Project name: d4b48046d9e67ca

Status: done

Started: 2026-02-09 00:57:39
Chain sequence(s) A: FPKPGTFFLSAFVWALIAVIFWQAGGGDWVARITGASGQIPISAARFWSLDFLIFYAYYIVCVGLFALFWFIYSPHRWQYWSILGTALIIFVTWFLVEVGVAVNAWYAPFYDLIQTALSSPHKVTIEQFYREVGVFLGIALIAVVISVLNNFFVSHYVFRWRTAMNEYYMANWQQLRHIEGAAQRVQEDTMRFASTLENMGVSFINAIMTLIAFLPVLVTLSAHVPELPIIGHIPYGLVIAAIVWSLMGTGLLAVVGIKLPGLEFKNQRVEAAYRKELVYGEDDATRATPPTVRELFSAVRKNYFRLYFHYMYFNIARILYLQVDNVFGLFLLFPSIVAGTITLGLMTQITNVFGQVRGAFQYLINSWTTLVELMSIYKRLRSFEHELRPYFKPTPFPGARGGK
C: QVQLVESGGGLVQAGGSLRLSCAASGFPVIANVMYWYRQAPGKEREWVAAIDSSGEYAYYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCYVKVGSHYWGQGTQVTVSA
B: FKSFFPKPGTFFLSAFVWALIAVIFWQAGGGDWVARITGASGQIPISAARFWSLDFLIFYAYYIVCVGLFALFWFIYSPHRWQYWSILGTALIIFVTWFLVEVGVAVNAWYAPFYDLIQTALSSPHKVTIEQFYREVGVFLGIALIAVVISVLNNFFVSHYVFRWRTAMNEYYMANWQQLRHIEGAAQRVQEDTMRFASTLENMGVSFINAIMTLIAFLPVLVTLSAHVPELPIIGHIPYGLVIAAIVWSLMGTGLLAVVGIKLPGLEFKNQRVEAAYRKELVYGEDDATRATPPTVRELFSAVRKNYFRLYFHYMYFNIARILYLQVDNVFGLFLLFPSIVAGTITLGLMTQITNVFGQVRGAFQYLINSWTTLVELMSIYKRLRSFEHELD
D: VQLVESGGGLVQAGGSLRLSCAASGFPVIANVMYWYRQAPGKEREWVAAIDSSGEYAYYADSVKGRFTISRDNAKNTVYLQMNSLKPEDTAVYYCYVKVGSHYWGQGTQVTVSA
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:23:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d4b48046d9e67ca/tmp/folded.pdb                (00:23:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:39:24)
Show buried residues

Minimal score value
-3.333
Maximal score value
4.4723
Average score
-0.0056
Total score value
-5.7156

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
6 F A -0.2613
7 P A 0.0000
8 K A -1.6459
9 P A -0.3813
10 G A -0.2084
11 T A 0.1963
12 F A 0.0000
13 F A 2.6871
14 L A 3.1806
15 S A 2.3794
16 A A 2.9018
17 F A 4.0774
18 V A 3.7297
19 W A 3.5509
20 A A 3.3264
21 L A 4.0952
22 I A 4.4723
23 A A 3.3526
24 V A 3.2961
25 I A 3.7730
26 F A 2.9150
27 W A 1.4468
28 Q A 0.1065
29 A A 0.1633
30 G A -0.3936
31 G A -0.0901
32 G A -0.4054
33 D A -1.6767
34 W A 0.1248
35 V A 0.3344
36 A A -0.5069
37 R A -1.0259
38 I A 1.1329
39 T A 0.2853
40 G A -0.3169
41 A A -0.4960
42 S A -1.2377
43 G A -0.9034
44 Q A -1.0487
45 I A 0.3833
46 P A 0.3654
47 I A 0.8939
48 S A 0.4831
49 A A 0.6007
50 A A 0.5269
51 R A 0.0000
52 F A 0.0000
53 W A 1.4469
54 S A 1.0155
55 L A 1.2310
56 D A 0.3587
57 F A 0.0000
58 L A 1.7948
59 I A 1.4997
60 F A 1.5916
61 Y A 1.9202
62 A A 2.0849
63 Y A 2.0894
64 Y A 2.4462
65 I A 3.5638
66 V A 3.3878
67 C A 2.5246
68 V A 2.6075
69 G A 2.4609
