Project name: bffc78dda1604de

Status: done

Started: 2026-02-17 16:24:48
Chain sequence(s) A: MAQVGQVADDATAKVRESQITKELDGLISDTMDEINTYSEGIKTKLGPYTQDAQRRFSTEVSAISEKLKTDMEDTKSKVIQYTGDIRMMFDQNLEEVRTRVSMYLRKMKKRLNKDTEELKRKMSTYAEEVRSQTNQKAGAIRDSVEPIISNVRDRSQQRLQALKQAMDEQGKTVRDQLN
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:03)
[INFO]       runJob:   FoldX not utilized. Treating input pdb file as it was already optimized.    (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:00:04)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bffc78dda1604de/tmp/folded.pdb                (00:00:04)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:40)
Show buried residues
Minimal score value
-4.2785
Maximal score value
1.4691
Average score
-1.6245
Total score value
-290.7786
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 1.0460
2 A A 0.3787
3 Q A -0.0468
4 V A 1.4691
5 G A -0.0929
6 Q A -1.0311
7 V A 0.4823
8 A A -0.5109
9 D A -1.7092
10 D A -2.3277
11 A A -1.0219
12 T A -0.8510
13 A A -1.3841
14 K A -1.9643
15 V A -0.0347
16 R A -1.0790
17 E A -1.5284
18 S A -1.4746
19 Q A -2.4428
20 I A 0.0000
21 T A -2.0208
22 K A -3.4734
23 E A -3.5017
24 L A 0.0000
25 D A -2.5540
26 G A -2.0958
27 L A 0.0000
28 I A 0.0000
29 S A -1.7137
30 D A -2.1736
31 T A 0.0000
32 M A -1.9846
33 D A -2.6538
34 E A -1.7773
35 I A 0.0000
36 N A -2.5449
37 T A -1.7991
38 Y A -1.2338
39 S A -1.8738
40 E A -2.5722
41 G A -1.6906
42 I A 0.0000
43 K A -2.1163
44 T A -1.5982
45 K A -1.7310
46 L A 0.0000
47 G A -1.2137
48 P A -0.8170
49 Y A -1.1557
50 T A -1.6620
51 Q A -2.9267
52 D A -3.5281
53 A A -2.6588
54 Q A -3.0243
55 R A -3.8796
56 R A -3.4326
57 F A 0.0000
58 S A -2.0277
59 T A -1.4427
60 E A -1.5439
61 V A 0.0000
62 S A -1.3670
63 A A -1.2539
64 I A 0.0000
65 S A -1.9008
66 E A -2.9029
67 K A -2.6172
68 L A 0.0000
69 K A -2.6013
70 T A -2.1045
71 D A -1.9892
72 M A 0.0000
73 E A -1.8972
74 D A -1.5745
75 T A 0.0000
76 K A -1.3378
77 S A -1.1365
78 K A -1.2804
79 V A 0.0000
80 I A -0.5442
81 Q A -1.2897
82 Y A -0.7780
83 T A 0.0000
84 G A -0.5745
85 D A 0.1056
86 I A -0.0674
87 R A -0.0403
88 M A 1.1999
89 M A 0.7055
90 F A 0.4829
91 D A -1.5563
92 Q A -2.2123
93 N A -1.8844
94 L A -1.7188
95 E A -2.8243
96 E A -2.5988
97 V A 0.0000
98 R A -1.6897
99 T A -1.3843
100 R A -1.5624
101 V A 0.0000
102 S A -1.0757
103 M A -0.6312
104 Y A -1.2135
105 L A 0.0000
106 R A -3.0256
107 K A -2.8013
108 M A 0.0000
109 K A -3.0757
110 K A -3.7519
111 R A -3.3100
112 L A 0.0000
113 N A -2.7872
114 K A -3.2090
115 D A 0.0000
116 T A 0.0000
117 E A -2.8798
118 E A -2.5616
119 L A 0.0000
120 K A -2.7464
121 R A -2.8356
122 K A -2.1273
123 M A 0.0000
124 S A -2.3252
125 T A -2.0521
126 Y A 0.0000
127 A A 0.0000
128 E A -3.4494
129 E A -2.4677
130 V A 0.0000
131 R A -4.2785
132 S A -2.8160
133 Q A -2.7176
134 T A -2.8725
135 N A -3.2060
136 Q A -3.2000
137 K A -3.3039
138 A A -3.5772
139 G A -2.8921
140 A A -2.1084
141 I A 0.0000
142 R A -3.7635
143 D A -3.2324
144 S A -2.0701
145 V A 0.0000
146 E A -2.7056
147 P A -1.7151
148 I A -1.0190
149 I A 0.0000
150 S A -1.9167
151 N A -2.4600
152 V A 0.0000
153 R A -2.9293
154 D A -3.5035
155 R A -4.0088
156 S A 0.0000
157 Q A -2.9656
158 Q A -3.4196
159 R A -3.2299
160 L A 0.0000
161 Q A -2.8776
162 A A -2.2398
163 L A 0.0000
164 K A -2.8846
165 Q A -2.8295
166 A A -2.4063
167 M A -2.0746
168 D A -2.8196
169 E A -3.4016
170 Q A -2.4419
171 G A -2.5208
172 K A -3.4131
173 T A -2.4847
174 V A -2.0036
175 R A -2.8049
176 D A -3.2363
177 Q A -2.4534
178 L A -1.1272
179 N A -1.7822
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -1.664 2.675 View CSV PDB
4.5 -1.7795 2.4954 View CSV PDB
5.0 -1.9184 2.2911 View CSV PDB
5.5 -2.0562 2.0774 View CSV PDB
6.0 -2.1676 1.9236 View CSV PDB
6.5 -2.236 1.8874 View CSV PDB
7.0 -2.2616 1.8514 View CSV PDB
7.5 -2.2576 1.8158 View CSV PDB
8.0 -2.2363 1.7818 View CSV PDB
8.5 -2.201 1.7669 View CSV PDB
9.0 -2.1475 1.7669 View CSV PDB