3976
35 D A -2.5085
36 R A -1.6111
37 V A 0.0000
38 I A -0.3625
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 0.4113
45 W A 0.0000
46 A A 0.7074
47 L A 0.0000
48 P A 0.1227
49 T A -0.2079
50 Y A -0.1697
51 N A -0.6654
52 N A -1.0692
53 H A -0.3214
54 L A 0.0985
55 Y A -0.2021
56 K A -1.1379
57 Q A -1.2339
58 I A -0.3157
59 S A -0.3894
60 S A 0.0000
61 A A -0.3654
62 S A -0.3181
63 T A -0.4369
64 G A -0.7763
65 A A -0.7985
66 S A -1.0979
67 N A -1.7524
68 D A -1.1548
69 N A -0.9032
70 H A -0.9981
71 Y A -0.3256
72 F A -0.1847
73 G A 0.0000
74 Y A -0.2875
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 -0.2321
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 -1.1253
92 P A -1.4552
93 R A -2.5477
94 D A -1.8390
95 W A 0.0000
96 Q A -2.0984
97 R A -2.6047
98 L A 0.0000
99 I A 0.0000
100 N A -1.3154
101 N A -1.9154
102 N A 0.0000
103 W A -0.9296
104 G A 0.0000
105 F A 0.0000
106 R A -0.8943
107 P A 0.0000
108 K A -1.8630
109 R A -2.1951
110 L A 0.0000
111 N A -1.4853
112 F A 0.0000
113 K A -1.0789
114 L A 0.0000
115 F A 0.0000
116 N A -1.2594
117 I A 0.0000
118 Q A -0.9975
119 V A 0.0000
120 K A -0.3733
121 E A 0.0496
122 V A 0.6723
123 T A 0.3381
124 T A -0.4235
125 N A -1.7792
126 D A -2.0941
127 G A -0.9316
128 V A 0.4973
129 T A 0.5043
130 T A 0.8947
131 I A 1.3662
132 A A 0.1760
133 N A -1.0020
134 N A -0.5569
135 L A 0.2563
136 T A -0.0059
137 S A 0.0000
138 T A -0.5609
139 V A 0.0000
140 Q A -0.5307
141 V A 0.0000
142 F A 0.0000
143 S A -0.4394
144 D A 0.0000
145 S A -1.1433
146 E A -2.1791
147 Y A -1.3084
148 Q A -0.9429
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 -0.1369
155 S A -0.1843
156 A A 0.0000
157 H A 0.0000
158 Q A -0.6371
159 G A -0.1426
160 C A -0.0269
161 L A 0.0000
162 P A 0.0608
163 P A -0.0978
164 F A 0.5428
165 P A 0.0015
166 A A -0.2322
167 D A -0.6876
168 V A 1.1803
169 F A 0.0000
170 M A 1.3871
171 I A 0.0000
172 P A 0.0000
173 Q A 0.1484
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 0.0000
180 N A 0.0000
181 N A -1.2443
182 G A -1.1151
183 S A -0.9447
184 Q A -1.2113
185 A A -0.5428
186 V A -0.1772
187 G A -0.3804
188 R A -0.4475
189 S A 0.0000
190 S A 0.0000
191 F A 0.3766
192 Y A 0.0000
193 C A 0.4768
194 L A 0.0000
195 E A -0.5716
196 Y A 0.9152
197 F A 0.1131
198 P A -0.3076
199 S A -0.5712
200 Q A -1.1740
201 M A -0.2943
202 L A 0.0000
203 R A -1.8401
204 T A -1.3873
205 G A 0.0000
206 N A -2.0903
207 N A -1.7893
208 F A 0.0000
209 T A -0.5613
210 F A -0.2523
211 S A -0.7975
212 Y A -0.8430
213 T A -1.4000
214 F A 0.0000
215 E A -2.0562
216 E A -2.1498
217 V A 0.0000
218 P A -0.5761
219 F A -0.1069
220 H A 0.0000
221 S A 0.0000
222 S A 0.0000
223 Y A 0.0000
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 0.1767
233 M A 0.0000
234 N A 0.0000
235 P A 0.0000
236 L A 0.4816
237 I A 0.0603
238 D A -0.5411
239 Q A 0.0000
240 Y A 0.0000
241 L A 0.0000
242 Y A 0.0000
243 Y A -0.0535
244 L A 0.0000
245 N A -0.5867
246 R A -1.1633
247 T A 0.0000
248 Q A -2.3182
249 N A -2.4647