70 L A 2.9883
71 F A 2.2707
72 A A 0.0000
73 L A 3.2567
74 F A 2.9775
75 W A 0.0000
76 F A 2.6166
77 I A 3.3504
78 Y A 2.6978
79 S A 0.8637
80 P A 0.1155
81 H A -1.0327
82 R A -1.8171
83 W A -0.4549
84 Q A 0.0213
85 Y A 1.2024
86 W A 0.8608
87 S A 0.0000
88 I A 0.0000
89 L A 1.2890
90 G A 0.0000
91 T A 0.9576
92 A A 1.2517
93 L A 1.6101
94 I A 0.0000
95 I A 1.5074
96 F A 1.4517
97 V A 1.1476
98 T A 0.0000
99 W A 1.0347
100 F A 0.7728
101 L A 0.7167
102 V A 0.0000
103 E A 0.1005
104 V A 0.0000
105 G A 0.0089
106 V A 0.2273
107 A A 0.0000
108 V A 0.0000
109 N A 0.0000
110 A A 0.2751
111 W A 0.0000
112 Y A 0.0000
113 A A -0.1267
114 P A -0.2060
115 F A 0.0000
116 Y A -0.2920
117 D A -0.7566
118 L A -0.3689
119 I A 0.0000
120 Q A -0.5603
121 T A -0.6510
122 A A 0.0000
123 L A -0.4435
124 S A -0.8750
125 S A -1.5729
126 P A -1.2326
127 H A -1.1047
128 K A -1.7839
129 V A 0.0000
130 T A -1.0611
131 I A -1.1109
132 E A -2.1995
133 Q A -1.7022
134 F A 0.0000
135 Y A -1.0373
136 R A -2.1292
137 E A 0.0000
138 V A -0.1581
139 G A -0.8004
140 V A -0.0956
141 F A 0.0000
142 L A 0.4287
143 G A 0.2762
144 I A 0.0000
145 A A 0.0000
146 L A 1.4702
147 I A 1.3007
148 A A 1.1326
149 V A 0.0000
150 V A 2.2214
151 I A 1.6891
152 S A 1.1059
153 V A 0.0000
154 L A 1.6071
155 N A 0.7194
156 N A -0.1052
157 F A 1.1933
158 F A 0.7453
159 V A 0.2395
160 S A 0.4016
161 H A 0.3633
162 Y A 0.0000
163 V A 0.0000
164 F A 0.0000
165 R A -0.2156
166 W A -0.0264
167 R A 0.0000
168 T A 0.0000
169 A A -0.5440
170 M A -0.1708
171 N A 0.0000
172 E A -1.3818
173 Y A -0.1564
174 Y A 0.0000
175 M A -0.8617
176 A A -0.5723
177 N A -0.9637
178 W A 0.0000
179 Q A -2.3007
180 Q A -2.2314
181 L A 0.0000
182 R A -2.5633
183 H A -2.6691
184 I A -1.9500
185 E A -2.3274
186 G A -1.3988
187 A A 0.0000
188 A A 0.0000
189 Q A -1.2767
190 R A -1.2916
191 V A 0.0000
192 Q A 0.0000
193 E A -1.1500
194 D A 0.0000
195 T A 0.0000
196 M A -0.4638
197 R A -0.9613
198 F A 0.0000
199 A A 0.0000
200 S A -0.5345
201 T A -0.4670
202 L A 0.1573
203 E A -0.4577
204 N A -0.9093
205 M A 0.0000
206 G A 0.1878
207 V A 0.6667
208 S A 0.6610
209 F A 1.5860
210 I A 1.7334
211 N A 1.5596
212 A A 0.0000
213 I A 3.0393
214 M A 2.2066
215 T A 0.0000
216 L A 2.0248
217 I A 2.8071
218 A A 1.5284
219 F A 0.0000
220 L A 1.2609
221 P A 0.6598
222 V A 0.6814
223 L A 0.0000
224 V A 0.9752
225 T A 0.3745
226 L A 0.0000
227 S A 0.0000
228 A A 0.1624
229 H A -0.3781
230 V A 0.0000
231 P A 0.0000
