Project name: b1be17dc21e8d6a

Status: done

Started: 2025-07-21 18:05:26
Chain sequence(s) A: QVQLQESGPGLVKPSETLSLTCAVSGHSISHDHAWSWVRQPPGEGLEWIGFISYSGITNYNPSLQGRVTISRDNSKNTLYLQMNSLRAEDTAVYYCARSLARTTAMDYWGEGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSNFGTQTYTCNVDHKPSNTKVDKTVERKSCVECPPCPAPPVAGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSQEDPEVQFNWYVDGVEVHNAKTKPREEQFNSTFRVVSVLTVVHQDWLNGKEYKCKVSNKGLPAPIEKTISKTKGQPREPQVYTLPPSQEEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPMLDSDGSFFLYSKLTVDKSRWQEGNVFSCSVMHEALHAHYTQKSLSLSP
C: DIQMTQSPSSLSASVGDSVTITCQASTDISSHLNWYQQKPGKAPELLIYYGSHLLSGVPSRFSGSGSGTDFTFTISSLEAEDAATYYCGQGNRLPYTFGQGTKVEIERTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
B: QVQLQESGPGLVKPSETLSLTCAVSGHSISHDHAWSWVRQPPGEGLEWIGFISYSGITNYNPSLQGRVTISRDNSKNTLYLQMNSLRAEDTAVYYCARSLARTTAMDYWGEGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSNFGTQTYTCNVDHKPSNTKVDKTVERKSCVECPPCPAPPVAGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSQEDPEVQFNWYVDGVEVHNAKTKPREEQFNSTFRVVSVLTVVHQDWLNGKEYKCKVSNKGLPAPIEKTISKTKGQPREPQVYTLPPSQEEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPMLDSDGSFFLYSKLTVDKSRWQEGNVFSCSVMHEALHAHYTQKSLSLSP
D: DIQMTQSPSSLSASVGDSVTITCQASTDISSHLNWYQQKPGKAPELLIYYGSHLLSGVPSRFSGSGSGTDFTFTISSLEAEDAATYYCGQGNRLPYTFGQGTKVEIERTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
input PDB
Selected Chain(s) A,C,B,D
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:13:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b1be17dc21e8d6a/tmp/folded.pdb                (00:13:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:20:13)
Show buried residues

Minimal score value
-4.0074
Maximal score value
1.9054
Average score
-0.7158
Total score value
-940.5291

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 Q A -1.6990
2 V A 0.0000
3 Q A -2.0949
4 L A 0.0000
5 Q A -1.9595
6 E A -1.1726
7 S A -0.8276
8 G A -0.3963
9 P A -0.4529
10 G A -0.3941
11 L A -0.2273
12 V A 0.0000
13 K A -2.1078
14 P A -2.1541
15 S A -1.9316
16 E A -2.5103
17 T A -1.5237
18 L A 0.0000
19 S A -0.7114
20 L A 0.0000
21 T A -0.4112
22 C A 0.0000
23 A A -1.0261
24 V A 0.0000
25 S A -1.5222
26 G A -1.4281
27 H A -1.2677
28 S A -1.2299
29 I A 0.0000
30 S A -1.0579
31 H A -1.3553
32 D A -0.8989
33 H A -0.5999
34 A A 0.2679
35 W A 0.0000
36 S A 0.0000
37 W A 0.0000
38 V A 0.0000
39 R A 0.0000
40 Q A -0.7729
41 P A -1.2305
42 P A -1.0146
43 G A -1.5208
44 E A -2.4880
45 G A -1.6302
46 L A 0.0000
47 E A -0.8097
48 W A 0.0000
49 I A 0.0000
50 G A 0.0000
51 F A 0.4451
52 I A 0.0000
53 S A 0.5808
54 Y A 0.2968
55 S A 0.3815
56 G A 0.6322
57 I A 1.8935
58 T A 0.7875
59 N A -0.0153
60 Y A -0.3753
61 N A 0.0000
62 P A -0.9689
63 S A -0.9239
64 L A 0.0000
65 Q A -1.6309
66 G A -1.2781
67 R A -1.1771
68 V A 0.0000
69 T A -0.6192
70 I A 0.0000
