Project name: NP_WT

Status: done

Started: 2026-06-10 09:52:33
Chain sequence(s) A: SSVLKTFERFTIQQELQEQSEDTPIPLETIRPTIRVFVINNNDPVVRSRLLFFNLRIIMSNTAREGHRAGALLSLLSLPSAAMSNHIKLAMHSPEASIDRVEITGFENNSFRVIPDARTSTMSRGEVLAFEALAEDIPDELTLNHQTPFVNLQNDVEDDIFDETEKFLDVCYSVLMQAWIVTCKCMTAPDQPPVSVAKRMAKYQQQGRINACRYVLQPEAQRLIQNAIRKSMVVRHFMTYELQLSQSRSLLANRYYAMVGDIGKYIEHSGMGGFFLTLKYGLGTRWPTLALAAFSGELQKLKALMLHYQSLGPMAKYMALLESPKLMDFVPSEYPLVYSYAMGIGTVLDTNMRNYAYGRSYLNPQYFQLGVETARKQQGAVDNRTAEDLGMTAADKADLTATISKLSLSQLPRGRQPISDPFAGANDRETGGQATDTPVYNFNSLNNRRYDNYDSDSEDRIDNDQDQAIRENRGEPGQPNNQTSENQQRLNLPVPQCTSGMSSEEFQHSMNQYIRAMHEQYRGSQDDDANDATDGNDISLELVGDFDSHHHHHH
B: SSVLKTFERFTIQQELQEQSEDTPIPLETIRPTIRVFVINNNDPVVRSRLLFFNLRIIMSNTAREGHRAGALLSLLSLPSAAMSNHIKLAMHSPEASIDRVEITGFENNSFRVIPDARTSTMSRGEVLAFEALAEDIPDELTLNHQTPFVNLQNDVEDDIFDETEKFLDVCYSVLMQAWIVTCKCMTAPDQPPVSVAKRMAKYQQQGRINACRYVLQPEAQRLIQNAIRKSMVVRHFMTYELQLSQSRSLLANRYYAMVGDIGKYIEHSGMGGFFLTLKYGLGTRWPTLALAAFSGELQKLKALMLHYQSLGPMAKYMALLESPKLMDFVPSEYPLVYSYAMGIGTVLDTNMRNYAYGRSYLNPQYFQLGVETARKQQGAVDNRTAEDLGMTAADKADLTATISKLSLSQLPRGRQPISDPFAGANDRETGGQATDTPVYNFNSLNNRRYDNYDSDSEDRIDNDQDQAIRENRGEPGQPNNQTSENQQRLNLPVPQCTSGMSSEEFQHSMNQYIRAMHEQYRGSQDDDANDATDGNDISLELVGDFDSHHHHHH
input PDB
Selected Chain(s) A,B
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage A: SSVLKTFERFTIQQELQEQSEDTPIPLETIRPTIRVFVINNNDPVVRSRLLFFNLRIIMSNTAREGHRAGALLSLLSLPSAAMSNHIKLAMHSPEASIDRVEITGFENNSFRVIPDARTSTMSRGEVLAFEALAEDIPDELTLNHQTPFVNLQNDVEDDIFDETEKFLDVCYSVLMQAWIVTCKCMTAPDQPPVSVAKRMAKYQQQGRINACRYVLQPEAQRLIQNAIRKSMVVRHFMTYELQLSQSRSLLANRYYAMVGDIGKYIEHSGMGGFFLTLKYGLGTRWPTLALAAFSGELQKLKALMLHYQSLGPMAKYMALLESPKLMDFVPSEYPLVYSYAMGIGTVLDTNMRNYAYGRSYLNPQYFQLGVETARKQQGAVDNRTAEDLGMTAADKADLTATISKLSLSQLPRGRQPISDPFAGANDR

ETGGQATDTPVYNFNSLNNRRYDNYDSDSEDRIDNDQDQAIRENRGEPGQPNN

QTSENQQRLNLPVPQCTSGMSSEEFQHSMNQYIRAMHEQYRGSQDDDA

NDATDGNDISLELVGDFDSHHHHHH


B: SSVLKTFERFTIQQELQEQSEDTPIPLETIRPTIRVFVINNNDPVVRSRLLFFNLRIIMSNTAREGHRAGALLSLLSLPSAAMSNHIKLAMHSPEASIDRVEITGFENNSFRVIPDARTSTMSRGEVLAFEALAEDIPDELTLNHQTPFVNLQNDVEDDIFDETEKFLDVCYSVLMQAWIVTCKCMTAPDQPPVSVAKRMAKYQQQGRINACRYVLQPEAQRLIQNAIRKSMVVRHFMTYELQLSQSRSLLANRYYAMVGDIGKYIEHSGMGGFFLTLKYGLGTRWPTLALAAFSGELQKLKALMLHYQSLGPMAKYMALLESPKLMDFVPSEYPLVYSYAMGIGTVLDTNMRNYAYGRSYLNPQYFQLGVETARKQQGAVDNRTAEDLGMTAADKADLTATISKLSLSQLPRGRQPISDPFAGANDRETGGQATDTPV

YNFNSLNNRRYDNYDSDSEDRIDNDQDQAIRENRGEPGQPNNQTSEN

QQRLNLPVPQCTSGMSSEEFQHSMNQYIRAMHEQYRGSQDDDA

NDATDGNDISLELVGDFDSHHHHHH


(Red indicates removed residues)
