Rituximab / 8vgn

A4DAB226_8vgn_H_L | Source PDB: 8vgn | Chains: H, L | Done
100
Yes
10 Å
Yes
Avg A4D Score
-0.5955
Max Score
1.8172
Min Score
-3.4975
Total Score
-260.25
Score CDR
-0.2132
Score non-CDR
-0.6416

Calculation Parameters

Chain Sequence(s) QVQLQQPGAELVKPGASVKMSCKASGYTFTSYNMHWVKQTPGRGLEWIGAIYPGNGDTSYNQKFKGKATLTADKSSSTAYMQLSSLTSEDSAVYYCARSTYYGGDWYFNVWGAGTTVTVSAASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCQIVLSQSPAILSASPGEKVTMTCRASSSVSYIHWFQQKPGSSPKPWIYATSNLASGVPVRFSGSGSGTSYSLTISRVEAEDAATYYCQQWTSNPPTFGGGTKLEIKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEC input.pdb
Selected Chain(s) H (Heavy), L (Light)
Distance of Aggregation 10 Å
FoldX Energy Minimization Yes
pH Calculations Yes
Downloads Download all data (.tar.gz)

Aggrescan4D Profile

Aggregation-prone (score > 0)
Soluble (score < 0)
Buried (score = 0)

Per-Residue A4D Scores

Download CSV
Minimum Score -3.4975
Maximum Score 1.8172
Average Score -0.5955
Total Score -260.2504

Residues with A4D score > 0.0 are highlighted as aggregation-prone.

