Project name: 8K19

Status: done

Started: 2026-07-17 02:49:09
Chain sequence(s) A: DIQMTQSPASLSASVGDRVTISCQASQDINKYLNWYQHKPGRAPKLLIFDASTLETGVPSRFSGSGSGTHFTLTISSLQPEDIATYYCLQHDHVPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
C: EVQLVESGGGLVQPGGSLRLSCAASEIIVSSNYMRWVRQAPGKGLEWVSDIYPGGTTYYADSVKGRFSISRDNSKNTMYLQMSDLRAEDTAVYYCARPIMGGRHGMDVWGQGTTVTVSSGSASAPTLFPLVSCENSPSDTSSVAVGCLAQDFLPDSITFSWKYKNNSDISSTRGFPSVLRGGKYAATSQVLLPSKDVMQGTDEHVVCKVQHPNGNKEKNVPLPVIAELPPKVSVFVPPRDGFFGNPRKSKLICQATGFSPRQIQVSWLREGKQVGSGVTTDQVQAEAKESGPTTYKVTSTLTIKESDWLSQSMFTCRVDHRGLTFQQNASSMCVPDQDTAIRVFAIPPSFASIFLTKSTKLTCLVTDLTTYDSVTISWTRQNGEAVKTHTNISESHPNATFSAVGEASICEDDWNSGERFTCTVTHTDLPSPLKQTISRPKGVALHRPDVYLLPPAREQLNLRESATITCLVTGFSPADVFVQWMQRGQPLSPEKYVTSAPMPEPQAPGRYFAHSILTVSEEEWNTGETYTCVVAHEALPNRVTERTVDKSTGKPTLYNVSLVMSDTAGTCY
B: DIQMTQSPASLSASVGDRVTISCQASQDINKYLNWYQHKPGRAPKLLIFDASTLETGVPSRFSGSGSGTHFTLTISSLQPEDIATYYCLQHDHVPLTFGGGTKVEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC
D: EVQLVESGGGLVQPGGSLRLSCAASEIIVSSNYMRWVRQAPGKGLEWVSDIYPGGTTYYADSVKGRFSISRDNSKNTMYLQMSDLRAEDTAVYYCARPIMGGRHGMDVWGQGTTVTVSSGSASAPTLFPLVSCENSPSDTSSVAVGCLAQDFLPDSITFSWKYKNNSDISSTRGFPSVLRGGKYAATSQVLLPSKDVMQGTDEHVVCKVQHPNGNKEKNVPLPVIAELPPKVSVFVPPRDGFFGNPRKSKLICQATGFSPRQIQVSWLREGKQVGSGVTTDQVQAEAKESGPTTYKVTSTLTIKESDWLSQSMFTCRVDHRGLTFQQNASSMCVPDQDTAIRVFAIPPSFASIFLTKSTKLTCLVTDLTTYDSVTISWTRQNGEAVKTHTNISESHPNATFSAVGEASICEDDWNSGERFTCTVTHTDLPSPLKQTISRPKGVALHRPDVYLLPPAREQLNLRESATITCLVTGFSPADVFVQWMQRGQPLSPEKYVTSAPMPEPQAPGRYFAHSILTVSEEEWNTGETYTCVVAHEALPNRVTERTVDKSTGKPTLYNVSLVMSDTAGTCY
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]                                                (00:00:01)
[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                                          (00:00:10)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:31:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6680f2577f8afa5/tmp/folded.pdb                (00:31:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:55:04)
Show buried residues

Minimal score value
-3.4496
Maximal score value
1.8831
Average score
-0.7504
Total score value
-1179.5761

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 -2.4526
2 I A 0.0000
3 Q A -2.0179
4 M A 0.0000
5 T A -0.6312
6 Q A 0.0000
7 S A 0.0000
8 P A 0.0000
9 A A -0.9567
10 S A -1.0973
11 L A 0.0000
12 S A 0.0000
13 A A 0.0000
14 S A 0.0363
15 V A 0.5817
16 G A -0.3143
17 D A -0.6391
18 R A -0.7779
19 V A 0.0000
20 T A 0.0000
21 I A 0.0000
22 S A 0.0000
23 C A 0.0000
24 Q A -1.1221
25 A A 0.0000
26 S A -1.8442
27 Q A -2.7161
28 D A -3.0134
29 I A 0.0000
30 N A -2.1856
31 K A -1.8863
32 Y A -0.9180
33 L A 0.0000
34 N A 0.0000
35 W A 0.0000
36 Y A 0.0000
37 Q A 0.0000
38 H A 0.0000
39 K A -1.7665
40 P A -1.4409
41 G A -1.8160
42 R A -2.6709
43 A A -1.6904
44 P A 0.0000
45 K A -1.3323
46 L A 0.0000
47 L A 0.0000
48 I A 0.0000
49 F A -0.0127
50 D A -0.8467
51 A A 0.0000
52 S A -0.3902
53 T A -0.0783
54 L A 0.3048
55 E A 0.0000
56 T A -0.0874
57 G A -0.3943
58 V A 0.0000
59 P A -0.3879
60 S A -0.4512
61 R A -0.6316
62 F A 0.0000
63 S A -0.2618
64 G A 0.0000
65 S A -0.5088
66 G A -0.7749
67 S A -1.3377
68 G A -1.8456
69 T A -1.6438
70 H A 0.0000
71 F A 0.0000
72 T A 0.0000
73 L A 0.0000
74 T A -0.2900
75 I A 0.0000
76 S A -0.8275
77 S A -0.6442
78 L A 0.0000
79 Q A -0.9126
80 P A -1.3362