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:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:19)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/75d8072ac5581d/tmp/folded.pdb                 (00:18:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:53)
Show buried residues

Minimal score value
-4.2751
Maximal score value
1.9164
Average score
-0.8233
Total score value
-788.7376

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
1 S A -0.0316
2 S A 0.5066
3 V A 1.9164
4 L A 1.4730
5 K A -0.7583
6 T A 0.1287
7 F A 0.8060
8 E A -1.0294
9 R A -1.4594
10 F A 0.4447
11 T A 0.0000
12 I A -0.8986
13 Q A -1.8567
14 Q A -2.1819
15 E A -1.8259
16 L A -1.6640
17 Q A -2.9789
18 E A -3.6578
19 Q A -3.2997
20 S A -2.9936
21 E A -3.1756
22 D A -2.9424
23 T A -1.8697
24 P A 0.0809
25 I A 1.3640
26 P A 0.9041
27 L A 1.2393
28 E A -0.8056
29 T A -0.2842
30 I A 0.6050
31 R A -1.5193
32 P A -0.9898
33 T A -0.9517
34 I A 0.0000
35 R A -1.1036
36 V A 0.0000
37 F A 0.0000
38 V A 0.0000
39 I A 0.0000
40 N A -2.0374
41 N A -2.0003
42 N A -2.2851
43 D A -1.7910
44 P A -0.8863
45 V A 0.2358
46 V A -0.1457
47 R A 0.0000
48 S A 0.0000
49 R A -0.0788
50 L A 0.0000
51 L A 0.0000
52 F A 0.0000
53 F A 0.0000
54 N A 0.0000
55 L A 0.0000
56 R A -0.9097
57 I A 0.0000
58 I A 0.0000
59 M A 0.0000
60 S A 0.0000
61 N A -2.1004
62 T A -1.6733
63 A A 0.0000
64 R A -3.1744
65 E A -3.3928
66 G A -2.2614
67 H A -1.8517
68 R A -1.8641
69 A A 0.0000
70 G A 0.0000
71 A A 0.0000
72 L A 0.0000
73 L A 0.0000
74 S A 0.0000
75 L A 0.0000
76 L A 0.0000
77 S A 0.0000
78 L A 0.0000
79 P A 0.0000
80 S A 0.0000
81 A A -1.4849
82 A A -1.1239
83 M A 0.0000
84 S A -1.1891
85 N A -1.3812
86 H A 0.0000
87 I A 0.0000
88 K A -1.6400
89 L A -0.6828
90 A A 0.0000
91 M A -0.6040
92 H A -1.0246
93 S A 0.0000
94 P A -1.1916
95 E A -1.2915
96 A A 0.0000
97 S A -0.8920
98 I A -1.1037
99 D A -1.3622
100 R A -1.6090
101 V A 0.0000
102 E A 0.0000
103 I A 0.0000
104 T A -0.3558
105 G A 0.0000
106 F A -0.7017
107 E A -1.8262
108 N A -2.3739
109 N A -2.4641
110 S A -1.7693
111 F A 0.0000
112 R A -1.1243
113 V A 0.0000
114 I A 0.1293
115 P A -0.3559
116 D A -0.8269
117 A A -0.9218
118 R A -1.9498
119 T A -1.1655
120 S A -0.8245
121 T A -0.8358
122 M A -0.6800
123 S A -1.2809
124 R A -2.0568
125 G A -1.4466
126 E A -1.1715
127 V A 0.0000
128 L A -0.2990
129 A A -0.5331
130 F A 0.0000
131 E A -0.7991
132 A A -0.7638
133 L A 0.0000
134 A A 0.0000
135 E A -2.4193
136 D A -2.0795
137 I A 0.0000
138 P A 0.0000
139 D A -2.5083
140 E A -2.6898
141 L A -0.3376
142 T A -0.8995
143 L A 0.0000
144 N A -2.4096
145 H A -2.3182
146 Q A -2.4583
147 T A 0.0000
148 P A 0.0000
149 F A 0.0000
150 V A 0.4085
151 N A -0.4276
