Project name: 745181d0f600769

Status: done

Started: 2026-07-14 09:09:07
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]                                                (00:00:01)
[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                                          (00:07:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/745181d0f600769/tmp/folded.pdb                (00:07:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:39)
Show buried residues

Minimal score value
-3.4466
Maximal score value
1.7692
Average score
-0.7357
Total score value
-354.6062

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 -1.5138
2 V A -0.9344
3 Q A -1.3468
4 L A 0.0000
5 V A -0.0287
6 Q A 0.0000
7 S A -0.5735
8 G A -0.7617
9 G A 0.1217
10 G A 0.7659
11 V A 1.7692
12 V A -0.1995
13 Q A -1.4636
14 P A -1.9638
15 G A -2.1728
16 R A -2.7330
17 S A -2.0639
18 L A -1.1908
19 R A -1.8623
20 L A 0.0000
21 S A -0.7970
22 C A 0.0000
23 K A -1.6989
24 A A 0.0000
25 S A -1.2425
26 G A -1.0390
27 Y A -0.7143
28 T A -0.6671
29 F A 0.0000
30 T A -1.5168
31 R A -2.0207
32 Y A -1.2662
33 T A -0.4900
34 M A 0.0000
35 H A 0.0000
36 W A 0.0000
37 V A 0.0000
38 R A -0.2852
39 Q A -0.6273
40 A A -1.0402
41 P A -1.1680
42 G A -1.4781
43 K A -2.3475
44 G A -1.5855
45 L A 0.0000
46 E A -0.8490
47 W A 0.0000
48 I A 0.0000
49 G A 0.0000
50 Y A 0.1874
51 I A 0.0000
52 N A -0.8817
53 P A 0.0000
54 S A -1.4394
55 R A -1.6163
56 G A -0.7437
57 Y A 0.3892
58 T A -0.0261
59 N A -0.9350
60 Y A -1.5315
61 N A 0.0000
62 Q A -3.1004
63 K A -3.1796
64 V A 0.0000
65 K A -3.4466
66 D A -3.2540
67 R A -2.1649
68 F A 0.0000
69 T A -1.1251
70 I A 0.0000
71 S A -0.4551
72 R A -1.6697
73 D A -1.9621
74 N A -1.9252
75 S A -1.7262
76 K A -2.7779
77 N A -2.3291
78 T A 0.0000
79 A A 0.0000
80 F A -0.7869
81 L A 0.0000
82 Q A -1.1386
83 M A 0.0000
84 D A -2.2198
85 S A -2.0141
86 L A 0.0000
87 R A -2.6446
88 P A -2.1950
89 E A -2.7458
90 D A 0.0000
91 T A -0.4508
92 G A 0.0000
93 V A 0.8071
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 -1.5948
101 D A -2.7503
102 D A -2.6438
103 H A -1.5316
104 Y A -0.7806
105 S A 0.0000
106 L A 0.0000
107 D A -0.1911
108 Y A -0.0246
109 W A -0.4616
110 G A 0.0000
111 Q A -1.2514
112 G A -0.3866
113 T A 0.0000
114 L A 1.6678
115 V A 0.0000
116 T A 0.5179
117 V A 0.0000
118 S A -0.8865
119 S A -1.0850
120 G A -1.1216
121 G A -1.1623
122 G A -1.1864
123 G A -1.3117
124 S A -1.0627
125 G A -1.6114
126 G A -1.6320
127 G A -1.4820
128 G A -1.5689
129 S A -1.0470
130 G A -1.4163
131 G A -1.6784
132 G A -1.3886
133 G A -1.7119
134 S A -1.0954
135 D A -1.6839
136 I A -1.1415
137 Q A -1.6560
138 M A 0.0000
139 T A -0.7895
140 Q A 0.0000
141 S A 0.0000
142 P A 0.0000
143 S A -0.7357
144 S A -1.0678