81 E A -1.8230
82 D A 0.0000
83 I A -1.3550
84 A A 0.0000
85 T A 0.0000
86 Y A 0.0000
87 Y A 0.0000
88 C A 0.0000
89 L A 0.0000
90 Q A 0.0000
91 H A -0.4241
92 D A -1.2522
93 H A -1.1595
94 V A 0.0496
95 P A -0.6218
96 L A 0.0000
97 T A -0.7617
98 F A -0.3147
99 G A 0.0000
100 G A -1.1119
101 G A 0.0000
102 T A 0.0000
103 K A -1.8165
104 V A 0.0000
105 E A -0.8167
106 I A 0.0000
107 K A 0.0000
108 R A -0.5372
109 T A -0.6575
110 V A 0.0000
111 A A -0.4395
112 A A -0.1143
113 P A 0.0000
114 S A -0.0062
115 V A 0.1296
116 F A 0.0863
117 I A 0.0000
118 F A 0.0000
119 P A -0.1944
120 P A 0.0000
121 S A -1.5068
122 D A -3.0093
123 E A -3.1432
124 Q A 0.0000
125 L A -2.3127
126 K A -2.9152
127 S A -1.7924
128 G A -1.2300
129 T A -0.9808
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 -0.7625
139 F A 0.0000
140 Y A 0.0000
141 P A 0.0000
142 R A -2.8340
143 E A -2.6338
144 A A -1.8574
145 K A -2.1419
146 V A -0.9865
147 Q A -0.5356
148 W A 0.0000
149 K A -0.5926
150 V A 0.0000
151 D A -1.8330
152 N A -1.5237
153 A A -0.3156
154 L A 0.6291
155 Q A -0.2730
156 S A -0.5914
157 G A -1.1385
158 N A -1.3242
159 S A -1.1981
160 Q A -1.2728
161 E A -1.3864
162 S A 0.0000
163 V A -0.7730
164 T A 0.0000
165 E A -2.3315
166 Q A 0.0000
167 D A -2.3211
168 S A -2.2750
169 K A -2.5682
170 D A -1.6885
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 -0.5720
179 L A 0.0000
180 T A 0.0000
181 L A -0.6838
182 S A -0.9185
183 K A -1.9234
184 A A -1.7047
185 D A -2.2347
186 Y A 0.0000
187 E A -3.2322
188 K A -3.3926
189 H A -2.6620
190 K A -2.5811
191 V A -1.4045
192 Y A 0.0000
193 A A 0.0000
194 C A 0.0000
195 E A -0.5677
196 V A 0.0000
197 T A -0.8891
198 H A 0.0000
199 Q A -0.8804
200 G A -0.1508
201 L A 0.0174
202 S A -0.2277
203 S A -0.2792
204 P A -0.4776
205 V A 0.0935
206 T A -0.3148
207 K A -0.8662
208 S A -1.0745
209 F A 0.0000
210 N A -1.4359
211 R A -1.7055
212 G A -1.3249
213 E A -1.2877
214 C A -0.2489
1 D B -2.4974
2 I B 0.0000
3 Q B -2.0202
4 M B 0.0000
5 T B -0.6171
6 Q B 0.0000
7 S B 0.0000
8 P B 0.0000
9 A B -0.7826
10 S B -0.9802
11 L B 0.0000
12 S B 0.0000
13 A B 0.0000
14 S B -0.1753
15 V B 0.2593
16 G B -0.5160
17 D B -0.9680
18 R B -1.5367
19 V B 0.0000
20 T B 0.0000
21 I B 0.0000
22 S B 0.0000
23 C B 0.0000
24 Q B -1.1006
25 A B 0.0000
26 S B -1.8709
27 Q B -2.7115
28 D B -2.8726
29 I B 0.0000
30 N B -2.0028
31 K B -1.7437
32 Y B -0.9730
33 L B 0.0000
34 N B 0.0000
35 W B 0.0000
36 Y B 0.0000
37 Q B 0.0000
38 H B 0.0000
39 K B -1.7301
40 P B -1.4416
41 G B -1.6454
42 R B -2.6482
43 A B -1.6441
44 P B 0.0000
45 K B -1.0772
46 L B 0.0000
47 L B 0.0000
48 I B 0.0000
49 F B -0.0674
50 D B -0.9790
51 A B 0.0000
52 S B -0.4270
53 T B -0.1129
54 L B 0.2721
55 E B 0.0000
56 T B -0.2558
57 G B -0.4433
58 V B 0.0000
59 P B -0.3955
60 S B -0.4373
61 R B -0.6942
62 F B 0.0000
63 S B -0.2486
64 G B 0.0000
65 S B -0.5106
66 G B -0.7414
67 S B -1.2589
68 G B -1.7437
69 T B -1.5859
70 H B 0.0000
71 F B 0.0000
72 T B 0.0000
73 L B 0.0000
74 T B -0.4361
75 I B 0.0000
76 S B -1.0181
77 S B -0.8496
78 L B 0.0000
79 Q B -0.9133
80 P B -1.3742
81 E B -1.7975
82 D B 0.0000
83 I B -1.3287
84 A B 0.0000
85 T B -0.9261
86 Y B 0.0000
87 Y B 0.0000
88 C B 0.0000
89 L B 0.0000
90 Q B 0.0000
91 H B -0.5280
92 D B -1.3191
93 H B -1.1213
94 V B -0.1342
95 P B -0.7277
96 L B 0.0000
