Project name: bb72932cb5a9838

Status: done

Started: 2026-02-24 16:32:01
Chain sequence(s) A: MENNGLTVQCLIKSNKKLDISGGGLPRGSVFRATKIHLHWGSNNSVGSEHKFNGKSFPLEMHVLHYNTKYNGFDAAANKSDGIASVAVLFEQSNEDNPQLSAITQLLSNVSYEGKFVDIDSLSVTSLLPSDSAKFYRYHGSFTTPGCKENVEWIIFKTPATISGRQLELFRQLYRVNSTVTIQNTKPQLLVNNFRPVQLLNQRIIRRNF
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]                                                (00:00:02)
[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 globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:18)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/bb72932cb5a9838/tmp/folded.pdb                (00:04:18)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:26)
Show buried residues
Minimal score value
-3.4489
Maximal score value
1.9234
Average score
-0.7247
Total score value
-151.4528
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 0.0195
2 E A -0.4817
3 N A 0.0000
4 N A -0.9248
5 G A 0.0000
6 L A -0.1070
7 T A 0.0000
8 V A 0.0000
9 Q A 0.1135
10 C A 0.0000
11 L A 0.3057
12 I A -0.4301
13 K A -2.0795
14 S A -2.3526
15 N A -2.8954
16 K A -3.4489
17 K A -3.1872
18 L A -1.4693
19 D A -1.0716
20 I A -0.1481
21 S A -0.6645
22 G A -1.0273
23 G A -1.3789
24 G A -1.6243
25 L A 0.0000
26 P A -1.4124
27 R A -2.2577
28 G A -1.3498
29 S A -0.9830
30 V A -0.2875
31 F A 0.0000
32 R A -0.8548
33 A A 0.0000
34 T A -0.3526
35 K A -0.0061
36 I A 0.0000
37 H A 0.0000
38 L A 0.0000
39 H A 0.0000
40 W A 0.0000
41 G A 0.0000
42 S A -1.1318
43 N A -1.6064
44 N A -1.6824
45 S A -1.1041
46 V A -0.5550
47 G A 0.0000
48 S A 0.0000
49 E A 0.0000
50 H A -0.7576
51 K A -1.6288
52 F A -1.6583
53 N A -2.1225
54 G A -1.9055
55 K A -2.4482
56 S A -1.5308
57 F A 0.0000
58 P A 0.0000
59 L A 0.0000
60 E A 0.0000
61 M A 0.0000
62 H A 0.0000
63 V A 0.0000
64 L A 0.0000
65 H A 0.0000
66 Y A -0.6259
67 N A 0.0000
68 T A -1.0067
69 K A -1.7758
70 Y A -1.6792
71 N A -1.7904
72 G A -1.2410
73 F A -0.8671
74 D A -2.1035
75 A A -1.7212
76 A A 0.0000
77 A A -1.6865
78 N A -2.3996
79 K A -2.1659
80 S A -1.6934
81 D A -1.3586
82 G A 0.0000
83 I A 0.0000
84 A A 0.0000
85 S A 0.0000
86 V A 0.0000
87 A A 0.0000
88 V A 0.0000
89 L A 0.0000
90 F A 0.0000
91 E A -1.6727
92 Q A -2.6435
93 S A -2.3816
94 N A -2.8155
95 E A -3.1465
96 D A -2.3316
97 N A -1.4239
98 P A -1.0463
99 Q A -0.8840
100 L A 0.0000
101 S A -0.7840
102 A A -0.6829
103 I A 0.0000
104 T A 0.0000
105 Q A -1.2364
106 L A -0.6350
107 L A 0.0000
108 S A -1.0182
109 N A -1.1420
110 V A 0.0000
111 S A -0.6666
112 Y A -0.6113
113 E A -1.4131
114 G A -1.0043
115 K A -0.9284
116 F A 0.5486
117 V A -0.2650
118 D A -1.5785
119 I A -1.1288
120 D A -2.1247
121 S A -1.1082
122 L A -0.2534
123 S A -0.1194
124 V A 0.1306
125 T A 0.0099
126 S A -0.1839
127 L A 0.0000
128 L A 0.1029
129 P A 0.0000
130 S A -0.4216
131 D A -0.8714
132 S A -0.5980
133 A A -0.6305
134 K A -1.2665
135 F A -1.3576
136 Y A -1.2502
137 R A -0.9107
138 Y A -0.0088
139 H A -0.5669
140 G A 0.0000
141 S A -0.9763
142 F A -0.4090
143 T A -0.2586
144 T A -0.1894
145 P A -0.4569
146 G A -0.8223
147 C A -0.6104
148 K A -2.0057
149 E A -2.2181
150 N A 0.0000
151 V A 0.0000
152 E A -0.7799
153 W A 0.0000
154 I A 0.0000
155 I A 0.0000
156 F A 0.0000
157 K A -1.2251
158 T A -0.8268
159 P A -0.7488
160 A A 0.0000
161 T A -1.3784
162 I A 0.0000
163 S A 0.0000
164 G A -2.5962
165 R A -2.9403
166 Q A 0.0000
167 L A 0.0000
168 E A -2.5041
169 L A -1.3888
170 F A 0.0000
171 R A -1.1932
172 Q A -1.3701
173 L A 0.0000
174 Y A -0.4849
175 R A -1.0451
176 V A -0.3570
177 N A -1.0176
178 S A -0.4089
179 T A 0.6407
180 V A 1.9234
181 T A 1.0761
182 I A 1.3696
183 Q A -0.8340
184 N A -1.7643
185 T A -1.1975
186 K A -2.1988
187 P A -1.4532
188 Q A -1.4028
189 L A -0.4436
190 L A 0.0000
191 V A -0.5120
192 N A -0.8644
193 N A -0.4329
194 F A 0.0451
195 R A -0.4812
196 P A 0.0157
197 V A 1.1669
198 Q A 0.3067
199 L A 1.1493
200 L A 0.9543
201 N A -0.9771
202 Q A -1.0603
203 R A -0.0876
204 I A 1.1895
205 I A 0.5473
206 R A -1.8766
207 R A -2.6841
208 N A -2.2019
209 F A -0.2307
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 -0.7021 2.9198 View CSV PDB
4.5 -0.7433 2.7816 View CSV PDB
5.0 -0.7902 2.6105 View CSV PDB
5.5 -0.833 2.4324 View CSV PDB
6.0 -0.8607 2.4614 View CSV PDB
6.5 -0.8642 2.5114 View CSV PDB
7.0 -0.8436 2.5661 View CSV PDB
7.5 -0.8069 2.6225 View CSV PDB
8.0 -0.7611 2.6792 View CSV PDB
8.5 -0.7082 2.7354 View CSV PDB
9.0 -0.6482 2.7897 View CSV PDB