Project name: b8f3e26187a9c50

Status: done

Started: 2025-02-22 03:49:57
Chain sequence(s) A: MSAESASQIPKGQVDLLDFIDWSGVECLNQSSSHSLPNALKQGYREDEGLNLESDADEQLLIYIPFNQVIKLHSFAIKGPEEEGPKTVKFFSNKEHMCFSNVNDFPPSDTAELTEENLKGKPVVLKYVKFQNVRSLTIFIEANQSGSEVTKVQKIALYGSTVETTDMKGLKKIEDH
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)                                                   (00:00:01)
[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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b8f3e26187a9c50/tmp/folded.pdb                (00:02:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:26)
Show buried residues
Minimal score value
-4.0167
Maximal score value
1.3959
Average score
-1.0469
Total score value
-184.2583
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 0.7232
2 S A -0.3057
3 A A -0.9401
4 E A -1.8112
5 S A -1.6321
6 A A -0.9190
7 S A -0.9641
8 Q A -1.3426
9 I A -0.0483
10 P A -0.4747
11 K A -1.5860
12 G A -1.0858
13 Q A -0.3733
14 V A 0.6664
15 D A 0.2216
16 L A 0.0000
17 L A -0.8969
18 D A -1.9159
19 F A -1.2991
20 I A 0.0000
21 D A -1.2680
22 W A -0.6241
23 S A -0.5916
24 G A -0.7213
25 V A -0.6354
26 E A -1.4875
27 C A 0.0000
28 L A -0.2573
29 N A -0.9411
30 Q A -1.4715
31 S A -1.2788
32 S A -0.8997
33 S A -0.8017
34 H A -1.0548
35 S A -0.7017
36 L A 0.0000
37 P A -0.5456
38 N A -1.1656
39 A A 0.0000
40 L A 0.0000
41 K A -1.5531
42 Q A -2.2627
43 G A -1.6814
44 Y A -1.3661
45 R A -2.3113
46 E A -3.4388
47 D A -3.3133
48 E A -3.1380
49 G A -1.8130
50 L A -1.3066
51 N A -1.3202
52 L A 0.0000
53 E A -1.4720
54 S A 0.0000
55 D A -2.5445
56 A A -1.6250
57 D A -2.1059
58 E A -2.2690
59 Q A -1.4651
60 L A 0.0000
61 L A 0.0000
62 I A 0.0000
63 Y A -0.8222
64 I A 0.0000
65 P A 0.0000
66 F A 0.0000
67 N A -2.0425
68 Q A -1.5531
69 V A -1.2279
70 I A 0.0000
71 K A -0.9103
72 L A 0.0000
73 H A 0.1688
74 S A 0.0000
75 F A 0.0000
76 A A 0.0000
77 I A 0.0000
78 K A -2.6311
79 G A 0.0000
80 P A -2.2056
81 E A -3.7692
82 E A -3.2718
83 E A -2.4085
84 G A 0.0000
85 P A 0.0000
86 K A -2.1553
87 T A -1.3809
88 V A 0.0000
89 K A -0.9920
90 F A 0.0000
91 F A 0.0000
92 S A -1.5608
93 N A -2.0548
94 K A -2.2987
95 E A -2.9202
96 H A -2.1507
97 M A 0.0000
98 C A -0.1000
99 F A 0.0111
100 S A -0.5461
101 N A -1.1584
102 V A 0.0000
103 N A -2.0540
104 D A -2.1604
105 F A -0.7573
106 P A -0.6174
107 P A -0.7455
108 S A -0.5848
109 D A 0.0000
110 T A -0.8454
111 A A 0.0000
112 E A -2.0736
113 L A 0.0000
114 T A -2.7009
115 E A -4.0167
116 E A -3.9326
117 N A -3.3488
118 L A 0.0000
119 K A -3.7065
120 G A -2.7237
121 K A -2.9148
122 P A -0.9018
123 V A 0.2498
124 V A 1.3959
125 L A 0.0000
126 K A -0.9133
127 Y A 0.0628
128 V A 0.4518
129 K A -1.3427
130 F A 0.0000
131 Q A -1.1332
132 N A -1.5981
133 V A 0.0000
134 R A -2.5058
135 S A 0.0000
136 L A 0.0000
137 T A 0.0000
138 I A 0.0000
139 F A 0.0000
140 I A 0.0000
141 E A -1.3404
142 A A -1.4788
143 N A 0.0000
144 Q A -2.1177
145 S A -1.7655
146 G A -1.5470
147 S A -1.8568
148 E A -2.5452
149 V A -2.0812
150 T A 0.0000
151 K A -1.3918
152 V A 0.0000
153 Q A -1.7968
154 K A -1.7092
155 I A 0.0000
156 A A 0.0000
157 L A 0.0000
158 Y A 0.0000
159 G A 0.0000
160 S A -0.3660
161 T A 0.0000
162 V A -0.7378
163 E A -1.8890
164 T A -1.1979
165 T A -1.2826
166 D A -2.1171
167 M A -0.6021
168 K A -1.7335
169 G A -1.4170
170 L A -0.2010
171 K A -1.9060
172 K A -2.0494
173 I A -0.6194
174 E A -2.7798
175 D A -2.8191
176 H A -2.0977
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 -0.7511 2.6832 View CSV PDB
4.5 -0.8504 2.6257 View CSV PDB
5.0 -0.9839 2.545 View CSV PDB
5.5 -1.1251 2.4525 View CSV PDB
6.0 -1.2443 2.3566 View CSV PDB
6.5 -1.3182 2.2617 View CSV PDB
7.0 -1.3419 2.1694 View CSV PDB
7.5 -1.3306 2.0795 View CSV PDB
8.0 -1.3021 1.9917 View CSV PDB
8.5 -1.2645 1.9081 View CSV PDB
9.0 -1.2192 1.8351 View CSV PDB