71 S A -0.2875
72 R A -1.1869
73 D A -1.8194
74 N A -2.3827
75 S A -1.9114
76 K A -2.5158
77 N A -1.9500
78 T A -1.3754
79 L A 0.0000
80 Y A -0.0928
81 L A 0.0000
82 Q A -0.7704
83 M A 0.0000
84 N A -1.6031
85 S A -1.6674
86 L A 0.0000
87 R A -2.8098
88 A A -1.8501
89 E A -2.3626
90 D A 0.0000
91 T A -0.8185
92 A A 0.0000
93 V A 0.0979
94 Y A 0.0000
95 Y A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.0000
99 S A 0.0000
100 L A -0.4084
101 A A -0.7980
102 R A -1.7241
103 T A -0.7137
104 T A -0.5968
105 A A 0.0000
106 M A 0.0000
107 D A 0.0000
108 Y A -0.3722
109 W A -0.7843
110 G A 0.0000
111 E A -2.6444
112 G A -1.4194
113 T A -0.5616
114 L A -0.0472
115 V A 0.0000
116 T A 0.0000
117 V A 0.0000
118 S A -0.8370
119 S A -0.7054
120 A A -0.5115
121 S A -0.6406
122 T A -0.8134
123 K A -1.3389
124 G A -1.4185
125 P A 0.0000
126 S A -0.4197
127 V A 0.0000
128 F A 0.0000
129 P A -0.7490
130 L A 0.0000
131 A A -0.6334
132 P A 0.0000
133 S A 0.0000
134 S A -0.3458
135 K A -0.4956
136 S A 0.0000
137 T A -0.4284
138 S A -0.5636
139 G A -0.7783
140 G A -0.8383
141 T A -0.6081
142 A A 0.0000
143 A A 0.0000
144 L A 0.0000
145 G A 0.0000
146 C A 0.0000
147 L A 0.0000
148 V A 0.0000
149 K A 0.0000
150 D A -0.3678
151 Y A 0.0000
152 F A 0.0000
153 P A 0.0000
154 E A -0.3786
155 P A -0.6767
156 V A 0.0000
157 T A -0.7065
158 V A -0.2841
159 S A -0.5033
160 W A 0.0000
161 N A -0.8002
162 S A -0.7627
163 G A -0.5592
164 A A -0.2379
165 L A -0.0761
166 T A -0.1847
167 S A -0.1990
168 G A -0.2457
169 V A 0.1455
170 H A -0.3131
171 T A 0.0045
172 F A 0.0000
173 P A -0.3084
174 A A 0.2543
175 V A 0.5392
176 L A 1.1624
177 Q A 0.2758
178 S A -0.0801
179 S A -0.2232
180 G A 0.0024
181 L A 0.1341
182 Y A 0.4426
183 S A 0.0000
184 L A 0.0000
185 S A 0.0000
186 S A 0.0000
187 V A 0.0000
188 V A 0.0000
189 T A -0.1210
190 V A 0.0000
191 P A -0.6211
192 S A -0.6612
193 S A -0.8345
194 N A -0.9164
195 F A 0.0000
196 G A -1.2571
197 T A -0.8094
198 Q A -0.9582
199 T A -0.9346
200 Y A 0.0000
201 T A -1.0932
202 C A 0.0000
203 N A -1.5229
204 V A 0.0000
205 D A -2.0959
206 H A 0.0000
207 K A -2.7733
208 P A -1.6197
209 S A -1.8511
210 N A -2.5995
211 T A -2.1114
212 K A -2.7775
213 V A -1.5396
214 D A -2.3536
215 K A -1.6337
216 T A -1.1926
217 V A 0.0000
218 E A -2.1393
219 R A -1.4793
220 K A -0.9191
221 S A -0.7349
222 C A -0.3783
223 V A -0.2355
224 E A -1.3393
225 C A -0.5290
226 P A -0.6539
227 P A -0.3988
228 C A -0.0917
229 P A -0.1508
230 A A 0.1321
231 P A 0.0094
232 P A 0.2994
233 V A 1.3940
234 A A 0.6003
235 G A 0.0594
236 P A 0.0000
237 S A 0.1228
238 V A 0.0000
239 F A 1.2149
240 L A 0.8603
241 F A 1.0942
242 P A -0.1263
243 P A 0.0000
244 K A -2.0483
245 P A -1.3976
246 K A -1.2171
247 D A -1.2219
248 T A 0.0000
249 L A 0.0000
250 M A 0.4229