152 L A 0.4836
153 Q A -1.2526
154 N A -2.3378
155 D A -2.2159
156 V A 0.0000
157 E A 0.0000
158 D A -2.2131
159 D A -0.9240
160 I A 0.8284
161 F A 0.0000
162 D A -1.3831
163 E A -1.3508
164 T A -1.4948
165 E A -1.6365
166 K A -1.1001
167 F A 0.0000
168 L A 0.0000
169 D A -0.9247
170 V A 0.0000
171 C A 0.0000
172 Y A 0.0000
173 S A 0.0000
174 V A 0.0000
175 L A 0.0000
176 M A 0.0000
177 Q A 0.0000
178 A A 0.0000
179 W A 0.0000
180 I A 0.0000
181 V A 0.0000
182 T A 0.0000
183 C A 0.0052
184 K A 0.0000
185 C A 0.0000
186 M A -0.3125
187 T A -0.4746
188 A A -1.0006
189 P A -1.7048
190 D A -2.5238
191 Q A -2.0186
192 P A -0.8244
193 P A -0.3690
194 V A 0.8765
195 S A -0.0926
196 V A -0.1264
197 A A -0.4355
198 K A -1.5810
199 R A -1.3007
200 M A 0.0000
201 A A -1.4582
202 K A -1.7234
203 Y A 0.0000
204 Q A -1.6323
205 Q A -2.2075
206 Q A -1.8592
207 G A -1.6799
208 R A -1.2571
209 I A 0.0000
210 N A -0.7807
211 A A -0.2152
212 C A 0.4871
213 R A -0.6153
214 Y A 0.0000
215 V A 0.1752
216 L A 0.0000
217 Q A 0.0000
218 P A -0.7232
219 E A -1.2036
220 A A 0.0000
221 Q A -1.1771
222 R A -1.9846
223 L A -1.0764
224 I A 0.0000
225 Q A -1.3854
226 N A -1.7966
227 A A 0.0000
228 I A 0.0000
229 R A -1.7357
230 K A -2.5683
231 S A 0.0000
232 M A -0.8311
233 V A 0.0000
234 V A 0.0000
235 R A 0.0000
236 H A -0.1081
237 F A 0.0000
238 M A 0.0000
239 T A 0.0000
240 Y A 0.2214
241 E A 0.0000
242 L A 0.0000
243 Q A 0.0163
244 L A 0.0000
245 S A -0.0588
246 Q A -0.5922
247 S A -0.9151
248 R A -1.6400
249 S A -0.5333
250 L A 0.0000
251 L A -0.2653
252 A A -0.3749
253 N A 0.0000
254 R A -0.5735
255 Y A 0.0000
256 Y A 0.0000
257 A A 0.0000
258 M A 0.0000
259 V A 0.0000
260 G A -0.4108
261 D A 0.0000
262 I A 0.0000
263 G A 0.0000
264 K A -1.1416
265 Y A -0.3736
266 I A 0.0000
267 E A -0.8130
268 H A -0.7259
269 S A -0.5899
270 G A -0.4144
271 M A 0.0000
272 G A -0.2527
273 G A 0.0000
274 F A 0.0000
275 F A -0.2601
276 L A -0.2768
277 T A 0.0000
278 L A 0.0000
279 K A -1.4597
280 Y A -0.6187
281 G A 0.0000
282 L A 0.0000
283 G A 0.0000
284 T A 0.0000
285 R A -0.5871
286 W A 0.0000
287 P A -0.2541
288 T A 0.0840
289 L A 0.0000
290 A A 0.2596
291 L A 0.6432
292 A A 0.2925
293 A A 0.2173
294 F A 0.0000
295 S A -0.2301
296 G A -0.5891
297 E A -0.7168
298 L A -0.2555
299 Q A -0.7886
300 K A -1.0314
301 L A 0.0000
302 K A -0.2527
303 A A 0.0000
304 L A 0.0000
305 M A 0.0000
306 L A 0.1762
307 H A 0.0000
308 Y A 0.0000
309 Q A -0.2992
310 S A -0.5184
311 L A -0.2868
312 G A -0.2678
313 P A -0.4480
314 M A 0.0099
315 A A 0.0000
316 K A -0.6486
317 Y A 0.0000
318 M A 0.0000
