Project name: d1d41aa9b3707d2 [mutate: LT88A] [mutate: VN89A]

Status: done

Started: 2026-08-09 11:05:08
Chain sequence(s) A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRKGRSQVSYYPAENSYSRWSGLLSPCDADWLGMTVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVAWGCSSGKSRTESGEYCSSDSGTSSGLLPADRVLWIGDVACQ
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 VN89A
Energy difference between WT (input) and mutated protein (by FoldX) -1.02109 kcal/mol
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:01)
[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]       FoldX:    Building mutant model                                                       (00:00:39)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f53ecfb75bb0af0/tmp/folded.pdb                (00:00:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:14)
Show buried residues
Minimal score value
-3.0511
Maximal score value
1.4094
Average score
-0.7053
Total score value
-100.8617
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
20 P A -0.4631
21 H A -0.6021
22 L A 0.3317
23 L A 1.3711
24 G A 0.7870
25 Y A 1.4094
26 S A 0.3858
27 E A -0.4134
28 K A 0.2007
29 I A 0.6539
30 C A -0.1490
31 Q A -0.8780
32 I A 0.0000
33 D A -2.4062
34 R A -2.9430
35 L A 0.0000
36 I A -0.3730
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.5990
41 W A -0.9618
42 L A 0.0000
43 R A -3.0511
44 N A -2.5755
45 H A -2.0310
46 S A -1.8802
47 Q A -2.6644
48 F A 0.0000
49 Q A -1.9180
50 G A -0.4539
51 Y A 0.9534
52 V A 0.0000
53 G A -1.7714
54 Q A -1.5882
55 R A -2.7603
56 K A -3.0466
57 G A -2.8672
58 R A -2.2773
59 S A -1.9895
60 Q A -2.0542
61 V A 0.0000
62 S A -0.4279
63 Y A 0.0093
64 Y A 0.5673
65 P A -0.6204
66 A A -0.8832
67 E A -2.2606
68 N A -2.2350
69 S A -1.2129
70 Y A -0.2229
71 S A -1.0720
72 R A -1.5877
73 W A 0.2744
74 S A -0.3230
75 G A -0.1278
76 L A 0.2811
77 L A 0.1879
78 S A -0.0159
79 P A -0.0118
80 C A 0.0000
81 D A 0.0000
82 A A 0.0000
83 D A -0.1899
84 W A 0.2536
85 L A 0.5370
86 G A -0.2572
87 M A -0.1467
88 T A -0.6067
89 N A -1.5576 mutated: VN89A
90 V A -1.1886
91 K A -2.5839
92 K A -2.7890
93 A A -1.9559
94 K A -2.4287
95 G A -1.4437
96 S A -0.7971
97 D A -0.4548
98 M A 0.5730
99 I A 0.6065
100 V A 0.5012
101 P A 0.0118
102 G A 0.0109
103 P A -0.4303
104 S A -1.3904
105 Y A 0.0000
106 K A -2.6753
107 G A -1.9720
108 K A -1.6195
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A -0.2815
113 R A -0.3090
114 P A -0.0536
115 T A 0.2107
116 F A 1.0535
117 D A -1.0076
118 G A -0.7643
119 Y A -0.7621
120 V A 0.0000
121 A A 0.0000
122 W A -0.3945
123 G A -0.1289
124 C A 0.0000
125 S A -1.2832
126 S A -1.3756
127 G A -1.4441
128 K A -1.4540
129 S A 0.0000
130 R A 0.0000
131 T A -1.9162
132 E A -2.8135
133 S A -1.7409
134 G A 0.0000
135 E A -1.2833
136 Y A 0.0760
137 C A -0.6209
138 S A -0.8035
139 S A -1.1830
140 D A -1.7310
141 S A -1.2376
142 G A -1.2031
143 T A -0.9670
144 S A -0.8503
145 S A -0.1389
146 G A -0.0366
147 L A 0.7181
148 L A 0.0000
149 P A -1.3683
150 A A 0.0000
151 D A -2.5132
152 R A -1.7283
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.0000
157 G A -0.7077
158 D A -1.3312
159 V A -0.0103
160 A A 0.0163
161 C A -0.1859
162 Q A -1.0084
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 -0.6593 4.3801 View CSV PDB
4.5 -0.7234 4.2029 View CSV PDB
5.0 -0.7976 4.0029 View CSV PDB
5.5 -0.8691 3.7942 View CSV PDB
6.0 -0.9251 3.5827 View CSV PDB
6.5 -0.9559 3.3707 View CSV PDB
7.0 -0.9632 3.1594 View CSV PDB
7.5 -0.9573 2.9513 View CSV PDB
8.0 -0.945 2.753 View CSV PDB
8.5 -0.9263 2.5801 View CSV PDB
9.0 -0.8979 2.4558 View CSV PDB