Project name: 5B5 MTANTT ANTIBODY 4

Status: done

Started: 2026-03-17 05:31:04
Chain sequence(s) A: DIVMTQTPLSLSVTPGQPASISCRSSQSLVHSNGNTYLEWYLQKPGQPPQLLIYKLSYRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCFQGSQVPFTFGSGTKLEIKGGGGSGGGGSGGGGSVQLVQSGAEVKKPGASVKVSCKASGYTFTDYIMLWVRQAPGQGLEWMGNIDPYYGSTGYALKFKGRVTMTRDTSTSTVYMELSSLRSEDTAVYYCARDGNYGSDYWGQGTTVTVSS
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage Used: no changes made
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 A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:01)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:06)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:06)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:06)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/274a83034b92216/tmp/folded.pdb                (00:02:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:34)
Show buried residues
Minimal score value
-3.1244
Maximal score value
1.7308
Average score
-0.6022
Total score value
-146.3375
Download the table (csv)

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 -1.1078
2 I A 0.0000
3 V A 0.7873
4 M A 0.0000
5 T A -0.2097
6 Q A 0.0000
7 T A 0.0593
8 P A 0.4426
9 L A 1.2663
10 S A 0.1713
11 L A -0.3233
12 S A -1.1128
13 V A 0.0000
14 T A -1.5397
15 P A -1.6102
16 G A -1.5036
17 Q A -1.7404
18 P A -1.8961
19 A A 0.0000
20 S A -0.8491
21 I A 0.0000
22 S A -0.8149
23 C A 0.0000
24 R A -2.0710
25 S A 0.0000
26 S A -0.9685
27 Q A -1.4582
28 S A -0.7927
29 L A 0.0000
30 V A 0.5187
31 H A -0.5436
32 S A -0.8533
33 N A -1.5655
34 G A -0.9691
35 N A -0.6912
36 T A -0.1150
37 Y A 0.0573
38 L A 0.0000
39 E A -0.0715
40 W A 0.0000
41 Y A 0.0000
42 L A 0.0000
43 Q A 0.0000
44 K A -1.7006
45 P A -1.0958
46 G A -1.4359
47 Q A -2.0221
48 P A -1.2443
49 P A 0.0000
50 Q A -1.0581
51 L A 0.0000
52 L A 0.0000
53 I A 0.0000
54 Y A -0.0203
55 K A -0.2563
56 L A -0.2169
57 S A -0.0734
58 Y A 0.5658
59 R A -1.0356
60 A A 0.0000
61 S A -0.5390
62 G A -1.1287
63 V A 0.0000
64 P A -1.4686
65 D A -2.5204
66 R A -2.2093
67 F A 0.0000
68 S A -1.2867
69 G A 0.0000
70 S A -0.7829
71 G A -1.0759
72 S A -0.6851
73 G A -0.6058
74 T A -1.3602
75 D A -1.9841
76 F A 0.0000
77 T A -1.1138
78 L A 0.0000
79 K A -2.0827
80 I A 0.0000
81 S A -2.2787
82 R A -3.0343
83 V A 0.0000
84 E A -2.0326
85 A A -1.8579
86 E A -2.4436
87 D A 0.0000
88 V A -0.9799
89 G A 0.0000
90 V A -0.0516
91 Y A 0.0000
92 Y A 0.0000
93 C A 0.0000
94 F A 0.0000
95 Q A 0.0000
96 G A 0.0873
97 S A 0.0000
98 Q A -0.2627
99 V A 1.1940
100 P A 0.5167
101 F A 0.5647
102 T A 0.3169
103 F A 0.3346
104 G A 0.0000
105 S A -0.0215