145 L A 0.0000
146 S A -1.0363
147 A A 0.0000
148 S A 0.0000
149 V A -0.4549
150 G A -0.5029
151 D A 0.0000
152 R A -0.6089
153 V A 0.0000
154 T A -0.2139
155 I A 0.0000
156 T A 0.0000
157 C A 0.0000
158 S A -0.8771
159 A A 0.0000
160 S A -0.9623
161 S A -0.7670
162 S A -0.5883
163 V A 0.0000
164 S A -0.1744
165 Y A 0.2682
166 M A 0.0000
167 N A 0.0000
168 W A 0.0000
169 Y A 0.0000
170 Q A -1.0785
171 Q A 0.0000
172 T A -1.4353
173 P A -1.0727
174 G A -1.4989
175 K A -2.5052
176 A A -1.6130
177 P A 0.0000
178 K A -1.9197
179 R A -0.8340
180 W A -0.6564
181 I A 0.0000
182 Y A -0.1911
183 D A -0.4903
184 T A -0.4021
185 S A -0.7715
186 K A -1.1217
187 L A -0.3214
188 A A -0.5178
189 S A -0.4696
190 G A -0.5179
191 V A 0.0000
192 P A -0.3610
193 S A -0.4380
194 R A -0.6499
195 F A 0.0000
196 S A -0.5389
197 G A -0.5374
198 S A -0.7816
199 G A -0.8912
200 S A -0.7988
201 G A -0.7725
202 T A -0.9033
203 D A -1.4331
204 Y A 0.0000
205 T A -0.5104
206 L A 0.0000
207 T A -0.3129
208 I A 0.0000
209 S A -0.6338
210 S A -0.5824
211 L A 0.0000
212 Q A -1.0014
213 P A -1.5287
214 E A -2.0744
215 D A 0.0000
216 A A -1.3728
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 0.1096
225 S A -0.1176
226 S A -0.5985
227 N A -1.0464
228 P A -0.9814
229 F A -0.3729
230 T A -0.5974
231 F A 0.0000
232 G A 0.0000
233 Q A -1.7579
234 G A 0.0000
235 T A 0.0000
236 K A -2.1569
237 L A 0.0000
238 Q A -1.8873
239 I A -0.9517
240 T A -1.0202
241 R A -1.8301
1 Q B -1.4469
2 V B -0.7947
3 Q B -1.0968
4 L B 0.0000
5 V B -0.2167
6 Q B 0.0000
7 S B -0.6483
8 G B -0.7891
9 G B 0.1078
10 G B 0.7520
11 V B 1.6680
12 V B -0.3537
13 Q B -1.8464
14 P B -2.0850
15 G B -2.2057
16 R B -2.7369
17 S B -2.0628
18 L B -1.2199
19 R B -1.9805
20 L B 0.0000
21 S B -0.8853
22 C B 0.0000
23 K B -1.8596
24 A B 0.0000
25 S B -1.2341
26 G B -0.9826
27 Y B -0.6819
28 T B -0.6735
29 F B 0.0000
30 T B -1.5477
31 R B -2.0251
32 Y B -1.2524
33 T B 0.0000
34 M B 0.0000
35 H B 0.0000
36 W B 0.0000
37 V B 0.0000
38 R B -0.3064
39 Q B -0.6427
40 A B -1.0571
41 P B -1.1831
42 G B -1.4774
43 K B -2.3470
44 G B -1.5833
45 L B 0.0000
46 E B -0.8401
47 W B 0.0000
48 I B 0.0000
49 G B 0.0000
50 Y B 0.2347
51 I B 0.0000
52 N B -0.9048
53 P B 0.0000
54 S B -1.6023
55 R B -1.7700
56 G B -0.9445
57 Y B 0.1507
58 T B 0.0492
59 N B -0.5211
60 Y B -1.3053
61 N B 0.0000
62 Q B -3.0499
63 K B -3.1788
64 V B 0.0000
65 K B -3.3629
66 D B -3.2315
67 R B -2.1172
68 F B 0.0000
69 T B -1.0683
70 I B 0.0000
71 S B -0.5181
72 R B -1.7506
73 D B -2.1216
74 N B -2.0297
75 S B -1.7819
76 K B -2.8571
77 N B -2.4240
78 T B 0.0000
79 A B 0.0000
80 F B -0.8385
81 L B 0.0000
82 Q B -1.1643
83 M B 0.0000
84 D B -2.1078
85 S B -1.9669
86 L B 0.0000
87 R B -2.6701
88 P B -2.2618