Index Residue Chain A4D Score Classification
1 Q H -1.1589 Soluble
2 V H -0.3507 Soluble
3 Q H -1.1298 Soluble
4 L H 0.0000 Buried
5 Q H -1.4362 Soluble
6 Q H -0.9416 Soluble
7 P H -0.7510 Soluble
8 G H -0.7089 Soluble
9 A H -0.2349 Soluble
11 E H -0.3465 Soluble
12 L H 0.3564 Aggregation-prone
13 V H 0.0000 Buried
14 K H -1.7197 Soluble
15 P H -1.2294 Soluble
16 G H -1.1221 Soluble
17 A H -0.9410 Soluble
18 S H -1.1185 Soluble
19 V H 0.0000 Buried
20 K H -1.9289 Soluble
21 M H 0.0000 Buried
22 S H -0.7698 Soluble
23 C H 0.0000 Buried
24 K H -1.1799 Soluble
25 A H 0.0000 Buried
26 S H -0.7509 Soluble
27 G H -0.5801 Soluble
28 Y H -0.1008 Soluble
29 T H -0.1360 Soluble
30 F H 0.0000 Buried
35 T H -0.6813 Soluble
36 S H -0.0726 Soluble
37 Y H 0.4887 Aggregation-prone
38 N H -0.0110 Soluble
39 M H 0.0000 Buried
40 H H 0.0000 Buried
41 W H 0.0000 Buried
42 V H 0.0000 Buried
43 K H 0.0000 Buried
44 Q H -0.6105 Soluble
45 T H 0.0000 Buried
46 P H -1.0548 Soluble
47 G H -1.5085 Soluble
48 R H -2.2038 Soluble
49 G H -1.3735 Soluble
50 L H 0.0000 Buried
51 E H -0.8594 Soluble
52 W H 0.0000 Buried
53 I H 0.0000 Buried
54 G H 0.0000 Buried
55 A H 0.0000 Buried
56 I H 0.0000 Buried
57 Y H -0.6263 Soluble
58 P H 0.0000 Buried
59 G H -1.3586 Soluble
62 N H -2.0833 Soluble
63 G H -1.9879 Soluble
64 D H -2.2606 Soluble
65 T H -1.1094 Soluble
66 S H -0.9946 Soluble
67 Y H -1.2618 Soluble
68 N H 0.0000 Buried
69 Q H -2.7517 Soluble
70 K H -2.7762 Soluble
71 F H -2.1007 Soluble
72 K H -2.7675 Soluble
74 G H -1.8665 Soluble
75 K H -1.5247 Soluble
76 A H 0.0000 Buried
77 T H -0.8649 Soluble
78 L H 0.0000 Buried
79 T H -0.7122 Soluble
80 A H -0.8806 Soluble
81 D H -1.5309 Soluble
82 K H -2.3090 Soluble
83 S H -1.2708 Soluble
84 S H -0.9658 Soluble
85 S H -1.1084 Soluble
86 T H 0.0000 Buried
87 A H 0.0000 Buried
88 Y H -0.5104 Soluble
89 M H 0.0000 Buried
90 Q H -1.2818 Soluble
91 L H 0.0000 Buried
92 S H -0.8628 Soluble
93 S H -0.8011 Soluble
94 L H 0.0000 Buried
95 T H -1.2675 Soluble
96 S H -1.4081 Soluble
97 E H -1.9610 Soluble
98 D H 0.0000 Buried
99 S H -0.6245 Soluble
100 A H 0.0000 Buried
101 V H 0.1198 Aggregation-prone
102 Y H 0.0000 Buried
103 Y H 0.0000 Buried
104 C H 0.0000 Buried
105 A H 0.0000 Buried
106 R H 0.0000 Buried
107 S H 0.0000 Buried
108 T H 0.9903 Aggregation-prone
109 Y H 1.8172 Aggregation-prone
110 Y H 1.4889 Aggregation-prone
111 G H 0.1256 Aggregation-prone
112A G H 0.1086 Aggregation-prone
112 D H 0.5857 Aggregation-prone
113 W H 1.1515 Aggregation-prone
114 Y H 0.0000 Buried
115 F H 0.0000 Buried
116 N H -0.0686 Soluble
117 V H -0.2098 Soluble
118 W H 0.0000 Buried
119 G H 0.0000 Buried
120 A H -0.4034 Soluble
121 G H 0.0000 Buried
122 T H 0.0000 Buried
123 T H -0.0295 Soluble
124 V H 0.0000 Buried
125 T H -0.5010 Soluble
126 V H 0.0000 Buried
127 S H -0.5350 Soluble
128 A H -0.5600 Soluble
129 A H -0.4084 Soluble
130 S H -0.6473 Soluble
131 T H -0.9128 Soluble
132 K H -1.0440 Soluble
133 G H -1.2714 Soluble
134 P H 0.0000 Buried
135 S H -0.3702 Soluble
136 V H 0.0000 Buried
137 F H 0.0000 Buried
138 P H -0.9154 Soluble
139 L H 0.0000 Buried
140 A H 0.0000 Buried
141 P H 0.0000 Buried
142 S H -0.2744 Soluble
143 S H -0.3181 Soluble
144 K H -0.4966 Soluble
145 S H 0.0000 Buried
146 T H -0.5128 Soluble
147 S H -0.5959 Soluble
148 G H -0.7897 Soluble
149 G H -0.8712 Soluble
150 T H -0.6347 Soluble
151 A H 0.0000 Buried
152 A H 0.0000 Buried
153 L H 0.0000 Buried