251 I A 1.4479
252 S A 0.0594
253 R A -1.2140
254 T A -0.6715
255 P A 0.0000
256 E A -1.2198
257 V A 0.0000
258 T A 0.1105
259 C A 0.0000
260 V A 0.0000
261 V A 0.0000
262 V A -0.7799
263 D A -0.8317
264 V A 0.0000
265 S A -2.1134
266 Q A -2.8286
267 E A -3.1168
268 D A -2.7404
269 P A -2.8258
270 E A -3.1277
271 V A -1.8886
272 Q A -1.7500
273 F A -0.9944
274 N A -1.0880
275 W A 0.0000
276 Y A -0.7086
277 V A -1.0082
278 D A -2.2673
279 G A -0.9495
280 V A 0.5464
281 E A -0.6810
282 V A -0.5632
283 H A -1.8966
284 N A -2.1829
285 A A -1.9132
286 K A -2.4207
287 T A -1.9079
288 K A -2.3600
289 P A -2.5508
290 R A -3.9511
291 E A -3.8991
292 E A -3.3807
293 Q A -1.3627
294 F A 0.8068
295 N A -0.3706
296 S A -1.0860
297 T A 0.0000
298 F A 0.0000
299 R A -2.5747
300 V A 0.0000
301 V A 0.0000
302 S A 0.0000
303 V A 0.0000
304 L A 0.0000
305 T A -0.6845
306 V A 0.0000
307 V A 0.8759
308 H A -0.1154
309 Q A -1.1413
310 D A -1.4953
311 W A 0.0000
312 L A -1.1348
313 N A -2.0903
314 G A 0.0000
315 K A -2.3279
316 E A -2.5166
317 Y A 0.0000
318 K A -1.7892
319 C A 0.0000
320 K A -1.5513
321 V A 0.0000
322 S A -1.3701
323 N A 0.0000
324 K A -2.6931
325 G A -1.8195
326 L A -0.7708
327 P A -0.5916
328 A A -0.5059
329 P A -0.9057
330 I A -0.6830
331 E A -2.1092
332 K A -1.2956
333 T A -1.1390
334 I A -0.3247
335 S A -1.2670
336 K A 0.0000
337 T A -1.1966
338 K A -2.3108
339 G A -1.9652
340 Q A -1.9570
341 P A -1.7802
342 R A -2.0685
343 E A -2.4866
344 P A 0.0000
345 Q A -1.3018
346 V A 0.0000
347 Y A 0.0000
348 T A -0.7792
349 L A 0.0000
350 P A -0.3199
351 P A -0.7332
352 S A -1.2541
353 Q A -2.0862
354 E A -2.5742
355 E A 0.0000
356 M A -1.7363
357 T A -1.5675
358 K A -2.2225
359 N A -2.5004
360 Q A -2.2556
361 V A 0.0000
362 S A 0.0000
363 L A 0.0000
364 T A 0.0000
365 C A 0.0000
366 L A 0.0000
367 V A 0.0000
368 K A -0.4814
369 G A 0.0000
370 F A 0.0000
371 Y A -1.1371
372 P A 0.0000
373 S A -0.3326
374 D A -1.3090
375 I A 0.0000
376 A A -0.6512
377 V A 0.0000
378 E A -1.2117
379 W A 0.0000
380 E A -1.9349
381 S A 0.0000
382 N A -1.8512
383 G A -1.7869
384 Q A -2.3224
385 P A -1.9740
386 E A -1.8293
387 N A -1.9513
388 N A -1.1740
389 Y A -0.7925
390 K A -0.6302
391 T A -0.3324
392 T A 0.0000
393 P A -0.1216
394 P A 0.1088
395 M A 0.5294
396 L A 0.7429
397 D A -0.4792
398 S A -1.1436
399 D A -1.9440
400 G A -1.0090
401 S A 0.0000
402 F A 0.1180
403 F A 0.0000
404 L A 0.0000
405 Y A 0.0000
406 S A 0.0000
407 K A 0.0000
408 L A 0.0000
409 T A -0.8315
410 V A 0.0000
411 D A -2.5288
412 K A -2.7226
413 S A -2.3353
414 R A -2.1214
415 W A 0.0000
416 Q A -2.3910
417 E A -2.5677
418 G A -1.3264
419 N A -0.8667
420 V A 0.1694
421 F A 0.0000
422 S A 0.0000
423 C A 0.0000
424 S A 0.0000
425 V A 0.0000
426 M A 0.0000
427 H A 0.0000
428 E A -0.9064
429 A A -1.2979