319 A A -0.7832
320 L A 0.0000
321 L A -0.7199
322 E A -1.6660
323 S A -1.0392
324 P A -0.7645
325 K A -0.9004
326 L A -0.2907
327 M A 0.1538
328 D A -0.7319
329 F A 0.0000
330 V A 0.0431
331 P A 0.0000
332 S A -0.6800
333 E A -1.2909
334 Y A 0.0000
335 P A -0.4095
336 L A -0.1263
337 V A 0.0000
338 Y A 0.0000
339 S A 0.0000
340 Y A 0.0000
341 A A 0.0000
342 M A 0.0000
343 G A 0.0000
344 I A 0.0000
345 G A 0.0000
346 T A 0.0000
347 V A -0.6566
348 L A 0.0000
349 D A -0.8912
350 T A -1.4988
351 N A -2.2644
352 M A 0.0000
353 R A -2.8106
354 N A -2.3754
355 Y A -1.2624
356 A A -0.7074
357 Y A -0.7520
358 G A -0.7280
359 R A -1.2554
360 S A -0.7576
361 Y A -0.5437
362 L A 0.0000
363 N A -0.7740
364 P A -0.8739
365 Q A -1.3511
366 Y A -0.6629
367 F A 0.0000
368 Q A -1.3227
369 L A -0.8191
370 G A 0.0000
371 V A -1.4099
372 E A -2.4127
373 T A 0.0000
374 A A 0.0000
375 R A -3.1347
376 K A -3.1050
377 Q A -1.8651
378 Q A -1.6279
379 G A -1.1820
380 A A -0.8874
381 V A -0.6869
382 D A -1.9030
383 N A -3.0730
384 R A -3.6481
385 T A -2.6564
386 A A 0.0000
387 E A -3.8556
388 D A -3.6326
389 L A -2.2880
390 G A -2.3106
391 M A -1.4907
392 T A -0.8165
393 A A -0.5564
394 A A -0.8158
395 D A -1.4030
396 K A -1.3918
397 A A -1.1783
398 D A -2.1137
399 L A 0.0000
400 T A -1.0516
401 A A -1.2046
402 T A 0.0000
403 I A 0.0000
404 S A -1.0136
405 K A -1.3635
406 L A -0.6089
407 S A -0.2297
408 L A 1.0583
409 S A 0.2273
410 Q A -0.1567
411 L A 0.6990
412 P A -1.0835
413 R A -2.4915
414 G A -2.5090
415 R A -2.6893
416 Q A -2.0760
417 P A -0.7699
418 I A 0.6317
419 S A -0.2648
420 D A -0.9090
421 P A -0.3390
422 F A 0.1447
423 A A -0.7821
424 G A -1.3451
425 A A -1.3808
426 N A -2.6629
427 D A -3.4038
428 R A -3.1612
482 Q A -1.4777
483 T A -1.3854
484 S A -1.7720
485 E A -3.0681
486 N A -3.2808
487 Q A -3.1561
488 Q A -2.9243
489 R A -2.4879
490 L A -0.3771
491 N A -0.8542
492 L A 0.3218
493 P A 0.4411
494 V A 1.5166
495 P A 0.1099
496 Q A -0.3351
497 C A 0.1784
498 T A -0.0622
499 S A -0.3107
500 G A -0.4225
501 M A -0.5774
502 S A -1.2060
503 S A -1.4648
504 E A -2.8519
505 E A -2.6356
506 F A -1.5866
507 Q A -2.4221
508 H A -2.7199
509 S A -1.7218
510 M A -1.2469
511 N A -2.3806
512 Q A -2.3395
513 Y A -0.9493
514 I A -0.9391
515 R A -2.8773
516 A A -1.7970
517 M A -1.5398
518 H A -2.5910
519 E A -3.2747
520 Q A -2.1820
521 Y A -1.2039
522 R A -3.1043
523 G A -2.9333
524 S A -2.7388
525 Q A -3.4591
526 D A -4.2751
527 D A -3.9915
528 D A -3.4311
529 A A -1.9600
1 S B -0.4300
2 S B -0.5975
3 V B -0.5380
4 L B -0.8353
5 K B -1.8924
6 T B -1.4622