154 G H 0.0000 Buried
155 C H 0.0000 Buried
156 L H 0.0000 Buried
157 V H 0.0000 Buried
158 K H 0.0000 Buried
159 D H -0.3019 Soluble
160 Y H 0.0000 Buried
161 F H 0.0000 Buried
162 P H -1.1637 Soluble
163 E H -1.6078 Soluble
164 P H -1.3697 Soluble
165 V H -1.0625 Soluble
166 T H -0.6972 Soluble
167 V H -0.0759 Soluble
168 S H -0.2918 Soluble
169 W H 0.0000 Buried
170 N H -0.6579 Soluble
171 S H -0.5648 Soluble
172 G H -0.4764 Soluble
173 A H -0.2070 Soluble
174 L H -0.0320 Soluble
175 T H -0.1910 Soluble
176 S H -0.2003 Soluble
177 G H -0.2262 Soluble
178 V H 0.1428 Aggregation-prone
179 H H -0.2428 Soluble
180 T H 0.0566 Aggregation-prone
181 F H 0.0000 Buried
182 P H -0.4471 Soluble
183 A H 0.0469 Aggregation-prone
184 V H 0.2377 Aggregation-prone
185 L H 0.7808 Aggregation-prone
186 Q H 0.1831 Aggregation-prone
187 S H -0.1144 Soluble
188 S H -0.2150 Soluble
189 G H 0.0298 Aggregation-prone
190 L H -0.1661 Soluble
191 Y H 0.0000 Buried
192 S H 0.0000 Buried
193 L H 0.0000 Buried
194 S H 0.0000 Buried
195 S H 0.0000 Buried
196 V H 0.0000 Buried
197 V H 0.0000 Buried
198 T H -0.1393 Soluble
199 V H 0.0000 Buried
200 P H -0.5434 Soluble
201 S H -0.6267 Soluble
202 S H -0.6530 Soluble
203 S H -0.6811 Soluble
204 L H 0.0000 Buried
205 G H -1.0799 Soluble
206 T H -0.7530 Soluble
207 Q H -0.9844 Soluble
208 T H -1.0241 Soluble
209 Y H 0.0000 Buried
210 I H -0.7374 Soluble
211 C H 0.0000 Buried
212 N H 0.0000 Buried
213 V H 0.0000 Buried
214 N H -1.9020 Soluble
215 H H 0.0000 Buried
216 K H -2.7655 Soluble
217 P H -1.8166 Soluble
218 S H -1.8140 Soluble
219 N H -2.5918 Soluble
220 T H -2.0974 Soluble
221 K H -2.5615 Soluble
222 V H -1.2764 Soluble
223 D H -1.9389 Soluble
224 K H -1.4246 Soluble
225 K H -1.9713 Soluble
226 V H 0.0000 Buried
227 E H -1.2993 Soluble
228 P H -1.0878 Soluble
229 K H -1.8530 Soluble
230 S H -1.2701 Soluble
231 C H -0.5131 Soluble
1 Q L -1.1801 Soluble
2 I L 0.0000 Buried
3 V L 0.9833 Aggregation-prone
4 L L 0.0000 Buried
5 S L -0.6976 Soluble
6 Q L -0.6556 Soluble
7 S L -0.5997 Soluble
8 P L -0.0353 Soluble
9 A L 0.0403 Aggregation-prone
10 I L 0.5679 Aggregation-prone
11 L L 0.1300 Aggregation-prone
12 S L -0.5891 Soluble
13 A L 0.0000 Buried
14 S L -1.7530 Soluble
15 P L -2.1651 Soluble
16 G L -2.3681 Soluble
17 E L -3.0502 Soluble
18 K L -3.1136 Soluble
19 V L 0.0000 Buried
20 T L -0.5837 Soluble
21 M L 0.0000 Buried
22 T L -0.7056 Soluble
23 C L 0.0000 Buried
24 R L -1.8992 Soluble
25 A L 0.0000 Buried
26 S L -0.3805 Soluble
27 S L -0.5105 Soluble
28 S L -0.6988 Soluble
29 V L 0.0000 Buried
37 S L -0.1836 Soluble
38 Y L 0.1750 Aggregation-prone
39 I L 0.0000 Buried
40 H L 0.0000 Buried
41 W L 0.0000 Buried
42 F L 0.0000 Buried
43 Q L 0.0000 Buried
44 Q L 0.0000 Buried
45 K L -1.5065 Soluble
46 P L -1.1415 Soluble
47 G L -0.8036 Soluble
48 S L -0.8227 Soluble
49 S L -0.5920 Soluble
50 P L 0.0000 Buried
51 K L -1.2557 Soluble
52 P L -0.5869 Soluble
53 W L 0.0000 Buried
54 I L 0.0000 Buried
55 Y L 0.0438 Aggregation-prone
56 A L 0.0000 Buried
57 T L -0.2901 Soluble
65 S L -0.4518 Soluble
66 N L -0.6892 Soluble
67 L L 0.1458 Aggregation-prone
68 A L 0.0000 Buried
69 S L -0.4962 Soluble
70 G L -0.2753 Soluble
71 V L 0.0000 Buried
72 P L 0.5748 Aggregation-prone
74 V L 1.5299 Aggregation-prone
75 R L -0.3176 Soluble
76 F L 0.0000 Buried
77 S L -0.0214 Soluble
78 G L 0.0000 Buried
79 S L -0.5297 Soluble
80 G L -0.7042 Soluble
83 S L -0.6764 Soluble
84 G L -0.6973 Soluble