232 E A 0.3237
233 L A 0.0000
234 P A 1.4700
235 I A 2.8598
236 I A 2.9735
237 G A 1.4864
238 H A 0.9291
239 I A 1.4723
240 P A 0.9085
241 Y A 1.8913
242 G A 0.0000
243 L A 0.0000
244 V A 0.0000
245 I A 2.3347
246 A A 1.7208
247 A A 0.0000
248 I A 2.0456
249 V A 2.6763
250 W A 1.6289
251 S A 0.0000
252 L A 2.0473
253 M A 1.7794
254 G A 0.0000
255 T A 1.2304
256 G A 1.2121
257 L A 1.4859
258 L A 0.0000
259 A A 1.7579
260 V A 2.5003
261 V A 1.9433
262 G A 1.7107
263 I A 1.9474
264 K A -0.2049
265 L A -0.1153
266 P A -0.3067
267 G A -0.8256
268 L A 0.0000
269 E A -2.2907
270 F A -1.5920
271 K A -2.4119
272 N A 0.0000
273 Q A -2.5560
274 R A -2.9358
275 V A 0.0000
276 E A 0.0000
277 A A -1.8169
278 A A -1.2628
279 Y A 0.0000
280 R A -1.2859
281 K A -1.2720
282 E A 0.0000
283 L A 0.0000
284 V A 0.4927
285 Y A 0.6009
286 G A 0.0000
287 E A -1.4119
288 D A -1.9807
289 D A -1.3708
290 A A -0.9421
291 T A -0.5772
292 R A -0.7035
293 A A 0.0000
294 T A -0.7254
295 P A -1.2161
296 P A -1.4873
297 T A -1.5014
298 V A 0.0000
299 R A -2.9300
300 E A -2.8602
301 L A -1.5681
302 F A 0.0000
303 S A -2.0198
304 A A -1.6122
305 V A 0.0000
306 R A -2.3209
307 K A -2.5539
308 N A -2.4163
309 Y A -1.3002
310 F A -0.4536
311 R A -1.2357
312 L A 0.0000
313 Y A 1.0150
314 F A 2.2036
315 H A 1.1955
316 Y A 1.5542
317 M A 2.0776
318 Y A 2.2718
319 F A 1.9888
320 N A 0.0000
321 I A 2.0366
322 A A 0.0000
323 R A 0.6757
324 I A 1.1714
325 L A 1.3458
326 Y A 0.0000
327 L A 0.4615
328 Q A 0.2900
329 V A 0.4429
330 D A -0.3832
331 N A -1.0221
332 V A 0.0000
333 F A 0.1344
334 G A -0.0659
335 L A 0.0000
336 F A 0.4052
337 L A 0.0000
338 L A 0.0000
339 F A 0.0000
340 P A 0.1752
341 S A 0.0000
342 I A 0.0000
343 V A 0.0000
344 A A 0.0000
345 G A -0.5610
346 T A 0.0000
347 I A 0.0000
348 T A -0.2212
349 L A 0.0000
350 G A 0.0000
351 L A 0.0643
352 M A 0.0000
353 T A -0.0057
354 Q A 0.0000
355 I A 0.0000
356 T A -0.1042
357 N A 0.0000
358 V A 0.0000
359 F A -0.1450
360 G A -0.4611
361 Q A -0.4636
362 V A 0.0000
363 R A -0.5620
364 G A -0.4186
365 A A 0.0000
366 F A 0.7547
367 Q A 0.0222
368 Y A 0.8513
369 L A 1.0698
370 I A 0.3470
371 N A -0.5133
372 S A 0.1664
373 W A 0.6646
374 T A 0.0637
375 T A 0.0981
376 L A 0.4867
377 V A 0.3861
378 E A -0.3216
379 L A 0.1659
380 M A 0.2313
381 S A -0.3767
382 I A 0.0000
383 Y A -0.2557
384 K A -1.8916
385 R A -1.7273
386 L A 0.0000
387 R A -2.5742
388 S A -2.1472
389 F A 0.0000
390 E A -2.0688
391 H A -2.4101
