Project name: c89a986ac2698fe

Status: done

Started: 2026-01-01 07:18:37
Chain sequence(s) A: EKTLCDVCLKECSEFSAALNELKEDLETNAKELAGMKKNNNAVAFYAYLSKSLPLNSVSKHTTLKYDLVDLNLGNGYDKQTGLFTAPSNGLYVFNVATGAQDSSHSCLELAVNGVVKDLTWADSMDHVDRAFATTATPMSLNENDKVLARLGEAHGGNELESNKYLRTSFSGFKVQ
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage No
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.  (00:00:02)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:02)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c89a986ac2698fe/tmp/folded.pdb                (00:00:02)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:53)
Show buried residues
Minimal score value
-3.9184
Maximal score value
1.5002
Average score
-0.8654
Total score value
-152.3117
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 E A -2.6075
2 K A -2.2206
3 T A -0.3898
4 L A 1.4744
5 C A 1.2379
6 D A -0.5635
7 V A 0.4089
8 C A 0.6270
9 L A 0.9171
10 K A -1.4563
11 E A -1.6856
12 C A 0.0269
13 S A -0.6024
14 E A -1.4504
15 F A 0.7141
16 S A 0.0845
17 A A -0.5146
18 A A -0.0280
19 L A 0.2553
20 N A -1.9714
21 E A -2.5372
22 L A -0.9681
23 K A -2.9619
24 E A -3.9184
25 D A -3.2942
26 L A -2.0182
27 E A -3.2949
28 T A -2.8925
29 N A -2.8815
30 A A -1.8572
31 K A -2.9005
32 E A -2.7431
33 L A -0.9290
34 A A -1.7288
35 G A -2.1250
36 M A -1.5775
37 K A -3.1332
38 K A -3.4910
39 N A -3.4721
40 N A -3.4387
41 N A -2.9723
42 A A -1.1673
43 V A 0.0000
44 A A 0.7352
45 F A 0.0000
46 Y A 0.7037
47 A A 0.0000
48 Y A -0.7137
49 L A 0.0000
50 S A -1.3569
51 K A -2.1641
52 S A -1.1898
53 L A -0.7418
54 P A -1.2574
55 L A 0.0000
56 N A -1.8116
57 S A -0.9318
58 V A -0.7721
59 S A -1.4332
60 K A -2.2324
61 H A -1.6686
62 T A -1.0121
63 T A -0.8084
64 L A 0.0000
65 K A -2.7078
66 Y A 0.0000
67 D A -2.2219
68 L A -0.3460
69 V A -0.2196
70 D A -0.9499
71 L A 0.2406
72 N A -0.1309
73 L A 0.4320
74 G A -0.9030
75 N A -1.3591
76 G A -1.0448
77 Y A 0.0000
78 D A -2.5214
79 K A -2.8676
80 Q A -2.7310
81 T A -1.7919
82 G A 0.0000
83 L A -1.0992
84 F A 0.0000
85 T A -1.9628
86 A A 0.0000
87 P A -2.1963
88 S A -2.3358
89 N A -2.7484
90 G A -1.0892
91 L A 0.4558
92 Y A 0.0000
93 V A 0.6969
94 F A 0.0000
95 N A -0.2169
96 V A 0.0000
97 A A 0.4165
98 T A 0.0000
99 G A 0.0000
100 A A 0.0000
101 Q A -1.3602
102 D A -1.7756
103 S A -1.7691
104 S A 0.0000
105 H A -0.7447
106 S A 0.0000
107 C A 0.0000
108 L A 0.0000
109 E A 0.0000
110 L A 0.0000
111 A A 0.0000
112 V A 0.0000
113 N A -1.4998
114 G A -0.5107
115 V A 0.9920
116 V A 0.4602
117 K A -0.9560
118 D A -0.2609
119 L A 1.1284
120 T A 0.0000
121 W A 1.5002
122 A A 0.0000
123 D A -0.9102
124 S A 0.0000
125 M A -0.8997
126 D A -1.9769
127 H A -1.7563
128 V A -0.3340
129 D A -2.3092
130 R A -1.5491
131 A A -0.1970
132 F A 1.4923
133 A A 1.2281
134 T A 0.6204
135 T A 0.1676
136 A A -0.0367
137 T A -0.3124
138 P A 0.0332
139 M A 0.0184
140 S A -0.3462
141 L A 0.0000
142 N A -3.2663
143 E A -3.8724
144 N A -3.3334
145 D A -2.9689
146 K A -2.5717
147 V A 0.0000
148 L A -0.4854
149 A A 0.0000
150 R A -0.8425
151 L A 0.0000
152 G A 0.0000
153 E A -2.4236
154 A A -1.1109
155 H A -1.2976
156 G A -1.2383
157 G A -1.7878
158 N A -2.1655
159 E A -1.6359
160 L A 0.0000
161 E A 0.0000
162 S A 0.0000
163 N A -1.3141
164 K A -1.5045
165 Y A 0.2285
166 L A 0.0512
167 R A -0.7395
168 T A 0.0000
169 S A 0.0000
170 F A 0.0000
171 S A 0.5042
172 G A 0.0000
173 F A 1.3561
174 K A 0.2340
175 V A 0.6791
176 Q A -1.0393
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 -0.4412 4.4347 View CSV PDB
4.5 -0.5383 4.3819 View CSV PDB
5.0 -0.6606 4.3279 View CSV PDB
5.5 -0.7834 4.2771 View CSV PDB
6.0 -0.8778 4.2304 View CSV PDB
6.5 -0.9216 4.1844 View CSV PDB
7.0 -0.9142 4.1352 View CSV PDB
7.5 -0.8732 4.0829 View CSV PDB
8.0 -0.8146 4.0321 View CSV PDB
8.5 -0.7438 3.9905 View CSV PDB
9.0 -0.6603 3.9647 View CSV PDB