85 T L -0.9840 Soluble
86 S L -1.1176 Soluble
87 Y L 0.0000 Buried
88 S L -0.6004 Soluble
89 L L 0.0000 Buried
90 T L -0.8114 Soluble
91 I L 0.0000 Buried
92 S L -2.0459 Soluble
93 R L -3.4975 Soluble
94 V L 0.0000 Buried
95 E L -2.7481 Soluble
96 A L -2.1372 Soluble
97 E L -2.3908 Soluble
98 D L 0.0000 Buried
99 A L -1.1807 Soluble
100 A L 0.0000 Buried
101 T L 0.0000 Buried
102 Y L 0.0000 Buried
103 Y L 0.0000 Buried
104 C L 0.0000 Buried
105 Q L 0.0000 Buried
106 Q L 0.0000 Buried
107 W L -0.1575 Soluble
108 T L -0.4075 Soluble
109 S L -1.0532 Soluble
114 N L -1.7235 Soluble
115 P L 0.0000 Buried
116 P L 0.0000 Buried
117 T L -0.1909 Soluble
118 F L 0.0000 Buried
119 G L 0.0000 Buried
120 G L -0.9044 Soluble
121 G L -0.5236 Soluble
122 T L 0.0000 Buried
123 K L -0.8499 Soluble
124 L L 0.0000 Buried
125 E L 0.0000 Buried
126 I L 0.0000 Buried
127 K L -1.2601 Soluble
128 R L -0.6575 Soluble
129 T L 0.2784 Aggregation-prone
130 V L 0.9999 Aggregation-prone
131 A L 0.4414 Aggregation-prone
132 A L 0.0717 Aggregation-prone
133 P L 0.0000 Buried
134 S L -0.2912 Soluble
135 V L 0.0000 Buried
136 F L 0.0000 Buried
137 I L 0.0000 Buried
138 F L 0.0000 Buried
139 P L 0.0000 Buried
140 P L 0.0000 Buried
141 S L 0.0000 Buried
142 D L -2.7130 Soluble
143 E L -2.5480 Soluble
144 Q L 0.0000 Buried
145 L L -2.2382 Soluble
146 K L -2.8040 Soluble
147 S L -1.7621 Soluble
148 G L -1.5345 Soluble
149 T L -1.3176 Soluble
150 A L 0.0000 Buried
151 S L 0.0000 Buried
152 V L 0.0000 Buried
153 V L 0.0000 Buried
154 C L 0.0000 Buried
155 L L 0.0000 Buried
156 L L 0.0000 Buried
157 N L 0.0000 Buried
158 N L -0.7064 Soluble
159 F L 0.0000 Buried
160 Y L 0.0000 Buried
161 P L -0.9733 Soluble
162 R L -1.7478 Soluble
163 E L -2.0423 Soluble
164 A L -1.6706 Soluble
165 K L -1.9019 Soluble
166 V L 0.0000 Buried
167 Q L -0.6095 Soluble
168 W L 0.0000 Buried
169 K L -0.6885 Soluble
170 V L 0.0000 Buried
171 D L -1.7768 Soluble
172 N L -1.5521 Soluble
173 A L -0.4449 Soluble
174 L L 0.4426 Aggregation-prone
175 Q L -0.2714 Soluble
176 S L -0.5486 Soluble
177 G L -0.9445 Soluble
178 N L -0.8842 Soluble
179 S L -1.0668 Soluble
180 Q L -1.2125 Soluble
181 E L -1.5029 Soluble
182 S L -0.5873 Soluble
183 V L -0.2675 Soluble
184 T L -0.8753 Soluble
185 E L -2.1422 Soluble
186 Q L -1.9127 Soluble
187 D L -2.1620 Soluble
188 S L -2.0920 Soluble
189 K L -2.3353 Soluble
190 D L -1.8719 Soluble
191 S L -1.8925 Soluble
192 T L 0.0000 Buried
193 Y L 0.0000 Buried
194 S L 0.0000 Buried
195 L L 0.0000 Buried
196 S L 0.0000 Buried
197 S L 0.0000 Buried
198 T L -0.5517 Soluble
199 L L 0.0000 Buried
200 T L -0.4878 Soluble
201 L L -0.7626 Soluble
202 S L -1.3693 Soluble
203 K L -2.2797 Soluble
204 A L -2.0551 Soluble
205 D L -2.7594 Soluble
206 Y L 0.0000 Buried
207 E L -3.2239 Soluble
208 K L -3.4609 Soluble
209 H L -2.8607 Soluble
210 K L -2.6835 Soluble
211 V L -1.2307 Soluble
212 Y L 0.0000 Buried
213 A L -0.5520 Soluble
214 C L 0.0000 Buried
215 E L -0.6616 Soluble
216 V L 0.0000 Buried
217 T L -0.9389 Soluble
218 H L 0.0000 Buried
219 Q L -1.2327 Soluble
220 G L -0.2637 Soluble
221 L L -0.1098 Soluble
222 S L -0.3921 Soluble
223 S L -0.3626 Soluble
224 P L -0.4551 Soluble
225 V L 0.1709 Aggregation-prone
226 T L -0.2475 Soluble
227 K L -0.3865 Soluble
228 S L -0.4413 Soluble
229 F L 0.0000 Buried
230 N L -1.4848 Soluble
231 R L -1.8734 Soluble
232 G L -1.4435 Soluble
233 E L -1.5429 Soluble
234 C L -0.3535 Soluble