392 E A -2.4478
393 L A -0.9313
1 R A 0.1366
2 P A 0.4178
3 Y A 0.7688
4 F A 1.5471
5 K A 0.0560
2 F B -0.6038
3 K B -1.9601
4 S B -1.2025
5 F B 0.0000
6 F B 0.0000
7 P B 0.0000
8 K B -2.1121
9 P B -0.7880
10 G B -0.3956
11 T B 0.0899
12 F B 0.0000
13 F B 2.2653
14 L B 2.9944
15 S B 2.2359
16 A B 2.6620
17 F B 3.8416
18 V B 3.4852
19 W B 3.1568
20 A B 3.0160
21 L B 3.6714
22 I B 4.0161
23 A B 3.0309
24 V B 3.0045
25 I B 3.5863
26 F B 2.7345
27 W B 1.3321
28 Q B -0.2041
29 A B 0.1514
30 G B -0.2728
31 G B -0.0085
32 G B -0.2358
33 D B -1.5722
34 W B 0.1250
35 V B 0.2559
36 A B -0.6606
37 R B -1.0015
38 I B 1.1251
39 T B 0.1897
40 G B -0.4587
41 A B -0.7686
42 S B -1.1845
43 G B -1.1676
44 Q B -1.2749
45 I B -0.1942
46 P B 0.0998
47 I B 0.5794
48 S B 0.2618
49 A B 0.4782
50 A B 0.5226
51 R B 0.0000
52 F B 0.0000
53 W B 1.5070
54 S B 0.7908
55 L B 0.7690
56 D B -0.3009
57 F B 0.0000
58 L B 1.5547
59 I B 1.2470
60 F B 1.3800
61 Y B 1.8436
62 A B 1.8802
63 Y B 2.0445
64 Y B 2.4344
65 I B 3.5864
66 V B 3.4182
67 C B 2.6987
68 V B 2.6446
69 G B 2.5642
70 L B 3.2314
71 F B 2.4024
72 A B 0.0000
73 L B 3.3933
74 F B 3.2215
75 W B 0.0000
76 F B 2.7168
77 I B 3.4189
78 Y B 2.7661
79 S B 0.9276
80 P B 0.3685
81 H B -1.1106
82 R B -1.8175
83 W B 0.0000
84 Q B -0.0305
85 Y B 1.2064
86 W B 0.7668
87 S B 0.0000
88 I B 0.0000
89 L B 1.3306
90 G B 0.0000
91 T B 0.9840
92 A B 1.2865
93 L B 1.7108
94 I B 0.0000
95 I B 1.3630
96 F B 1.4033
97 V B 1.0720
98 T B 0.0000
99 W B 0.6728
100 F B 0.0000
101 L B 0.5315
102 V B 0.0000
103 E B -0.0180
104 V B 0.0000
105 G B -0.0382
106 V B 0.1943
107 A B 0.0000
108 V B 0.3091
109 N B 0.0000
110 A B 0.3193
111 W B 0.0000
112 Y B 0.2488
113 A B 0.0175
114 P B -0.1564
115 F B 0.0000
116 Y B -0.1617
117 D B -0.6751
118 L B -0.3689
119 I B 0.0000
120 Q B -0.5144
121 T B -0.6308
122 A B 0.0000
123 L B -0.4349
124 S B -0.8724
125 S B 0.0000
126 P B 0.0000
127 H B -1.0557
128 K B -1.7603
129 V B 0.0000
130 T B -1.1531
131 I B -1.2073
132 E B -2.3995
133 Q B -2.0972
134 F B 0.0000
135 Y B -1.3170
136 R B -2.3992
137 E B 0.0000
138 V B -0.3781
139 G B -1.0133
140 V B 0.0000
141 F B 0.0000
142 L B 0.3666
143 G B 0.2603
144 I B 0.0000
145 A B 0.0000
146 L B 1.7019
147 I B 1.3893
148 A B 1.3022
149 V B 0.0000
150 V B 2.5839
151 I B 1.8348
152 S B 1.2465
153 V B 0.0000
154 L B 1.7859
155 N B 0.8331
156 N B -0.0884
157 F B 1.2187
158 F B 0.7651
159 V B 0.2233
160 S B 0.0620
161 H B 0.1165
162 Y B 0.0000
163 V B 0.0000
