Project name: 5a63822b619d92b

Status: done

Started: 2026-03-26 01:00:23
Chain sequence(s) A: HPFTNGIFNTRLSRTFGYTIKRTTVKTPSWAVDMMRFNINDFLPPGGGSNPRSVPFEYYRIRKVKVEFWPCSPITQGDRGVGSSAVILDDNFVTKATALTYDPYVNYSSRHTITQPFSYHSRYFTPKPVLDSTIDYFQPNNKRNQLWLRLQTAGNVDHVGLGTAFENSIYDQEYNIRVTMYVQFREFNLKDPPL
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:08:40)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5a63822b619d92b/tmp/folded.pdb                (00:08:40)
[INFO]       Main:     Simulation completed successfully.                                          (00:13:27)
Show buried residues
Minimal score value
-4.0631
Maximal score value
1.9427
Average score
-0.401
Total score value
-77.7913
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
33 H A -0.8235
34 P A -0.1345
35 F A 1.1636
36 T A 0.0891
37 N A -0.5619
38 G A 0.2917
39 I A 1.0308
40 F A 0.9774
41 N A -0.7914
42 T A -1.0276
43 R A -1.9288
44 L A -1.0710
45 S A -1.3906
46 R A -1.5919
47 T A -0.8173
48 F A -0.0484
49 G A -0.4128
50 Y A -0.3138
51 T A -1.2696
52 I A 0.0000
53 K A -2.7101
54 R A -2.1235
55 T A -0.7342
56 T A 0.2907
57 V A 0.6557
58 K A -0.8550
59 T A -0.6325
60 P A -0.0155
61 S A 0.0000
62 W A 0.4928
63 A A -0.4118
64 V A 0.0000
65 D A -0.5732
66 M A -0.4278
67 M A -0.5134
68 R A -1.5709
69 F A 0.0000
70 N A -1.2379
71 I A 0.0000
72 N A -1.5844
73 D A -2.1981
74 F A -1.3820
75 L A 0.0000
76 P A -0.9762
77 P A -0.9212
78 G A -1.1002
79 G A -1.1636
80 G A -1.4049
81 S A -1.3135
82 N A -1.2516
83 P A -0.9832
84 R A -0.8740
85 S A -0.6061
86 V A 0.3149
87 P A 0.3852
88 F A 0.0000
89 E A -0.6414
90 Y A -0.7235
91 Y A 0.0000
92 R A -0.7587
93 I A 0.0000
94 R A -2.3538
95 K A -1.1375
96 V A 0.0000
97 K A -0.1193
98 V A 0.0000
99 E A 0.0000
100 F A 0.0000
101 W A 0.4470
102 P A 0.6651
103 C A 0.4729
104 S A 0.0000
105 P A 0.8555
106 I A 1.9427
107 T A 0.5576
108 Q A -0.3887
109 G A -1.0524
110 D A -2.2109
111 R A -2.1608
112 G A -0.6188
113 V A 1.1729
114 G A 0.0000
115 S A 0.0000
116 S A 0.0000
117 A A 0.0000
118 V A 0.1752
119 I A 0.0000
120 L A 0.0301
121 D A -0.5069
122 D A -1.3660
123 N A -1.4950
124 F A -0.5494
125 V A -0.2829
126 T A -0.7920
127 K A -1.5802
128 A A -0.7343
129 T A -0.5914
130 A A 0.3088
131 L A 0.4505
132 T A 0.6337
133 Y A 1.3561
134 D A 0.7296
135 P A 0.4512
136 Y A 0.0000
137 V A 0.0431
138 N A -0.9601
139 Y A -0.2516
140 S A -0.4844
141 S A -0.5744
142 R A -1.1577
143 H A -1.2947
144 T A -0.1815
145 I A 0.0000
146 T A 0.2931
147 Q A 0.0000
148 P A 0.0000
149 F A 0.8485
150 S A 1.0071
151 Y A 1.1516
152 H A 0.0000
153 S A 0.1345
154 R A 0.0978
155 Y A 0.9537
156 F A 0.0000
157 T A -0.8636
158 P A 0.0000
159 K A 0.0000
160 P A 0.0000
161 V A 0.4830
162 L A 1.0073
163 D A 0.4033
164 S A -0.0538
165 T A 0.7126
166 I A 1.9032
167 D A 0.5666
168 Y A 1.6309
169 F A 1.3121
170 Q A -0.3595
171 P A -1.3784
172 N A -2.9060
173 N A -3.7409
174 K A -4.0631
175 R A -3.7240
176 N A -3.1361
177 Q A -2.2125
178 L A -0.1119
179 W A -0.0181
180 L A -0.5336
181 R A -1.8639
182 L A 0.0000
183 Q A -1.3189
184 T A -1.0291
185 A A -0.8198
186 G A -0.6941
187 N A -0.9840
188 V A -0.0452
189 D A -0.6278
190 H A 0.0000
191 V A 0.0000
192 G A 0.0000
193 L A 0.0000
194 G A 0.0000
195 T A 0.0000
196 A A 0.0000
197 F A 0.0000
198 E A -0.0851
199 N A -0.8449
200 S A 0.0000
201 I A 0.0109
202 Y A -0.7990
203 D A -1.7132
204 Q A 0.0000
205 E A -1.1460
206 Y A 0.0000
207 N A -0.7809
208 I A 0.0000
209 R A -1.1908
210 V A 0.0000
211 T A 0.0000
212 M A 0.0000
213 Y A -1.3535
214 V A 0.0000
215 Q A -0.6477
216 F A 0.0000
217 R A -0.3856
218 E A -0.2096
219 F A 1.4982
220 N A 0.4277
221 L A 0.4734
222 K A -1.7418
223 D A -2.2932
224 P A -1.2477
225 P A -0.2182
226 L A 1.1670
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 -0.1006 4.3881 View CSV PDB
4.5 -0.1341 4.292 View CSV PDB
5.0 -0.1737 4.1535 View CSV PDB
5.5 -0.2127 4.144 View CSV PDB
6.0 -0.2424 4.2036 View CSV PDB
6.5 -0.2565 4.2852 View CSV PDB
7.0 -0.2568 4.356 View CSV PDB
7.5 -0.2495 4.3958 View CSV PDB
8.0 -0.2376 4.4122 View CSV PDB
8.5 -0.2203 4.418 View CSV PDB
9.0 -0.1961 4.4198 View CSV PDB