Project name: 1N8Z

Status: done

Started: 2026-05-15 02:51:59
Chain sequence(s) A: DIQMTQSPSSLSASVGDRVTITCRASQDVNTAVAWYQQKPGKAPKLLIYSASFLYSGVPSRFSGSRSGTDFTLTISSLQPEDFATYYCQQHYTTPPTFGQGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
C: TQVCTGTDMKLRLPASPETHLDMLRHLYQGCQVVQGNLELTYLPTNASLSFLQDIQEVQGYVLIAHNQVRQVPLQRLRIVRGTQLFEDNYALAVLDNGDPLSPGGLRELQLRSLTEILKGGVLIQRNPQLCYQDTILWKDIFHKNNQLALTLIDTNRSRACHPCSPMCKGSRCWGESSEDCQSLTRTVCAGGCARCKGPLPTDCCHEQCAAGCTGPKHSDCLACLHFNHSGICELHCPALVTYNTDTFESMPNPEGRYTFGASCVTACPYNYLSTDVGSCTLVCPLHNQEVTATQRCEKCSKPCARVCYGLGMEHLREVRAVTSANIQEFAGCKKIFGSLAFLPESFDSNTAPLQPEQLQVFETLEEITGYLYISAWPDSLPDLSVFQNLQVIRGRILHNGAYSLTLQGLGISWLGLRSLRELGSGLALIHHNTHLCFVHTVPWDQLFRNPHQALLHTANRPEDECVGEGLACHQLCARGHCWGPGPTQCVNCSQFLRGQECVEECRVLQGLPREYVNARHCLPCHPECQPQNGSVTCFGPEADQCVACAHYKDPPFCVARCPSIWKFPDEEGACQPCPIN
B: EVQLVESGGGLVQPGGSLRLSCAASGFNIKDTYIHWVRQAPGKGLEWVARIYPTNGYTRYADSVKGRFTISADTSKNTAYLQMNSLRAEDTAVYYCSRWGGDGFYAMDYWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEP
input PDB
Selected Chain(s) A,C,B
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]                                                (00:00:01)
[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.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:11:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b5768bd30d97e69/tmp/folded.pdb                (00:11:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:16:31)
Show buried residues

Minimal score value
-3.7136
Maximal score value
2.1256
Average score
-0.6618
Total score value
-671.7563

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 D A -2.1929
2 I A -1.8551
3 Q A -2.1144
4 M A 0.0000
5 T A -1.3783
6 Q A 0.0000
7 S A -0.8421
8 P A -0.5838
9 S A -0.8249
10 S A -0.7526
11 L A -0.6112
12 S A -1.0790
13 A A -1.0217
14 S A -0.7898
15 V A 0.3408
16 G A -0.4385
17 D A -1.6728
18 R A -2.3556
19 V A 0.0000
20 T A -0.6602
21 I A 0.0000
22 T A -0.7878
23 C A 0.0000
24 R A -2.8547
25 A A 0.0000
26 S A -2.2743
27 Q A -2.8609
28 D A -2.6697
29 V A 0.0000
30 N A 0.0000
31 T A -0.5169
32 A A 0.0000
33 V A 0.0000
34 A A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 Q A 0.0000
39 K A -1.9440
40 P A -1.5467
41 G A -1.7792
42 K A -2.6357
43 A A -1.7360
44 P A 0.0000
45 K A -1.9230
46 L A 0.0000
47 L A 0.0000
48 I A 0.0000
49 Y A 0.5140
50 S A 0.1377
51 A A 0.0000
52 S A -0.0190
53 F A 0.6649
54 L A 0.8238
55 Y A 0.2725
56 S A -0.1204
57 G A -0.3795
58 V A -0.2475
59 P A -0.3016
60 S A -0.3665
61 R A -0.7490
62 F A 0.0000
63 S A -0.1475