250 Q A -2.3111
251 S A -1.6314
252 G A -1.5022
253 S A -1.1264
254 A A -1.5681
255 Q A -2.6597
256 N A -2.8873
257 K A -2.3755
258 D A -1.8273
259 L A 0.0000
260 L A -0.7425
261 F A 0.0000
262 S A 0.0000
263 R A -0.6143
264 G A 0.0000
265 S A -0.2709
266 P A -0.0685
267 A A -0.0832
268 G A -0.1868
269 M A 0.0000
270 S A 0.0000
271 V A 0.0684
272 Q A 0.0000
273 P A 0.0000
274 K A -0.1286
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 -0.0731
287 V A 0.0000
288 S A 0.0000
289 K A -1.6710
290 T A -1.2896
291 K A -1.8127
292 T A -1.2743
293 D A -1.3017
294 N A 0.0000
295 N A 0.0000
296 N A -2.2038
297 S A -1.6984
298 N A -1.5246
299 F A 0.0000
300 T A 0.0000
301 W A 0.1329
302 T A -0.0098
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 0.0000
309 L A 0.0000
310 N A -0.7567
311 G A -0.7784
312 R A 0.0000
313 E A -0.5251
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 -0.0743
322 M A 0.0000
323 A A 0.0000
324 S A 0.0000
325 H A 0.0000
326 K A -1.8196
327 D A -2.1453
328 D A -2.9230
329 E A -2.6280
330 D A -3.4036
331 K A -2.5671
332 F A 0.0000
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 -1.3613
343 K A -2.3049
344 E A -2.3116
345 S A -1.7111
346 A A 0.0000
347 G A -0.9110
348 A A -0.5218
349 S A -0.5367
350 N A -0.7366
351 T A 0.0000
352 A A -0.6225
353 L A -0.8159
354 D A -1.8991
355 N A -1.7562
356 V A 0.0000
357 M A 0.0000
358 I A -0.2394
359 T A 0.0000
360 D A -1.3269
361 E A 0.0000
362 E A -1.5137
363 E A -0.8372
364 I A 0.0000
365 K A -0.7260
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 -0.6015
374 R A -0.9590
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 -0.1180
381 N A -0.3245
382 F A 0.0929
383 Q A 0.0000
384 S A -0.9848
385 S A -1.2266
386 S A -0.9485
387 T A -1.1250
388 D A -2.0158
389 P A -0.9172
390 A A -0.3491
391 T A -0.3854
392 G A -0.9258
393 D A -1.9010
394 V A 0.0000
395 H A -0.7095
396 A A -0.2812
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 -0.4379
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 -0.8198
420 I A 0.0000
421 P A 0.0000
422 H A -0.6725
423 T A -0.4682
424 D A -0.6644
425 G A 0.0000
426 H A -0.6506
427 F A 0.0000
428 H A -0.4875
429 P A -0.4713
430 S A -0.3538
431 P A 0.0000
432 L A 0.0000
433 M A 0.0000
434 G A 0.0000
435 G A -0.1358
436 F A 0.0000
437 G A -0.6652
438 L A 0.0000
439 K A -1.9360
440 N A -2.0026
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 0.1634
451 P A 0.0343
452 V A 0.3604
453 P A 0.0749
454 A A -0.3057
455 N A -1.3257
456 P A -0.9181
457 P A -0.8464
458 A A -0.7528
459 E A -1.0178
460 F A 0.8800
461 S A 0.0242
462 A A 0.0289
463 T A -0.5243
464 K A -1.4687
465 F A -0.2950
466 A A -0.2599
467 S A -0.3128
468 F A 0.2772
469 I A 0.6530
470 T A 0.1934
471 Q A 0.0000
472 Y A 0.4036
473 S A 0.0000
474 T A 0.0530
475 G A 0.0000
476 Q A -0.2954
477 V A 0.0000
478 S A -0.6986
479 V A 0.0000
480 E A -1.3563
481 I A 0.0000
482 E A 0.0000
483 W A 0.0000
484 E A -1.5086
485 L A 0.0000
486 Q A -1.9285
487 K A -2.4192
488 E A -2.2670