7 F B 0.0000
8 E B -2.7846
9 R B -2.8924
10 F B 0.0000
11 T B -1.8287
12 I B -1.3461
13 Q B -1.6053
14 Q B -1.3036
15 E B -0.8344
16 L B -0.4196
17 Q B -1.7161
18 E B -1.7142
19 Q B -1.8658
20 S B -2.2529
21 E B -2.9128
22 D B -2.5829
23 T B -1.5720
24 P B -0.0630
25 I B 1.0740
26 P B 0.4159
27 L B -0.2481
28 E B -1.7640
29 T B 0.0000
30 I B 0.0000
31 R B -2.4404
32 P B 0.0000
33 T B -1.0434
34 I B 0.0000
35 R B -1.0193
36 V B 0.0000
37 F B 0.0000
38 V B 0.0000
39 I B 0.0000
40 N B -1.9850
41 N B -2.0208
42 N B -2.0675
43 D B -1.9695
44 P B -1.4181
45 V B 0.0235
46 V B -0.1513
47 R B 0.0000
48 S B 0.0000
49 R B -0.1091
50 L B 0.0000
51 L B 0.0000
52 F B 0.0000
53 F B 0.0000
54 N B 0.0000
55 L B 0.0000
56 R B -0.9387
57 I B 0.0000
58 I B 0.0000
59 M B 0.0000
60 S B 0.0000
61 N B -2.0422
62 T B -1.4550
63 A B 0.0000
64 R B -2.2211
65 E B -2.0568
66 G B -1.4354
67 H B -1.1649
68 R B -1.2241
69 A B 0.0000
70 G B 0.0000
71 A B 0.0000
72 L B 0.0000
73 L B 0.0000
74 S B 0.0000
75 L B 0.0000
76 L B 0.0000
77 S B 0.0000
78 L B 0.0000
79 P B -0.1987
80 S B -0.3819
81 A B -0.7209
82 A B -0.9493
83 M B 0.0000
84 S B -1.3553
85 N B -1.6511
86 H B -0.9748
87 I B 0.0000
88 K B -1.5384
89 L B -0.6354
90 A B 0.0000
91 M B -0.3793
92 H B -0.8518
93 S B 0.0000
94 P B -1.0716
95 E B -1.1874
96 A B 0.0000
97 S B -0.9956
98 I B -1.0461
99 D B -1.4858
100 R B -1.6450
101 V B 0.0000
102 E B -1.0057
103 I B 0.0000
104 T B -0.4029
105 G B 0.0000
106 F B -0.7952
107 E B -1.9776
108 N B -2.4464
109 N B -2.5256
110 S B -1.8619
111 F B 0.0000
112 R B -1.2994
113 V B 0.0000
114 I B 0.0576
115 P B -0.4087
116 D B -0.8328
117 A B -0.9083
118 R B -1.9548
119 T B -1.1828
120 S B -0.8608
121 T B -0.8620
122 M B -0.6962
123 S B -1.3121
124 R B -2.1062
125 G B -1.5201
126 E B -1.2718
127 V B 0.0000
128 L B -0.4438
129 A B -0.6218
130 F B 0.0000
131 E B -0.9111
132 A B -0.8325
133 L B 0.0000
134 A B 0.0000
135 E B -2.4697
136 D B -2.1238
137 I B 0.0000
138 P B 0.0000
139 D B -2.4891
140 E B -2.6781
141 L B -0.3423
142 T B -0.8907
143 L B 0.0000
144 N B -2.1427
145 H B -2.3632
146 Q B -2.7058
147 T B 0.0000
148 P B 0.0000
149 F B 0.0000
150 V B 0.4566
151 N B -0.1548
152 L B 0.0379
153 Q B -1.3929
154 N B -2.7482
155 D B -3.3129
156 V B 0.0000
157 E B -1.7466
158 D B -2.6444
159 D B -1.1483
160 I B 0.6275
161 F B 0.0000
162 D B -2.2296
163 E B -2.9204
164 T B -2.5344
165 E B -2.9500
166 K B -2.1865
167 F B 0.0000
168 L B -1.0651
169 D B -1.2066
170 V B 0.0000
171 C B 0.0000
172 Y B 0.0000
173 S B 0.0000
174 V B 0.0000
175 L B 0.0000
176 M B 0.0000
177 Q B 0.0000
