Project name: c2da2bfba618a99

Status: done

Started: 2025-02-22 03:15:02
Chain sequence(s) A: MGRSIFSFFTKKKKMAMARSISYITSTQLLPLHRRPNIAIIDVRDEERNYDGHIAGSLHYASGSFDDKISHLVQNVKDKDTLVFHCALSQVRGPTCARRLVNYLDEKKEDTGIKNIMILERGFNGWEASGKPVCRCAEVPCKGDCA
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                                          (00:01:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c2da2bfba618a99/tmp/folded.pdb                (00:01:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-4.7542
Maximal score value
3.3513
Average score
-0.941
Total score value
-137.3891
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 0.3283
2 G A -0.6601
3 R A -1.0999
4 S A 0.3663
5 I A 2.4833
6 F A 3.3190
7 S A 2.7761
8 F A 3.3513
9 F A 2.3493
10 T A -0.1169
11 K A -2.4714
12 K A -3.4445
13 K A -3.5171
14 K A -2.5473
15 M A -0.1782
16 A A -0.2303
17 M A 0.8292
18 A A 0.1655
19 R A -1.1199
20 S A -0.5572
21 I A 0.1172
22 S A 0.3376
23 Y A 0.9333
24 I A 0.0000
25 T A -0.5286
26 S A 0.0000
27 T A -0.5792
28 Q A -1.1139
29 L A 0.0000
30 L A -0.6431
31 P A -0.9855
32 L A -1.1287
33 H A -1.6300
34 R A -2.7057
35 R A -2.6303
36 P A -1.9253
37 N A -1.9007
38 I A 0.0000
39 A A 0.0000
40 I A 0.0000
41 I A 0.0000
42 D A 0.0000
43 V A 0.0000
44 R A 0.0000
45 D A -1.8696
46 E A -2.6245
47 E A -2.0164
48 R A 0.0000
49 N A -2.1296
50 Y A -0.8423
51 D A -2.2744
52 G A 0.0000
53 H A 0.0000
54 I A 0.0000
55 A A 0.0000
56 G A -1.0963
57 S A 0.0000
58 L A 0.1378
59 H A -0.0031
60 Y A 0.0000
61 A A -1.0669
62 S A -0.7652
63 G A -1.3109
64 S A -1.7410
65 F A 0.0000
66 D A -3.2787
67 D A -3.3154
68 K A -2.9211
69 I A 0.0000
70 S A -1.9750
71 H A -2.7006
72 L A 0.0000
73 V A 0.0000
74 Q A -2.9681
75 N A -2.8400
76 V A 0.0000
77 K A -3.4809
78 D A -3.1895
79 K A -2.6721
80 D A -2.1233
81 T A 0.0000
82 L A 0.0000
83 V A 0.0000
84 F A 0.0000
85 H A 0.0000
86 C A 0.0000
87 A A -0.4487
88 L A 0.1064
89 S A 0.0000
90 Q A -0.3863
91 V A 1.1547
92 R A 0.0406
93 G A 0.0000
94 P A 0.0000
95 T A -0.7309
96 C A 0.0000
97 A A 0.0000
98 R A -2.3758
99 R A -2.9942
100 L A 0.0000
101 V A -2.0694
102 N A -3.4701
103 Y A -3.1081
104 L A 0.0000
105 D A -4.5638
106 E A -4.3639
107 K A -4.5275
108 K A -4.7542
109 E A -4.1348
110 D A -3.6473
111 T A 0.0000
112 G A -2.3395
113 I A 0.0000
114 K A -2.6533
115 N A -1.8416
116 I A 0.0000
117 M A 0.2515
118 I A 0.0000
119 L A 0.0000
120 E A -0.9783
121 R A -1.3448
122 G A 0.0000
123 F A 0.0000
124 N A -2.0377
125 G A 0.0000
126 W A 0.0000
127 E A -2.6455
128 A A -1.4721
129 S A -1.1438
130 G A -1.1712
131 K A -0.9490
132 P A -0.3815
133 V A -0.7991
134 C A 0.0000
135 R A -2.1280
136 C A -1.5462
137 A A -1.0308
138 E A -1.5230
139 V A 0.4748
140 P A -0.2144
141 C A 0.0000
142 K A -2.3877
143 G A -1.9503
144 D A -2.1590
145 C A -1.0314
146 A A -0.6894
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 -0.8391 6.8632 View CSV PDB
4.5 -0.9141 6.8669 View CSV PDB
5.0 -1.0038 6.8772 View CSV PDB
5.5 -1.0877 6.9011 View CSV PDB
6.0 -1.1457 6.9428 View CSV PDB
6.5 -1.1686 6.9977 View CSV PDB
7.0 -1.1622 7.059 View CSV PDB
7.5 -1.1387 7.1226 View CSV PDB
8.0 -1.1057 7.1868 View CSV PDB
8.5 -1.0648 7.2506 View CSV PDB
9.0 -1.0132 7.3126 View CSV PDB