Project name: 64cb10e126a83e5

Status: done

Started: 2026-04-30 23:10:10
Chain sequence(s) A: PTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLS
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/64cb10e126a83e5/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:37)
Show buried residues
Minimal score value
-3.1876
Maximal score value
1.302
Average score
-0.6484
Total score value
-128.378
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 P A -0.2098
2 T A -0.0442
3 A A -0.1797
4 G A -0.4000
5 L A 0.2822
6 V A 0.3834
7 G A 0.0000
8 F A 0.5437
9 L A 0.0000
10 S A -1.0968
11 N A -2.1083
12 T A -1.1232
13 T A -1.0314
14 S A -0.7801
15 S A -0.9608
16 G A -1.6475
17 D A -2.1315
18 T A -1.0750
19 W A 0.0000
20 I A -0.5471
21 D A 0.0000
22 G A -0.1475
23 Y A 0.5502
24 R A -1.0993
25 C A -0.2462
26 M A -0.3665
27 N A -0.6448
28 A A 0.0000
29 T A -0.7214
30 V A 0.0000
31 T A -1.4056
32 K A -2.2517
33 A A -1.4376
34 A A -0.9409
35 K A -1.6809
36 V A -1.2569
37 E A -2.4727
38 N A -2.0995
39 G A 0.0000
40 F A 0.0000
41 K A -1.0135
42 F A 0.0000
43 T A -0.9124
44 G A -0.7168
45 P A -1.1029
46 G A -1.3549
47 S A 0.0000
48 R A -1.1533
49 A A 0.0000
50 T A -0.4387
51 W A 0.0000
52 P A -0.5176
53 V A 0.0000
54 N A -1.4659
55 S A -1.3066
56 R A -1.8824
57 W A -0.2518
58 D A -1.4499
59 I A -0.0073
60 K A -1.8337
61 Q A -1.0316
62 Y A 0.0000
63 G A -0.7426
64 F A -0.0917
65 V A 0.0000
66 D A 0.0000
67 Y A 0.0721
68 N A -0.8943
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.0000
73 A A 0.0000
74 M A -0.5352
75 A A 0.0000
76 T A -1.7390
77 I A 0.0000
78 H A -1.5284
79 Q A -0.9811
80 V A 0.3143
81 P A -0.3658
82 S A -0.9093
83 E A -1.7852
84 S A -0.8270
85 T A 0.0000
86 P A 0.0000
87 L A 0.0000
88 L A 0.0000
89 G A 0.0000
90 A A 0.0000
91 S A 0.0000
92 L A 0.0000
93 R A -3.0153
94 G A -2.5818
95 N A -2.8016
96 K A -3.1876
97 R A -3.0546
98 T A -2.1817
99 K A -1.6666
100 L A 0.0000
101 I A 0.0000
102 G A 0.0000
103 L A 0.0000
104 S A 0.0000
105 Y A 0.0000
106 G A 0.0000
107 A A -0.5676
108 G A -0.7440
109 G A -0.8844
110 K A -0.5846
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.9532
116 D A -1.8275
117 G A -1.9054
118 T A -1.3680
119 K A -1.2328
120 T A 0.0563
121 V A 1.0808
122 Q A -0.2033
123 G A -0.5391
124 G A -0.3020
125 T A -1.0290
126 W A 0.0000
127 E A -2.6092
128 P A -1.8431
129 G A -2.1938
130 R A -2.6680
131 E A -2.8895
132 Y A 0.0000
133 Q A -1.1703
134 V A 0.0000
135 A A 0.0000
136 L A 0.0000
137 M A 0.0000
138 L A 0.0000
139 Q A -1.3180
140 D A -2.0018
141 G A 0.0000
142 N A -0.8052
143 K A -0.8380
144 G A 0.0000
145 F A 0.0241
146 V A 0.0000
147 Y A 0.4909
148 V A 0.0000
149 D A -1.3163
150 G A -0.2285
151 V A 1.3020
152 L A 0.7961
153 V A 0.0000
154 G A -0.5005
155 N A -1.2385
156 P A -0.4930
157 A A -0.2053
158 M A 0.4305
159 L A 0.0000
160 P A -0.9834
161 T A -1.2312
162 P A -1.3670
163 E A -2.4550
164 E A -2.3910
165 R A 0.0000
166 W A -0.3320
167 T A -0.9556
168 E A -1.4673
169 F A 0.0000
170 S A -1.6049
171 H A 0.0000
172 F A 0.0000
173 Y A 0.0000
174 F A 0.0000
175 G A 0.0000
176 G A 0.0000
177 D A 0.0000
178 E A -2.4008
179 G A -1.6399
180 D A -1.3859
181 S A -1.0882
182 G A 0.0000
183 S A 0.0000
184 D A -0.5838
185 A A 0.0000
186 T A -0.6151
187 L A 0.0000
188 T A -0.8233
189 D A -0.6465
190 V A 0.0000
191 F A 0.6029
192 L A 0.0000
193 Y A 0.0000
194 N A -0.8322
195 R A -1.4186
196 P A -0.8123
197 L A -0.1827
198 S A -0.1959
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 -0.3738 2.5961 View CSV PDB
4.5 -0.4333 2.3991 View CSV PDB
5.0 -0.5043 2.141 View CSV PDB
5.5 -0.5752 2.141 View CSV PDB
6.0 -0.6341 2.141 View CSV PDB
6.5 -0.6719 2.141 View CSV PDB
7.0 -0.6873 2.141 View CSV PDB
7.5 -0.6868 2.141 View CSV PDB
8.0 -0.677 2.141 View CSV PDB
8.5 -0.6597 2.141 View CSV PDB
9.0 -0.635 2.141 View CSV PDB