64 G A -0.2443
65 S A -0.8762
66 R A -1.5985
67 S A -1.2783
68 G A -1.6425
69 T A -2.0436
70 D A -1.9263
71 F A 0.0000
72 T A -0.8039
73 L A 0.0000
74 T A -0.6499
75 I A 0.0000
76 S A -1.4738
77 S A -1.0607
78 L A 0.0000
79 Q A -1.0533
80 P A -1.6936
81 E A -2.2306
82 D A 0.0000
83 F A 0.0000
84 A A 0.0000
85 T A -0.8174
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 Q A 0.0000
90 Q A 0.0000
91 H A 0.0000
92 Y A -0.2237
93 T A -0.4299
94 T A 0.0000
95 P A -0.5681
96 P A 0.0000
97 T A -0.6479
98 F A -0.4686
99 G A 0.0000
100 Q A -1.7480
101 G A 0.0000
102 T A 0.0000
103 K A -1.3914
104 V A 0.0000
105 E A -1.5067
106 I A 0.0000
107 K A -1.4015
108 R A -0.8221
109 T A 0.1529
110 V A 1.0020
111 A A 0.3156
112 A A 0.1412
113 P A 0.0000
114 S A -0.0894
115 V A 0.0000
116 F A 0.0000
117 I A 0.0000
118 F A 0.0000
119 P A -0.6488
120 P A 0.0000
121 S A -1.6230
122 D A -3.0155
123 E A -3.0312
124 Q A 0.0000
125 L A -2.3040
126 K A -2.8095
127 S A -1.7780
128 G A -1.3762
129 T A -1.0100
130 A A 0.0000
131 S A 0.0000
132 V A 0.0000
133 V A 0.0000
134 C A 0.0000
135 L A 0.0000
136 L A 0.0000
137 N A 0.0000
138 N A -0.8490
139 F A 0.0000
140 Y A 0.0000
141 P A -1.6265
142 R A -2.8486
143 E A -3.2215
144 A A -2.3583
145 K A -2.4562
146 V A -1.2047
147 Q A -0.7650
148 W A 0.0000
149 K A -1.0543
150 V A 0.0000
151 D A -2.3162
152 N A -1.7781
153 A A -0.3826
154 L A 0.6387
155 Q A -0.1463
156 S A -0.4495
157 G A -0.8475
158 N A -0.7019
159 S A -1.0930
160 Q A -1.4169
161 E A -2.1388
162 S A -1.0550
163 V A -1.0528
164 T A -1.1837
165 E A -2.3651
166 Q A 0.0000
167 D A -2.1949
168 S A -2.4213
169 K A -2.7159
170 D A -1.9912
171 S A 0.0000
172 T A 0.0000
173 Y A 0.0000
174 S A 0.0000
175 L A 0.0000
176 S A 0.0000
177 S A 0.0000
178 T A -0.6253
179 L A 0.0000
180 T A -0.3946
181 L A -0.6511
182 S A -1.0678
183 K A -2.1145
184 A A -1.9427
185 D A -2.5100
186 Y A 0.0000
187 E A -3.7014
188 K A -3.7136
189 H A -3.2317
190 K A -3.5149
191 V A -1.8206
192 Y A 0.0000
193 A A 0.0000
194 C A 0.0000
195 E A -0.7558
196 V A 0.0000
197 T A -1.1227
198 H A 0.0000
199 Q A -1.6199
200 G A -0.1466
201 L A -0.0488
202 S A -0.3907
203 S A -0.3615
204 P A -0.4991
205 V A 0.1262
206 T A -0.3598
207 K A -0.6326
208 S A -0.7897
209 F A 0.0000
210 N A -2.1856
211 R A -2.9132
212 G A -2.3149
213 E A -2.3411
214 C A -0.6243
1 E B -2.0206
2 V B -1.3056
3 Q B -1.2829
4 L B 0.0000
5 V B 0.2408
6 E B 0.0000
7 S B -0.6014
8 G B -0.8800
9 G B -0.6465
10 G B -0.3611
11 L B -0.1782
12 V B 0.0000
13 Q B -1.6952
