Project name: 5B5 MUTANT ANTIBODY 10

Status: done

Started: 2026-03-17 05:35:02
Chain sequence(s) A: DIVMTQTPLSLPVTPGEPASISCRSSQSLVHSNGNTYLEWYLQKPGQSPQLLIYKVSYRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCFQGSHVPFTFGSGTKLEIKGGGGSGGGGSGGGGSVQLVQSGAEVKKPGASVKVSCKASGYTFTDYIMLWVRQAPGQGLEWMGNIDPYYGSTGYALKFKGRVTMTRDTSTSTVYMELSSLRSEDTAVYYCARDGNYGSDYWGQGTTVTVSS
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                                                         (00:00:00)
[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.  (00:00:07)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:07)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9bdedf8ebd907a2/tmp/folded.pdb                (00:03:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:47)
Show buried residues
Minimal score value
-3.5464
Maximal score value
1.7032
Average score
-0.6253
Total score value
-151.9364
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 -1.0157
2 I A 0.0000
3 V A 0.7689
4 M A 0.0000
5 T A -0.2889
6 Q A 0.0000
7 T A 0.0172
8 P A 0.3483
9 L A 1.0729
10 S A -0.1021
11 L A -0.4258
12 P A -1.2762
13 V A 0.0000
14 T A -1.8981
15 P A -2.2768
16 G A -2.2503
17 E A -2.8851
18 P A -2.4855
19 A A 0.0000
20 S A -0.9090
21 I A 0.0000
22 S A -0.9376
23 C A 0.0000
24 R A -2.3080
25 S A 0.0000
26 S A -1.0022
27 Q A -1.5574
28 S A -0.9382
29 L A 0.0000
30 V A 0.1376
31 H A -0.6731
32 S A -0.9681
33 N A -1.6556
34 G A -1.1173
35 N A -0.9085
36 T A -0.3689
37 Y A -0.0092
38 L A 0.0000
39 E A -0.0979
40 W A 0.0000
41 Y A 0.0000
42 L A 0.0000
43 Q A 0.0000
44 K A -1.5270
45 P A -1.1288
46 G A -1.4535
47 Q A -1.9769
48 S A -1.1837
49 P A 0.0000
50 Q A -1.0498
51 L A 0.0000
52 L A 0.0000
53 I A 0.0000
54 Y A -0.0143
55 K A -0.3736
56 V A 0.0000
57 S A -0.1954
58 Y A 0.5786
59 R A -0.9676
60 A A -0.5308
61 S A -0.4904
62 G A -1.1170
63 V A 0.0000
64 P A -1.4012
65 D A -2.4632
66 R A -2.2284
67 F A 0.0000
68 S A -1.3558
69 G A -0.8293
70 S A -0.8753
71 G A -1.1368
72 S A -0.8288
73 G A -0.7949
74 T A -1.5264
75 D A -2.1776
76 F A 0.0000
77 T A -1.2395
78 L A 0.0000
79 K A -2.2408
80 I A 0.0000
81 S A -2.5388
82 R A -3.5464
83 V A 0.0000
84 E A -2.6234
85 A A -1.7257
86 E A -2.2429
87 D A 0.0000
88 V A -1.0983
89 G A 0.0000
90 V A -0.2373
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 0.2743
97 S A 0.0000
98 H A 0.2478
99 V A 1.5421
100 P A 0.7286
101 F A 0.7506
102 T A 0.4114
103 F A 0.3446
104 G A 0.0000
105 S A -0.0689
106 G A 0.0000
107 T A 0.0000
108 K A -1.0611
109 L A 0.0000
110 E A -1.7818
111 I A -1.8323
112 K A -2.3910
113 G A -1.7818
114 G A -1.6583
115 G A -1.3147
116 G A -1.6191
117 S A -1.2073
118 G A -1.5812
119 G A -1.5955
120 G A -1.7210
121 G A -1.6434
122 S A -1.0769
123 G A -1.2889
124 G A -1.2434
125 G A -1.1724
126 G A -1.0144
127 S A -0.8335
128 V A -0.5354
129 Q A -1.0130
130 L A 0.0000
131 V A 0.2612
132 Q A 0.0000
133 S A -0.5805
134 G A -0.6418
135 A A -0.1015
136 E A -0.2014
137 V A 0.8520
138 K A -0.9339
139 K A -2.1658
140 P A -2.2788
141 G A -1.6074
142 A A -1.2485
143 S A -1.3222
144 V A 0.0000
145 K A -1.8169
146 V A 0.0000
147 S A -0.5900
148 C A 0.0000
149 K A -0.8751
150 A A 0.0000
151 S A -0.5597
152 G A -0.6719
153 Y A -0.4462
154 T A -0.5739
155 F A 0.0000
156 T A -0.1299
157 D A -1.4162
158 Y A -0.6645
159 I A 0.1274
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 -0.5795
166 A A -1.0129
167 P A -1.0285
168 G A -1.2119
169 Q A -1.6800
170 G A -0.9500
171 L A 0.0000
172 E A -0.5104
173 W A 0.0000
174 M A 0.0000
175 G A 0.0000
176 N A -0.2968
177 I A 0.0000
178 D A 0.1643
179 P A 0.0000
180 Y A 1.4046
181 Y A 1.7032
182 G A 0.4173
183 S A 0.1833
184 T A -0.1132
185 G A -0.0062
186 Y A -0.0839
187 A A 0.0000
188 L A 0.0472
189 K A -1.5423
190 F A 0.0000
191 K A -1.9684
192 G A -1.5211
193 R A -1.4450
194 V A 0.0000
195 T A -0.8823
196 M A 0.0000
197 T A -0.6339
198 R A -0.8729
199 D A -1.2083
200 T A -0.5053
201 S A -0.5568
202 T A -0.6531
203 S A -0.7267
204 T A 0.0000
205 V A 0.0000
206 Y A -0.7502
207 M A 0.0000
208 E A -1.3970
209 L A 0.0000
210 S A -1.1406
211 S A -1.2690
212 L A 0.0000
213 R A -3.1371
214 S A -2.4147
215 E A -2.5897
216 D A 0.0000
217 T A -0.8514
218 A A 0.0000
219 V A 0.2080
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 -1.0815
226 G A -0.9487
227 N A -1.0938
228 Y A -0.0936
229 G A -0.4104
230 S A 0.0000
231 D A -0.5319
232 Y A -0.3975
233 W A -0.3998
234 G A 0.0000
235 Q A -1.2590
236 G A -0.5580
237 T A 0.0000
238 T A -0.0033
239 V A 0.0000
240 T A -0.3439
241 V A 0.0000
242 S A -1.1001
243 S A -1.0307
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 -0.5628 2.02 View CSV PDB
4.5 -0.5997 1.9301 View CSV PDB
5.0 -0.6432 1.8216 View CSV PDB
5.5 -0.6845 1.7301 View CSV PDB
6.0 -0.7143 1.7109 View CSV PDB
6.5 -0.7266 1.6918 View CSV PDB
7.0 -0.722 1.673 View CSV PDB
7.5 -0.7057 1.6554 View CSV PDB
8.0 -0.6826 1.6403 View CSV PDB
8.5 -0.6541 1.629 View CSV PDB
9.0 -0.6202 1.619 View CSV PDB