Project name: 2621f530694897b

Status: done

Started: 2026-07-14 08:16:29
Chain sequence(s) A: QVQLVQSGGGVVQPGRSLRLSCKASGYTFTRYTMHWVRQAPGKGLEWIGYINPSRGYTNYNQKVKDRFTISRDNSKNTAFLQMDSLRPEDTGVYFCARYYDDHYSLDYWGQGTLVTVSSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTITCSASSSVSYMNWYQQTPGKAPKRWIYDTSKLASGVPSRFSGSGSGTDYTLTISSLQPEDAATYYCQQWSSNPFTFGQGTKLQITR
B: QVQLVQSGGGVVQPGRSLRLSCKASGYTFTRYTMHWVRQAPGKGLEWIGYINPSRGYTNYNQKVKDRFTISRDNSKNTAFLQMDSLRPEDTGVYFCARYYDDHYSLDYWGQGTLVTVSSGGGGSGGGGSGGGGSDIQMTQSPSSLSASVGDRVTITCSASSSVSYMNWYQQTPGKAPKRWIYDTSKLASGVPSRFSGSGSGTDYTLTISSLQPEDAATYYCQQWSSNPFTFGQGTKLQITR
input PDB
Selected Chain(s) A,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]                                                (00:00:00)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:48)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2621f530694897b/tmp/folded.pdb                (00:04:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:48)
Show buried residues

Minimal score value
-2.8135
Maximal score value
1.838
Average score
-0.6387
Total score value
-307.8714

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 -1.5485
2 V A -0.9826
3 Q A -1.6218
4 L A 0.0000
5 V A -0.4938
6 Q A 0.0000
7 S A -0.6553
8 G A -0.7230
9 G A 0.1643
10 G A 0.7886
11 V A 1.8380
12 V A 0.0496
13 Q A -1.0121
14 P A -1.3712
15 G A -1.9663
16 R A -2.5326
17 S A -1.9143
18 L A -1.1755
19 R A -1.8231
20 L A 0.0000
21 S A -0.8678
22 C A 0.0000
23 K A -1.9126
24 A A 0.0000
25 S A -1.3679
26 G A -1.0851
27 Y A -0.7388
28 T A -0.7022
29 F A 0.0000
30 T A -1.5151
31 R A -1.9412
32 Y A -0.9630
33 T A -0.4671
34 M A 0.0000
35 H A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A 0.0000
39 Q A -0.1216
40 A A -0.2605
41 P A -0.5498
42 G A -0.8091
43 K A -1.0959
44 G A -0.9659
45 L A 0.0000
46 E A -0.4949
47 W A 0.0000
48 I A 0.0000
49 G A 0.0000
50 Y A 0.1543
51 I A 0.0000
52 N A -0.8568
53 P A 0.0000
54 S A -1.4460
55 R A -1.6143
56 G A -0.7584
57 Y A 0.4330
58 T A 0.1047
59 N A -0.5041
60 Y A -0.8555
61 N A 0.0000
62 Q A -1.6125
63 K A -1.0384
64 V A 0.0000
65 K A -2.4728
66 D A -2.7641
67 R A 0.0000
68 F A 0.0000
69 T A -1.0050
70 I A 0.0000
71 S A -0.4725
72 R A -1.6860
73 D A -1.9347
74 N A -1.9286
75 S A -1.7347
76 K A -2.8135
77 N A -2.4251
78 T A 0.0000
79 A A 0.0000
80 F A -0.7928
81 L A 0.0000
82 Q A -1.0827
83 M A 0.0000
84 D A -2.0180
85 S A -1.8196
86 L A 0.0000
87 R A -1.3003
88 P A -0.5961
89 E A 0.0000
90 D A 0.0000
91 T A 0.3694
92 G A 0.0000
93 V A 0.8622
94 Y A 0.0000
95 F A 0.0000
96 C A 0.0000
97 A A 0.0000
98 R A 0.0000
99 Y A 0.0000
100 Y A -1.1315
101 D A -2.5304
102 D A -2.5517
103 H A -1.5826
104 Y A -0.5984
105 S A 0.0000
106 L A 0.0000
107 D A -0.2607
108 Y A -0.1294
109 W A -0.5571
110 G A 0.0000
111 Q A -1.4019
112 G A -0.4341
113 T A 0.0000
114 L A 1.6983
115 V A 0.0000
116 T A 0.8817
117 V A 0.0000
118 S A -0.2766
119 S A -0.9141
120 G A -1.1051
121 G A -1.1314
122 G A -1.2136
123 G A -1.2423
