Project name: b4c7620ab7fd43a

Status: done

Started: 2026-05-31 21:50:59
Chain sequence(s) A: MYSEKICQIDRLIHYSSWLRNHSQFQGYVGQRGGRSQVSRYPAENSYSRSSGLLSPLDADWLGGPVVKKAKGSDMIVPGPSYKGKVFFMRPTFDGYVGWGCSSGKSRTESGELCSSDSGLSSGLLPADRVLEIGDVACQPMTPI
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                                          (00:01:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b4c7620ab7fd43a/tmp/folded.pdb                (00:01:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:11)
Show buried residues
Minimal score value
-2.8131
Maximal score value
1.9877
Average score
-0.6241
Total score value
-89.8679
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
24 M A 0.8704
25 Y A 1.0577
26 S A -0.2131
27 E A -1.3845
28 K A -0.9630
29 I A -0.5391
30 C A -0.7819
31 Q A -1.7065
32 I A 0.0000
33 D A -1.7301
34 R A -2.6133
35 L A 0.0000
36 I A -0.2363
37 H A 0.0000
38 Y A 0.0000
39 S A 0.0000
40 S A 0.0000
41 W A 0.0000
42 L A 0.0000
43 R A -2.5098
44 N A -2.6442
45 H A -2.3725
46 S A -2.0201
47 Q A -2.6088
48 F A 0.0000
49 Q A -1.7457
50 G A -0.3629
51 Y A 0.9987
52 V A 0.0000
53 G A 0.0000
54 Q A -1.3294
55 R A -2.3869
56 G A -2.3226
57 G A -2.0750
58 R A -1.5836
59 S A -1.6489
60 Q A -2.3348
61 V A 0.0000
62 S A -1.0709
63 R A -0.9984
64 Y A 0.0135
65 P A -0.6695
66 A A -1.0453
67 E A -2.1234
68 N A -1.6122
69 S A -0.8639
70 Y A -0.1957
71 S A -1.3337
72 R A -2.0731
73 S A -0.9677
74 S A -0.7813
75 G A -0.5335
76 L A 0.0560
77 L A 0.2503
78 S A 0.0894
79 P A 0.0000
80 L A 0.0000
81 D A 0.0000
82 A A 0.0000
83 D A 0.0489
84 W A 0.1759
85 L A 0.3333
86 G A -0.2412
87 G A -0.3237
88 P A 0.2285
89 V A 0.9750
90 V A 0.0000
91 K A -1.9734
92 K A -2.6033
93 A A 0.0000
94 K A -2.5573
95 G A -1.3457
96 S A -0.9128
97 D A -0.8471
98 M A 0.3025
99 I A 0.3188
100 V A 0.1758
101 P A -0.0274
102 G A -0.1373
103 P A -0.6306
104 S A -1.4712
105 Y A 0.0000
106 K A -2.7090
107 G A -2.0070
108 K A -1.6366
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 M A 0.0000
113 R A -0.0587
114 P A -0.0415
115 T A 0.2671
116 F A 1.0524
117 D A -0.9923
118 G A -0.3156
119 Y A -0.2556
120 V A 0.0000
121 G A 0.0000
122 W A -0.7777
123 G A -0.3572
124 C A 0.0000
125 S A -1.3126
126 S A -1.2324
127 G A -1.4064
128 K A -1.5207
129 S A 0.0000
130 R A 0.0000
131 T A -1.8856
132 E A -2.8131
133 S A -1.6769
134 G A 0.0000
135 E A -1.0952
136 L A 0.3322
137 C A -0.4809
138 S A -0.7651
139 S A -1.1917
140 D A -1.3824
141 S A -1.0798
142 G A -1.0068
143 L A 0.0000
144 S A -0.8079
145 S A -0.2014
146 G A -0.0696
147 L A 0.4045
148 L A 0.0000
149 P A -1.2694
150 A A 0.0000
151 D A -2.3873
152 R A -1.5644
153 V A 0.0000
154 L A 0.0000
155 E A 0.0000
156 I A 0.0000
157 G A -0.5123
158 D A -0.6840
159 V A 0.1398
160 A A 0.1119
161 C A -0.2175
162 Q A -0.9335
163 P A -0.3972
164 M A 0.7717
165 T A 0.7382
166 P A 0.9298
167 I A 1.9877
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 -0.5631 4.4619 View CSV PDB
4.5 -0.6176 4.2982 View CSV PDB
5.0 -0.6824 4.1045 View CSV PDB
5.5 -0.7461 3.9417 View CSV PDB
6.0 -0.796 3.9417 View CSV PDB
6.5 -0.8212 3.9417 View CSV PDB
7.0 -0.8219 3.9417 View CSV PDB
7.5 -0.808 3.9417 View CSV PDB
8.0 -0.787 3.9417 View CSV PDB
8.5 -0.7602 3.9417 View CSV PDB
9.0 -0.7269 3.9417 View CSV PDB