489 N A -2.0265
490 S A -1.1436
491 K A -0.3135
492 R A 0.0000
493 W A 1.1351
494 N A 0.0359
495 P A -0.3497
496 E A -0.4267
497 V A -0.1789
498 Q A -0.7677
499 Y A -0.5758
500 T A -0.6065
501 S A -0.6918
502 N A -0.8865
503 Y A 0.2957
504 A A -0.3913
505 K A -1.6148
506 S A -1.0940
507 A A -0.8039
508 N A -1.0228
509 V A 0.4297
510 D A -0.5401
511 F A -0.1669
512 T A 0.4331
513 V A 0.3694
514 D A -1.1593
515 N A -2.1181
516 N A -1.8711
517 G A -1.1174
518 L A -0.2307
519 Y A -0.0823
520 T A -0.3261
521 E A -0.9574
522 P A -0.8965
523 R A -1.0751
524 P A -0.6367
525 I A 0.0000
526 G A -0.3090
527 T A 0.0000
528 R A 0.0000
529 Y A -0.1501
530 L A 0.0000
531 T A 0.0000
532 R A -0.6203
533 P A 0.0000
534 L A 0.0000
17 D B -2.5461
18 G B -1.2865
19 V B 0.3461
20 G B -0.6417
21 N B -1.7334
22 A B -1.3085
23 S B 0.0000
24 G B -1.3603
25 N B -1.1346
26 W B -0.3428
27 H B -1.2470
28 C B -1.0042
29 D B -1.8014
30 S B -0.8517
31 T B -0.3273
32 W B -0.2206
33 L B -0.1928
34 G B -1.2840
35 D B -2.3650
36 R B -2.1916
37 V B 0.0000
38 I B -0.5872
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 0.4145
45 W B 0.0000
46 A B 0.7020
47 L B 0.0000
48 P B 0.1191
49 T B -0.2214
50 Y B -0.1813
51 N B -0.6849
52 N B -1.0970
53 H B -0.3568
54 L B 0.0500
55 Y B -0.2272
56 K B -1.1471
57 Q B -1.2399
58 I B -0.3202
59 S B -0.3973
60 S B 0.0000
61 A B -0.3702
62 S B -0.3179
63 T B -0.4378
64 G B -0.7765
65 A B -0.7982
66 S B -1.0895
67 N B -1.7525
68 D B -1.1492
69 N B -0.9118
70 H B -1.0113
71 Y B -0.3388
72 F B -0.1842
73 G B 0.0000
74 Y B -0.2995
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 -0.2305
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 -1.0525
92 P B -1.4198
93 R B -2.5034
94 D B -1.7556
95 W B 0.0000
96 Q B -2.0474
97 R B -2.4015
98 L B 0.0000
99 I B 0.0000
100 N B 0.0000
101 N B -1.8248
102 N B 0.0000
103 W B -0.9133
104 G B 0.0000
105 F B 0.0000
106 R B -1.0479
107 P B 0.0000
108 K B -2.1916
109 R B -2.5413
110 L B 0.0000
111 N B -1.5823
112 F B 0.0000
113 K B -1.1367
114 L B 0.0000
115 F B 0.0000
116 N B -1.2594
117 I B 0.0000
118 Q B -0.9865
119 V B 0.0000
120 K B -0.4157
121 E B -0.0866
122 V B 0.6172
123 T B 0.3010
124 T B -0.4325
125 N B -1.7792
126 D B -2.0944
127 G B -0.9312
128 V B 0.4965
129 T B 0.4799
130 T B 0.8304
131 I B 1.2297
132 A B 0.1055
133 N B -1.0299
134 N B -0.5664
135 L B 0.2709
136 T B 0.0101
137 S B 0.0000
138 T B -0.5287
139 V B 0.0000
140 Q B -0.5200
141 V B 0.0000
142 F B 0.0000
143 S B -0.4718
144 D B 0.0000
145 S B -1.2027
146 E B -2.2325
147 Y B -1.4103
148 Q B -0.9564
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 -0.1394
155 S B -0.1418
156 A B 0.0000
157 H B 0.0000
158 Q B -0.4665
159 G B -0.0605
160 C B -0.0076
161 L B 0.0000
162 P B 0.1182
163 P B -0.0338
164 F B 0.6730
165 P B 0.0728
166 A B -0.1594
167 D B -0.5564
168 V B 1.2297
169 F B 0.0000
170 M B 1.3851
171 I B 0.0000
172 P B 0.0000
173 Q B 0.1475
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 -1.2321
182 G B -1.0824
