Project name: c6f49287e66eb5a

Status: done

Started: 2025-03-18 16:21:38
Chain sequence(s) A: MATLLQFMQNHLAIGLHDTFAEDIGTVTAEEALSNAFIKLHTALTPHHYLKSPVVFSADSFDETLIGLLESQEDKFAEQIVLNLGNPHAKICHMRHYTTEKGSHWHALFAQLDETGEIQKITLTDSRTLTSQGITASRDIQLNPFLQAQRKKIEFIPGLQQPSKTPICWIYSLANLASLASTGRVYEPQQGGDLGEELSQFLKQE
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:12)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c6f49287e66eb5a/tmp/folded.pdb                (00:02:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:11)
Show buried residues
Minimal score value
-3.5194
Maximal score value
1.8418
Average score
-0.6299
Total score value
-129.1242
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 M A 0.9648
2 A A 0.3688
3 T A -0.1776
4 L A 0.0000
5 L A -0.7735
6 Q A -0.8084
7 F A -0.3107
8 M A 0.0000
9 Q A -1.7244
10 N A -1.7258
11 H A -1.1368
12 L A -0.0645
13 A A 0.0046
14 I A 0.0000
15 G A -0.6391
16 L A -0.6916
17 H A -1.3711
18 D A -1.2773
19 T A -0.7754
20 F A 0.0000
21 A A -0.1015
22 E A -1.0202
23 D A -1.2187
24 I A 0.8100
25 G A -0.0890
26 T A -0.2143
27 V A 0.0000
28 T A -1.1109
29 A A 0.0000
30 E A -1.3844
31 E A -1.8250
32 A A 0.0000
33 L A 0.0000
34 S A -0.7079
35 N A -1.0832
36 A A 0.0000
37 F A 0.0000
38 I A 0.6738
39 K A -1.4228
40 L A 0.0000
41 H A 0.0709
42 T A -0.2049
43 A A -0.4018
44 L A -0.0135
45 T A -0.3650
46 P A -0.5928
47 H A -1.2224
48 H A -1.2102
49 Y A -0.2796
50 L A 0.4309
51 K A -1.0984
52 S A -0.6856
53 P A -0.4716
54 V A 0.3243
55 V A 0.6626
56 F A 0.3196
57 S A 0.0000
58 A A 0.0000
59 D A 0.0000
60 S A -0.7832
61 F A 0.0000
62 D A -0.4206
63 E A -0.1230
64 T A 0.2169
65 L A 1.2872
66 I A 1.6068
67 G A 0.8261
68 L A 1.8034
69 L A 0.8750
70 E A -1.0651
71 S A -1.0031
72 Q A -1.1473
73 E A -2.4785
74 D A -1.9452
75 K A -1.5948
76 F A 0.0000
77 A A -0.6721
78 E A -1.3679
79 Q A -0.0110
80 I A 0.0000
81 V A 1.7351
82 L A 1.8418
83 N A 0.5702
84 L A 0.6456
85 G A -0.8910
86 N A -1.3893
87 P A -2.1033
88 H A -2.2896
89 A A 0.0000
90 K A 0.0000
91 I A 0.0000
92 C A 0.0000
93 H A 0.0000
94 M A 0.0000
95 R A 0.0000
96 H A -0.2012
97 Y A 0.0000
98 T A -1.0533
99 T A -1.8701
100 E A -2.8789
101 K A -2.7928
102 G A -1.8607
103 S A -1.0916
104 H A 0.0000
105 W A 0.0000
106 H A 0.0000
107 A A 0.0000
108 L A 0.0000
109 F A 0.0000
110 A A 0.0000
111 Q A -1.3310
112 L A 0.0000
113 D A -2.6396
114 E A -2.9238
115 T A -2.0243
116 G A 0.0000
117 E A -2.5489
118 I A 0.0000
119 Q A -2.3897
120 K A -2.5898
121 I A 0.0000
122 T A 0.0000
123 L A 0.0000
124 T A 0.0000
125 D A 0.0000
126 S A 0.0000
127 R A -0.5424
128 T A 0.1380
129 L A 1.1718
130 T A 0.3735
131 S A -0.0512
132 Q A -0.3728
133 G A 0.0000
134 I A 0.2180
135 T A 0.0000
136 A A 0.0000
137 S A -0.5810
138 R A -1.3423
139 D A 0.0000
140 I A -0.9796
141 Q A -1.5788
142 L A -0.1837
143 N A 0.0000
144 P A -0.5665
145 F A -0.5379
146 L A 0.0000
147 Q A -1.6092
148 A A -1.1297
149 Q A -1.9746
150 R A -3.5194
151 K A -3.3867
152 K A -3.0464
153 I A -2.3855
154 E A -2.2851
155 F A -0.4690
156 I A -0.0649
157 P A -0.2139
158 G A -0.3182
159 L A -0.5230
160 Q A -1.2049
161 Q A 0.0000
162 P A -1.0273
163 S A -1.3830
164 K A -1.8960
165 T A -1.0090
166 P A -0.5647
167 I A 0.0000
168 C A 0.0000
169 W A 0.0000
170 I A 0.0000
171 Y A 0.0000
172 S A 0.0000
173 L A 0.0000
174 A A 0.0000
175 N A 0.0000
176 L A 0.0000
177 A A 0.0000
178 S A 0.0000
179 L A 0.0000
180 A A 0.0000
181 S A 0.0000
182 T A -0.8359
183 G A -1.3798
184 R A -2.2052
185 V A -1.1129
186 Y A 0.0000
187 E A -2.4842
188 P A -2.1963
189 Q A -2.4885
190 Q A -2.7209
191 G A -1.7482
192 G A -1.9324
193 D A -2.0356
194 L A 0.0000
195 G A 0.0000
196 E A -2.8413
197 E A 0.0000
198 L A 0.0000
199 S A 0.0000
200 Q A -2.1931
201 F A -1.8343
202 L A 0.0000
203 K A -2.8496
204 Q A -2.9667
205 E A -2.8117
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 -0.4454 2.8147 View CSV PDB
4.5 -0.5026 2.7528 View CSV PDB
5.0 -0.5747 2.6648 View CSV PDB
5.5 -0.646 2.5608 View CSV PDB
6.0 -0.6982 2.4573 View CSV PDB
6.5 -0.7185 2.3708 View CSV PDB
7.0 -0.7084 2.3148 View CSV PDB
7.5 -0.6806 2.288 View CSV PDB
8.0 -0.6449 2.2778 View CSV PDB
8.5 -0.6049 2.2743 View CSV PDB
9.0 -0.5618 2.2732 View CSV PDB