97 T B -0.7992
98 F B -0.3161
99 G B 0.0000
100 G B -1.1181
101 G B 0.0000
102 T B 0.0000
103 K B -1.8174
104 V B 0.0000
105 E B -1.0041
106 I B 0.0000
107 K B -0.2560
108 R B -0.6251
109 T B -0.9504
110 V B 0.0000
111 A B -0.3822
112 A B -0.0912
113 P B 0.0000
114 S B 0.0200
115 V B 0.1733
116 F B 0.1818
117 I B 0.0000
118 F B 0.0000
119 P B -0.1958
120 P B 0.0000
121 S B -1.5402
122 D B -3.0572
123 E B -3.2364
124 Q B 0.0000
125 L B -2.3370
126 K B -2.9556
127 S B -1.8220
128 G B -1.2562
129 T B -1.1684
130 A B 0.0000
131 S B 0.0000
132 V B 0.0000
133 V B 0.0000
134 C B 0.0000
135 L B 0.0000
136 L B 0.0000
137 N B 0.0000
138 N B -0.6508
139 F B 0.0000
140 Y B 0.0000
141 P B 0.0000
142 R B -2.2696
143 E B -1.8707
144 A B -1.5425
145 K B -2.0920
146 V B -1.0692
147 Q B -0.6081
148 W B 0.0000
149 K B -0.5525
150 V B 0.0000
151 D B -1.8933
152 N B -1.5296
153 A B -0.2655
154 L B 0.7160
155 Q B -0.0610
156 S B -0.3689
157 G B -0.8286
158 N B -0.6870
159 S B -0.8715
160 Q B -1.0234
161 E B -1.2625
162 S B -0.7566
163 V B -0.7162
164 T B 0.0000
165 E B -2.2092
166 Q B 0.0000
167 D B -2.1734
168 S B -2.2065
169 K B -2.5154
170 D B -1.6008
171 S B 0.0000
172 T B 0.0000
173 Y B -1.1521
174 S B 0.0000
175 L B 0.0000
176 S B 0.0000
177 S B 0.0000
178 T B -0.4412
179 L B 0.0000
180 T B -0.3298
181 L B -0.5200
182 S B -0.8805
183 K B -1.8711
184 A B -1.6272
185 D B -2.1325
186 Y B 0.0000
187 E B -3.1191
188 K B -3.3649
189 H B -2.7269
190 K B -2.8769
191 V B -1.4677
192 Y B 0.0000
193 A B 0.0000
194 C B 0.0000
195 E B -0.5559
196 V B 0.0000
197 T B -0.8174
198 H B 0.0000
199 Q B -0.7536
200 G B 0.0000
201 L B 0.0599
202 S B -0.1996
203 S B -0.2286
204 P B -0.3994
205 V B 0.2462
206 T B -0.2264
207 K B -0.4303
208 S B -0.6128
209 F B 0.0000
210 N B 0.0000
211 R B -1.9348
212 G B -1.5884
213 E B -2.0315
214 C B -0.3987
1 E C -2.2924
2 V C -1.6652
3 Q C -1.4431
4 L C 0.0000
5 V C 1.1572
6 E C 0.0000
7 S C -0.3397
8 G C -0.8754
9 G C -0.5496
10 G C -0.4040
11 L C -0.1219
12 V C -0.6403
13 Q C -1.7383
14 P C -2.1568
15 G C -2.1838
16 G C -1.5614
17 S C -1.5276
18 L C -1.1227
19 R C -1.8566
20 L C 0.0000
21 S C -0.4527
22 C C 0.0000
23 A C -0.0725
24 A C -0.1932
25 S C -0.9940
26 E C -1.9938
27 I C 0.0000
28 I C 1.1226
29 V C 0.0000
30 S C -0.0987
31 S C 0.3529
32 N C 0.0000
33 Y C 0.4309
34 M C 0.0000
35 R C 0.0000
36 W C 0.0000
37 V C 0.0000
38 R C 0.0000
39 Q C -0.8182
40 A C -1.2396
41 P C -1.1981
42 G C -1.4608
43 K C -2.2659
44 G C -1.3802
45 L C 0.0000
46 E C -0.9070
47 W C 0.0000
48 V C 0.0000
49 S C 0.0000
50 D C 0.0000
51 I C 0.0000
52 Y C 0.2467
53 P C 0.0499
54 G C -0.4940
55 G C -0.4084
56 T C -0.0856
57 T C 0.1482
58 Y C 0.2635
59 Y C -0.5901
60 A C 0.0000
61 D C -2.6688
62 S C -1.7991
63 V C 0.0000
64 K C -2.5998
65 G C -1.9210
66 R C -1.8885
67 F C 0.0000
68 S C -0.8364
69 I C 0.0000
70 S C -0.7296
71 R C -1.4746
72 D C -2.0769
73 N C -2.0721
74 S C -1.9480
75 K C -2.3337
76 N C -1.5162
77 T C 0.0000
78 M C 0.0000
79 Y C 0.0000
80 L C 0.0000
81 Q C -1.1843
82 M C 0.0000
83 S C -1.8495
84 D C -2.8160
85 L C 0.0000
86 R C -3.2255
87 A C -1.9756
88 E C -2.4718
89 D C 0.0000
90 T C -0.8791
91 A C 0.0000
92 V C 0.1292
93 Y C 0.0000
94 Y C 0.0000
95 C C 0.0000
96 A C 0.0000
97 R C -0.0635
98 P C 0.0000
99 I C -0.3809
100 M C -0.5708
101 G C -1.0648
102 G C -1.5323
103 R C -1.9597
