Project name: aaf26df28edf220

Status: done

Started: 2026-08-11 04:59:40
Chain sequence(s) A: MNFLLSWVHWSLALLLYLHHAKWSQAAPMAEGGGQNHHEVVKFMDVYQRSYCHPIETLVDIFQEYPDEIEYIFKPSCVPLMRCGGCCNDEGLECVPTEESNITMQIMRIKPHQGQHIGEMSFLQHNKCECRPKKDRARQENPCGPCSERRKHLFVQDPQTCKCSCKNTDSRCKARQLELNERTCRCDKPRR
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:41)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/aaf26df28edf220/tmp/folded.pdb                (00:03:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:08)
Show buried residues
Minimal score value
-4.6535
Maximal score value
3.5355
Average score
-1.1318
Total score value
-216.1736
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 1.5643
2 N A 1.1970
3 F A 3.1518
4 L A 3.5355
5 L A 3.1099
6 S A 2.3908
7 W A 3.0689
8 V A 2.7550
9 H A 1.4681
10 W A 2.4395
11 S A 2.0889
12 L A 2.6455
13 A A 2.4157
14 L A 2.6726
15 L A 2.7411
16 L A 2.5310
17 Y A 2.4811
18 L A 1.9343
19 H A 0.3862
20 H A -0.2125
21 A A -0.3534
22 K A -1.4422
23 W A -0.2792
24 S A -0.6742
25 Q A -1.4719
26 A A -0.5579
27 A A -0.3149
28 P A -0.6209
29 M A 0.0002
30 A A -0.8170
31 E A -1.9791
32 G A -1.5792
33 G A -1.7464
34 G A -2.3254
35 Q A -2.6656
36 N A -3.1353
37 H A -2.8006
38 H A -2.2115
39 E A -1.7338
40 V A 1.0996
41 V A 1.9358
42 K A 0.8746
43 F A 2.4944
44 M A 1.4231
45 D A 0.2234
46 V A 1.3522
47 Y A 0.5535
48 Q A -1.0011
49 R A -1.8621
50 S A -0.6780
51 Y A -0.6412
52 C A 0.0000
53 H A -1.8282
54 P A -1.1326
55 I A -0.0066
56 E A -1.0357
57 T A 0.1282
58 L A 1.2253
59 V A 0.3218
60 D A -0.1730
61 I A 0.0000
62 F A 0.1966
63 Q A -1.3345
64 E A -0.9164
65 Y A -0.4915
66 P A -0.8157
67 D A -1.6718
68 E A -0.5840
69 I A 0.7853
70 E A -0.8495
71 Y A 0.0206
72 I A 1.0305
73 F A 0.0000
74 K A -1.4223
75 P A -1.1851
76 S A -0.2543
77 C A 0.0429
78 V A 0.0000
79 P A 0.0788
80 L A 0.0000
81 M A -0.7488
82 R A -0.7796
83 C A -1.0566
84 G A -0.5359
85 G A -0.6146
86 C A -0.8972
87 C A -1.7505
88 N A -2.3581
89 D A -3.5826
90 E A -3.4617
91 G A -3.2951
92 L A -3.2600
93 E A -3.4602
94 C A -1.4131
95 V A -1.4380
96 P A -1.9278
97 T A -1.7710
98 E A -2.5664
99 E A -2.7727
100 S A -1.6837
101 N A -1.3513
102 I A 0.0363
103 T A -0.6632
104 M A -0.9954
105 Q A -1.7874
106 I A 0.0000
107 M A -0.6763
108 R A -0.8996
109 I A -0.6778
110 K A -1.2962
111 P A -1.3998
112 H A -1.9262
113 Q A -2.1766
114 G A -1.9926
115 Q A -1.7369
116 H A -1.0390
117 I A 0.0665
118 G A -0.9111
119 E A -2.0875
120 M A 0.0000
121 S A -0.7829
122 F A 0.0000
123 L A -0.4951
124 Q A -1.5095
125 H A -2.2389
126 N A -2.8635
127 K A -3.0561
128 C A -2.3023
129 E A -2.1083
130 C A -2.1434
131 R A -2.9087
132 P A -3.2321
133 K A -4.2840
134 K A -4.4845
135 D A -4.6535
136 R A -4.6274
137 A A -3.2655
138 R A -4.6457
139 Q A -4.2455
140 E A -4.0975
141 N A -3.1827
142 P A -1.8871
143 C A 0.0000
144 G A -1.3154
145 P A -1.4538
146 C A -1.1917
147 S A -2.4766
148 E A -3.4893
149 R A -3.5820
150 R A -3.1244
151 K A -3.2181
152 H A -2.1997
153 L A -1.4825
154 F A -1.0820
155 V A 0.2858
156 Q A -0.8683
157 D A -1.3435
158 P A -1.5230
159 Q A -1.9527
160 T A -1.3887
161 C A -1.4390
162 K A -1.7730
163 C A -0.5972
164 S A -0.8530
165 C A -1.3499
166 K A -1.9419
167 N A -1.6354
168 T A -2.0949
169 D A -2.6898
170 S A -2.2071
171 R A -2.5639
172 C A 0.0000
173 K A -3.6288
174 A A -2.5259
175 R A -3.4273
176 Q A -3.2951
177 L A -3.4732
178 E A -3.8503
179 L A -2.7851
180 N A -2.7334
181 E A -3.4993
182 R A -2.9418
183 T A -1.9427
184 C A 0.0000
185 R A -2.7417
186 C A -2.7050
187 D A -2.6980
188 K A -3.6125
189 P A -3.0152
190 R A -3.4305
191 R A -2.9743
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 -0.9482 6.2414 View CSV PDB
4.5 -1.0411 6.2414 View CSV PDB
5.0 -1.149 6.2414 View CSV PDB
5.5 -1.2457 6.2414 View CSV PDB
6.0 -1.308 6.2414 View CSV PDB
6.5 -1.3214 6.2492 View CSV PDB
7.0 -1.2888 6.2717 View CSV PDB
7.5 -1.228 6.2798 View CSV PDB
8.0 -1.1532 6.2825 View CSV PDB
8.5 -1.0691 6.2834 View CSV PDB
9.0 -0.9762 6.2837 View CSV PDB