14 P B -1.5430
15 G B -1.4682
16 G B -1.1821
17 S B -1.3095
18 L B -1.2319
19 R B -2.2230
20 L B 0.0000
21 S B -0.6015
22 C B 0.0000
23 A B -0.3684
24 A B 0.0000
25 S B -1.0740
26 G B -1.2324
27 F B -1.2227
28 N B -1.9956
29 I B 0.0000
30 K B -2.4459
31 D B -2.2522
32 T B 0.0000
33 Y B -0.4786
34 I B 0.0000
35 H B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B 0.0000
39 Q B -0.8061
40 A B -1.1626
41 P B -0.9649
42 G B -1.4761
43 K B -2.4029
44 G B -1.6693
45 L B 0.0000
46 E B -1.0743
47 W B 0.0000
48 V B 0.0000
49 A B 0.0000
50 R B 0.0000
51 I B 0.0000
52 Y B -0.4950
53 P B 0.0000
54 T B -1.3146
55 N B -1.3045
56 G B -0.9274
57 Y B -0.0375
58 T B -0.1441
59 R B -0.7265
60 Y B -1.0542
61 A B -1.4948
62 D B -2.4588
63 S B -1.7415
64 V B 0.0000
65 K B -2.5421
66 G B -1.6044
67 R B 0.0000
68 F B 0.0000
69 T B -0.9923
70 I B 0.0000
71 S B -0.3403
72 A B -0.9675
73 D B -1.5113
74 T B -1.6405
75 S B -1.5709
76 K B -2.2253
77 N B -1.8023
78 T B 0.0000
79 A B 0.0000
80 Y B 0.0000
81 L B 0.0000
82 Q B -1.5248
83 M B 0.0000
84 N B -1.2869
85 S B -1.2049
86 L B 0.0000
87 R B -2.4526
88 A B -1.7765
89 E B -2.2604
90 D B 0.0000
91 T B -0.7344
92 A B 0.0000
93 V B 0.1693
94 Y B 0.0000
95 Y B 0.0000
96 C B 0.0000
97 S B 0.0000
98 R B -0.1783
99 W B 0.0000
100 G B 0.0000
101 G B -0.8622
102 D B -1.6465
103 G B 0.0000
104 F B 0.0339
105 Y B 0.0000
106 A B 0.0000
107 M B 0.0000
108 D B -0.3568
109 Y B -0.5968
110 W B -0.6539
111 G B 0.0000
112 Q B -1.5476
113 G B -0.7191
114 T B 0.0000
115 L B 0.1443
116 V B 0.0000
117 T B -0.4881
118 V B 0.0000
119 S B -0.8542
120 S B -0.7385
121 A B -0.4737
122 S B -0.5770
123 T B -0.5959
124 K B -1.0046
125 G B -1.3331
126 P B 0.0000
127 S B -0.4299
128 V B 0.0000
129 F B 0.0000
130 P B -1.0808
131 L B 0.0000
132 A B -0.7667
133 P B 0.0000
134 S B -0.6143
135 S B -0.7387
136 K B -1.0960
137 S B 0.0000
138 T B -0.6952
139 S B -0.6623
140 G B -0.8011
141 G B -0.8720
142 T B -0.5966
143 A B 0.0000
144 A B 0.0000
145 L B 0.0000
146 G B 0.0000
147 C B 0.0000
148 L B 0.0000
149 V B 0.0000
150 K B 0.0000
151 D B -0.3254
152 Y B 0.0000
153 F B 0.0000
154 P B 0.0000
155 E B -0.3935
156 P B -0.6379
157 V B -0.5230
158 T B -0.7006
159 V B -0.4004
160 S B -0.4230
161 W B 0.0000
162 N B -0.7685
163 S B -0.6500
164 G B -0.5331
165 A B -0.2399
166 L B -0.0181
167 T B -0.1684
168 S B -0.1629
169 G B -0.1725
170 V B 0.1818
171 H B -0.3339
172 T B -0.1461
173 F B 0.0000
174 P B -0.3537
175 A B 0.2080
176 V B 0.4477
177 L B 1.0513
178 Q B 0.2693
179 S B -0.0829