104 H C -1.6712
105 G C -0.6178
106 M C 0.0245
107 D C -0.0122
108 V C -0.4161
109 W C 0.0000
110 G C 0.0000
111 Q C -1.4110
112 G C 0.0000
113 T C -0.0760
114 T C -0.1872
115 V C 0.0000
116 T C 0.0000
117 V C 0.0000
118 S C -1.1591
119 S C -0.7985
120 G C -0.7744
121 S C -0.5230
122 A C -0.5303
123 S C -0.7302
124 A C -1.1010
125 P C 0.0000
126 T C -0.7279
127 L C 0.0000
128 F C 0.0000
129 P C -0.7367
130 L C 0.0000
131 V C 0.2024
132 S C -0.1531
133 C C -0.3950
134 E C -0.9529
135 N C -0.4004
136 S C 0.0000
137 P C -0.7760
138 S C -1.3629
139 D C -2.1648
140 T C -1.1243
141 S C -1.0929
142 S C -0.9605
143 V C 0.0000
144 A C 0.0000
145 V C 0.0000
146 G C 0.0000
147 C C 0.0000
148 L C 0.0000
149 A C 0.0000
150 Q C 0.0000
151 D C -1.6362
152 F C 0.0000
153 L C 0.0000
154 P C 0.0000
155 D C -0.5475
156 S C -0.5486
157 I C -0.4295
158 T C -0.5631
159 F C -0.5243
160 S C -0.9783
161 W C 0.0000
162 K C -2.1344
163 Y C -2.3390
164 K C -3.3927
165 N C -2.9405
166 N C -2.8680
167 S C -2.3068
168 D C -2.5957
169 I C 0.0000
170 S C -0.8136
171 S C -0.4728
172 T C -0.5244
173 R C -0.6356
174 G C -0.5359
175 F C 0.0000
176 P C -0.5637
177 S C -0.0787
178 V C 0.1205
179 L C 0.3099
180 R C -1.1459
181 G C -1.2580
182 G C -1.1562
183 K C -1.2995
184 Y C -0.5194
185 A C 0.0000
186 A C 0.0000
187 T C 0.0000
188 S C 0.0000
189 Q C 0.0000
190 V C 0.0000
191 L C 0.0338
192 L C 0.0000
193 P C -1.2232
194 S C -1.7136
195 K C -2.7499
196 D C -2.9233
197 V C -1.4449
198 M C -0.8727
199 Q C -2.0839
200 G C -1.9947
201 T C -1.4873
202 D C -2.3192
203 E C -2.1950
204 H C -1.8930
205 V C 0.0000
206 V C -1.8806
207 C C 0.0000
208 K C -2.1276
209 V C 0.0000
210 Q C -2.3062
211 H C 0.0000
212 P C -1.1839
213 N C -1.4667
214 G C -1.6789
215 N C -2.8396
216 K C -2.8095
217 E C -3.1575
218 K C -2.0756
219 N C -2.2616
220 V C 0.0000
221 P C -0.8029
222 L C 0.0000
223 P C 0.0000
224 V C 1.2544
225 I C 0.5478
226 A C -0.4479
227 E C -1.7488
228 L C -1.0345
229 P C -0.8941
230 P C 0.0000
231 K C -1.6457
232 V C 0.0000
233 S C -1.0945
234 V C 0.0000
235 F C 0.0000
236 V C 0.0000
237 P C 0.0000
238 P C -0.9033
239 R C -1.5043
240 D C -2.2755
241 G C -1.5315
242 F C 0.0000
243 F C -1.0114
244 G C -1.6186
245 N C -2.2311
246 P C -2.1285
247 R C -2.5521
248 K C -2.1874
249 S C 0.0000
250 K C -1.0013
251 L C 0.0000
252 I C 0.0000
253 C C 0.0000
254 Q C -0.6575
255 A C 0.0000
256 T C -1.1699
257 G C -1.0108
258 F C 0.0000
259 S C 0.0000
260 P C -1.3658
261 R C -2.2292
262 Q C -1.9747
263 I C -1.5144
264 Q C -1.6594
265 V C -0.6377
266 S C -0.7327
267 W C 0.0000
268 L C -2.2503
269 R C -2.5092
270 E C -3.1464
271 G C -2.5136
272 K C -3.2135
273 Q C -2.5754
274 V C -1.3059
275 G C -0.8495
276 S C -0.4885
277 G C -0.3332
278 V C 0.0270
279 T C -0.4631
280 T C -1.1837
281 D C -2.5722
282 Q C -2.4205
283 V C -2.0905
284 Q C -2.2947
285 A C -1.5580
286 E C -1.3356
287 A C -1.3868
288 K C -2.3845
289 E C -2.6264
290 S C -1.8598
291 G C -1.2885
292 P C -1.0287
293 T C 0.0000
294 T C 0.0000
295 Y C 0.0000
296 K C -1.9575
297 V C 0.0000
298 T C -1.1658
299 S C 0.0000
300 T C -0.4125
301 L C 0.0000
302 T C -0.7043
303 I C 0.0000
304 K C -2.0262
305 E C -1.4651
306 S C -1.1391
307 D C -1.0534
308 W C 0.0000
309 L C -0.6795
310 S C -0.7000
311 Q C -1.1307
312 S C 0.0000
313 M C -1.1212
314 F C 0.0000
315 T C 0.0000