430 L A -1.0193
431 H A -1.0836
432 A A -0.0937
433 H A -0.2674
434 Y A 0.0471
435 T A -0.6650
436 Q A -1.5587
437 K A -1.3570
438 S A -0.6513
439 L A 0.0000
440 S A -0.1138
441 L A -0.2258
442 S A -0.2614
443 P A -0.3658
1 Q B -1.7024
2 V B 0.0000
3 Q B -2.1206
4 L B 0.0000
5 Q B -2.0736
6 E B -1.2825
7 S B -0.9569
8 G B -0.6269
9 P B -0.5468
10 G B -0.4508
11 L B -0.2565
12 V B 0.0000
13 K B -2.0459
14 P B -1.9763
15 S B -1.7955
16 E B -2.3542
17 T B -1.4968
18 L B 0.0000
19 S B -0.7449
20 L B 0.0000
21 T B -0.4733
22 C B 0.0000
23 A B -1.0575
24 V B 0.0000
25 S B -1.5338
26 G B -1.4271
27 H B -1.2595
28 S B -1.2206
29 I B 0.0000
30 S B -1.0559
31 H B -1.3412
32 D B -0.8622
33 H B -0.5858
34 A B 0.2684
35 W B 0.0000
36 S B 0.0000
37 W B 0.0000
38 V B 0.0000
39 R B 0.0000
40 Q B 0.0000
41 P B -1.1707
42 P B -0.9837
43 G B -1.5012
44 E B -2.4601
45 G B -1.5987
46 L B 0.0000
47 E B -0.7896
48 W B 0.0000
49 I B 0.0000
50 G B 0.0000
51 F B 0.4433
52 I B 0.0000
53 S B 0.5933
54 Y B 0.3030
55 S B 0.3813
56 G B 0.6409
57 I B 1.9054
58 T B 0.8186
59 N B 0.0175
60 Y B -0.4180
61 N B -0.7426
62 P B -0.9923
63 S B -0.7962
64 L B 0.0000
65 Q B -1.6961
66 G B -1.3694
67 R B -1.3329
68 V B 0.0000
69 T B -0.6524
70 I B 0.0000
71 S B -0.2683
72 R B -1.1413
73 D B -1.8043
74 N B -2.3767
75 S B -1.9070
76 K B -2.5100
77 N B -1.9450
78 T B -1.3722
79 L B 0.0000
80 Y B -0.0547
81 L B 0.0000
82 Q B -0.8141
83 M B 0.0000
84 N B -1.6263
85 S B -1.6291
86 L B 0.0000
87 R B -2.5141
88 A B -1.7082
89 E B -2.2629
90 D B 0.0000
91 T B -0.7538
92 A B 0.0000
93 V B 0.1388
94 Y B 0.0000
95 Y B 0.0000
96 C B 0.0000
97 A B 0.0000
98 R B 0.0000
99 S B 0.0000
100 L B -0.4403
101 A B -0.7923
102 R B -1.7329
103 T B -0.7498
104 T B -0.6314
105 A B 0.0000
106 M B 0.0000
107 D B -0.1496
108 Y B -0.5192
109 W B -0.8987
110 G B 0.0000
111 E B -2.6759
112 G B -1.4374
113 T B -0.6196
114 L B -0.0542
115 V B 0.0000
116 T B -0.5082
117 V B 0.0000
118 S B -0.7849
119 S B -0.7006
120 A B -0.5093
121 S B -0.6491
122 T B -0.8209
123 K B -1.3395
124 G B -1.4126
125 P B 0.0000
126 S B -0.4705
127 V B 0.0000
128 F B 0.0000
129 P B -0.8017
130 L B 0.0000
131 A B -0.6655
132 P B 0.0000
133 S B -0.5104
134 S B -0.3843
135 K B -0.5701
136 S B 0.0000
137 T B -0.4684
138 S B -0.5836
139 G B -0.7829
140 G B -0.8502
141 T B -0.6193
142 A B 0.0000
143 A B 0.0000
144 L B 0.0000
145 G B 0.0000
146 C B 0.0000
147 L B 0.0000
148 V B 0.0000
149 K B 0.0000
150 D B -0.3641
151 Y B 0.0000
152 F B 0.0000
153 P B 0.0000
154 E B -0.3687
155 P B -0.6448
156 V B 0.0000
157 T B -0.6323
158 V B -0.1972
159 S B -0.4179
160 W B 0.0000
161 N B -0.6993
162 S B -0.7076
163 G B -0.5532
164 A B -0.2400
165 L B -0.0767
166 T B -0.1859
167 S B -0.1990
168 G B -0.2420
169 V B 0.1415
170 H B -0.3166
171 T B 0.0098
172 F B 0.0000