180 S B -0.1990
181 G B 0.0186
182 L B 0.1470
183 Y B 0.4829
184 S B 0.2836
185 L B 0.0000
186 S B 0.0000
187 S B 0.0000
188 V B 0.0000
189 V B 0.0000
190 T B -0.1182
191 V B 0.0000
192 P B -0.5950
193 S B -0.6124
194 S B -0.5291
195 S B -0.5014
196 L B -0.6360
197 G B -0.9703
198 T B -0.6608
199 Q B -1.1182
200 T B -1.0694
201 Y B 0.0000
202 I B -1.2918
203 C B 0.0000
204 N B -1.4784
205 V B 0.0000
206 N B -2.1894
207 H B 0.0000
208 K B -2.7940
209 P B -1.5707
210 S B -1.8514
211 N B -2.4918
212 T B -2.1516
213 K B -2.8035
214 V B -1.7561
215 D B -2.3318
216 K B -2.0685
217 K B -2.3884
218 V B 0.0000
219 E B -1.9737
220 P B -0.8786
1 T C -0.8901
2 Q C -1.6137
3 V C -0.3442
4 C C 0.0000
5 T C -0.2240
6 G C 0.0000
7 T C 0.0000
8 D C -2.1872
9 M C 0.0000
10 K C -1.4981
11 L C -0.4865
12 R C -1.2211
13 L C 0.6846
14 P C 0.1076
15 A C -0.2127
16 S C -0.6103
17 P C -0.9272
18 E C -2.1275
19 T C 0.0000
20 H C 0.0000
21 L C -1.2135
22 D C -1.7214
23 M C 0.0000
24 L C 0.0000
25 R C -2.5234
26 H C -1.7396
27 L C 0.0000
28 Y C 0.0000
29 Q C -2.6140
30 G C -2.0471
31 C C 0.0000
32 Q C -1.9427
33 V C -0.6539
34 V C 0.0000
35 Q C -0.2521
36 G C -0.7782
37 N C 0.0000
38 L C 0.0000
39 E C 0.0000
40 L C 0.0000
41 T C 0.0000
42 Y C 0.1534
43 L C 0.0000
44 P C -0.8975
45 T C -1.3611
46 N C -1.5035
47 A C -1.0112
48 S C -0.8980
49 L C 0.0000
50 S C -1.1260
51 F C 0.0000
52 L C 0.0000
53 Q C -2.1429
54 D C -2.7760
55 I C 0.0000
56 Q C -1.8228
57 E C -1.0752
58 V C 0.0000
59 Q C -0.5502
60 G C 0.0000
61 Y C 0.0000
62 V C 0.0000
63 L C 0.0000
64 I C 0.0000
65 A C 0.0000
66 H C -0.8924
67 N C 0.0000
68 Q C -1.5036
69 V C 0.0000
70 R C -1.9171
71 Q C -1.8922
72 V C 0.0000
73 P C -1.1141
74 L C 0.0000
75 Q C -1.6543
76 R C -2.7920
77 L C 0.0000
78 R C -1.0578
79 I C 0.0000
80 V C 0.0000
81 R C 0.0000
82 G C 0.0000
83 T C -1.0123
84 Q C -2.0184
85 L C -1.9600
86 F C 0.0000
87 E C -3.0811
88 D C -3.1808
89 N C -2.4006
90 Y C 0.0000
91 A C 0.0000
92 L C 0.0000
93 A C 0.0000
94 V C 0.0000
95 L C 0.0000
96 D C -1.8428
97 N C 0.0000
98 G C -1.6939
99 D C -1.6126
100 P C -0.4056
101 L C 1.0566
111 S C -0.4386
112 P C -0.8069
113 G C 0.0000
114 G C 0.0000
115 L C 0.0000
116 R C -1.7024
117 E C -1.3906
118 L C 0.0000
119 Q C 0.0000
120 L C 0.0000
121 R C -1.2991
122 S C -1.0571
123 L C 0.0000
124 T C 0.0000
125 E C 0.0000
126 I C 0.0000
127 L C -1.2060
128 K C -2.1244
129 G C -1.1495
130 G C 0.0000
131 V C 0.0000
132 L C 0.0000
133 I C 0.0000
134 Q C -1.3377
135 R C -2.6498
136 N C 0.0000