164 F B 0.0000
165 R B -0.3399
166 W B 0.0000
167 R B 0.0000
168 T B -0.4562
169 A B 0.0000
170 M B 0.0000
171 N B 0.0000
172 E B -0.9124
173 Y B -0.1829
174 Y B 0.0000
175 M B -0.6371
176 A B -0.4436
177 N B -0.9001
178 W B 0.0000
179 Q B -2.0784
180 Q B -2.3775
181 L B 0.0000
182 R B -2.1310
183 H B -2.3185
184 I B -1.7340
185 E B -2.1885
186 G B -1.2844
187 A B 0.0000
188 A B 0.0000
189 Q B -1.0675
190 R B -1.1709
191 V B 0.0000
192 Q B 0.0000
193 E B -0.9333
194 D B 0.0000
195 T B 0.0000
196 M B -0.6870
197 R B -1.6120
198 F B 0.0000
199 A B 0.0000
200 S B -0.7128
201 T B -0.8261
202 L B -0.1669
203 E B 0.0000
204 N B -0.9806
205 M B 0.0000
206 G B -0.0629
207 V B 0.3932
208 S B 0.0000
209 F B 1.3099
210 I B 1.3955
211 N B 1.3609
212 A B 0.0000
213 I B 2.7917
214 M B 2.0391
215 T B 0.0000
216 L B 1.9566
217 I B 2.7392
218 A B 1.4922
219 F B 0.0000
220 L B 1.2815
221 P B 0.6320
222 V B 0.6546
223 L B 0.0000
224 V B 0.9424
225 T B 0.3577
226 L B 0.0000
227 S B 0.0000
228 A B 0.1777
229 H B -0.3602
230 V B 0.0000
231 P B 0.0000
232 E B 0.3146
233 L B 0.0000
234 P B 0.0000
235 I B 2.8728
236 I B 2.9873
237 G B 1.4732
238 H B 0.9356
239 I B 1.5770
240 P B 0.9836
241 Y B 1.9335
242 G B 0.0000
243 L B 0.0000
244 V B 0.0000
245 I B 2.4382
246 A B 1.8372
247 A B 1.5685
248 I B 2.3786
249 V B 2.8709
250 W B 1.9137
251 S B 0.0000
252 L B 2.5682
253 M B 2.0197
254 G B 0.0000
255 T B 1.2229
256 G B 1.3086
257 L B 1.5831
258 L B 0.0000
259 A B 1.5875
260 V B 2.4248
261 V B 1.8368
262 G B 1.3635
263 I B 1.7205
264 K B -0.5753
265 L B -0.5586
266 P B -0.5681
267 G B -1.0114
268 L B -1.4414
269 E B -2.1082
270 F B -1.6309
271 K B -1.8760
272 N B 0.0000
273 Q B -2.1831
274 R B -2.5781
275 V B -1.4632
276 E B 0.0000
277 A B -1.6421
278 A B -1.1045
279 Y B 0.0000
280 R B -1.3910
281 K B -1.2019
282 E B 0.0000
283 L B 0.0000
284 V B -0.2345
285 Y B -0.3707
286 G B 0.0000
287 E B -2.2092
288 D B -2.8720
289 D B -2.6584
290 A B -2.1252
291 T B -1.3740
292 R B -1.6321
293 A B -1.2862
294 T B -0.9669
295 P B -1.2623
296 P B -1.4970
297 T B -1.5839
298 V B 0.0000
299 R B -3.0021
300 E B -2.8503
301 L B -1.5135
302 F B 0.0000
303 S B -1.9593
304 A B -1.4682
305 V B 0.0000
306 R B -2.1207
307 K B -2.5103
308 N B -2.1486
309 Y B -1.2011
310 F B -0.6425
311 R B -1.5163
312 L B 0.0000
313 Y B 0.8700
314 F B 1.9574
315 H B 0.9074
316 Y B 1.3759
317 M B 1.9913
318 Y B 2.2180
319 F B 1.8676
320 N B 0.0000
321 I B 1.9419
322 A B 0.0000
323 R B 0.3494
