Project name: e60c71490f64cbb

Status: done

Started: 2025-02-22 07:27:03
Chain sequence(s) A: MAKSTILVALLALVLVAHASAMRRERGRQGDSSSCERQVDRVNLKPCEQHIMQRIMGEQEQYDSYDIRSTRSSDQQQRCCDELNEMENTQRCMCEALQQIMENQCDRLQDRQMVQQFKRELMNLPQQCNFRAPQRCDLDVSGGRC
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                                          (00:02:56)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e60c71490f64cbb/tmp/folded.pdb                (00:02:56)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:29)
Show buried residues
Minimal score value
-5.126
Maximal score value
5.03
Average score
-1.4138
Total score value
-204.9961
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 0.7072
2 A A 0.2491
3 K A -0.3853
4 S A 0.6753
5 T A 1.6274
6 I A 3.0778
7 L A 3.4323
8 V A 3.8830
9 A A 3.6076
10 L A 4.8534
11 L A 5.0300
12 A A 4.2234
13 L A 4.4037
14 V A 4.0536
15 L A 3.8182
16 V A 3.5832
17 A A 2.0607
18 H A 0.3888
19 A A 0.3880
20 S A -0.6391
21 A A -1.4709
22 M A -2.0761
23 R A -4.1064
24 R A -4.6483
25 E A -4.8098
26 R A -5.1260
27 G A -4.3903
28 R A -4.8108
29 Q A -4.0634
30 G A -3.0459
31 D A -3.1296
32 S A -2.5529
33 S A -2.0091
34 S A -2.1153
35 C A 0.0000
36 E A -4.0112
37 R A -3.9661
38 Q A -3.5420
39 V A 0.0000
40 D A -4.1705
41 R A -3.9378
42 V A -2.9915
43 N A -2.7707
44 L A 0.0000
45 K A -2.3778
46 P A -2.1602
47 C A 0.0000
48 E A 0.0000
49 Q A -1.2827
50 H A 0.0000
51 I A 0.0000
52 M A -0.7031
53 Q A -1.2682
54 R A -1.8185
55 I A 0.0000
56 M A -1.7340
57 G A -2.6520
58 E A -3.3046
59 Q A -3.1748
60 E A -3.4461
61 Q A -2.5265
62 Y A -1.0162
63 D A -1.6203
64 S A -0.5655
65 Y A 0.2075
66 D A -1.0459
67 I A 0.2252
68 R A -1.1183
69 S A -1.1146
70 T A -1.5069
71 R A -2.7010
72 S A -2.1774
73 S A -2.5441
74 D A -3.5892
75 Q A -3.1351
76 Q A -2.6568
77 Q A -3.1800
78 R A -3.8736
79 C A 0.0000
80 C A -2.5238
81 D A -3.0939
82 E A -2.9825
83 L A 0.0000
84 N A -3.4629
85 E A -3.5884
86 M A 0.0000
87 E A -3.3264
88 N A -3.2230
89 T A -2.0684
90 Q A -2.1827
91 R A -2.2431
92 C A 0.0000
93 M A 0.0000
94 C A -1.4099
95 E A -1.7984
96 A A 0.0000
97 L A 0.0000
98 Q A -1.8890
99 Q A -1.8139
100 I A 0.0000
101 M A 0.0000
102 E A -2.6113
103 N A -2.1666
104 Q A 0.0000
105 C A 0.0000
106 D A -3.5401
107 R A -3.3000
108 L A 0.0000
109 Q A -3.2290
110 D A -2.8691
111 R A -3.2184
112 Q A -2.8458
113 M A -2.2635
114 V A -2.4099
115 Q A -2.7144
116 Q A -2.2956
117 F A 0.0000
118 K A -2.8027
119 R A -2.8417
120 E A -1.9546
121 L A 0.0000
122 M A -1.5766
123 N A -1.9461
124 L A 0.0000
125 P A 0.0000
126 Q A -2.3582
127 Q A -1.6244
128 C A -1.9054
129 N A -2.2753
130 F A -2.1116
131 R A -2.7159
132 A A -2.2972
133 P A 0.0000
134 Q A -2.6441
135 R A -2.9523
136 C A -2.4667
137 D A -3.0393
138 L A 0.0000
139 D A -3.0686
140 V A -2.1741
141 S A -1.4082
142 G A -1.5706
143 G A -1.9874
144 R A -2.9939
145 C A -2.6442
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.5303 6.0267 View CSV PDB
4.5 -1.6302 6.0267 View CSV PDB
5.0 -1.755 6.0267 View CSV PDB
5.5 -1.8874 6.0267 View CSV PDB
6.0 -2.0146 6.0267 View CSV PDB
6.5 -2.1279 6.0267 View CSV PDB
7.0 -2.2212 6.0267 View CSV PDB
7.5 -2.2951 6.0267 View CSV PDB
8.0 -2.3543 6.0267 View CSV PDB
8.5 -2.3998 6.0267 View CSV PDB
9.0 -2.4278 6.0267 View CSV PDB