173 P B -0.3682
174 A B 0.2106
175 V B 0.4445
176 L B 1.1431
177 Q B 0.2665
178 S B -0.0849
179 S B -0.2258
180 G B -0.0008
181 L B 0.1417
182 Y B 0.4656
183 S B 0.0000
184 L B 0.0000
185 S B 0.0000
186 S B 0.0000
187 V B 0.0000
188 V B 0.0000
189 T B -0.1259
190 V B 0.0000
191 P B -0.6307
192 S B -0.6708
193 S B -0.6743
194 N B -0.8629
195 F B 0.0000
196 G B -1.0685
197 T B -0.7180
198 Q B -0.8659
199 T B -0.8588
200 Y B 0.0000
201 T B -1.0284
202 C B 0.0000
203 N B -1.3330
204 V B 0.0000
205 D B -1.8862
206 H B 0.0000
207 K B -2.7243
208 P B -1.6192
209 S B -1.8320
210 N B -2.5667
211 T B -2.0932
212 K B -2.6905
213 V B -1.4657
214 D B -2.0747
215 K B -1.5642
216 T B -1.1547
217 V B 0.0000
218 E B -2.1547
219 R B -1.5446
220 K B -1.0233
221 S B -0.8774
222 C B 0.0000
223 V B -0.4682
224 E B -1.3897
225 C B -0.5572
226 P B -0.5124
227 P B -0.3769
228 C B -0.0619
229 P B -0.1459
230 A B 0.1360
231 P B 0.0215
232 P B 0.3584
233 V B 1.4254
234 A B 0.5766
235 G B 0.0336
236 P B 0.0000
237 S B 0.0993
238 V B 0.0000
239 F B 1.2627
240 L B 0.9243
241 F B 1.1557
242 P B -0.1231
243 P B 0.0000
244 K B -2.3031
245 P B -1.5181
246 K B -1.4347
247 D B -1.4369
248 T B 0.0000
249 L B 0.0000
250 M B 0.3111
251 I B 1.3572
252 S B -0.0849
253 R B -1.5180
254 T B -0.7824
255 P B 0.0000
256 E B -1.0940
257 V B 0.0000
258 T B 0.1903
259 C B 0.0000
260 V B 0.0000
261 V B 0.0000
262 V B -0.7935
263 D B -0.9530
264 V B 0.0000
265 S B -2.2182
266 Q B -2.8679
267 E B -3.1595
268 D B -2.8215
269 P B -2.8113
270 E B -3.1099
271 V B -1.8613
272 Q B -1.7531
273 F B -0.9531
274 N B -1.0215
275 W B 0.0000
276 Y B -0.5766
277 V B -0.7908
278 D B -2.0038
279 G B -0.8044
280 V B 0.6402
281 E B -0.6383
282 V B -0.5372
283 H B -1.8847
284 N B -2.1753
285 A B -1.9128
286 K B -2.4780
287 T B -1.9877
288 K B -2.5273
289 P B -2.5450
290 R B -3.7644
291 E B -4.0074
292 E B -3.3392
293 Q B -1.3538
294 F B 0.9789
295 N B -0.4083
296 S B -1.1113
297 T B -1.8745
298 F B 0.0000
299 R B -2.5380
300 V B 0.0000
301 V B 0.0000
302 S B 0.0000
303 V B 0.0000
304 L B 0.0000
305 T B -0.5899
306 V B 0.0000
307 V B 1.0912
308 H B -0.1118
309 Q B -1.1492
310 D B -1.4480
311 W B 0.0000
312 L B -1.2560
313 N B -2.2811
314 G B -2.1313
315 K B -2.1158
316 E B -2.0156
317 Y B 0.0000
318 K B -1.5438
319 C B 0.0000
320 K B -1.3919
321 V B 0.0000
322 S B -1.3347
323 N B 0.0000
324 K B -2.7220
325 G B -2.0068
326 L B -0.7973
327 P B -0.6037
328 A B -0.4793
329 P B -0.8447
330 I B -0.5164
331 E B -1.7295
332 K B -1.1879
333 T B -0.9604
334 I B -0.2277
335 S B -1.1653
336 K B -1.3618
337 T B -1.2851
338 K B -2.3825
339 G B -1.9845
340 Q B -1.9333
341 P B -1.7453
342 R B -1.9772
343 E B -2.4384
344 P B 0.0000
345 Q B -1.2396
346 V B 0.0000
347 Y B 0.0000
348 T B -0.7367
349 L B 0.0000
350 P B -0.3314