137 P C -1.7875
138 Q C 0.0000
139 L C 0.0000
140 C C 0.0000
141 Y C 0.0000
142 Q C 0.0000
143 D C -1.7681
144 T C -1.1432
145 I C 0.0000
146 L C -0.7798
147 W C 0.0000
148 K C -1.6695
149 D C 0.0000
150 I C 0.0000
151 F C 0.0000
152 H C -1.8587
153 K C -2.7121
154 N C -2.2524
155 N C 0.0000
156 Q C -1.0243
157 L C 0.7103
158 A C 0.2502
159 L C 1.2237
160 T C 0.7355
161 L C 0.9055
162 I C -0.1422
163 D C -1.2009
164 T C -1.6206
165 N C -2.1002
166 R C -1.7000
167 S C -0.8804
168 R C -0.8731
169 A C -0.5133
170 C C -0.7200
171 H C -1.2785
172 P C -1.0686
173 C C -1.0572
174 S C -1.0375
175 P C -0.3953
176 M C 0.0952
177 C C 0.0000
178 K C -1.7099
179 G C -1.1483
180 S C -1.0719
181 R C -1.2017
182 C C 0.0000
183 W C 0.0000
184 G C 0.0000
185 E C -2.3715
186 S C -1.5640
187 S C -1.2207
188 E C -2.1445
189 D C 0.0000
190 C C -1.1808
191 Q C 0.0000
192 S C -0.6373
193 L C -0.4967
194 T C 0.0000
195 R C -0.8540
196 T C -0.3467
197 V C 0.2434
198 C C 0.0417
199 A C 0.0538
200 G C -0.4589
201 G C -0.6522
202 C C -0.7646
203 A C -1.0545
204 R C 0.0000
205 C C 0.0000
206 K C -1.2348
207 G C -0.4209
208 P C 0.1515
209 L C 0.9542
210 P C 0.0699
211 T C -0.0385
212 D C -0.3704
213 C C -0.7503
214 C C -1.4034
215 H C -1.9655
216 E C -2.1278
217 Q C -1.1478
218 C C 0.0000
219 A C 0.0000
220 A C 0.0000
221 G C 0.0000
222 C C 0.0000
223 T C -0.7631
224 G C 0.0000
225 P C -1.8029
226 K C -2.4688
227 H C -1.9541
228 S C -1.2791
229 D C -1.1627
230 C C -0.7539
231 L C 0.1294
232 A C -0.1082
233 C C 0.0000
234 L C -0.1112
235 H C -0.0959
236 F C -0.1707
237 N C -0.7045
238 H C -0.5546
239 S C -0.4859
240 G C -0.6868
241 I C -0.5264
242 C C 0.0000
243 E C -0.5442
244 L C 0.4749
245 H C -0.5278
246 C C 0.0000
247 P C -0.6702
248 A C 0.0412
249 L C -0.0124
250 V C 0.2592
251 T C 0.5726
252 Y C 1.0639
253 N C -0.0569
254 T C -0.5133
255 D C -1.5142
256 T C -0.4996
257 F C 0.8304
258 E C -0.8256
259 S C 0.0805
260 M C 0.5633
261 P C -0.1963
262 N C -0.6092
263 P C -1.2012
264 E C -2.0698
265 G C -1.0422
266 R C -0.8293
267 Y C 0.0000
268 T C -0.0476
269 F C 0.0000
270 G C -0.2078
271 A C -0.3821
272 S C -0.4871
273 C C -0.3736
274 V C -0.0234
275 T C -0.3035
276 A C 0.2745
277 C C 0.3700
278 P C 0.7403
279 Y C 1.0985
280 N C 0.0000
281 Y C 0.7766
282 L C 0.0000
283 S C -0.5146
284 T C 0.0000
285 D C -1.7482
286 V C 0.8234
287 G C 0.0000
288 S C 0.1687
289 C C 0.3158
290 T C 0.6148
291 L C 1.3519
292 V C 1.9269
293 C C 0.3698
294 P C 0.3222
295 L C 0.9227
296 H C -0.9973
297 N C -1.5196