316 C C 0.0000
317 R C -1.6573
318 V C 0.0000
319 D C -1.0745
320 H C 0.0000
321 R C -2.2902
322 G C -0.6922
323 L C 0.5310
324 T C -0.2627
325 F C -0.5687
326 Q C -1.8468
327 Q C -2.0289
328 N C -2.3394
329 A C 0.0000
330 S C -0.3457
331 S C 0.0000
332 M C 0.5892
333 C C 0.1269
334 V C -0.5318
335 P C -0.5953
336 D C -1.4521
337 Q C -1.9679
338 D C -2.2156
339 T C -1.6549
340 A C -1.6467
341 I C 0.0000
342 R C -1.3276
343 V C 0.0000
344 F C 0.6523
345 A C 0.6398
346 I C 1.2290
347 P C 0.4120
348 P C -0.0416
349 S C 0.0501
350 F C 0.0000
351 A C 0.1938
352 S C 0.1374
353 I C 0.0000
354 F C 0.2485
355 L C 1.1410
356 T C -0.1335
357 K C -1.3756
358 S C -0.8320
359 T C 0.0000
360 K C -0.6971
361 L C 0.0000
362 T C 0.1901
363 C C 0.0000
364 L C 0.6633
365 V C 0.0000
366 T C -0.3412
367 D C -1.0562
368 L C 0.0000
369 T C -0.4204
370 T C -0.2917
371 Y C 0.1243
372 D C -1.3437
373 S C -0.7799
374 V C -0.1846
375 T C -0.2010
376 I C 0.0000
377 S C -0.8725
378 W C 0.0000
379 T C -1.9743
380 R C -2.8485
381 Q C -3.3393
382 N C -3.0990
383 G C -2.6806
384 E C -2.9590
385 A C -1.7392
386 V C -1.4358
387 K C -2.1683
388 T C -1.6886
389 H C -1.9301
390 T C -1.1961
391 N C -1.3439
392 I C -0.2276
393 S C -0.7974
394 E C -1.9711
395 S C -1.3761
396 H C -1.4725
397 P C -1.2770
398 N C -1.5343
399 A C -1.0111
400 T C 0.0000
401 F C -0.2842
402 S C 0.0000
403 A C 0.0000
404 V C 0.0286
405 G C 0.0000
406 E C -1.3943
407 A C 0.0000
408 S C -0.8437
409 I C -0.5541
410 C C -0.6993
411 E C -1.6329
412 D C -2.3062
413 D C -1.8928
414 W C 0.0000
415 N C -1.9773
416 S C -1.8290
417 G C 0.0000
418 E C -2.2756
419 R C -2.8862
420 F C 0.0000
421 T C -1.4980
422 C C 0.0000
423 T C -0.8519
424 V C 0.0000
425 T C -0.4030
426 H C 0.0000
427 T C -0.7625
428 D C -1.3136
429 L C -0.6321
430 P C -0.6351
431 S C -0.5803
432 P C -0.6532
433 L C -0.8916
434 K C -1.8364
435 Q C -1.1336
436 T C -1.1445
437 I C -0.4030
438 S C -1.3844
439 R C -1.4280
440 P C -1.2531
441 K C -2.0212
442 G C -0.8679
443 V C 0.1162
444 A C 0.2342
445 L C 0.5541
446 H C -0.5339
447 R C -1.3274
448 P C 0.0000
449 D C -0.6224
450 V C 0.0000
451 Y C 0.0000
452 L C 0.0000
453 L C 0.0000
454 P C -0.7535
455 P C 0.0000
456 A C 0.0000
457 R C -1.9402
458 E C -1.5138
459 Q C 0.0000
460 L C -1.9156
461 N C -1.9210
462 L C -0.9168
463 R C -2.9498
464 E C -2.8443
465 S C -1.7989
466 A C 0.0000
467 T C 0.0000
468 I C 0.0000
469 T C 0.0000
470 C C 0.0000
471 L C 0.0000
472 V C 0.0000
473 T C -0.3659
474 G C 0.0000
475 F C 0.0000
476 S C 0.0000
477 P C -0.2284
478 A C -0.3176
479 D C -0.7230
480 V C -0.1411
481 F C 0.2855
482 V C 0.0000
483 Q C -0.0834
484 W C 0.0000
485 M C -1.0652
486 Q C -1.6527
487 R C -2.5671
488 G C -1.7883
489 Q C -2.0955
490 P C -1.2013
491 L C 0.0000
492 S C -1.1910
493 P C -1.3338
494 E C -2.4220
495 K C -1.7586
496 Y C -0.8805
497 V C -0.2244
498 T C 0.1979
499 S C 0.0000
500 A C 0.0435
501 P C -0.1456
502 M C -0.0019
503 P C -0.5981
504 E C -1.0321
505 P C -1.3551
506 Q C -1.5946
507 A C -0.9361
508 P C -0.9669
509 G C -0.8296
510 R C -1.0484
511 Y C -0.4104
512 F C 0.0000
513 A C 0.0000
514 H C 0.0000
515 S C 0.0000
516 I C 0.0000
517 L C 0.0000
518 T C -0.5683
519 V C 0.0000
520 S C -1.8774
521 E C -2.6543
522 E C -3.1893
523 E C -2.0534
524 W C 0.0000
525 N C -2.2601
526 T C -1.5193
527 G C -1.4166
528 E C -1.4738