324 I B 0.0000
325 L B 1.1368
326 Y B 0.0000
327 L B 0.6566
328 Q B 0.5083
329 V B 0.8860
330 D B 0.0000
331 N B 0.0000
332 V B 0.0000
333 F B 0.5345
334 G B 0.0000
335 L B 0.0000
336 F B 0.6316
337 L B 0.0000
338 L B 0.0000
339 F B 0.0000
340 P B 0.1596
341 S B 0.0000
342 I B 0.0000
343 V B 0.0000
344 A B 0.0000
345 G B -0.5509
346 T B 0.0000
347 I B 0.0000
348 T B -0.2179
349 L B 0.0000
350 G B 0.0000
351 L B 0.0974
352 M B 0.0000
353 T B -0.0688
354 Q B 0.0000
355 I B 0.0000
356 T B -0.2220
357 N B -0.1933
358 V B 0.0000
359 F B 0.0000
360 G B 0.0000
361 Q B -0.5711
362 V B 0.0524
363 R B -0.2199
364 G B -0.2134
365 A B 0.0000
366 F B 0.4659
367 Q B -0.3535
368 Y B 0.2101
369 L B 0.6074
370 I B 0.2000
371 N B -0.6777
372 S B 0.0000
373 W B 0.4709
374 T B -0.0823
375 T B -0.2840
376 L B 0.3678
377 V B -0.1668
378 E B -1.6322
379 L B 0.0000
380 M B -0.1588
381 S B -0.8892
382 I B 0.0000
383 Y B -1.1307
384 K B -2.3257
385 R B -1.8000
386 L B 0.0000
387 R B -2.6480
388 S B -2.1880
389 F B 0.0000
390 E B -2.6994
391 H B -3.1435
392 E B -3.1979
393 L B -2.3047
394 D B -2.8376
7 Q C -1.2208
8 V C 0.0000
9 Q C -1.0509
10 L C 0.0000
11 V C 1.0834
12 E C 0.1097
13 S C -0.4050
14 G C -1.0254
15 G C -0.7282
16 G C -0.1025
17 L C 1.0839
18 V C 0.4047
19 Q C -1.0944
20 A C -1.3575
21 G C -1.5387
22 G C -1.1798
23 S C -1.2792
24 L C -1.0794
25 R C -1.9267
26 L C 0.0000
27 S C -0.3262
28 C C 0.0000
29 A C -0.1477
30 A C -0.2472
31 S C -0.5819
32 G C -0.3514
33 F C 1.2140
34 P C 0.7085
35 V C 0.0000
36 I C 0.7837
37 A C 0.2837
38 N C -0.2250
39 V C -0.2181
40 M C 0.0000
41 Y C 0.0000
42 W C 0.0000
43 Y C 0.0000
44 R C 0.0000
45 Q C -1.7306
46 A C -1.7889
47 P C -1.3403
48 G C -1.8911
49 K C -3.1659
50 E C -3.3071
51 R C -2.2966
52 E C -1.6832
53 W C 0.0000
54 V C 0.0000
55 A C 0.0000
56 A C 0.0000
57 I C 0.0000
58 D C 0.0000
59 S C -0.3520
60 S C -0.8027
61 G C -1.0976
62 E C -1.6944
63 Y C -0.0841
64 A C -0.0676
65 Y C -0.0861
66 Y C -0.9144
67 A C 0.0000
68 D C -2.4326
69 S C -1.6563
70 V C 0.0000
71 K C -2.6089
72 G C -1.8592
73 R C -1.6548
74 F C 0.0000
75 T C -0.9661
76 I C 0.0000
77 S C -0.6492
78 R C -1.0241
79 D C -1.3161
80 N C -1.2614
81 A C -1.1966
82 K C -2.1572
83 N C -1.2231
84 T C 0.0000
85 V C 0.0000
86 Y C -0.6079
87 L C 0.0000
88 Q C -1.4528
89 M C 0.0000
90 N C -1.9342
91 S C -1.5740
92 L C 0.0000
93 K C -2.8365
94 P C -2.1529
95 E C -2.4979
96 D C 0.0000
97 T C -0.9312
98 A C -0.9546
99 V C -0.4477
100 Y C 0.0000