351 P B -0.7352
352 S B -1.2553
353 Q B -2.0856
354 E B -2.5840
355 E B 0.0000
356 M B -1.7580
357 T B -1.5766
358 K B -2.2328
359 N B -2.4844
360 Q B -2.2185
361 V B 0.0000
362 S B 0.0000
363 L B 0.0000
364 T B 0.0000
365 C B 0.0000
366 L B 0.0000
367 V B 0.0000
368 K B -0.4408
369 G B 0.0000
370 F B 0.0000
371 Y B -1.0616
372 P B 0.0000
373 S B -0.2073
374 D B -1.2377
375 I B 0.0000
376 A B -0.6849
377 V B 0.0000
378 E B -1.1827
379 W B 0.0000
380 E B -1.9096
381 S B 0.0000
382 N B -1.9089
383 G B -1.7990
384 Q B -2.2865
385 P B -1.9188
386 E B -1.8144
387 N B -1.9967
388 N B -1.3037
389 Y B -0.8714
390 K B -0.7251
391 T B -0.3496
392 T B 0.0000
393 P B -0.0737
394 P B 0.1961
395 M B 0.6558
396 L B 0.9378
397 D B -0.3761
398 S B -1.0729
399 D B -1.9114
400 G B -0.9401
401 S B 0.0000
402 F B 0.2098
403 F B 0.0000
404 L B 0.0000
405 Y B 0.0000
406 S B 0.0000
407 K B 0.0000
408 L B 0.0000
409 T B -0.8558
410 V B 0.0000
411 D B -2.4930
412 K B -2.7267
413 S B -2.3885
414 R B -2.2264
415 W B 0.0000
416 Q B -2.6049
417 E B -2.7382
418 G B -1.5601
419 N B -1.1109
420 V B -0.1491
421 F B 0.0000
422 S B 0.0000
423 C B 0.0000
424 S B 0.0000
425 V B 0.0000
426 M B 0.0000
427 H B 0.0000
428 E B -0.9519
429 A B -1.2996
430 L B -1.0164
431 H B -1.0911
432 A B -0.1084
433 H B -0.3015
434 Y B 0.0868
435 T B -0.5527
436 Q B -1.3413
437 K B -1.1714
438 S B -0.6165
439 L B 0.0000
440 S B -0.3169
441 L B -0.4110
442 S B -0.3267
443 P B -0.4128
1 D C -2.2562
2 I C 0.0000
3 Q C -2.0241
4 M C 0.0000
5 T C -1.2215
6 Q C 0.0000
7 S C -0.5991
8 P C -0.6947
9 S C -1.0172
10 S C -1.0962
11 L C -0.7744
12 S C -1.1349
13 A C -0.9347
14 S C -0.9314
15 V C -0.2881
16 G C -0.7988
17 D C -1.4475
18 S C -0.8713
19 V C 0.0000
20 T C -0.1862
21 I C 0.0000
22 T C -0.7418
23 C C 0.0000
24 Q C -2.1917
25 A C 0.0000
26 S C -1.6929
27 T C -1.7482
28 D C -2.3674
29 I C 0.0000
30 S C -1.0287
31 S C -0.6547
32 H C -0.7148
33 L C 0.0000
34 N C 0.0000
35 W C 0.0000
36 Y C 0.0000
37 Q C 0.0000
38 Q C -1.5177
39 K C -2.3567
40 P C -1.8155
41 G C -2.0220
42 K C -2.8207
43 A C -1.8881
44 P C 0.0000
45 E C -1.3374
46 L C 0.0000
47 L C 0.0000
48 I C 0.0000
49 Y C 0.4775
50 Y C 0.1644
51 G C 0.0000
52 S C -0.3103
53 H C -0.1670
54 L C 0.3479
55 L C 0.2357
56 S C -0.2155
57 G C -0.3780
58 V C -0.1559
59 P C -0.2624
60 S C -0.3876
61 R C -0.6621
62 F C 0.0000
63 S C -0.4041
64 G C -0.2926
65 S C -0.7572
66 G C -1.0697
67 S C -1.2700
68 G C -1.6363
69 T C -1.9499
70 D C -2.3811
71 F C 0.0000
72 T C -0.7697
73 F C 0.0000
74 T C -0.3250
75 I C 0.0000
76 S C -0.9769
77 S C -1.0013
78 L C 0.0000
79 E C -1.8801
80 A C -2.1801
81 E C -2.7565
82 D C 0.0000
83 A C 0.0000
84 A C 0.0000
85 T C -1.2516
86 Y C 0.0000
87 Y C 0.0000
88 C C 0.0000
89 G C 0.0000
90 Q C 0.0000
91 G C 0.0000
92 N C -1.2021