124 S A -1.1586
125 G A -1.2176
126 G A -1.2431
127 G A -1.1875
128 G A -1.2500
129 S A -0.9295
130 G A -0.9254
131 G A -1.1373
132 G A -1.4968
133 G A -1.0638
134 S A 0.0000
135 D A 0.0000
136 I A 0.0000
137 Q A -0.7160
138 M A 0.0000
139 T A -0.7662
140 Q A 0.0000
141 S A -0.3959
142 P A -0.5013
143 S A -0.8210
144 S A -0.9647
145 L A -0.4496
146 S A -0.7680
147 A A -0.6564
148 S A -0.5360
149 V A 0.2073
150 G A -0.6984
151 D A -1.5533
152 R A -2.2406
153 V A 0.0000
154 T A -0.5979
155 I A 0.0000
156 T A -0.5459
157 C A 0.0000
158 S A -0.8968
159 A A 0.0000
160 S A -0.6645
161 S A 0.0000
162 S A -0.6496
163 V A 0.0000
164 S A -0.4148
165 Y A -0.3418
166 M A 0.0000
167 N A 0.0000
168 W A 0.0000
169 Y A 0.0000
170 Q A 0.0000
171 Q A -1.3212
172 T A -1.4325
173 P A -1.0379
174 G A -1.5191
175 K A -2.5204
176 A A -1.6506
177 P A 0.0000
178 K A -1.9615
179 R A -0.8999
180 W A -0.7036
181 I A 0.0000
182 Y A -0.5533
183 D A -1.0562
184 T A -0.8206
185 S A -1.0848
186 K A -1.5726
187 L A -0.5480
188 A A 0.0000
189 S A -0.5126
190 G A -0.5221
191 V A 0.0000
192 P A -0.3606
193 S A -0.4149
194 R A -0.7880
195 F A 0.0000
196 S A -0.5905
197 G A -0.6711
198 S A -0.9783
199 G A -1.0824
200 S A -0.9949
201 G A -0.9086
202 T A -1.1054
203 D A -1.8886
204 Y A 0.0000
205 T A -0.6654
206 L A 0.0000
207 T A -0.5908
208 I A 0.0000
209 S A -1.2914
210 S A -1.0834
211 L A 0.0000
212 Q A -0.8713
213 P A -1.2133
214 E A -1.9220
215 D A 0.0000
216 A A -1.2170
217 A A 0.0000
218 T A 0.0000
219 Y A 0.0000
220 Y A 0.0000
221 C A 0.0000
222 Q A 0.0000
223 Q A 0.0000
224 W A 0.1586
225 S A -0.1496
226 S A -0.5081
227 N A -0.5705
228 P A 0.0000
229 F A 0.0000
230 T A -0.3000
231 F A 0.0000
232 G A 0.0000
233 Q A -1.0621
234 G A 0.0000
235 T A 0.0000
236 K A -1.8249
237 L A 0.0000
238 Q A -1.5681
239 I A -0.8204
240 T A -0.8116
241 R A -1.7120
1 Q B -1.5466
2 V B -0.9634
3 Q B -1.5519
4 L B 0.0000
5 V B -0.3195
6 Q B 0.0000
7 S B -0.6294
8 G B -0.7733
9 G B 0.1013
10 G B 0.7537
11 V B 1.8299
12 V B 0.0688
13 Q B -0.9670
14 P B -1.4269
15 G B -1.9284
16 R B -2.5044
17 S B -1.9488
18 L B -1.2438
19 R B -1.9521
20 L B 0.0000
21 S B -0.8422
22 C B 0.0000
23 K B -1.6584
24 A B 0.0000
25 S B -1.2815
26 G B -1.0786
27 Y B -0.7377
28 T B -0.6992
29 F B 0.0000
30 T B -1.5502
31 R B -1.9577
32 Y B -0.9714
33 T B -0.5580
34 M 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 -0.1361
40 A B -0.3028
41 P B -0.5613
42 G B -0.7909
43 K B -0.9413
44 G B -0.7267
45 L B 0.0000
46 E B -0.4950
47 W B 0.0000
48 I B 0.0000
49 G B 0.0000
50 Y B 0.0000
51 I B 0.0000
52 N B -1.0053
53 P B 0.0000
54 S B -1.6533
55 R B -1.8500
56 G B -1.0981
57 Y B -0.1378
58 T B -0.0738
59 N B -0.3052
60 Y B -0.6720
61 N B 0.0000
62 Q B 0.0000
63 K B 0.0000
64 V B 0.0000
65 K B -2.3063
66 D B -2.7488
67 R B -1.9140
68 F B 0.0000
69 T B -1.0402
70 I B 0.0000
71 S B -0.6003
72 R B -1.7385
73 D B -1.9475
74 N B -1.9734
75 S B -1.7418
76 K B -2.7703
77 N B -2.3493
78 T B 0.0000
79 A B 0.0000
