Project name: c5fe818ba8d67c2

Status: done

Started: 2026-03-14 13:10:00
Chain sequence(s) A: ELVMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKINRVEAEDLGVYYCFQGSHLPPTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRN
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                                          (00:03:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c5fe818ba8d67c2/tmp/folded.pdb                (00:03:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:18)
Show buried residues
Minimal score value
-4.008
Maximal score value
1.9421
Average score
-0.8373
Total score value
-181.6953
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 A -1.3691
2 L A -0.0818
3 V A 1.0888
4 M A 0.0000
5 T A 0.1293
6 Q A 0.0000
7 T A 0.0646
8 P A 0.3902
9 L A 1.1571
10 S A 0.1618
11 L A 0.0483
12 P A -0.5806
13 V A 0.0000
14 S A -1.4075
15 L A -0.9288
16 G A -2.1873
17 D A -3.1712
18 Q A -3.0955
19 A A 0.0000
20 S A -0.7312
21 I A 0.0000
22 S A -0.7962
23 C A 0.0000
24 R A -1.6676
25 S A 0.0000
26 S A -0.8738
27 Q A -1.4408
27A S A -1.3307
27B I A 0.0000
27C V A -0.6986
27D H A -1.4624
27E S A -1.3588
28 N A -1.9173
29 G A -1.5177
30 N A -1.2535
31 T A -0.6149
32 Y A 0.1326
33 L A 0.0000
34 E A 0.2670
35 W A 0.0000
36 Y A 0.1935
37 L A 0.0000
38 Q A -1.2773
39 K A -1.6979
40 P A -1.3423
41 G A -1.4176
42 Q A -2.0273
43 S A -1.4213
44 P A -1.1891
45 K A -1.0281
46 L A 0.0027
47 L A 0.0000
48 I A 0.0000
49 Y A 0.2102
50 K A -0.7690
51 V A 0.0000
52 S A -0.8522
53 N A -1.0088
54 R A -0.9792
55 F A 0.4812
56 S A -0.0661
57 G A -0.5835
58 V A 0.0000
59 P A -1.3264
60 D A -2.3633
61 R A -2.3215
62 F A 0.0000
63 S A -1.2617
64 G A 0.0000
65 S A -0.8944
66 G A -1.1986
67 S A -1.0137
68 G A -1.1031
69 T A -1.6778
70 D A -2.4026
71 F A 0.0000
72 T A -0.8964
73 L A 0.0000
74 K A -1.1649
75 I A 0.0000
76 N A -3.2728
77 R A -3.4986
78 V A 0.0000
79 E A -2.8024
80 A A -1.3180
81 E A -2.3006
82 D A 0.0000
83 L A -0.8235
84 G A 0.0000
85 V A -0.0885
86 Y A 0.0000
87 Y A 0.4517
88 C A 0.0000
89 F A 1.0822
90 Q A 0.0000
91 G A 0.2486
92 S A -0.1978
93 H A -0.7061
94 L A 0.6300
95 P A -0.1548
96 P A 0.3658
97 T A 0.8529
98 F A 1.9421
99 G A 0.0000
100 G A 0.4121
101 G A 0.0000
102 T A 0.0000
103 K A -0.3913
104 L A 0.0000
105 E A 0.0000
106 I A -0.5068
107 K A -1.6684
108 R A -1.7326
109 A A -1.4443
110 D A -2.5231
111 A A -1.4158
112 A A -0.8554
113 P A 0.0000
114 T A -0.3635
115 V A 0.0000
116 S A 0.3990
117 I A 0.8454
118 F A 1.1817
119 P A 0.1309
120 P A -0.3579
121 S A -0.7670
122 S A -1.2474
123 E A -2.1391
124 Q A -1.4397
125 L A -1.4114
126 T A -1.0308
127 S A -0.9596
128 G A -1.1518
129 G A -1.1542
130 A A 0.0000
131 S A -0.0169
132 V A 0.0000
133 V A 0.9796
134 C A 0.0000
135 F A 0.6768
136 L A 0.0000
137 N A -0.8412
138 N A -1.4638
139 F A 0.0000
140 Y A 0.0000
141 P A -2.3613
142 K A -2.9192
143 D A -2.9778
144 I A 0.0000
145 N A -2.0930
146 V A -0.8934
147 K A -1.6637
148 W A 0.0000
149 K A -2.2647
150 I A 0.0000
151 D A -2.5441
152 G A -2.0019
153 S A -2.1234
154 E A -3.3086
155 R A -2.9428
156 Q A -2.5823
157 N A -2.1611
158 G A -0.8844
159 V A -0.1832
160 L A 0.7285
161 N A 0.0978
162 S A -0.1613
163 W A -0.4847
164 T A -1.2253
165 D A -2.2258
166 Q A -2.0164
167 D A -2.3376
168 S A -1.8557
169 K A -2.3552
170 D A -1.8968
171 S A -1.8992
172 T A 0.0000
173 Y A 0.0000
174 S A -1.0129
175 M A 0.0000
176 S A 0.3018
177 S A 0.0000
178 T A 0.6707
179 L A 0.0000
180 T A -0.1848
181 L A 0.0000
182 T A -1.5173
183 K A -2.5859
184 D A -3.4538
185 E A -2.8281
186 Y A 0.0000
187 E A -4.0080
188 R A -3.8838
189 H A -3.3103
190 N A -3.4257
191 S A -2.4078
192 Y A 0.0000
193 T A -1.0781
194 C A 0.0000
195 E A -0.4373
196 A A 0.0000
197 T A -1.1277
198 H A 0.0000
199 K A -2.6629
200 T A -1.4007
201 S A -0.7558
202 T A -0.6017
203 S A -0.3793
204 P A -0.4093
205 I A 0.4363
206 V A 0.4509
207 K A -0.1647
208 S A -0.4147
209 F A -0.9946
210 N A -2.6055
211 R A -2.8409
212 N A -2.2384
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 -0.6677 4.4053 View CSV PDB
4.5 -0.7328 4.4004 View CSV PDB
5.0 -0.8092 4.3934 View CSV PDB
5.5 -0.8834 4.3856 View CSV PDB
6.0 -0.9431 4.3781 View CSV PDB
6.5 -0.9816 4.3722 View CSV PDB
7.0 -0.9994 4.3687 View CSV PDB
7.5 -1.0029 4.3672 View CSV PDB
8.0 -0.9971 4.3666 View CSV PDB
8.5 -0.982 4.3664 View CSV PDB
9.0 -0.9551 4.3663 View CSV PDB