93 R C -1.5132
94 L C -0.4020
95 P C 0.0000
96 Y C 0.0000
97 T C -0.8424
98 F C -0.4284
99 G C 0.0000
100 Q C -1.9094
101 G C 0.0000
102 T C 0.0000
103 K C -2.1684
104 V C 0.0000
105 E C -1.5606
106 I C 0.0000
107 E C -1.4426
108 R C -0.9176
109 T C -0.1497
110 V C 0.3053
111 A C -0.0490
112 A C -0.1185
113 P C 0.0000
114 S C -0.2222
115 V C 0.0000
116 F C 0.0000
117 I C 0.0000
118 F C 0.0000
119 P C -0.2381
120 P C 0.0000
121 S C -1.0550
122 D C -1.7687
123 E C -2.4010
124 Q C 0.0000
125 L C -1.7641
126 K C -2.4660
127 S C -1.5571
128 G C -1.1865
129 T C -0.9399
130 A C 0.0000
131 S C 0.0000
132 V C 0.0000
133 V C 0.0000
134 C C 0.0000
135 L C 0.0000
136 L C 0.0000
137 N C 0.0000
138 N C -0.8825
139 F C 0.0000
140 Y C 0.0000
141 P C -1.6334
142 R C -2.7344
143 E C -3.0877
144 A C -2.2541
145 K C -2.4338
146 V C -1.0802
147 Q C -0.5692
148 W C 0.0000
149 K C -0.5131
150 V C 0.0000
151 D C -1.6067
152 N C -1.4112
153 A C -0.2443
154 L C 0.7295
155 Q C -0.0734
156 S C -0.4345
157 G C -0.8680
158 N C -0.7509
159 S C -0.9733
160 Q C -1.1373
161 E C -1.4118
162 S C -0.7795
163 V C -0.7185
164 T C 0.0000
165 E C -2.2915
166 Q C -2.1422
167 D C -2.0879
168 S C -2.6056
169 K C -2.7611
170 D C -1.8211
171 S C 0.0000
172 T C 0.0000
173 Y C 0.0000
174 S C 0.0000
175 L C 0.0000
176 S C 0.0000
177 S C 0.0000
178 T C -0.5186
179 L C 0.0000
180 T C -0.3880
181 L C -0.5825
182 S C -0.9617
183 K C -1.9644
184 A C -1.8032
185 D C -2.3854
186 Y C 0.0000
187 E C -3.3481
188 K C -3.4081
189 H C -2.4623
190 K C -2.0000
191 V C -0.8644
192 Y C 0.0000
193 A C 0.0000
194 C C 0.0000
195 E C -0.5378
196 V C 0.0000
197 T C -1.2219
198 H C 0.0000
199 Q C -1.7348
200 G C -0.4255
201 L C -0.2447
202 S C -0.4613
203 S C -0.4298
204 P C -0.5765
205 V C 0.1149
206 T C -0.3164
207 K C -0.4495
208 S C -0.3384
209 F C 0.0000
210 N C -0.7968
211 R C -1.3919
212 G C -0.8701
213 E C -0.7704
214 C C 0.0000
1 D D -2.2658
2 I D 0.0000
3 Q D -2.0223
4 M D 0.0000
5 T D -1.2417
6 Q D 0.0000
7 S D -0.6027
8 P D -0.6993
9 S D -1.0200
10 S D -1.0962
11 L D -0.7803
12 S D -1.1580
13 A D -0.8355
14 S D -0.7048
15 V D 0.2239
16 G D -0.5189
17 D D -1.2726
18 S D -0.8040
19 V D 0.0000
20 T D -0.1874
21 I D 0.0000
22 T D -0.7334
23 C D 0.0000
24 Q D -2.1978
25 A D 0.0000
26 S D -1.6950
27 T D -1.7490
28 D D -2.3773
29 I D 0.0000
30 S D -1.0479
31 S D -0.6893
32 H D -0.7449
33 L D 0.0000
34 N D 0.0000
35 W D 0.0000
36 Y D 0.0000
37 Q D -1.0826
38 Q D -1.3919
39 K D -1.8876
40 P D -1.5239
41 G D -1.8819
42 K D -2.6936
43 A D -1.8531
44 P D 0.0000
45 E D -1.5942
46 L D 0.0000
47 L D 0.0000
48 I D 0.0000
49 Y D 0.4403
50 Y D 0.1032
51 G D 0.0000
52 S D -0.3244
53 H D -0.1787
54 L D 0.3746
55 L D 0.2423
56 S D -0.2016
57 G D -0.3695
58 V D -0.1679
59 P D -0.2661
60 S D -0.3800
61 R D -0.6183
62 F D 0.0000
