Project name: 2cf49403af1be24

Status: done

Started: 2026-05-11 21:21:11
Chain sequence(s) A: MGSSHHHHHHSSGENLYFQGAMAVGFLSNTTSSGDTWIDGYRSMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGKLKGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNR
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]                                                (00:00:04)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:04)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:04)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:04)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:24)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2cf49403af1be24/tmp/folded.pdb                (00:02:24)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:54)
Show buried residues
Minimal score value
-3.2007
Maximal score value
0.9012
Average score
-0.8077
Total score value
-172.049
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 0.7436
2 G A -0.2550
3 S A -0.6962
4 S A -1.2372
5 H A -2.1446
6 H A -2.5116
7 H A -2.7491
8 H A -2.7564
9 H A -2.5321
10 H A -2.1780
11 S A -1.7589
12 S A -1.6119
13 G A -1.5093
14 E A -1.8631
15 N A -0.5530
16 L A 0.7350
17 Y A 0.5004
18 F A -0.2149
19 Q A -1.0421
20 G A -0.7482
21 A A -0.5030
22 M A 0.4524
23 A A 0.6024
24 V A 0.0000
25 G A 0.0000
26 F A 0.2978
27 L A 0.0000
28 S A -1.0995
29 N A -2.0940
30 T A -1.0324
31 T A -0.9717
32 S A -0.7337
33 S A -0.9067
34 G A -1.5415
35 D A -1.9513
36 T A -0.9765
37 W A 0.0000
38 I A -0.4983
39 D A 0.0000
40 G A -0.3677
41 Y A 0.0150
42 R A -1.4875
43 S A -1.0910
44 M A -0.5112
45 N A -0.7493
46 A A 0.0000
47 T A -0.6756
48 V A 0.0000
49 T A -1.3383
50 K A -2.1021
51 A A -1.3661
52 A A -0.8872
53 K A -1.4556
54 V A -1.2547
55 E A -2.4718
56 N A -2.1253
57 G A 0.0000
58 F A 0.0000
59 K A -0.9514
60 F A 0.0000
61 T A -0.7538
62 G A -1.0326
63 P A -1.5638
64 G A 0.0000
65 S A 0.0000
66 R A -1.1624
67 A A 0.0000
68 T A -0.2399
69 W A 0.0000
70 P A -0.2648
71 V A 0.0000
72 N A 0.0000
73 S A -1.3344
74 R A -1.8157
75 W A -0.7981
76 D A -2.3806
77 I A -1.6508
78 K A -2.5730
79 Q A -2.2093
80 Y A 0.0000
81 G A -0.9317
82 F A -0.2309
83 V A 0.0000
84 D A -0.2854
85 Y A -0.1963
86 N A -1.1314
87 F A 0.0000
88 T A 0.0000
89 I A 0.0000
90 V A 0.0000
91 A A 0.0000
92 M A -0.5349
93 A A 0.0000
94 T A -1.9031
95 I A 0.0000
96 H A -1.7697
97 Q A -1.2477
98 V A -0.2336
99 P A -0.6380
100 S A -1.0632
101 E A -1.9390
102 S A -1.0644
103 T A 0.0000
104 P A 0.0000
105 L A 0.0000
106 L A 0.0000
107 G A 0.0000
108 A A 0.0000
109 S A 0.0000
110 L A 0.0000
111 R A -1.7364
112 G A -1.9853
113 N A -2.7101
114 K A -3.2007
115 R A -2.9042
116 T A -2.2097
117 K A -1.7235
118 L A 0.0000
119 I A 0.0000
120 G A 0.0000
121 L A 0.0000
122 S A 0.0000
123 Y A 0.0000
124 G A 0.0000
125 A A -0.8489
126 G A -0.6183
127 G A 0.0000
128 K A -0.9800
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -1.0110
134 D A -1.7372
135 G A -1.9314
136 T A -1.3375
137 K A -1.1970
138 T A 0.0171
139 V A 0.9012
140 Q A -0.3123
141 G A -0.7159
142 G A -0.8713
143 T A -1.2793
144 W A 0.0000
145 E A -2.8432
146 P A -2.1805
147 G A -2.4540
148 R A -3.1515
149 E A -3.0210
150 Y A 0.0000
151 Q A -1.0342
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.3973
156 L A 0.0000
157 Q A -1.6378
158 D A -2.2301
159 G A 0.0000
160 N A -1.0220
161 K A -1.0678
162 G A 0.0000
163 F A -0.0537
164 V A 0.0000
165 Y A -0.5438
166 V A 0.0000
167 D A -1.5168
168 G A -0.9432
169 K A -1.8401
170 L A -0.8914
171 K A -0.9604
172 G A -1.0471
173 N A -1.3355
174 P A -0.6576
175 A A -0.3104
176 M A 0.3419
177 L A 0.0000
178 P A -1.0133
179 T A -1.3357
180 P A -1.4038
181 E A -2.4508
182 E A -2.3782
183 R A 0.0000
184 W A -0.1649
185 T A -0.5428
186 E A -0.6282
187 F A 0.0000
188 S A -0.9530
189 H A -0.5101
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A 0.0000
195 D A -2.0325
196 E A -2.6720
197 G A -1.8695
198 D A -1.8900
199 S A -1.4391
200 G A -1.2900
201 S A 0.0000
202 D A -0.6849
203 A A 0.0000
204 T A -0.8129
205 L A 0.0000
206 T A -0.9807
207 D A -0.7087
208 V A 0.0000
209 F A 0.5526
210 L A 0.0000
211 Y A -0.0201
212 N A -0.6011
213 R A -1.9232
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 -0.7504 2.885 View CSV PDB
4.5 -0.807 2.7065 View CSV PDB
5.0 -0.8745 2.4478 View CSV PDB
5.5 -0.9379 2.1496 View CSV PDB
6.0 -0.9824 1.8592 View CSV PDB
6.5 -1.0013 1.6234 View CSV PDB
7.0 -0.9997 1.475 View CSV PDB
7.5 -0.9874 1.4047 View CSV PDB
8.0 -0.9696 1.3779 View CSV PDB
8.5 -0.9462 1.3688 View CSV PDB
9.0 -0.9159 1.3659 View CSV PDB