106 G A 0.0000
107 T A 0.0000
108 K A -0.4070
109 L A 0.0000
110 E A -1.6423
111 I A -1.8351
112 K A -2.3980
113 G A -1.8056
114 G A -1.7016
115 G A -1.3473
116 G A -1.7061
117 S A -1.2969
118 G A -1.6625
119 G A -1.5803
120 G A -1.6742
121 G A -1.5300
122 S A -1.0980
123 G A -1.2801
124 G A -1.2389
125 G A -1.2370
126 G A -1.1028
127 S A -0.9280
128 V A -0.8535
129 Q A -1.3965
130 L A 0.0000
131 V A -0.0364
132 Q A 0.0000
133 S A -0.6863
134 G A -0.7114
135 A A -0.2086
136 E A -0.4404
137 V A 0.7162
138 K A -1.0512
139 K A -2.1813
140 P A -2.2600
141 G A -1.5717
142 A A -1.2341
143 S A -1.3045
144 V A 0.0000
145 K A -1.8871
146 V A 0.0000
147 S A -0.6705
148 C A 0.0000
149 K A -1.1989
150 A A 0.0000
151 S A -0.7900
152 G A -0.7891
153 Y A -0.5071
154 T A -0.5909
155 F A 0.0000
156 T A -0.1089
157 D A -1.4035
158 Y A -0.6270
159 I A 0.1373
160 M A 0.0000
161 L A 0.0000
162 W A 0.0000
163 V A 0.0000
164 R A 0.0000
165 Q A -0.5932
166 A A -1.0169
167 P A -1.0228
168 G A -1.2154
169 Q A -1.6880
170 G A -0.9664
171 L A 0.0000
172 E A -0.5428
173 W A 0.0000
174 M A 0.0000
175 G A 0.0000
176 N A -0.1019
177 I A 0.0000
178 D A 0.1865
179 P A 0.0000
180 Y A 1.4309
181 Y A 1.7308
182 G A 0.4806
183 S A 0.2288
184 T A -0.1160
185 G A 0.0443
186 Y A -0.0224
187 A A 0.0000
188 L A 0.0684
189 K A -1.5319
190 F A 0.0000
191 K A -1.9438
192 G A -1.4834
193 R A -1.3703
194 V A 0.0000
195 T A -0.8636
196 M A 0.0000
197 T A -0.6202
198 R A -0.8639
199 D A -1.2377
200 T A -0.5290
201 S A -0.5692
202 T A -0.7115
203 S A -0.8184
204 T A 0.0000
205 V A 0.0000
206 Y A -0.7773
207 M A 0.0000
208 E A -1.3901
209 L A 0.0000
210 S A -1.0804
211 S A -1.1680
212 L A 0.0000
213 R A -3.1244
214 S A -2.4185
215 E A -2.5923
216 D A 0.0000
217 T A -0.8511
218 A A 0.0000
219 V A 0.2020
220 Y A 0.0000
221 Y A 0.0000
222 C A 0.0000
223 A A 0.0000
224 R A 0.0000
225 D A -1.1614
226 G A -1.0656
227 N A -1.2223
228 Y A -0.3417
229 G A -0.5565
230 S A 0.0000
231 D A -0.6314
232 Y A -0.4441
233 W A -0.4790
234 G A 0.0000
235 Q A -1.3219
236 G A -0.6273
237 T A 0.0000
238 T A -0.0581
239 V A 0.0000
240 T A -0.4120
241 V A 0.0000
242 S A -1.1050
243 S A -1.0359
Download PDB file
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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 -0.574 2.0195 View CSV PDB
4.5 -0.6044 1.9478 View CSV PDB
5.0 -0.6406 1.8508 View CSV PDB
5.5 -0.6749 1.7401 View CSV PDB
6.0 -0.6993 1.6295 View CSV PDB
6.5 -0.7086 1.6112 View CSV PDB
7.0 -0.7027 1.593 View CSV PDB
7.5 -0.6862 1.5752 View CSV PDB
8.0 -0.6636 1.5585 View CSV PDB
8.5 -0.6365 1.612 View CSV PDB
9.0 -0.605 1.7099 View CSV PDB