Project name: c58e61bccdf8081

Status: done

Started: 2024-04-23 06:13:01
Chain sequence(s) A: MPDTMLPACFLGLLAFSSACYFQNCPRGGKRAMSDLELRQCLPCGPGGKGRCFGPSICCADELGCFVGTAEALRCQEENYLPSPCQSGQKACGSGGRCAAFGVCCNDESCVTEPECREGFHRRARASDRSNATQLDGPAGALLLRLVQLAGAPEPFEPAQPDAY
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 partially or entirely disordered. Average 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                                          (00:01:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c58e61bccdf8081/tmp/folded.pdb                (00:01:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:35)
Show buried residues
Minimal score value
-4.0376
Maximal score value
4.4686
Average score
-0.4499
Total score value
-73.7869
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 0.5698
2 P A -0.0367
3 D A -0.9700
4 T A 0.1963
5 M A 1.6244
6 L A 2.1799
7 P A 1.9432
8 A A 2.2849
9 C A 3.1799
10 F A 4.4686
11 L A 4.0354
12 G A 3.3020
13 L A 4.1405
14 L A 3.9471
15 A A 2.9341
16 F A 3.6305
17 S A 2.4574
18 S A 2.0491
19 A A 2.1295
20 C A 2.1556
21 Y A 2.3380
22 F A 1.9458
23 Q A -0.2166
24 N A -0.9860
25 C A -0.2207
26 P A -1.2908
27 R A -2.2687
28 G A -2.1773
29 G A -2.3509
30 K A -2.8383
31 R A -2.7754
32 A A -1.8058
33 M A -1.1348
34 S A -1.3496
35 D A -1.5479
36 L A -0.3275
37 E A -1.8062
38 L A -1.0284
39 R A -1.2528
40 Q A -1.7794
41 C A 0.0000
42 L A -0.9125
43 P A -1.1773
44 C A 0.0000
45 G A -1.0777
46 P A -1.0489
47 G A -1.2901
48 G A -1.6096
49 K A -2.3287
50 G A 0.0000
51 R A -1.4060
52 C A 0.0000
53 F A -1.0206
54 G A -1.7143
55 P A -1.5997
56 S A -0.5627
57 I A 0.0000
58 C A 0.0000
59 C A 0.0000
60 A A 0.0000
61 D A -1.4252
62 E A -1.7215
63 L A -0.3927
64 G A 0.2040
65 C A 0.5563
66 F A 1.0209
67 V A 1.2806
68 G A 0.4424
69 T A 0.3988
70 A A 0.0612
71 E A -0.5411
72 A A 0.0000
73 L A 0.1883
74 R A -1.7656
75 C A 0.0000
76 Q A -1.7105
77 E A -2.0027
78 E A -1.4242
79 N A -1.3559
80 Y A 0.2638
81 L A 0.2456
82 P A -0.1508
83 S A -0.2839
84 P A -0.6930
85 C A -0.7978
86 Q A -1.4605
87 S A 0.0000
88 G A -1.5211
89 Q A -1.8547
90 K A -1.9528
91 A A -1.2475
92 C A 0.0000
93 G A -0.8546
94 S A -0.7524
95 G A -1.0785
96 G A 0.0000
97 R A -1.3528
98 C A -0.7858
99 A A 0.0000
100 A A 0.0679
101 F A 0.1977
102 G A 0.0000
103 V A 0.4536
104 C A 0.0000
105 C A 0.0000
106 N A -1.7641
107 D A -2.9099
108 E A -2.6151
109 S A -0.8359
110 C A 0.4803
111 V A 1.4099
112 T A 0.4428
113 E A -0.6129
114 P A -1.5785
115 E A -2.9485
116 C A 0.0000
117 R A -2.6767
118 E A -3.5909
119 G A -2.7745
120 F A -2.0135
121 H A -2.8787
122 R A -3.9364
123 R A -3.9935
124 A A -3.0290
125 R A -4.0367
126 A A -3.4170
127 S A -3.2616
128 D A -4.0376
129 R A -3.8394
130 S A -2.6746
131 N A -2.7609
132 A A -2.2061
133 T A -1.7366
134 Q A -1.2894
135 L A 0.1935
136 D A -1.6714
137 G A -0.7709
138 P A -0.0829
139 A A 0.5641
140 G A 0.0000
141 A A 1.0970
142 L A 2.2500
143 L A 3.1772
144 L A 2.8206
145 R A 0.9534
146 L A 2.6949
147 V A 2.6909
148 Q A 0.7714
149 L A 1.7152
150 A A 1.0537
151 G A -0.1471
152 A A -0.3300
153 P A -0.8105
154 E A -1.8227
155 P A -0.7692
156 F A 0.3605
157 E A -1.4382
158 P A -0.9763
159 A A -1.1581
160 Q A -2.0145
161 P A -1.5539
162 D A -1.8554
163 A A -0.3825
164 Y A 0.8837
Download PDB file
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.4762 8.2869 View CSV PDB
4.5 0.3861 8.2869 View CSV PDB
5.0 0.2756 8.2869 View CSV PDB
5.5 0.1594 8.2869 View CSV PDB
6.0 0.0497 8.2869 View CSV PDB
6.5 -0.0422 8.2869 View CSV PDB
7.0 -0.1108 8.2869 View CSV PDB
7.5 -0.1608 8.2869 View CSV PDB
8.0 -0.1994 8.2869 View CSV PDB
8.5 -0.228 8.2869 View CSV PDB
9.0 -0.2437 8.2869 View CSV PDB