183 S B -0.9596
184 Q B -1.1881
185 A B -0.4689
186 V B -0.0304
187 G B -0.2702
188 R B -0.3190
189 S B 0.0000
190 S B 0.0000
191 F B 0.3878
192 Y B 0.0000
193 C B 0.3864
194 L B 0.0000
195 E B -0.8178
196 Y B 0.7340
197 F B 0.0000
198 P B -0.4342
199 S B -0.6512
200 Q B -1.1674
201 M B -0.2377
202 L B 0.0000
203 R B -1.7995
204 T B -1.3702
205 G B 0.0000
206 N B -2.0654
207 N B -1.7720
208 F B 0.0000
209 T B -0.5855
210 F B -0.2809
211 S B -0.8524
212 Y B -0.9383
213 T B -1.5551
214 F B 0.0000
215 E B -2.1459
216 E B -2.1195
217 V B 0.0000
218 P B -0.5553
219 F B -0.0934
220 H B 0.0000
221 S B 0.0000
222 S B 0.0000
223 Y B 0.0000
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 0.1751
233 M B 0.0000
234 N B 0.0000
235 P B 0.0000
236 L B 0.4461
237 I B -0.0200
238 D B -0.6782
239 Q B 0.0000
240 Y B 0.0000
241 L B 0.0000
242 Y B 0.0000
243 Y B -0.0421
244 L B 0.0000
245 N B -0.5649
246 R B -1.1085
247 T B 0.0000
248 Q B -2.2436
249 N B -2.2829
250 Q B -2.2145
251 S B -1.5441
252 G B -1.4489
253 S B -1.0758
254 A B -1.4750
255 Q B -2.5264
256 N B -2.6390
257 K B -2.2333
258 D B -1.8324
259 L B 0.0000
260 L B -0.7214
261 F B 0.0000
262 S B 0.0000
263 R B -0.6303
264 G B 0.0000
265 S B -0.3177
266 P B -0.1009
267 A B -0.0958
268 G B -0.1841
269 M B 0.0000
270 S B 0.0000
271 V B 0.0676
272 Q B 0.0000
273 P B 0.0000
274 K B -0.1234
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 -0.1035
287 V B 0.0000
288 S B 0.0000
289 K B -1.5740
290 T B -1.2121
291 K B -1.7497
292 T B -1.2678
293 D B -1.2938
294 N B 0.0000
295 N B 0.0000
296 N B -2.2987
297 S B -1.6950
298 N B -1.4069
299 F B 0.0000
300 T B 0.0000
301 W B 0.1676
302 T B 0.0268
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 -0.7543
311 G B -0.7857
312 R B 0.0000
313 E B -0.5279
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 -0.0739
322 M B 0.0000
323 A B 0.0000
324 S B 0.0000
325 H B 0.0000
326 K B -1.7828
327 D B -2.2424
328 D B -2.9108
329 E B -2.4834
330 D B -3.2960
331 K B -2.3863
332 F B -1.5530
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 -1.3930
343 K B -2.3404
344 E B -2.2937
345 S B -1.7103
346 A B 0.0000
347 G B -0.9084
348 A B -0.4794
349 S B -0.5523
350 N B -0.7737
351 T B 0.0000
352 A B -0.6370
353 L B -0.8389
354 D B -1.9097
355 N B -1.7630
356 V B 0.0000
357 M B 0.0000
358 I B -0.2884
359 T B 0.0000
360 D B -1.4017
361 E B 0.0000
362 E B -1.6567
363 E B -0.9180
364 I B 0.0000
365 K B -0.7042
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 -0.6541
374 R B -0.8542
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 -0.0751
381 N B -0.3074
382 F B 0.1477
383 Q B 0.0000
384 S B -0.9481
385 S B -1.1859
386 S B -0.9328
387 T B -1.1012
388 D B -1.9923
389 P B -0.9058
390 A B -0.3416
391 T B -0.3145
392 G B -0.7670
393 D B -1.5712
394 V B 0.0000
395 H B -0.6377
396 A B -0.2424
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 -0.4325
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 -1.0819
420 I B 0.0000
421 P B 0.0000
422 H B -1.2877