89 E B -2.7355
90 D B 0.0000
91 T B -0.4730
92 G B 0.0000
93 V B 0.7416
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 -1.5872
101 D B -2.7514
102 D B -2.6561
103 H B -1.5564
104 Y B -0.7883
105 S B 0.0000
106 L B 0.0000
107 D B -0.0152
108 Y B 0.2245
109 W B -0.1053
110 G B 0.0000
111 Q B -1.4168
112 G B -0.4353
113 T B 0.0000
114 L B 1.7671
115 V B 0.0000
116 T B 0.4300
117 V B 0.0000
118 S B -1.0377
119 S B -1.2283
120 G B -1.1997
121 G B -1.1625
122 G B -1.1903
123 G B -1.3092
124 S B -1.0589
125 G B -1.5925
126 G B -1.5907
127 G B -1.4792
128 G B -1.5567
129 S B -1.0430
130 G B -1.4171
131 G B -1.5872
132 G B -1.3909
133 G B -1.7328
134 S B -1.1216
135 D B -1.6840
136 I B -1.1572
137 Q B -1.6716
138 M B 0.0000
139 T B -0.8044
140 Q B 0.0000
141 S B 0.0000
142 P B 0.0000
143 S B -0.7489
144 S B -1.1016
145 L B 0.0000
146 S B -0.9791
147 A B 0.0000
148 S B -0.5079
149 V B -0.0824
150 G B -0.3410
151 D B 0.0000
152 R B -0.5842
153 V B 0.0000
154 T B -0.1725
155 I B 0.0000
156 T B -0.5218
157 C B 0.0000
158 S B -1.0520
159 A B 0.0000
160 S B -1.0356
161 S B -0.8346
162 S B -0.6738
163 V B 0.0000
164 S B -0.1730
165 Y B 0.2703
166 M B 0.0000
167 N B 0.0000
168 W B 0.0000
169 Y B 0.0000
170 Q B -0.8353
171 Q B 0.0000
172 T B -1.3296
173 P B -1.0687
174 G B -1.5037
175 K B -2.4261
176 A B -1.4566
177 P B 0.0000
178 K B -1.2465
179 R B -0.4904
180 W B -0.4573
181 I B 0.0000
182 Y B -0.1720
183 D B -0.4820
184 T B -0.3929
185 S B -0.7647
186 K B -1.1169
187 L B -0.3113
188 A B 0.0000
189 S B -0.4676
190 G B -0.5122
191 V B 0.0000
192 P B -0.3223
193 S B -0.4099
194 R B -0.6390
195 F B 0.0000
196 S B -0.5234
197 G B -0.5300
198 S B -0.8574
199 G B -1.0546
200 S B -0.9586
201 G B -0.9293
202 T B -1.1726
203 D B -1.9929
204 Y B 0.0000
205 T B -0.6312
206 L B 0.0000
207 T B -0.3160
208 I B 0.0000
209 S B -0.6832
210 S B -0.5861
211 L B 0.0000
212 Q B -1.0184
213 P B -1.3444
214 E B -2.0155
215 D B 0.0000
216 A B -1.2902
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 0.1239
225 S B -0.1050
226 S B -0.5764
227 N B -0.9375
228 P B -0.8941
229 F B -0.3253
230 T B -0.6002
231 F B 0.0000
232 G B 0.0000
233 Q B -1.7493
234 G B 0.0000
235 T B 0.0000
236 K B -1.9707
237 L B 0.0000
238 Q B -1.6754
239 I B -0.7519
240 T B -0.8727
241 R B -1.6967
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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 -0.8301 2.1068 View CSV PDB
4.5 -0.8619 2.1068 View CSV PDB
5.0 -0.896 2.1068 View CSV PDB
5.5 -0.9264 2.1068 View CSV PDB
6.0 -0.9464 2.1068 View CSV PDB
6.5 -0.9512 2.1068 View CSV PDB
7.0 -0.9427 2.1068 View CSV PDB
7.5 -0.9264 2.1068 View CSV PDB
8.0 -0.9051 2.1068 View CSV PDB
8.5 -0.8788 2.1068 View CSV PDB
9.0 -0.8464 2.1068 View CSV PDB