529 T C -1.0452
530 Y C 0.0000
531 T C -0.4285
532 C C 0.0000
533 V C 0.0000
534 V C 0.0000
535 A C 0.0000
536 H C 0.0000
537 E C -1.1043
538 A C -0.8261
539 L C 0.0000
540 P C -1.3657
541 N C -1.5694
542 R C -1.7469
543 V C -0.6733
544 T C -0.1452
545 E C 0.0000
546 R C 0.2471
547 T C 0.0000
548 V C 0.0000
549 D C 0.0000
550 K C -1.8831
551 S C -1.3137
552 T C -1.3059
553 G C -1.8496
554 K C -2.3943
555 P C -0.9992
556 T C -0.0417
557 L C 1.0630
558 Y C 1.2847
559 N C 0.3385
560 V C 1.8366
561 S C 1.1930
562 L C 1.6078
563 V C 1.8824
564 M C 0.5329
565 S C -0.3084
566 D C -1.6024
567 T C -1.2840
568 A C -0.9675
569 G C -0.5907
570 T C 0.4954
571 C C 0.9729
572 Y C 1.6000
1 E D -2.2556
2 V D -1.5572
3 Q D -1.3546
4 L D 0.0000
5 V D 0.5855
6 E D 0.0000
7 S D -0.5177
8 G D -0.9384
9 G D -0.6330
10 G D -0.4741
11 L D -0.2329
12 V D 0.0000
13 Q D -1.9732
14 P D -2.2258
15 G D -2.1842
16 G D 0.0000
17 S D -1.6016
18 L D -1.3040
19 R D -2.1177
20 L D 0.0000
21 S D -0.5665
22 C D 0.0000
23 A D -0.2112
24 A D -0.2625
25 S D -0.9757
26 E D -1.9240
27 I D 0.0000
28 I D 1.0492
29 V D 0.0000
30 S D -0.1887
31 S D 0.1661
32 N D 0.0978
33 Y D 0.2881
34 M D 0.0000
35 R D 0.0000
36 W D 0.0000
37 V D 0.0000
38 R D 0.0000
39 Q D -0.8263
40 A D -1.2404
41 P D -1.1996
42 G D -1.4610
43 K D -2.2674
44 G D -1.3864
45 L D 0.0000
46 E D -0.9091
47 W D 0.0000
48 V D 0.0000
49 S D 0.0000
50 D D 0.0000
51 I D 0.0000
52 Y D 0.2102
53 P D -0.0790
54 G D -0.5462
55 G D -0.4363
56 T D -0.0716
57 T D 0.1970
58 Y D 0.3432
59 Y D -0.5717
60 A D 0.0000
61 D D -2.6568
62 S D -1.8001
63 V D 0.0000
64 K D -2.5808
65 G D -1.9160
66 R D -1.8812
67 F D 0.0000
68 S D -0.8561
69 I D 0.0000
70 S D -0.7101
71 R D -1.3936
72 D D -1.9276
73 N D -2.0213
74 S D -1.9047
75 K D -2.2909
76 N D -1.4776
77 T D 0.0000
78 M D 0.0000
79 Y D -0.7689
80 L D 0.0000
81 Q D -1.3083
82 M D 0.0000
83 S D -1.8633
84 D D -2.7815
85 L D 0.0000
86 R D -3.1646
87 A D -1.9715
88 E D -2.4372
89 D D 0.0000
90 T D -0.8829
91 A D 0.0000
92 V D 0.0966
93 Y D 0.0000
94 Y D 0.0000
95 C D 0.0000
96 A D 0.0000
97 R D -0.1073
98 P D 0.0000
99 I D -0.6002
100 M D -0.7712
101 G D -1.2868
102 G D -1.8480
103 R D -2.6252
104 H D -2.0341
105 G D -0.9157
106 M D -0.3481
107 D D 0.0000
108 V D -0.3554
109 W D 0.0000
110 G D 0.0000
111 Q D -1.5525
112 G D -0.7299
113 T D -0.1936
114 T D -0.2077
115 V D 0.0000
116 T D 0.0000
117 V D 0.0000
118 S D -1.2479
119 S D -0.9132
120 G D -0.8724
121 S D -0.5925
122 A D -0.5044
123 S D -0.7745
124 A D -1.1329
125 P D 0.0000
126 T D -0.7410
127 L D 0.0000
128 F D 0.0000
129 P D -0.7481
130 L D 0.0000
131 V D 0.3144
132 S D 0.1056
133 C D -0.1522
134 E D -0.2853
135 N D -0.0832
136 S D 0.0000
137 P D -0.7111
138 S D -1.2986
139 D D -2.0518
140 T D -1.1399
141 S D -1.0840
142 S D -0.8061
143 V D 0.0000
144 A D 0.0000
145 V D 0.0000
146 G D 0.0000
147 C D 0.0000
148 L D 0.0000
149 A D 0.0000
150 Q D 0.0000
151 D D -1.6256
152 F D 0.0000
153 L D 0.0000
154 P D 0.0000
155 D D -0.5663
156 S D -0.5613
157 I D -0.4346
158 T D -0.5565
159 F D -0.5099
160 S D -0.9760
161 W D 0.0000
162 K D -2.2480
163 Y D -2.4727
164 K D -3.4496
165 N D -2.9857
166 N D -2.9303
167 S D -2.3675
168 D D -2.6620
169 I D 0.0000
170 S D -0.8529
171 S D -0.5286
172 T D -0.5538
173 R D -0.5656
174 G D -0.5430
175 F D 0.0000
176 P D -0.5410