423 T B -0.7551
424 D B -0.8111
425 G B 0.0000
426 H B -0.7680
427 F B 0.0000
428 H B -0.4972
429 P B -0.5336
430 S B -0.3583
431 P B 0.0000
432 L B 0.0000
433 M B 0.0000
434 G B 0.0000
435 G B -0.1315
436 F B 0.0000
437 G B -0.7860
438 L B 0.0000
439 K B -2.5669
440 N B -2.4702
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 0.1727
451 P B 0.0104
452 V B 0.3946
453 P B 0.0703
454 A B -0.3300
455 N B -1.3353
456 P B -0.9182
457 P B -0.8481
458 A B -0.7537
459 E B -1.0183
460 F B 0.8804
461 S B 0.0285
462 A B 0.0332
463 T B -0.5167
464 K B -1.4578
465 F B -0.2747
466 A B -0.2603
467 S B -0.3332
468 F B 0.2215
469 I B 0.5663
470 T B 0.1462
471 Q B 0.0000
472 Y B 0.3713
473 S B 0.0000
474 T B 0.0507
475 G B 0.0000
476 Q B -0.3291
477 V B 0.0000
478 S B 0.0000
479 V B 0.0000
480 E B -1.4601
481 I B 0.0000
482 E B -1.5349
483 W B 0.0000
484 E B -1.7713
485 L B 0.0000
486 Q B -1.9781
487 K B -2.5141
488 E B -2.2990
489 N B -2.0363
490 S B -1.1209
491 K B -0.2973
492 R B 0.0000
493 W B 1.1306
494 N B 0.0358
495 P B -0.3465
496 E B -0.3979
497 V B -0.0975
498 Q B -0.7586
499 Y B -0.5374
500 T B -0.6083
501 S B -0.7106
502 N B -0.8872
503 Y B 0.2958
504 A B -0.3896
505 K B -1.6145
506 S B -1.0938
507 A B -0.7986
508 N B -1.0116
509 V B 0.4364
510 D B -0.5655
511 F B -0.1859
512 T B 0.4793
513 V B 0.4706
514 D B -1.0644
515 N B -2.0694
516 N B -1.8168
517 G B -1.0263
518 L B -0.0700
519 Y B 0.0276
520 T B -0.2996
521 E B -1.0182
522 P B -1.0094
523 R B -1.3100
524 P B -0.7552
525 I B 0.0000
526 G B -0.3411
527 T B 0.0000
528 R B 0.0000
529 Y B -0.1282
530 L B 0.0000
531 T B 0.0000
532 R B 0.0000
533 P B 0.0000
534 L B 0.0000
17 D C -2.5068
18 G C -1.2055
19 V C 0.3824
20 G C -0.6172
21 N C -1.7093
22 A C -1.2975
23 S C 0.0000
24 G C -1.3501
25 N C -1.1014
26 W C -0.2743
27 H C -1.1443
28 C C -0.9159
29 D C -1.7615
30 S C -0.7867
31 T C -0.2379
32 W C -0.1531
33 L C -0.1911
34 G C -1.3698
35 D C -2.5605
36 R C -1.8725
37 V C 0.0000
38 I C -0.4003
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 0.3899
45 W C 0.0000
46 A C 0.6532
47 L C 0.0000
48 P C 0.0470
49 T C -0.2490
50 Y C -0.2385
51 N C -0.7307
52 N C -1.0851
53 H C -0.3162
54 L C 0.1582
55 Y C -0.2326
56 K C -1.2084
57 Q C -1.2664
58 I C -0.3380
59 S C -0.3950
60 S C 0.0000
61 A C -0.3657
62 S C -0.3175
63 T C -0.4374
64 G C -0.7767
65 A C -0.7987
66 S C -1.0961
67 N C -1.7650
68 D C -1.1744
69 N C -0.9133
70 H C -1.0044
71 Y C -0.2934
72 F C -0.1018
73 G C 0.0000
74 Y C -0.3226
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 -0.2304
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 -0.9918
92 P C -1.3559
93 R C -2.3579
94 D C 0.0000
95 W C 0.0000
96 Q C -1.8601
97 R C -2.0993
98 L C 0.0000
99 I C 0.0000
100 N C 0.0000
101 N C -1.7721
102 N C 0.0000
103 W C 0.0000
104 G C 0.0000
105 F C 0.0000
106 R C -0.9679
107 P C 0.0000
108 K C -2.1210
109 R C -1.8165
110 L C 0.0000
111 N C -0.8952
112 F C 0.0000
113 K C -1.0262
114 L C 0.0000
115 F C 0.0000
116 N C -1.2470
