Project name: 57 01 48 01 ANTIBODY

Status: done

Started: 2026-03-17 07:28:46
Chain sequence(s) A: NFMLTQPHSVSESPGKTVTISCKRSTGNIGSNYVNWYQQRPGSSPTTVIYRDDGRPDGVPDRFSGSIDSSSNSASLTISGLKTEDEADYYCHSHSGGINVFGGGTKLTVLGGGGSGGGGSGGGGSEVQLVESGGGLVQPGGSLRLSCAASGFTFSNYLMAWVRQAPGKGLEWVSTISSSGSRIYYPDSVKGRFTISRDNAKNSLYLQMNSLRAEDTAVYYCARHLRDGGFDYWGQGTLVTVSS
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)                                                   (00:00:01)
[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                                                         (00:00:01)
[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                                          (00:01:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d6358ec09531215/tmp/folded.pdb                (00:01:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:18)
Show buried residues
Minimal score value
-2.5757
Maximal score value
1.5068
Average score
-0.7073
Total score value
-171.8662
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 N A -1.0684
2 F A 0.0000
3 M A 0.3873
4 L A 0.0000
5 T A -0.7777
6 Q A -1.2022
7 P A -1.1822
8 H A -1.6472
9 S A -1.3144
10 V A -0.7065
11 S A -0.5471
12 E A -1.0489
13 S A -0.8801
14 P A -1.3272
15 G A -1.5403
16 K A -1.9903
17 T A -1.1086
18 V A 0.0000
19 T A -0.1179
20 I A 0.0000
21 S A -0.7687
22 C A 0.0000
23 K A -2.0705
24 R A 0.0000
25 S A -0.8073
26 T A -0.9557
27 G A -1.3794
28 N A -2.2134
29 I A 0.0000
30 G A -1.1411
31 S A -0.9186
32 N A -0.8153
33 Y A -0.3758
34 V A 0.0000
35 N A 0.0000
36 W A 0.0000
37 Y A 0.0000
38 Q A 0.0000
39 Q A 0.0000
40 R A -1.8184
41 P A -1.1142
42 G A -1.0002
43 S A -0.9507
44 S A -0.6881
45 P A 0.0000
46 T A -0.1470
47 T A 0.0000
48 V A 0.0000
49 I A 0.0000
50 Y A -0.9864
51 R A -1.6397
52 D A -1.5391
53 D A -2.3578
54 G A -1.8929
55 R A -2.2776
56 P A -1.4397
57 D A -2.2179
58 G A -1.6285
59 V A -1.3559
60 P A -1.5526
61 D A -2.2183
62 R A -1.3929
63 F A 0.0000
64 S A -1.4255
65 G A -1.2429
66 S A -1.0124
67 I A -0.5967
68 D A -1.5721
69 S A -1.4455
70 S A -0.9081
71 S A -1.2029
72 N A -1.7192
73 S A 0.0000
74 A A 0.0000
75 S A -0.7620
76 L A 0.0000
77 T A -0.2635
78 I A 0.0000
79 S A -1.1931
80 G A -1.3396
81 L A 0.0000
82 K A -1.8507
83 T A -1.7983
84 E A -2.5757
85 D A 0.0000
86 E A -2.1547
87 A A 0.0000
88 D A -1.5948
89 Y A 0.0000
90 Y A 0.0000
91 C A 0.0000
92 H A 0.0000
93 S A 0.0000
94 H A -0.1114
95 S A -0.3988
96 G A -0.4432
97 G A 0.0000
98 I A 0.4855
99 N A 0.0000
100 V A 0.2883
101 F A 0.1470
102 G A 0.0000
103 G A -1.1397
104 G A -1.3018
105 T A 0.0000