177 S D -0.0167
178 V D 0.2709
179 L D 0.4326
180 R D -0.8760
181 G D -1.1449
182 G D -1.0877
183 K D -1.2369
184 Y D -0.4467
185 A D -0.3294
186 A D 0.0000
187 T D 0.0000
188 S D 0.0000
189 Q D 0.0000
190 V D 0.0000
191 L D 0.0311
192 L D 0.0000
193 P D -0.8361
194 S D -1.3821
195 K D -2.2433
196 D D -1.8524
197 V D -0.9396
198 M D -0.6247
199 Q D -1.7361
200 G D -1.5663
201 T D -1.2998
202 D D -2.1389
203 E D -2.1508
204 H D -1.8656
205 V D 0.0000
206 V D -1.9171
207 C D 0.0000
208 K D -2.0961
209 V D 0.0000
210 Q D -2.3043
211 H D 0.0000
212 P D -1.1853
213 N D -1.4692
214 G D -1.6970
215 N D -2.8522
216 K D -2.8365
217 E D -3.1582
218 K D -2.0702
219 N D -2.2517
220 V D 0.0000
221 P D -0.7426
222 L D 0.0000
223 P D 0.0000
224 V D 1.3090
225 I D 0.6101
226 A D -0.3822
227 E D -1.6921
228 L D -0.9727
229 P D -0.8858
230 P D 0.0000
231 K D -1.5474
232 V D 0.0000
233 S D -1.0938
234 V D 0.0000
235 F D 0.0000
236 V D 0.0000
237 P D 0.0000
238 P D -0.8337
239 R D -1.2092
240 D D -2.0320
241 G D -1.4234
242 F D 0.0000
243 F D -0.7603
244 G D -1.3935
245 N D -2.0309
246 P D -1.8644
247 R D -2.0583
248 K D -1.9891
249 S D 0.0000
250 K D -1.0658
251 L D 0.0000
252 I D 0.0000
253 C D 0.0000
254 Q D -0.6487
255 A D 0.0000
256 T D -0.9739
257 G D -0.7130
258 F D 0.0000
259 S D 0.0000
260 P D 0.0000
261 R D -1.9558
262 Q D -1.8888
263 I D -1.4352
264 Q D -1.6416
265 V D -0.6235
266 S D -0.7113
267 W D 0.0000
268 L D -2.2018
269 R D -2.4724
270 E D -3.0796
271 G D -2.4776
272 K D -3.1882
273 Q D -2.5606
274 V D -1.2946
275 G D -0.8511
276 S D -0.4915
277 G D -0.3456
278 V D 0.0099
279 T D -0.4670
280 T D -1.1925
281 D D -2.4646
282 Q D -2.2381
283 V D -1.7060
284 Q D -1.4437
285 A D -1.1596
286 E D -1.1798
287 A D -1.3447
288 K D -2.5175
289 E D -2.7959
290 S D -2.0021
291 G D -1.4614
292 P D -0.9587
293 T D -0.8699
294 T D 0.0000
295 Y D 0.0000
296 K D -1.4536
297 V D 0.0000
298 T D -1.0591
299 S D 0.0000
300 T D -0.4395
301 L D 0.0000
302 T D -0.7243
303 I D 0.0000
304 K D -1.8458
305 E D -1.4057
306 S D -1.1465
307 D D -1.2192
308 W D 0.0000
309 L D -0.7514
310 S D -0.8002
311 Q D -1.1655
312 S D 0.0000
313 M D -1.0995
314 F D 0.0000
315 T D 0.0000
316 C D 0.0000
317 R D -1.5913
318 V D 0.0000
319 D D -1.1113
320 H D 0.0000
321 R D -2.3291
322 G D -0.7840
323 L D 0.3412
324 T D -0.3162
325 F D -0.5354
326 Q D -1.7044
327 Q D -1.9982
328 N D -2.3140
329 A D 0.0000
330 S D -0.3646
331 S D -0.0907
332 M D 0.5741
333 C D 0.0715
334 V D -0.6801
335 P D -0.8036
336 D D -1.8666
337 Q D -2.9041
338 D D -2.5007
339 T D -1.7956
340 A D -1.8766
341 I D -1.2960
342 R D -1.1255
343 V D 0.0000
344 F D 0.6293
345 A D 0.6287
346 I D 1.0986
347 P D 0.2811
348 P D -0.1674
349 S D 0.0079
350 F D 0.0000
351 A D 0.1826
352 S D 0.1133
353 I D 0.0000
354 F D 0.2693
355 L D 1.1546
356 T D -0.1501
357 K D -1.3584
358 S D -0.8945
359 T D 0.0000
360 K D -0.8890
361 L D 0.0000
362 T D 0.1570
363 C D 0.0000
364 L D 0.6649
365 V D 0.0000
366 T D -0.2432
367 D D -1.0031
368 L D 0.0000
369 T D -0.4162
370 T D -0.3895
371 Y D 0.1085
372 D D -1.3510
373 S D -0.8783
374 V D -0.2688
375 T D -0.1956
376 I D 0.0000
377 S D -0.8434
378 W D 0.0000
379 T D -1.9495
380 R D -2.7998
381 Q D -3.3073
382 N D -3.0804
383 G D -2.6629
384 E D -2.9439
385 A D -1.7261
386 V D -1.3987
387 K D -2.1330
388 T D -1.6162