117 I C 0.0000
118 Q C -0.9841
119 V C 0.0000
120 K C -0.3882
121 E C -0.0237
122 V C 0.6726
123 T C 0.3400
124 T C -0.4142
125 N C -1.7795
126 D C -2.0948
127 G C -0.9298
128 V C 0.4989
129 T C 0.5213
130 T C 0.9223
131 I C 1.4263
132 A C 0.1940
133 N C -1.0076
134 N C -0.5605
135 L C 0.2326
136 T C -0.0391
137 S C 0.0000
138 T C -0.5164
139 V C 0.0000
140 Q C -0.5112
141 V C 0.0000
142 F C 0.0000
143 S C -0.4649
144 D C 0.0000
145 S C -1.1943
146 E C -2.2350
147 Y C -1.4075
148 Q C -0.9349
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 -0.1403
155 S C -0.1553
156 A C 0.0000
157 H C 0.0000
158 Q C -0.4806
159 G C -0.0960
160 C C -0.0141
161 L C 0.0000
162 P C 0.0696
163 P C -0.0750
164 F C 0.5844
165 P C 0.0208
166 A C -0.2189
167 D C -0.6780
168 V C 1.1560
169 F C 0.0000
170 M C 1.2458
171 I C 0.0000
172 P C 0.0000
173 Q C 0.0995
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 0.0958
180 N C 0.0000
181 N C -1.1684
182 G C -1.0441
183 S C -0.9270
184 Q C -1.1128
185 A C -0.3293
186 V C 0.1914
187 G C -0.2056
188 R C -0.1994
189 S C 0.0000
190 S C 0.0000
191 F C 0.3756
192 Y C 0.0000
193 C C 0.4269
194 L C 0.0000
195 E C -0.6717
196 Y C 0.8046
197 F C 0.0000
198 P C -0.4057
199 S C -0.6255
200 Q C -1.1778
201 M C -0.2592
202 L C 0.0000
203 R C -1.7380
204 T C -1.3369
205 G C 0.0000
206 N C -2.0534
207 N C -1.7963
208 F C 0.0000
209 T C -0.5052
210 F C -0.1431
211 S C -0.5257
212 Y C -0.6842
213 T C -1.2887
214 F C 0.0000
215 E C -2.1845
216 E C -2.2217
217 V C 0.0000
218 P C -0.5729
219 F C -0.1260
220 H C 0.0000
221 S C 0.0000
222 S C 0.0000
223 Y C 0.0000
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 0.1951
233 M C 0.0000
234 N C 0.0000
235 P C 0.0000
236 L C 0.4177
237 I C -0.1247
238 D C -0.9160
239 Q C 0.0000
240 Y C 0.0000
241 L C 0.0000
242 Y C 0.0000
243 Y C -0.0410
244 L C 0.0000
245 N C -0.5728
246 R C -1.1103
247 T C 0.0000
248 Q C -2.2442
249 N C -2.3730
250 Q C -2.2644
251 S C -1.5750
252 G C -1.4520
253 S C -1.1051
254 A C -1.5401
255 Q C -2.6249
256 N C -2.8487
257 K C -2.3274
258 D C -1.7810
259 L C 0.0000
260 L C -0.6836
261 F C 0.0000
262 S C 0.0000
263 R C -0.6748
264 G C 0.0000
265 S C -0.3993
266 P C -0.1457
267 A C -0.1203
268 G C -0.1838
269 M C 0.0000
270 S C 0.0000
271 V C 0.0667
272 Q C 0.0000
273 P C 0.0000
274 K C -0.1264
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 -0.0999
287 V C 0.0000
288 S C 0.0000
289 K C -1.6804
290 T C -1.2447
291 K C -1.7014
292 T C -1.2161
293 D C -1.2675
294 N C 0.0000
295 N C 0.0000
296 N C -2.1558
297 S C -1.6197
298 N C -1.3610
299 F C 0.0000
300 T C 0.0000
301 W C 0.1653
302 T C 0.0219
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 -0.8378
311 G C -1.0782
312 R C 0.0000
313 E C -0.5536
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 -0.0727
322 M C 0.0000
323 A C 0.0000
324 S C 0.0000
325 H C 0.0000
326 K C -1.7905
327 D C -2.1048
328 D C -2.8538
329 E C -2.4886
330 D C -3.3468
331 K C -2.4935
332 F C -1.6353
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 -1.3646