298 Q C -1.2004
299 E C -0.7290
300 V C 0.0255
301 T C 0.0053
302 A C -0.0664
306 T C 0.0046
307 Q C -0.4189
308 R C -1.5534
309 C C 0.0000
310 E C -2.9667
311 K C -3.1187
312 C C -1.9107
313 S C -1.7928
314 K C -2.0279
315 P C -1.6037
316 C C -1.1688
317 A C -1.1863
318 R C -1.5163
319 V C -0.4733
320 C C -0.6188
321 Y C -0.6512
322 G C 0.0000
323 L C 0.0000
324 G C -1.9568
325 M C 0.0000
326 E C -2.9930
327 H C -2.5946
328 L C 0.0000
329 R C -3.7026
330 E C -3.3074
331 V C -2.0907
332 R C -2.2901
333 A C 0.0000
334 V C 0.0000
335 T C -0.5156
336 S C -0.5512
337 A C -0.3491
338 N C 0.0000
339 I C 0.0000
340 Q C -1.8836
341 E C -1.5486
342 F C 0.0000
343 A C -1.3216
344 G C -1.2884
345 C C -1.5687
346 K C -2.6215
347 K C -1.7785
348 I C 0.0000
349 F C 0.3002
350 G C 0.0000
351 S C 0.0000
352 L C 0.0000
353 A C 0.0000
354 F C 0.0000
355 L C -0.5620
356 P C -0.9173
357 E C -1.3965
358 S C 0.0000
359 F C -1.0767
360 D C -2.0557
365 S C -1.2405
366 N C -1.6421
367 T C -0.9896
368 A C -0.7279
369 P C -1.0094
370 L C 0.0000
371 Q C -1.7706
372 P C -1.9488
373 E C -2.6771
374 Q C -2.2429
375 L C 0.0000
376 Q C -2.3782
377 V C -1.5129
378 F C 0.0000
379 E C -2.0449
380 T C -1.8268
381 L C 0.0000
382 E C -2.1520
383 E C -1.4149
384 I C 0.0000
385 T C 0.0000
386 G C 0.0000
387 Y C 0.2514
388 L C 0.0000
389 Y C 0.1480
390 I C 0.0000
391 S C -0.3721
392 A C -0.7162
393 W C 0.0000
394 P C -1.4940
395 D C -1.9378
396 S C -1.0387
397 L C -0.6669
398 P C -0.4974
399 D C 0.0000
400 L C 0.0000
401 S C -0.5153
402 V C -0.9080
403 F C 0.0000
404 Q C -1.0249
405 N C -1.5082
406 L C 0.0000
407 Q C -1.5208
408 V C 0.0000
409 I C 0.0000
410 R C -0.1646
411 G C 0.0000
412 R C 0.0000
413 I C 0.5868
414 L C -0.0015
415 H C -0.3331
416 N C -1.2239
417 G C -0.8699
418 A C 0.0000
419 Y C 0.0000
420 S C 0.0000
421 L C 0.0000
422 T C 0.0000
423 L C 0.0000
424 Q C -0.8072
425 G C -1.0797
426 L C 0.0000
427 G C -1.2610
428 I C 0.0000
429 S C -0.4820
430 W C 0.0293
431 L C 0.0000
432 G C 0.0000
433 L C 0.0000
434 R C -0.9620
435 S C -1.1250
436 L C 0.0000
437 R C -2.1678
438 E C 0.0000
439 L C 0.0000
440 G C 0.0000
441 S C -0.1686
442 G C -0.1374
443 L C 0.0000
444 A C 0.0000
445 L C 0.0000
446 I C 0.0000
447 H C 0.0000
448 H C -1.4375
449 N C 0.0000
450 T C -0.9519
451 H C -1.1055
452 L C 0.0000
453 C C 0.0000
454 F C 0.0000
455 V C 0.0000
456 H C -1.2218
457 T C -0.8970
458 V C 0.0000
459 P C -1.5842
460 W C 0.0000
461 D C -2.5154
462 Q C -2.5600
463 L C 0.0000
464 F C -1.6262
465 R C -1.4671