80 F B -0.8188
81 L B 0.0000
82 Q B -1.1785
83 M B 0.0000
84 D B -2.0922
85 S B -1.8614
86 L B 0.0000
87 R B -1.2681
88 P B -0.6219
89 E B -0.5880
90 D B 0.0000
91 T B 0.3257
92 G B 0.0000
93 V B 0.8133
94 Y B 0.0000
95 F B 0.0000
96 C B 0.0000
97 A B 0.0000
98 R B 0.0000
99 Y B 0.0000
100 Y B -1.1541
101 D B -2.5587
102 D B -2.5772
103 H B -1.6509
104 Y B -0.6891
105 S B 0.0000
106 L B 0.0000
107 D B -0.4006
108 Y B -0.2214
109 W B -0.6479
110 G B 0.0000
111 Q B -1.3672
112 G B -0.4239
113 T B 0.0000
114 L B 1.6657
115 V B 0.0000
116 T B 0.8619
117 V B 0.0000
118 S B -0.2585
119 S B -0.8823
120 G B -1.0898
121 G B -1.1220
122 G B -1.2107
123 G B -1.2431
124 S B -1.1617
125 G B -1.2020
126 G B -1.2515
127 G B -1.2155
128 G B -1.3348
129 S B -0.9564
130 G B -0.9101
131 G B -1.1497
132 G B 0.0000
133 G B -1.0209
134 S B 0.0000
135 D B -0.5142
136 I B 0.0000
137 Q B -0.8578
138 M B 0.0000
139 T B -0.8899
140 Q B 0.0000
141 S B -0.4732
142 P B -0.5424
143 S B -1.0086
144 S B -0.9635
145 L B -0.4551
146 S B -0.7580
147 A B -0.7164
148 S B -0.6865
149 V B -0.1020
150 G B -0.8305
151 D B -1.6438
152 R B -2.2900
153 V B 0.0000
154 T B -0.5925
155 I B 0.0000
156 T B -0.5537
157 C B 0.0000
158 S B -0.9538
159 A B 0.0000
160 S B -0.7728
161 S B -0.6064
162 S B -0.6911
163 V B 0.0000
164 S B -0.3817
165 Y B -0.3543
166 M B 0.0000
167 N B 0.0000
168 W B 0.0000
169 Y B 0.0000
170 Q B 0.0000
171 Q B -1.1721
172 T B -1.3596
173 P B -1.0404
174 G B -1.5179
175 K B -2.4554
176 A B -1.5560
177 P B 0.0000
178 K B -1.3883
179 R B -0.6016
180 W B -0.5165
181 I B 0.0000
182 Y B -0.4820
183 D B -0.9754
184 T B -0.7812
185 S B -1.0229
186 K B -1.4509
187 L B -0.4802
188 A B 0.0000
189 S B -0.4939
190 G B -0.5156
191 V B 0.0000
192 P B -0.3375
193 S B -0.4027
194 R B -0.7660
195 F B 0.0000
196 S B -0.5653
197 G B -0.6393
198 S B -0.9624
199 G B -1.0889
200 S B -1.0094
201 G B -0.9350
202 T B -1.1256
203 D B -1.9077
204 Y B 0.0000
205 T B -0.6636
206 L B 0.0000
207 T B -0.5892
208 I B 0.0000
209 S B -1.2820
210 S B -1.1340
211 L B 0.0000
212 Q B -0.8609
213 P B -1.2265
214 E B -1.9147
215 D B 0.0000
216 A B -1.1887
217 A B 0.0000
218 T B 0.0000
219 Y B 0.0000
220 Y B 0.0000
221 C B 0.0000
222 Q B 0.0000
223 Q B 0.0000
224 W B 0.1477
225 S B -0.1211
226 S B -0.4846
227 N B -0.6894
228 P B 0.0000
229 F B 0.0000
230 T B -0.3884
231 F B 0.0000
232 G B 0.0000
233 Q B -1.6336
234 G B 0.0000
235 T B 0.0000
236 K B -1.9004
237 L B 0.0000
238 Q B -1.5526
239 I B -0.8630
240 T B -0.8669
241 R B -1.7602
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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 -0.7784 2.0863 View CSV PDB
4.5 -0.8081 2.0863 View CSV PDB
5.0 -0.8397 2.0863 View CSV PDB
5.5 -0.8684 2.0863 View CSV PDB
6.0 -0.8888 2.0863 View CSV PDB
6.5 -0.8972 2.0863 View CSV PDB
7.0 -0.8955 2.0863 View CSV PDB
7.5 -0.8878 2.0863 View CSV PDB
8.0 -0.8762 2.0863 View CSV PDB
8.5 -0.8595 2.0863 View CSV PDB
9.0 -0.8359 2.0863 View CSV PDB