343 K C -2.3057
344 E C -2.3119
345 S C -1.7085
346 A C 0.0000
347 G C -0.9061
348 A C -0.4907
349 S C -0.5333
350 N C -0.7330
351 T C 0.0000
352 A C -0.6412
353 L C -0.8425
354 D C -1.8959
355 N C -1.7534
356 V C 0.0000
357 M C 0.0000
358 I C -0.2671
359 T C 0.0000
360 D C -1.4352
361 E C 0.0000
362 E C -1.7126
363 E C -1.0096
364 I C 0.0000
365 K C -0.7267
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 -0.6582
374 R C -0.8728
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 -0.0912
381 N C -0.2536
382 F C 0.3271
383 Q C 0.0000
384 S C -0.8939
385 S C -1.1883
386 S C -0.9214
387 T C -1.0612
388 D C -1.9593
389 P C -0.8827
390 A C -0.3200
391 T C -0.3030
392 G C -0.7427
393 D C -1.5228
394 V C 0.0000
395 H C -0.6341
396 A C -0.2401
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 -0.4268
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 -1.1049
420 I C 0.0000
421 P C 0.0000
422 H C -1.3735
423 T C -0.8011
424 D C -0.8150
425 G C 0.0000
426 H C -0.7676
427 F C 0.0000
428 H C -0.4890
429 P C -0.5314
430 S C -0.3552
431 P C 0.0000
432 L C 0.0000
433 M C 0.0000
434 G C 0.0000
435 G C -0.1307
436 F C 0.0000
437 G C -0.7927
438 L C 0.0000
439 K C -2.5998
440 N C -2.4847
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 0.1707
451 P C 0.0329
452 V C 0.4091
453 P C 0.0704
454 A C -0.3193
455 N C -1.3313
456 P C -0.9234
457 P C -0.8485
458 A C -0.7534
459 E C -1.0189
460 F C 0.8785
461 S C 0.0192
462 A C 0.0257
463 T C -0.5280
464 K C -1.4744
465 F C -0.3071
466 A C -0.2492
467 S C -0.3189
468 F C 0.2570
469 I C 0.6094
470 T C 0.1594
471 Q C 0.0000
472 Y C 0.3830
473 S C 0.0000
474 T C 0.0340
475 G C 0.0000
476 Q C -0.3176
477 V C 0.0000
478 S C -0.6133
479 V C 0.0000
480 E C -0.9934
481 I C 0.0000
482 E C 0.0000
483 W C 0.0000
484 E C -1.6535
485 L C 0.0000
486 Q C -2.0418
487 K C -2.6601
488 E C -2.3688
489 N C -2.1196
490 S C -1.2074
491 K C -0.2987
492 R C 0.0000
493 W C 1.1333
494 N C 0.0328
495 P C -0.3494
496 E C -0.4110
497 V C -0.1384
498 Q C -0.6971
499 Y C -0.4979
500 T C -0.5956
501 S C -0.7107
502 N C -0.8949
503 Y C 0.2960
504 A C -0.3923
505 K C -1.6149
506 S C -1.1024
507 A C -0.8047
508 N C -1.0247
509 V C 0.4115
510 D C -0.5915
511 F C -0.1778
512 T C 0.4390
513 V C 0.4025
514 D C -1.1115
515 N C -2.0935
516 N C -1.8577
517 G C -1.1024
518 L C -0.2211
519 Y C -0.0583
520 T C -0.3168
521 E C -0.9676
522 P C -0.9198
523 R C -1.1045
524 P C -0.6532
525 I C 0.0000
526 G C -0.3281
527 T C 0.0000
528 R C 0.0000
529 Y C -0.1481
530 L C 0.0000
531 T C 0.0000
532 R C -0.6809
533 P C -0.2096
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 -0.1756 4.2819 View CSV PDB
4.5 -0.2113 4.1571 View CSV PDB
5.0 -0.254 3.9783 View CSV PDB
5.5 -0.2975 3.971 View CSV PDB
6.0 -0.3357 3.9689 View CSV PDB
6.5 -0.3644 3.9741 View CSV PDB
7.0 -0.3836 3.9872 View CSV PDB
7.5 -0.3959 4.0052 View CSV PDB
8.0 -0.4037 4.0248 View CSV PDB
8.5 -0.4063 4.0449 View CSV PDB
9.0 -0.4025 4.0642 View CSV PDB