178 A B 0.0000
179 W B 0.0000
180 I B 0.0000
181 V B 0.0000
182 T B 0.0000
183 C B -0.0977
184 K B -0.5604
185 C B 0.0000
186 M B -0.1844
187 T B -0.5749
188 A B -1.1984
189 P B -1.8605
190 D B -2.5669
191 Q B -1.8592
192 P B -0.7971
193 P B -0.3868
194 V B 0.8779
195 S B -0.1702
196 V B 0.0000
197 A B -0.5288
198 K B -1.6897
199 R B -1.3989
200 M B 0.0000
201 A B -1.6456
202 K B -2.1267
203 Y B 0.0000
204 Q B -2.0071
205 Q B -2.4460
206 Q B -2.4019
207 G B -1.9324
208 R B -1.8543
209 I B 0.0000
210 N B -0.8313
211 A B -0.1432
212 C B 0.5327
213 R B -0.2770
214 Y B 0.0000
215 V B 0.3373
216 L B 0.0000
217 Q B 0.0000
218 P B -0.7249
219 E B -1.2187
220 A B 0.0000
221 Q B -1.2127
222 R B -2.0688
223 L B -1.0630
224 I B 0.0000
225 Q B -1.2449
226 N B -1.4543
227 A B 0.0000
228 I B 0.0000
229 R B -1.1573
230 K B -1.8331
231 S B 0.0000
232 M B 0.0000
233 V B 0.0000
234 V B 0.0000
235 R B 0.0000
236 H B 0.0000
237 F B 0.0000
238 M B 0.0000
239 T B 0.0000
240 Y B 0.1811
241 E B 0.0000
242 L B 0.0000
243 Q B -0.3686
244 L B -0.0048
245 S B -0.5976
246 Q B -0.9210
247 S B -0.8403
248 R B -1.4897
249 S B -0.0848
250 L B 1.5581
251 L B 1.5779
252 A B 0.0418
253 N B -1.2215
254 R B -1.6092
255 Y B 0.0000
256 Y B -0.4627
257 A B -0.4762
258 M B 0.0000
259 V B 0.0000
260 G B -0.9485
261 D B -1.2011
262 I B 0.0000
263 G B 0.0000
264 K B -1.8152
265 Y B -0.6007
266 I B 0.0000
267 E B 0.0000
268 H B -0.7815
269 S B -0.6494
270 G B -0.4716
271 M B 0.0000
272 G B -0.1372
273 G B 0.0000
274 F B 0.0000
275 F B 0.1260
276 L B -0.1265
277 T B 0.0000
278 L B -0.4336
279 K B -1.5796
280 Y B 0.0000
281 G B 0.0000
282 L B -0.7145
283 G B -1.2653
284 T B -1.2456
285 R B -2.3557
286 W B -1.0169
287 P B -1.2286
288 T B 0.0000
289 L B 0.0000
290 A B 0.0000
291 L B 0.0000
292 A B 0.0000
293 A B 0.0000
294 F B 0.0000
295 S B 0.0000
296 G B -0.9609
297 E B -0.8248
298 L B -0.4290
299 Q B -1.0029
300 K B -1.1202
301 L B 0.0000
302 K B -1.0010
303 A B 0.0000
304 L B 0.0000
305 M B 0.0264
306 L B 0.2144
307 H B 0.0000
308 Y B -0.3030
309 Q B -0.8395
310 S B -0.5264
311 L B -0.5796
312 G B -0.6080
313 P B -0.6500
314 M B -0.3851
315 A B 0.0000
316 K B -1.0412
317 Y B 0.0000
318 M B 0.0000
319 A B -0.3349
320 L B 0.0000
321 L B 0.0000
322 E B -0.4288
323 S B 0.0000
324 P B -0.3347
325 K B 0.0000
326 L B 0.0557
327 M B -0.2238
328 D B -0.7204
329 F B 0.0000
330 V B 0.1471
331 P B 0.0000
332 S B -0.6269
333 E B -0.7900
334 Y B 0.0000
335 P B 0.0000
336 L B 0.0000
337 V B 0.0000
338 Y B 0.0000
339 S B 0.0000
340 Y B 0.0000
341 A B 0.0000
342 M B 0.0000
343 G B 0.0000
344 I B 0.0000