63 S D -0.3983
64 G D -0.2968
65 S D -0.7778
66 G D -1.0947
67 S D -1.2953
68 G D -1.6513
69 T D -1.9802
70 D D -2.4618
71 F D 0.0000
72 T D -0.7843
73 F D 0.0000
74 T D -0.3223
75 I D 0.0000
76 S D -0.9436
77 S D -0.8323
78 L D 0.0000
79 E D -1.4819
80 A D -1.9289
81 E D -2.5462
82 D D 0.0000
83 A D 0.0000
84 A D 0.0000
85 T D 0.0000
86 Y D 0.0000
87 Y D 0.0000
88 C D 0.0000
89 G D 0.0000
90 Q D 0.0000
91 G D 0.0000
92 N D -1.2420
93 R D -1.5586
94 L D -0.5045
95 P D -0.6033
96 Y D 0.0000
97 T D -0.8710
98 F D -0.4198
99 G D 0.0000
100 Q D -1.9353
101 G D 0.0000
102 T D 0.0000
103 K D -2.1323
104 V D 0.0000
105 E D -1.5749
106 I D 0.0000
107 E D -1.4354
108 R D -0.8963
109 T D -0.1646
110 V D 0.3162
111 A D -0.0382
112 A D -0.1063
113 P D 0.0000
114 S D -0.2134
115 V D 0.0000
116 F D 0.0000
117 I D 0.0000
118 F D 0.0000
119 P D -0.2733
120 P D 0.0000
121 S D 0.0000
122 D D -1.7437
123 E D -2.6591
124 Q D 0.0000
125 L D -1.8012
126 K D -2.5433
127 S D -1.6210
128 G D -1.2481
129 T D -0.9685
130 A D 0.0000
131 S D 0.0000
132 V D 0.0000
133 V D 0.0000
134 C D 0.0000
135 L D 0.0000
136 L D 0.0000
137 N D 0.0000
138 N D -0.8435
139 F D 0.0000
140 Y D 0.0000
141 P D -1.6505
142 R D -2.7578
143 E D -3.1125
144 A D -2.2533
145 K D -2.4786
146 V D -1.2317
147 Q D -0.7414
148 W D 0.0000
149 K D -0.5898
150 V D 0.0000
151 D D -1.6262
152 N D -1.4207
153 A D -0.2551
154 L D 0.6877
155 Q D -0.0975
156 S D -0.4550
157 G D -0.8690
158 N D -0.7527
159 S D -1.1074
160 Q D -1.3995
161 E D -1.8911
162 S D -0.9884
163 V D -0.7502
164 T D -1.1058
165 E D -2.2297
166 Q D 0.0000
167 D D -2.0007
168 S D -2.3731
169 K D -2.6618
170 D D -1.7691
171 S D 0.0000
172 T D 0.0000
173 Y D 0.0000
174 S D 0.0000
175 L D 0.0000
176 S D 0.0000
177 S D 0.0000
178 T D -0.6478
179 L D 0.0000
180 T D -0.3766
181 L D -0.5222
182 S D -0.8862
183 K D -1.8495
184 A D -1.6599
185 D D -2.1853
186 Y D 0.0000
187 E D -3.0407
188 K D -3.2257
189 H D -2.3164
190 K D -1.8856
191 V D -0.8510
192 Y D 0.0000
193 A D 0.0000
194 C D 0.0000
195 E D -0.6725
196 V D 0.0000
197 T D -1.2500
198 H D 0.0000
199 Q D -1.7321
200 G D -0.4155
201 L D -0.2304
202 S D -0.4518
203 S D -0.4108
204 P D -0.5621
205 V D 0.1155
206 T D -0.3100
207 K D -0.4719
208 S D -0.3980
209 F D 0.0000
210 N D 0.0000
211 R D -1.2244
212 G D -0.7192
213 E D -0.5980
214 C D -0.2548
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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 -0.5846 5.4168 View CSV PDB
4.5 -0.6366 5.4168 View CSV PDB
5.0 -0.7004 5.4168 View CSV PDB
5.5 -0.7633 5.4168 View CSV PDB
6.0 -0.8123 5.4168 View CSV PDB
6.5 -0.8379 5.4168 View CSV PDB
7.0 -0.839 5.4168 View CSV PDB
7.5 -0.8229 5.4168 View CSV PDB
8.0 -0.7974 5.4168 View CSV PDB
8.5 -0.7659 5.4168 View CSV PDB
9.0 -0.7288 5.4168 View CSV PDB