Project name: 5B5 MUTANT ANTIBODY 12

Status: done

Started: 2026-03-17 05:36:23
Chain sequence(s) A: DIVMTQTPLSLPVTPGEPASISCRSSQSIVHSNGNTYLEWYLQKPGQSPQLLIYKLSYRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCFQGSHVPFTFGSGTKLEIKGGGGSGGGGSGGGGSVQLVQSGAEVKKPGASVKVSCKASGYTFTDYIMLWVRQAPGQGLEWMGNIDPYYGSTGYALKFKGRVTMTRDTSTSTVYMELSSLRSEDTAVYYCARDGNYGSDYWGQGTTVTVSS
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]                                                (00:00:01)
[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 A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:02)
[INFO]       PDB:      AlphaCutter did not cut any residues. The original structure will be used   
                       for analysis.                                                               (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:14)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:14)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1a620cd1892787e/tmp/folded.pdb                (00:02:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:30)
Show buried residues
Minimal score value
-3.1379
Maximal score value
1.6983
Average score
-0.6067
Total score value
-147.418
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 -0.9686
2 I A 0.0000
3 V A 0.9740
4 M A 0.0000
5 T A 0.0339
6 Q A 0.0000
7 T A 0.1087
8 P A 0.3959
9 L A 1.1208
10 S A -0.0776
11 L A -0.4325
12 P A -1.3210
13 V A 0.0000
14 T A -1.5933
15 P A -1.8307
16 G A -1.6932
17 E A -1.9958
18 P A -2.0550
19 A A 0.0000
20 S A -0.8730
21 I A 0.0000
22 S A -0.7593
23 C A 0.0000
24 R A -1.4862
25 S A 0.0000
26 S A -0.7260
27 Q A -1.1949
28 S A -0.8086
29 I A 0.0000
30 V A 0.0386
31 H A -0.7315
32 S A -1.0012
33 N A -1.6770
34 G A -1.1602
35 N A -0.9051
36 T A -0.3497
37 Y A 0.0011
38 L A 0.0000
39 E A -0.0421
40 W A 0.0000
41 Y A 0.0000
42 L A 0.0000
43 Q A -0.8383
44 K A -1.5516
45 P A -1.1264
46 G A -1.4435
47 Q A -2.0322
48 S A -1.2086
49 P A 0.0000
50 Q A -0.9645
51 L A 0.0000
52 L A 0.0000
53 I A 0.0000
54 Y A 0.0663
55 K A -0.1982
56 L A -0.1810
57 S A -0.0790
58 Y A 0.5963
59 R A -1.0482
60 A A 0.0000
61 S A -0.5604
62 G A -1.0871
63 V A 0.0000
64 P A -1.4215
65 D A -2.3233
66 R A -2.3468
67 F A 0.0000
68 S A -1.3631
69 G A -0.7644
70 S A -0.8863
71 G A -1.1769
72 S A -0.9179
73 G A -0.8526
74 T A -1.4978
75 D A -2.4698
76 F A 0.0000
77 T A -1.1781
78 L A 0.0000
79 K A -2.1620
80 I A 0.0000
81 S A -2.3533
82 R A -2.9883
83 V A 0.0000
84 E A -2.1904
85 A A -1.6048
86 E A -2.3012
87 D A 0.0000
88 V A -1.1932
89 G A 0.0000
90 V A -0.2745
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 0.4010
97 S A 0.0000
98 H A 0.4194
99 V A 1.5694
100 P A 0.7292
101 F A 0.7668
102 T A 0.4239
103 F A 0.3499
104 G A 0.0000
105 S A -0.0584
106 G A 0.0000
107 T A 0.0000
108 K A -1.0046
109 L A 0.0000
110 E A -1.9364
111 I A -1.8721
112 K A -2.4150
113 G A -1.7576
114 G A -1.6362
115 G A -1.4333
116 G A -1.7013
117 S A -1.2387
118 G A -1.7455
119 G A -1.6479
120 G A -1.7246
121 G A -1.6884
122 S A -1.0651
123 G A -1.3310
124 G A -1.3223
125 G A -1.1688
126 G A -1.0216
127 S A -0.9162
128 V A 0.0000
129 Q A -1.3599
130 L A 0.0000
131 V A 0.2261
132 Q A 0.0000
133 S A -0.5593
134 G A -0.6185
135 A A -0.0590
136 E A -0.1334
137 V A 0.8910
138 K A -0.9550
139 K A -2.1873
140 P A -2.2811
141 G A -1.6081
142 A A -1.2561
143 S A -1.3068
144 V A 0.0000
145 K A -1.7521
146 V A 0.0000
147 S A -0.5723
148 C A 0.0000
149 K A -0.9273
150 A A 0.0000
151 S A -0.7368
152 G A -0.8221
153 Y A -0.5437
154 T A -0.4634
155 F A 0.0000
156 T A -0.1082
157 D A -1.4058
158 Y A -0.6669
159 I A 0.1013
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 -0.5799
166 A A -1.0105
167 P A -1.0211
168 G A -1.2131
169 Q A -1.6818
170 G A -0.9578
171 L A 0.0000
172 E A -0.5180
173 W A 0.0000
174 M A 0.0000
175 G A 0.0000
176 N A -0.3313
177 I A 0.0000
178 D A 0.1377
179 P A 0.0000
180 Y A 1.3905
181 Y A 1.6983
182 G A 0.4061
183 S A 0.1589
184 T A -0.1396
185 G A -0.0388
186 Y A -0.1147
187 A A 0.0000
188 L A 0.0425
189 K A -1.5400
190 F A 0.0000
191 K A -1.9648
192 G A -1.5140
193 R A -1.4315
194 V A 0.0000
195 T A -0.8818
196 M A 0.0000
197 T A -0.6242
198 R A -0.8425
199 D A -1.1817
200 T A -0.4900
201 S A -0.5468
202 T A -0.6520
203 S A -0.7326
204 T A 0.0000
205 V A 0.0000
206 Y A -0.7368
207 M A 0.0000
208 E A -1.3896
209 L A 0.0000
210 S A -1.1245
211 S A -1.2577
212 L A 0.0000
213 R A -3.1379
214 S A -2.4157
215 E A -2.5731
216 D A 0.0000
217 T A -0.9145
218 A A 0.0000
219 V A 0.2123
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 -1.1525
226 G A -0.9888
227 N A -1.0821
228 Y A -0.0661
229 G A -0.4214
230 S A 0.0000
231 D A -0.6713
232 Y A -0.6539
233 W A -0.5352
234 G A 0.0000
235 Q A -1.2751
236 G A -0.5391
237 T A 0.0000
238 T A 0.0143
239 V A 0.0000
240 T A -0.3348
241 V A 0.0000
242 S A -0.9279
243 S A -1.2099
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 -0.5259 2.1138 View CSV PDB
4.5 -0.5609 2.0776 View CSV PDB
5.0 -0.6017 2.02 View CSV PDB
5.5 -0.6401 1.9339 View CSV PDB
6.0 -0.6677 1.8258 View CSV PDB
6.5 -0.679 1.7068 View CSV PDB
7.0 -0.6744 1.6617 View CSV PDB
7.5 -0.6595 1.6426 View CSV PDB
8.0 -0.6385 1.6258 View CSV PDB
8.5 -0.6128 1.6129 View CSV PDB
9.0 -0.582 1.6025 View CSV PDB