345 G B 0.0000
346 T B 0.0000
347 V B -0.1677
348 L B 0.1111
349 D B -0.4991
350 T B -1.1762
351 N B -2.0094
352 M B 0.0000
353 R B -2.3122
354 N B -2.1723
355 Y B -1.1533
356 A B -0.6554
357 Y B -0.7202
358 G B -0.6372
359 R B -1.1633
360 S B -0.9198
361 Y B -0.7774
362 L B 0.0000
363 N B 0.0000
364 P B -0.2949
365 Q B -1.0122
366 Y B 0.0000
367 F B 0.0000
368 Q B -0.7200
369 L B 0.0000
370 G B 0.0000
371 V B -0.7279
372 E B -1.4847
373 T B 0.0000
374 A B 0.0000
375 R B -2.9273
376 K B -2.9150
377 Q B -2.2523
378 Q B -2.0981
379 G B -1.5552
380 A B -1.3502
381 V B -1.6914
382 D B -3.4557
383 N B -3.7672
384 R B -3.9983
385 T B -2.8291
386 A B 0.0000
387 E B -3.6774
388 D B -2.9712
389 L B -0.7404
390 G B -1.3650
391 M B -1.2398
392 T B -0.7570
393 A B -0.5624
394 A B -0.8749
395 D B -1.5248
396 K B -1.4070
397 A B -0.9933
398 D B -1.8754
399 L B -0.6796
400 T B -0.6996
401 A B -0.8264
402 T B -0.3350
403 I B 0.0253
404 S B -0.6585
405 K B -0.6821
406 L B 0.7767
407 S B 0.2511
408 L B 1.3146
409 S B 0.3976
410 Q B -0.5153
411 L B 0.5438
412 P B -1.4274
413 R B -2.6419
414 G B -2.5410
415 R B -2.8460
416 Q B -2.1220
417 P B -0.8636
418 I B 0.4628
419 S B -0.3092
420 D B -0.8391
421 P B -0.0708
422 F B 0.8125
423 A B -0.3576
424 G B -1.2292
425 A B -1.2087
426 N B -2.8778
427 D B -3.9647
428 R B -4.1104
429 E B -3.6870
430 T B -2.0820
431 G B -1.6371
432 G B -1.4517
433 Q B -1.7046
434 A B -1.1726
435 T B -1.3241
436 D B -1.8393
437 T B -0.5706
438 P B 0.0348
439 V B 1.4324
487 Q B -2.0560
488 Q B -2.2916
489 R B -2.3912
490 L B -0.2986
491 N B -0.8687
492 L B 0.3209
493 P B 0.3789
494 V B 1.2329
495 P B -0.0342
496 Q B -0.5068
497 C B -0.0610
498 T B -0.1785
499 S B -0.3604
500 G B -0.5784
501 M B -0.8918
502 S B -1.4233
503 S B -1.8950
504 E B -3.2819
505 E B -3.1432
506 F B -2.1443
507 Q B -2.8644
508 H B -2.8297
509 S B -1.6284
510 M B -1.2481
511 N B -1.8923
512 Q B -1.8592
513 Y B -0.6101
514 I B -0.6112
515 R B -2.5339
516 A B -1.4768
517 M B -1.0734
518 H B -2.1037
519 E B -2.9911
520 Q B -2.1058
521 Y B -0.9888
522 R B -2.8617
523 G B -2.9696
524 S B -2.7978
525 Q B -3.2658
526 D B -3.8321
527 D B -3.8407
528 D B -3.3093
529 A B -1.8342
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.5612 5.2428 View CSV PDB
4.5 -0.625 5.0933 View CSV PDB
5.0 -0.7036 4.9348 View CSV PDB
5.5 -0.785 4.7732 View CSV PDB
6.0 -0.858 4.6108 View CSV PDB
6.5 -0.9147 4.4487 View CSV PDB
7.0 -0.9533 4.2882 View CSV PDB
7.5 -0.978 4.1333 View CSV PDB
8.0 -0.9936 4.1145 View CSV PDB
8.5 -1.001 4.1123 View CSV PDB
9.0 -0.9986 4.1116 View CSV PDB