Project name: design6 [mutate: IT144A] [mutate: TN144A]

Status: done

Started: 2026-08-08 12:15:27
Chain sequence(s) A: MYSEKICQIDRLIHFSSWLRNHSQFQGYVGQRGGRSQVSRYPAENSYSRSSGLLSPLQADWLGGPVVKKAKGSDMIVPGPSYKGKVFFWRPTFDGYVGWGCSSGKSRTESGELCSSDSGLSSGLLPADRVLEIGDVACQPMTPT
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
Mutated residues TN144A
Energy difference between WT (input) and mutated protein (by FoldX) -0.195785 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:00:35)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:37)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/3bc115807fc528a/tmp/folded.pdb                (00:00:37)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:08)
Show buried residues
Minimal score value
-3.2575
Maximal score value
1.2818
Average score
-0.6995
Total score value
-100.7345
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 1.0312
2 Y A 1.2818
3 S A 0.0749
4 E A -1.1916
5 K A -0.4834
6 I A -0.1191
7 C A -0.9736
8 Q A -1.2874
9 I A 0.0000
10 D A -2.6754
11 R A -2.8120
12 L A 0.0000
13 I A -0.2846
14 H A 0.0000
15 F A 0.0000
16 S A 0.0000
17 S A -0.9313
18 W A 0.0000
19 L A 0.0000
20 R A -3.2575
21 N A -2.9359
22 H A -2.3537
23 S A -2.0713
24 Q A -2.5948
25 F A 0.0000
26 Q A -2.0247
27 G A -0.5851
28 Y A 0.3595
29 V A 0.0000
30 G A -1.6759
31 Q A -1.6447
32 R A -2.4868
33 G A -2.3945
34 G A -2.6100
35 R A -2.2324
36 S A -1.8752
37 Q A -1.9961
38 V A -1.2326
39 S A -0.9239
40 R A -0.8016
41 Y A -0.2921
42 P A -0.6946
43 A A -0.9156
44 E A -2.0479
45 N A 0.0000
46 S A -0.9169
47 Y A -0.4121
48 S A -1.3485
49 R A -2.0597
50 S A -0.9792
51 S A -1.0513
52 G A -0.5873
53 L A -0.1730
54 L A 0.1309
55 S A 0.0000
56 P A 0.0000
57 L A 0.0000
58 Q A 0.0000
59 A A 0.0000
60 D A 0.1085
61 W A 0.3550
62 L A 0.5775
63 G A -0.2544
64 G A -0.3571
65 P A 0.2322
66 V A 0.9906
67 V A 0.0000
68 K A -1.5652
69 K A -2.6213
70 A A -2.0196
71 K A -2.5253
72 G A -1.4995
73 S A -0.8864
74 D A -0.8077
75 M A 0.4331
76 I A 0.2622
77 V A 0.3925
78 P A -0.3760
79 G A -0.4875
80 P A 0.0000
81 S A -1.4041
82 Y A 0.0000
83 K A -2.5381
84 G A -1.8851
85 K A -1.5488
86 V A 0.0000
87 F A 0.0000
88 F A 0.0000
89 W A 0.0000
90 R A 0.0639
91 P A 0.0213
92 T A 0.3640
93 F A 1.0535
94 D A -0.8928
95 G A -0.2548
96 Y A -0.1764
97 V A 0.0000
98 G A 0.0000
99 W A 0.0000
100 G A -1.0689
101 C A 0.0000
102 S A -1.4260
103 S A -1.4850
104 G A -1.1872
105 K A -1.1449
106 S A 0.0000
107 R A 0.0000
108 T A -1.7520
109 E A -2.7563
110 S A -1.6590
111 G A 0.0000
112 E A -1.2422
113 L A 0.1232
114 C A -0.3612
115 S A -0.6128
116 S A -0.8155
117 D A -1.1130
118 S A -0.9380
119 G A -0.8537
120 L A 0.0000
121 S A -0.6630
122 S A -0.2390
123 G A -0.0976
124 L A 0.5218
125 L A 0.0000
126 P A -1.1079
127 A A 0.0000
128 D A -2.1959
129 R A -1.5469
130 V A 0.0000
131 L A 0.0000
132 E A 0.0000
133 I A 0.0000
134 G A -0.4662
135 D A -0.7634
136 V A 0.0540
137 A A -0.0399
138 C A -0.3786
139 Q A -1.0140
140 P A -0.4238
141 M A 0.2992
142 T A -0.1703
143 P A -0.6392
144 N A -1.2705 mutated: TN144A
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 -0.604 4.3217 View CSV PDB
4.5 -0.6637 4.1392 View CSV PDB
5.0 -0.7328 3.9389 View CSV PDB
5.5 -0.8006 3.7321 View CSV PDB
6.0 -0.8553 3.5234 View CSV PDB
6.5 -0.8873 3.3144 View CSV PDB
7.0 -0.8968 3.1066 View CSV PDB
7.5 -0.892 2.9031 View CSV PDB
8.0 -0.8792 2.7122 View CSV PDB
8.5 -0.8595 2.552 View CSV PDB
9.0 -0.8313 2.4476 View CSV PDB