Project name: a61dc067649d377

Status: done

Started: 2026-05-20 02:46:35
Chain sequence(s) H: EVQLVESGGGLVQPGGSLRLSCAASGYTFTNYGMNWVRQAPGKGLEWVGWINTYTGEPTYAADFKRRFTFSLDTSKSTAYLQMNSLRAEDTAVYYCAKYPHYYGSSHWYFDVWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
input PDB
Selected Chain(s) H
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
alphaCutter usage No
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 H chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/a61dc067649d377/tmp/folded.pdb                (00:02:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:49)
Show buried residues
Minimal score value
-3.2985
Maximal score value
2.5905
Average score
-0.4948
Total score value
-107.8671
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 E H -1.8031
2 V H -0.5798
3 Q H -0.6954
4 L H 0.0000
5 V H 0.8631
6 E H 0.0000
7 S H -0.4732
8 G H -0.8528
9 G H -0.6863
10 G H -0.3911
11 L H -0.1527
12 V H 0.0000
13 Q H -1.7190
14 P H -1.7468
15 G H -1.6520
16 G H -1.3734
17 S H -1.5097
18 L H -1.3589
19 R H -2.2757
20 L H 0.0000
21 S H -0.4157
22 C H 0.0000
23 A H -0.0985
24 A H 0.0000
25 S H -0.6806
26 G H -0.9406
27 Y H -0.4667
28 T H -0.3692
29 F H 0.0000
30 T H -0.1731
31 N H -1.0294
32 Y H -0.3812
33 G H -0.1925
34 M H 0.0000
35 N H 0.0000
36 W H 0.0000
37 V H 0.0000
38 R H -0.2128
39 Q H -0.6366
40 A H -1.1602
41 P H -1.1057
42 G H -1.5780
43 K H -2.1363
44 G H -1.0318
45 L H 0.4688
46 E H -0.4346
47 W H 0.3421
48 V H 0.0000
49 G H 0.0000
50 W H -0.0507
51 I H 0.0000
52 N H -0.6844
53 T H 0.0000
54 Y H 0.6272
55 T H -0.1874
56 G H -0.8216
57 E H -1.8198
58 P H -1.2411
59 T H -0.6421
60 Y H -0.7882
61 A H -0.7782
62 A H -1.5912
63 D H -2.5967
64 F H 0.0000
65 K H -3.1050
66 R H -3.2985
67 R H -2.4252
68 F H 0.0000
69 T H -1.2484
70 F H 0.0000
71 S H -0.4021
72 L H -0.3271
73 D H -1.0308
74 T H -0.7876
75 S H -1.2057
76 K H -1.9803
77 S H -1.0651
78 T H 0.0000
79 A H 0.0000
80 Y H 0.0000
81 L H 0.0000
82 Q H -1.5902
83 M H 0.0000
84 N H -2.3481
85 S H -1.7627
86 L H 0.0000
87 R H -2.5547
88 A H -1.8170
89 E H -2.2487
90 D H 0.0000
91 T H -0.8117
92 A H 0.0000
93 V H 0.3160
94 Y H 0.0000
95 Y H 0.3619
96 C H 0.0000
97 A H 0.0000
98 K H 0.0000
99 Y H 0.4382
100 P H 0.0000
101 H H -0.4616
102 Y H 1.2154
103 Y H 1.3118
104 G H 0.2692
105 S H -0.1171
106 S H 0.0654
107 H H 0.1134
108 W H 1.4071
109 Y H 1.5408
110 F H 0.9453
111 D H -0.1363
112 V H 0.1968
113 W H 0.3238
114 G H -0.0377
115 Q H -0.8083
116 G H -0.2474
117 T H -0.0755
118 L H 0.1154
119 V H 0.0000
120 T H -0.5491
121 V H 0.0000
122 S H -0.8444
123 S H -0.7495
124 A H -0.4300
125 S H -0.5471
126 T H -0.7571
127 K H -1.2820
128 G H -1.4855
129 P H -0.5845
130 S H -0.0542
131 V H 0.0000
132 F H 1.0831
133 P H 0.0774
134 L H 0.4581
135 A H -0.7582
136 P H 0.0000
137 S H -0.5662
144 G H -0.6518
145 T H -0.4998
146 A H -0.2850
147 A H 0.0768
148 L H 0.0000
149 G H 0.0000
150 C H 0.0000
151 L H 0.7880
152 V H 0.0000
153 K H -0.3135
154 D H -0.5957
155 Y H 0.0000
156 F H -0.3143
157 P H 0.0000
158 E H -0.7170
159 P H -0.7937
160 V H -0.7017
161 T H -0.6345
162 V H -0.4465
163 S H -0.4493
164 W H 0.0000
165 N H -0.7455
166 S H -0.6188
167 G H -0.4181
168 A H -0.1825
169 L H 0.0685
170 T H -0.2309
171 S H -0.2636
172 G H -0.2627
173 V H -0.0235
174 H H -0.5160
175 T H 0.1582
176 F H 1.0454
177 P H 0.7924
178 A H 1.2884
179 V H 2.5905
180 L H 2.2069
181 Q H 0.7079
182 S H 0.0799
183 S H -0.2332
184 G H 0.2260
185 L H 0.2976
186 Y H 0.8280
187 S H 0.0000
188 L H 0.0000
189 S H 0.6974
190 S H 0.0000
191 V H 0.3340
192 V H 0.0000
193 T H -0.1819
194 V H 0.0000
195 P H -0.5808
196 S H -0.5583
197 S H -0.5914
198 S H -0.5488
199 L H -0.7178
200 G H -0.9015
201 T H -0.6414
202 Q H -1.0998
203 T H -1.0065
204 Y H 0.0000
205 I H -1.2630
206 C H 0.0000
207 N H -1.5101
208 V H 0.0000
209 N H -2.0330
210 H H 0.0000
211 K H -2.8419
212 P H -1.6316
213 S H -1.8344
214 N H -2.6652
215 T H -2.0974
216 K H -2.7398
217 V H -1.6479
218 D H -2.6186
219 K H -2.1182
220 K H -2.4359
221 V H 0.0000
222 E H -2.5546
223 P H -1.7056
224 K H -2.1549
Download PDB file
View in 3Dmol

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 -0.3988 3.4711 View CSV PDB
4.5 -0.4328 3.4722 View CSV PDB
5.0 -0.4706 3.4755 View CSV PDB
5.5 -0.5015 3.4846 View CSV PDB
6.0 -0.5142 3.504 View CSV PDB
6.5 -0.5033 3.5324 View CSV PDB
7.0 -0.4742 3.559 View CSV PDB
7.5 -0.4361 3.5749 View CSV PDB
8.0 -0.3941 3.5818 View CSV PDB
8.5 -0.349 3.5842 View CSV PDB
9.0 -0.3005 3.585 View CSV PDB