Project name: b373e80cf430df6

Status: done

Started: 2025-07-21 17:48:11
Chain sequence(s) A: MRSLLILVLCFLPLAALGKVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
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]                                                (00:00:01)
[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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b373e80cf430df6/tmp/folded.pdb                (00:01:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:38)
Show buried residues
Minimal score value
-3.6249
Maximal score value
4.7007
Average score
-0.6032
Total score value
-88.6765
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 0.2185
2 R A -0.7616
3 S A 0.5958
4 L A 2.5981
5 L A 3.6853
6 I A 4.7007
7 L A 4.6502
8 V A 4.6164
9 L A 4.3281
10 C A 3.6623
11 F A 3.9679
12 L A 3.3023
13 P A 1.9710
14 L A 2.5472
15 A A 1.4477
16 A A 0.6732
17 L A 1.1247
18 G A -0.1639
19 K A -0.2437
20 V A 0.5382
21 F A 0.0000
22 G A -0.8073
23 R A -1.0752
24 C A -0.9217
25 E A -1.1438
26 L A 0.0000
27 A A 0.0000
28 A A -1.1278
29 A A -1.3717
30 M A 0.0000
31 K A -2.1238
32 R A -2.3875
33 H A -1.8900
34 G A -1.8439
35 L A 0.0000
36 D A -2.1681
37 N A -2.2369
38 Y A -1.7252
39 R A -2.3697
40 G A -1.7681
41 Y A -1.1582
42 S A -1.2995
43 L A 0.0000
44 G A 0.0000
45 N A -0.9921
46 W A 0.0000
47 V A 0.0000
48 C A 0.0000
49 A A 0.0000
50 A A 0.0000
51 K A -1.2733
52 F A -0.6055
53 E A -0.4705
54 S A 0.0000
55 N A -1.3520
56 F A 0.0000
57 N A -0.7209
58 T A 0.0000
59 Q A -0.7469
60 A A -0.9170
61 T A -1.2867
62 N A -1.9757
63 R A -2.8042
64 N A -2.1745
65 T A -1.6416
66 D A -2.3413
67 G A -1.8939
68 S A 0.0000
69 T A 0.0000
70 D A -1.2440
71 Y A 0.0000
72 G A 0.0000
73 I A 0.0000
74 L A 0.0000
75 Q A -0.5693
76 I A 0.0000
77 N A -0.7520
78 S A 0.0000
79 R A -1.3267
80 W A -0.2784
81 W A 0.0000
82 C A 0.0000
83 N A -2.1870
84 D A -1.7737
85 G A -1.9170
86 R A -2.5122
87 T A 0.0000
88 P A -1.6863
89 G A -1.4538
90 S A -1.8000
91 R A -2.1263
92 N A -1.5733
93 L A -0.7966
94 C A -1.0929
95 N A -1.5065
96 I A -0.6687
97 P A -0.9300
98 C A 0.0000
99 S A -0.4764
100 A A -0.4221
101 L A 0.0000
102 L A -0.5141
103 S A -0.4580
104 S A -0.7103
105 D A -1.7268
106 I A 0.0000
107 T A -1.1941
108 A A -0.7560
109 S A 0.0000
110 V A 0.0000
111 N A -1.7325
112 C A 0.0000
113 A A 0.0000
114 K A -1.8272
115 K A -2.1523
116 I A 0.0000
117 V A 0.0000
118 S A -2.0442
119 D A -2.5954
120 G A -1.9062
121 N A -1.6657
122 G A -1.7165
123 M A 0.0000
124 N A -1.6591
125 A A -0.7164
126 W A 0.0000
127 V A 0.3754
128 A A -0.9946
129 W A 0.0000
130 R A -3.1523
131 N A -3.0363
132 R A -3.1362
133 C A 0.0000
134 K A -3.6249
135 G A -2.3083
136 T A -2.2269
137 D A -2.4014
138 V A -1.8427
139 Q A -1.9503
140 A A -1.3803
141 W A -0.8766
142 I A -0.8755
143 R A -1.8662
144 G A -1.3501
145 C A -1.0683
146 R A -1.3945
147 L A 0.0576
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 -0.4872 7.6042 View CSV PDB
4.5 -0.5259 7.6042 View CSV PDB
5.0 -0.5652 7.6042 View CSV PDB
5.5 -0.6011 7.6042 View CSV PDB
6.0 -0.6298 7.6042 View CSV PDB
6.5 -0.6491 7.6042 View CSV PDB
7.0 -0.6603 7.6042 View CSV PDB
7.5 -0.665 7.6042 View CSV PDB
8.0 -0.6625 7.6042 View CSV PDB
8.5 -0.6517 7.6042 View CSV PDB
9.0 -0.6331 7.6042 View CSV PDB