3D Structure — colored by A4D score

Sequence - click residue to focus in viewer  |  colored by A4D score
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Color Legend (B-factor = A4D Score)
Score > 1.5 — highly aggregation-prone
Score 0.5–1.5 — aggregation-prone
Score ≈ 0 — buried
Score −1 to −0.5 — soluble
Score < −2.5 — highly soluble
pH Structure
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A4D Score Threshold
Highlight residues > threshold in the sequence panel
CDR Regions
HCDR1
HCDR2
HCDR3
LCDR1
LCDR2
LCDR3
Display Options

pH-Dependent Aggregation Profiles

A4D scores calculated across 11 pH conditions (4.0–9.0, step 0.5). Click a row to view the structure at that pH. The input structure is globular — max score is recommended for pH analysis.

pH Avg A4D Score Max A4D Score Downloads
4.0 -0.6492 2.623 CSV PDB
4.5 -0.6818 2.6113 CSV PDB
5.0 -0.7183 2.5986 CSV PDB
5.5 -0.7493 2.5856 CSV PDB
6.0 -0.7642 2.5725 CSV PDB
6.5 -0.7556 2.5594 CSV PDB
7.0 -0.7253 2.5463 CSV PDB
7.5 -0.6818 2.5334 CSV PDB
8.0 -0.6314 2.521 CSV PDB
8.5 -0.5765 2.5095 CSV PDB
9.0 -0.5178 2.4974 CSV PDB
Average A4D Score vs pH
Max A4D Score vs pH