Project name: f7040bfe1db81c6

Status: done

Started: 2026-07-28 12:03:15
Chain sequence(s) A: IVGGYTCAANSIPYQVSLNSSGSHFCGGSLINSQWVVSAAHCYKSRIQVRLGEHNIDVLEGNEQFINAAKIITHPNFNGNTLDNDIMLIKLSSPATLNSRVATVSLPRSCAAAGTECLISGWGNTKSSGSSYPSLLQCLKAPVLSDSSCKSSYPGQITGNMICVGFLEEGGKDSCQGDSGGPVVCNGQLQGIVSWGYGCAQKNKPGVYTKVCNYVNWIQQTIAAN
input PDB
Selected Chain(s) A
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 A 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                                          (00:01:15)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f7040bfe1db81c6/tmp/folded.pdb                (00:01:15)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:04)
Show buried residues
Minimal score value
-3.311
Maximal score value
1.044
Average score
-0.547
Total score value
-121.9873
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
16 I A 0.0000
17 V A 0.0000
18 G A -0.9977
19 G A -0.3663
20 Y A 0.7287
21 T A 0.4893
22 C A 0.0000
23 A A 0.1320
24 A A -0.1812
25 N A -0.7227
26 S A -0.4184
27 I A 0.0000
28 P A -0.5132
29 Y A 0.0341
30 Q A 0.0000
31 V A 0.0000
32 S A 0.0000
33 L A 0.0000
34 N A 0.0000
37 S A -1.1183
38 G A -0.6430
39 S A -0.6657
40 H A -0.3409
41 F A -0.1979
42 C A 0.0000
43 G A 0.0000
44 G A 0.0000
45 S A 0.0000
46 L A 0.0000
47 I A -0.0134
48 N A -0.3603
49 S A -0.3790
50 Q A -0.7956
51 W A 0.0000
52 V A 0.0000
53 V A 0.0000
54 S A 0.0000
55 A A 0.0000
56 A A 0.0000
57 H A -0.3430
58 C A 0.0000
59 Y A 0.2061
60 K A -0.9986
61 S A -1.2415
62 R A -2.3831
63 I A 0.0000
64 Q A -1.2746
65 V A 0.0000
66 R A -0.3012
67 L A 0.0000
69 G A 0.0000
70 E A 0.0000
71 H A -0.3725
72 N A -0.0750
73 I A -0.1581
74 D A -0.7912
75 V A 1.0440
76 L A 0.7739
77 E A -1.3359
78 G A -1.1864
79 N A -1.8506
80 E A -0.9454
81 Q A -0.3347
82 F A 0.2853
83 I A -0.4432
84 N A -1.6872
85 A A -1.3098
86 A A -0.9867
87 K A -1.0508
88 I A -0.1175
89 I A 0.3087
90 T A 0.1111
91 H A -0.4608
92 P A -0.7848
93 N A -1.4217
94 F A -0.8727
95 N A -1.4124
96 G A -1.4447
97 N A -1.5888
98 T A -1.0424
99 L A -0.8142
100 D A -1.0128
101 N A -0.8620
102 D A 0.0000
103 I A 0.0000
104 M A 0.0000
105 L A 0.0000
106 I A 0.0000
107 K A -0.9679
108 L A 0.0000
109 S A -0.8643
110 S A -0.6867
111 P A -0.5219
112 A A 0.0000
113 T A -0.1647
114 L A 0.0741
115 N A -1.2709
116 S A -1.1839
117 R A -1.5004
118 V A 0.0000
119 A A -0.3216
120 T A 0.0147
121 V A 0.0000
122 S A -0.4932
123 L A -0.3055
124 P A 0.0000
125 R A -1.7192
127 S A -0.8273
128 C A -0.0992
129 A A -0.4468
130 A A -0.1466
132 A A -0.5918
133 G A -0.8866
134 T A -1.2895
135 E A -2.3901
136 C A 0.0000
137 L A -0.8126
138 I A 0.0000
139 S A 0.0000
140 G A 0.0000
141 W A 0.0000
142 G A 0.0000
143 N A 0.0000
144 T A -0.7040
145 K A -1.4340
146 S A -1.4724
147 S A -0.9888
148 G A -1.0832
149 S A -0.7745
150 S A -0.0792
151 Y A 0.8942
152 P A 0.3262
153 S A 0.1565
154 L A 0.5799
155 L A 0.0000
156 Q A 0.1978
157 C A 0.0000
158 L A 0.0000
159 K A -1.6677
160 A A 0.0000
161 P A -1.0968
162 V A 0.0000
163 L A -0.6483
164 S A -1.2103
165 D A -2.2884
166 S A -1.6332
167 S A -1.2797
168 C A 0.0000
169 K A -2.3393
170 S A -1.6084
171 S A 0.0000
172 Y A 0.0000
173 P A -1.2069
174 G A -1.2600
175 Q A -1.3507
176 I A -1.1561
177 T A -0.9285
178 G A -0.9155
179 N A -0.7107
180 M A 0.0000
181 I A -0.4837
182 C A 0.0000
183 V A 0.0000
184A G A 0.0000
184 F A -0.8079
185 L A -1.5619
186 E A -2.8431
187 G A -2.6028
188A G A -1.8517
188 K A -1.8400
189 D A 0.0000
190 S A 0.0000
191 C A 0.0000
192 Q A -1.1191
193 G A -0.3875
194 D A 0.0000
195 S A -0.3675
196 G A 0.0000
197 G A 0.0000
198 P A 0.0000
199 V A 0.0000
200 V A -0.5783
201 C A 0.0000
202 N A -1.8190
203 G A -1.0640
204 Q A -0.9363
209 L A 0.0000
210 Q A 0.0000
211 G A 0.0000
212 I A 0.0000
213 V A 0.0000
214 S A 0.0000
215 W A 0.1064
216 G A 0.0679
217 Y A 0.4658
219 G A -0.3226
220 C A -1.0482
221A A A -1.8495
221 Q A -2.6226
222 K A -3.3110
223 N A -2.2958
224 K A -1.5949
225 P A 0.0000
226 G A 0.0000
227 V A 0.0000
228 Y A 0.0000
229 T A 0.0000
230 K A -0.5350
231 V A 0.0000
232 C A -0.5448
233 N A -0.8005
234 Y A 0.0000
235 V A -0.8721
236 N A -1.7502
237 W A -1.1348
238 I A 0.0000
239 Q A -1.8751
240 Q A -2.0461
241 T A 0.0000
242 I A -1.1053
243 A A -0.8365
244 A A -0.9002
245 N A -1.3308
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 -0.393 2.2654 View CSV PDB
4.5 -0.4147 2.0549 View CSV PDB
5.0 -0.4407 1.7727 View CSV PDB
5.5 -0.4654 1.6556 View CSV PDB
6.0 -0.4825 1.6614 View CSV PDB
6.5 -0.4871 1.6638 View CSV PDB
7.0 -0.4788 1.6646 View CSV PDB
7.5 -0.4615 1.6649 View CSV PDB
8.0 -0.4392 1.665 View CSV PDB
8.5 -0.4135 1.665 View CSV PDB
9.0 -0.3848 1.665 View CSV PDB