389 H D -1.8517
390 T D -1.1451
391 N D -1.3113
392 I D -0.2341
393 S D -0.7953
394 E D -1.9663
395 S D -1.3685
396 H D -1.4619
397 P D -1.2725
398 N D -1.5311
399 A D -1.0067
400 T D 0.0000
401 F D -0.2631
402 S D 0.0000
403 A D 0.0000
404 V D 0.0721
405 G D 0.0000
406 E D -1.2431
407 A D 0.0000
408 S D -0.8868
409 I D -0.5925
410 C D -0.7233
411 E D -1.6557
412 D D -2.2681
413 D D -1.8628
414 W D 0.0000
415 N D -1.9071
416 S D -1.7955
417 G D 0.0000
418 E D -2.2552
419 R D -2.8729
420 F D 0.0000
421 T D -1.4161
422 C D 0.0000
423 T D -0.8222
424 V D 0.0000
425 T D -0.4833
426 H D 0.0000
427 T D -1.0870
428 D D -1.9438
429 L D -1.0151
430 P D -0.9569
431 S D -0.6942
432 P D -0.7163
433 L D -0.8832
434 K D -1.7773
435 Q D -0.9616
436 T D -1.0521
437 I D -0.4113
438 S D -1.4390
439 R D -1.5098
440 P D -1.2690
441 K D -1.9941
442 G D -0.8374
443 V D 0.1778
444 A D 0.1649
445 L D 0.2715
446 H D -0.7631
447 R D -1.4574
448 P D 0.0000
449 D D -0.7938
450 V D 0.0000
451 Y D 0.0000
452 L D 0.0000
453 L D 0.0000
454 P D -0.7665
455 P D 0.0000
456 A D 0.0000
457 R D -2.5239
458 E D -1.9245
459 Q D 0.0000
460 L D -2.0897
461 N D -2.0974
462 L D -1.0833
463 R D -2.9942
464 E D -2.8629
465 S D -1.8148
466 A D 0.0000
467 T D 0.0000
468 I D 0.0000
469 T D 0.0000
470 C D 0.0000
471 L D 0.0000
472 V D 0.0000
473 T D -0.4398
474 G D 0.0000
475 F D 0.0000
476 S D 0.0000
477 P D -0.3167
478 A D -0.3540
479 D D -0.7254
480 V D -0.1632
481 F D 0.2869
482 V D 0.0000
483 Q D -0.0767
484 W D 0.0000
485 M D -1.0628
486 Q D -1.6214
487 R D -2.5589
488 G D -1.7817
489 Q D -2.0982
490 P D -1.2128
491 L D -0.9880
492 S D -1.0263
493 P D -1.2025
494 E D -2.2062
495 K D -1.3553
496 Y D -0.6629
497 V D -0.1443
498 T D 0.2023
499 S D 0.0000
500 A D 0.0539
501 P D -0.1370
502 M D 0.0052
503 P D -0.6297
504 E D -1.1398
505 P D -1.5284
506 Q D -1.8382
507 A D -1.0297
508 P D -1.0248
509 G D -0.8861
510 R D -1.1557
511 Y D -0.4390
512 F D 0.0000
513 A D 0.0000
514 H D 0.0000
515 S D 0.0000
516 I D 0.0000
517 L D 0.0000
518 T D -0.4445
519 V D 0.0000
520 S D -1.8907
521 E D -2.6541
522 E D -3.2073
523 E D -2.1475
524 W D 0.0000
525 N D -2.3437
526 T D -1.5996
527 G D -1.5736
528 E D -1.5933
529 T D -1.1776
530 Y D 0.0000
531 T D -0.4252
532 C D 0.0000
533 V D 0.0000
534 V D 0.0000
535 A D 0.0000
536 H D 0.0000
537 E D -1.3496
538 A D -1.0015
539 L D 0.0000
540 P D -1.3605
541 N D -1.5527
542 R D -1.7158
543 V D -0.6472
544 T D -0.1255
545 E D 0.0000
546 R D 0.2243
547 T D 0.0000
548 V D 0.0000
549 D D -1.4125
550 K D -2.1486
551 S D -1.3872
552 T D -1.1571
553 G D -1.5484
554 K D -1.5949
555 P D 0.0000
556 T D 0.2204
557 L D 1.2555
558 Y D 1.3761
559 N D 0.3789
560 V D 1.8537
561 S D 1.1943
562 L D 1.5922
563 V D 1.8831
564 M D 0.3973
565 S D -0.2844
566 D D -1.5808
567 T D -1.2868
568 A D -0.9850
569 G D -0.5967
570 T D 0.4970
571 C D 0.9484
572 Y D 1.6038
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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 -0.6034 2.6993 View CSV PDB
4.5 -0.658 2.6309 View CSV PDB
5.0 -0.7228 2.5983 View CSV PDB
5.5 -0.7869 2.5791 View CSV PDB
6.0 -0.838 2.5624 View CSV PDB
6.5 -0.8668 2.5526 View CSV PDB
7.0 -0.8732 2.5523 View CSV PDB
7.5 -0.8652 2.559 View CSV PDB
8.0 -0.8495 2.5692 View CSV PDB
8.5 -0.8273 2.5806 View CSV PDB
9.0 -0.7971 2.5923 View CSV PDB