106 K A -2.3308
107 L A 0.0000
108 T A -0.7836
109 V A 0.0000
110 L A 0.1324
111 G A -0.3840
112 G A -0.9830
113 G A -0.8790
114 G A -1.4323
115 S A -1.2806
116 G A -1.4584
117 G A -1.5145
118 G A -1.3447
119 G A -1.1682
120 S A -1.0347
121 G A -1.2877
122 G A -1.3463
123 G A -1.3488
124 G A -1.3753
125 S A -1.3570
126 E A -1.9065
127 V A -1.1040
128 Q A -1.1606
129 L A 0.0000
130 V A 0.7839
131 E A 0.0000
132 S A -0.2550
133 G A -0.7990
134 G A 0.0970
135 G A 0.6002
136 L A 1.3206
137 V A 0.0000
138 Q A -1.4264
139 P A -1.6375
140 G A -1.4679
141 G A -1.0188
142 S A -1.3009
143 L A -0.9458
144 R A -2.1292
145 L A 0.0000
146 S A -0.4070
147 C A 0.0000
148 A A -0.1700
149 A A 0.0000
150 S A -0.9810
151 G A -1.1243
152 F A -0.5557
153 T A -0.4677
154 F A 0.0000
155 S A -1.0095
156 N A -1.1309
157 Y A -0.3493
158 L A -0.0606
159 M A 0.0000
160 A A 0.0000
161 W A 0.0000
162 V A 0.0000
163 R A 0.0000
164 Q A -0.6073
165 A A -1.0418
166 P A -0.8217
167 G A -1.4449
168 K A -2.2596
169 G A -1.4399
170 L A 0.0000
171 E A -0.9489
172 W A 0.0000
173 V A 0.0000
174 S A 0.0000
175 T A 0.0000
176 I A 0.0000
177 S A -0.4165
178 S A -0.7360
179 S A -0.9605
180 G A -0.7848
181 S A -0.9657
182 R A -1.2439
183 I A 0.6982
184 Y A 0.3536
185 Y A -0.3226
186 P A -1.1891
187 D A -2.4691
188 S A -1.6806
189 V A 0.0000
190 K A -2.5701
191 G A -1.7670
192 R A -1.5211
193 F A 0.0000
194 T A -0.6406
195 I A 0.0000
196 S A -0.1904
197 R A -0.9623
198 D A -1.4243
199 N A -1.6619
200 A A -1.3005
201 K A -2.2595
202 N A -1.6894
203 S A 0.0000
204 L A 0.0000
205 Y A -0.5301
206 L A 0.0000
207 Q A -1.2297
208 M A 0.0000
209 N A -1.5670
210 S A -1.3230
211 L A 0.0000
212 R A -2.2645
213 A A -1.7139
214 E A -2.2128
215 D A 0.0000
216 T A -0.3789
217 A A 0.0000
218 V A 0.8112
219 Y A 0.0000
220 Y A 0.0000
221 C A 0.0000
222 A A 0.0000
223 R A 0.0000
224 H A 0.0000
225 L A -0.8320
226 R A -2.1453
227 D A -1.8878
228 G A 0.0000
229 G A 0.0000
230 F A 0.0000
231 D A 0.0264
232 Y A 0.1873
233 W A 0.0000
234 G A 0.0000
235 Q A -0.8921
236 G A 0.0000
237 T A 0.5662
238 L A 1.5068
239 V A 0.0000
240 T A 0.3003
241 V A 0.0000
242 S A -0.7840
243 S A -0.5855
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 -0.666 2.1866 View CSV PDB
4.5 -0.7062 2.1866 View CSV PDB
5.0 -0.7501 2.1866 View CSV PDB
5.5 -0.7912 2.1866 View CSV PDB
6.0 -0.8225 2.1866 View CSV PDB
6.5 -0.8391 2.1866 View CSV PDB
7.0 -0.8427 2.1866 View CSV PDB
7.5 -0.8381 2.1866 View CSV PDB
8.0 -0.828 2.1866 View CSV PDB
8.5 -0.8116 2.1866 View CSV PDB
9.0 -0.788 2.1866 View CSV PDB