466 N C -1.0960
467 P C -0.9780
468 H C -1.0197
469 Q C 0.0000
470 A C -0.5226
471 L C -0.3746
472 L C 0.0000
473 H C -1.1139
474 T C -0.9560
475 A C -0.8051
476 N C -1.2917
477 R C -1.7319
478 P C -2.0026
479 E C -3.1155
480 D C -3.0712
481 E C -2.8555
482 C C 0.0000
483 V C -0.5496
484 G C -1.8333
485 E C -2.2775
486 G C -0.8946
487 L C -0.3463
488 A C -0.1680
489 C C -0.6658
490 H C -0.9401
491 Q C -1.8360
492 L C 0.0000
493 C C 0.0000
494 A C -1.6788
495 R C -2.3993
496 G C -1.7942
497 H C -1.2624
498 C C 0.0000
499 W C 0.0000
500 G C 0.0000
501 P C -0.0595
502 G C -0.5570
503 P C -1.0962
504 T C -1.0161
505 Q C -0.7533
506 C C -1.0620
507 V C -0.7825
508 N C -1.3714
509 C C -1.4948
510 S C -1.4078
511 Q C -1.7521
512 F C -1.8740
513 L C -1.5408
514 R C -1.6190
515 G C -1.3986
516 Q C -1.9613
517 E C -2.0102
518 C C 0.0000
519 V C 0.0000
520 E C -3.0955
521 E C -2.8565
522 C C 0.0000
523 R C -0.8064
524 V C 0.2447
525 L C 0.3839
526 Q C -0.8704
527 G C 0.0510
528 L C 0.9246
529 P C -0.0216
530 R C -0.2046
531 E C 0.0000
532 Y C 0.7019
533 V C -0.1091
534 N C -1.0192
535 A C -1.0459
536 R C -1.8125
537 H C -1.2247
538 C C 0.0000
539 L C -0.3240
540 P C -0.3408
541 C C 0.0000
542 H C -0.6579
543 P C -0.6568
544 E C -0.6494
545 C C 0.0000
546 Q C -0.9256
547 P C -0.4650
548 Q C -0.7560
549 N C -1.4948
550 G C -0.8240
551 S C -0.0875
552 V C 0.9890
553 T C 0.0000
554 C C 0.0000
555 F C 2.1256
556 G C 0.0000
557 P C 0.2307
558 E C 0.0000
559 A C 0.0000
560 D C 0.0543
561 Q C 0.5202
562 C C 0.6331
563 V C 1.0701
564 A C 0.0783
565 C C -0.2034
566 A C -0.5779
567 H C -1.1519
568 Y C -0.7085
569 K C -0.7618
570 D C 0.0000
571 P C 0.0000
572 P C 0.0000
573 F C 0.0000
574 C C 0.0000
575 V C -0.5306
576 A C -0.9676
577 R C -1.7739
578 C C 0.0000
579 P C 0.0325
580 S C 0.4823
591 I C 1.9729
592 W C 2.0153
593 K C 0.0000
594 F C 0.4607
595 P C -0.8960
596 D C -1.7206
597 E C -2.8449
598 E C -2.8387
599 G C -1.6894
600 A C 0.0000
601 C C 0.0000
602 Q C -0.0942
603 P C 0.0000
604 C C 1.1121
605 P C 0.7229
606 I C 1.4252
607 N C 0.1091
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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 -0.5162 4.6742 View CSV PDB
4.5 -0.5624 4.6742 View CSV PDB
5.0 -0.6188 4.6742 View CSV PDB
5.5 -0.6747 4.6742 View CSV PDB
6.0 -0.7188 4.6742 View CSV PDB
6.5 -0.7428 4.6742 View CSV PDB
7.0 -0.7468 4.6742 View CSV PDB
7.5 -0.7382 4.6742 View CSV PDB
8.0 -0.7229 4.6742 View CSV PDB
8.5 -0.7024 4.6742 View CSV PDB
9.0 -0.6761 4.6742 View CSV PDB