101 Y C -0.1354
102 C C 0.0000
103 Y C 0.0000
104 V C 0.0000
105 K C -1.4193
106 V C -0.6710
107 G C -0.9930
108 S C -0.9958
109 H C -0.8834
110 Y C -0.7582
111 W C -0.0477
112 G C 0.0000
113 Q C -0.8206
114 G C -0.6023
115 T C 0.0000
116 Q C -0.9459
117 V C 0.0000
118 T C -0.1523
119 V C 0.0000
120 S C -0.7268
121 A C -0.8860
8 V D 0.1131
9 Q D -0.7801
10 L D 0.0000
11 V D 0.1043
12 E D 0.0000
13 S D -0.7601
14 G D -1.1038
15 G D -0.9480
16 G D -0.1630
17 L D 0.9651
18 V D 0.1446
19 Q D -1.1537
20 A D -1.4516
21 G D -1.4355
22 G D -1.0594
23 S D -1.1338
24 L D -1.0039
25 R D -2.3043
26 L D 0.0000
27 S D -0.5446
28 C D 0.0000
29 A D -0.4604
30 A D -0.3547
31 S D -0.4332
32 G D 0.0996
33 F D 1.6832
34 P D 0.7156
35 V D 0.0000
36 I D 1.3126
37 A D 0.6240
38 N D 0.0110
39 V D -0.0372
40 M D 0.0000
41 Y D 0.0000
42 W D 0.0000
43 Y D 0.0000
44 R D 0.0000
45 Q D -1.9322
46 A D -2.0042
47 P D -1.4968
48 G D -1.9009
49 K D -3.1861
50 E D -3.3330
51 R D -2.3461
52 E D -1.8202
53 W D 0.0000
54 V D 0.0000
55 A D 0.0000
56 A D 0.0000
57 I D 0.0000
58 D D 0.0000
59 S D -0.1674
60 S D -0.8935
61 G D -1.5901
62 E D -1.8731
63 Y D -0.2018
64 A D -0.1905
65 Y D -0.3041
66 Y D -0.9658
67 A D 0.0000
68 D D -2.4537
69 S D -1.6632
70 V D 0.0000
71 K D -2.6095
72 G D -1.7882
73 R D -1.4572
74 F D 0.0000
75 T D -1.0369
76 I D 0.0000
77 S D -0.9085
78 R D -1.2197
79 D D -1.4138
80 N D -1.3215
81 A D -1.1772
82 K D -2.2061
83 N D -1.1091
84 T D 0.0000
85 V D 0.0000
86 Y D -0.7443
87 L D 0.0000
88 Q D -1.8436
89 M D 0.0000
90 N D -1.5470
91 S D -1.2238
92 L D 0.0000
93 K D -2.7402
94 P D -2.0802
95 E D -2.4402
96 D D 0.0000
97 T D -0.9612
98 A D 0.0000
99 V D -0.7442
100 Y D 0.0000
101 Y D -0.3044
102 C D 0.0000
103 Y D 0.0000
104 V D 0.0000
105 K D -1.3677
106 V D -0.3542
107 G D -0.8348
108 S D -0.7898
109 H D -0.7648
110 Y D -0.2600
111 W D -0.0941
112 G D 0.0000
113 Q D -1.2420
114 G D -0.8941
115 T D 0.0000
116 Q D -1.3245
117 V D 0.0000
118 T D -0.3294
119 V D 0.0000
120 S D -0.7605
121 A D -0.8603
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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 0.2697 7.5459 View CSV PDB
4.5 0.2421 7.5459 View CSV PDB
5.0 0.2089 7.5459 View CSV PDB
5.5 0.178 7.5459 View CSV PDB
6.0 0.1569 7.5459 View CSV PDB
6.5 0.15 7.5459 View CSV PDB
7.0 0.1566 7.5459 View CSV PDB
7.5 0.172 7.5459 View CSV PDB
8.0 0.1921 7.5459 View CSV PDB
8.5 0.2152 7.5459 View CSV PDB
9.0 0.241 7.5459 View CSV PDB