Project name: 1ab34632a622628

Status: done

Started: 2026-05-12 16:43:30
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]                                                (00:00:01)
[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]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:58)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/1ab34632a622628/tmp/folded.pdb                (00:04:58)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:50)
Show buried residues
Minimal score value
-3.6076
Maximal score value
1.4149
Average score
-0.8272
Total score value
-176.2019
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 0.7442
2 G A -0.2586
3 S A -0.6999
4 S A -1.2446
5 H A -2.1514
6 H A -2.5204
7 H A -2.7622
8 H A -2.7565
9 H A -2.5459
10 H A -2.1804
11 S A -1.7752
12 S A -1.6074
13 G A -1.6197
14 E A -1.6947
15 N A -0.3516
16 L A 1.1235
17 Y A 1.4149
18 F A 0.2226
19 Q A -0.7676
20 G A -0.6292
21 A A -0.3400
22 M A 0.5657
23 A A 0.7045
24 V A 0.4663
25 G A 0.0000
26 F A 0.2309
27 L A 0.0000
28 S A -1.1934
29 N A -2.1687
30 T A -1.0282
31 T A -1.0400
32 S A -0.7770
33 S A -0.9436
34 G A -1.6230
35 D A -2.1381
36 T A -1.0720
37 W A 0.0000
38 I A -0.6867
39 D A 0.0000
40 G A -0.6193
41 Y A -0.1735
42 R A -1.6086
43 S A -1.1075
44 M A -0.7968
45 N A -0.8036
46 A A 0.0000
47 T A -0.7351
48 V A 0.0000
49 T A -1.4441
50 K A -2.2669
51 A A -1.5175
52 A A -1.0120
53 K A -1.7580
54 V A -1.3700
55 E A -2.5351
56 N A -2.1638
57 G A 0.0000
58 F A 0.0000
59 K A -1.1173
60 F A 0.0000
61 T A -1.0997
62 G A -1.9060
63 P A -2.3700
64 G A -2.1094
65 S A 0.0000
66 R A -1.4852
67 A A 0.0000
68 T A -0.2098
69 W A 0.0000
70 P A -0.1956
71 V A 0.0000
72 N A 0.0000
73 S A -1.0975
74 R A -1.5734
75 W A -0.4190
76 D A -1.6316
77 I A -1.2659
78 K A -2.3100
79 Q A -1.9444
80 Y A 0.0000
81 G A -0.7681
82 F A -0.0953
83 V A 0.0000
84 D A 0.0000
85 Y A -0.1047
86 N A -1.0358
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 -0.3966
93 A A 0.0000
94 T A -1.6610
95 I A 0.0000
96 H A -1.3725
97 Q A -0.7013
98 V A 0.0549
99 P A 0.0000
100 S A -1.3539
101 E A -2.4063
102 S A -1.2945
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 -2.1670
112 G A -2.4094
113 N A -2.9464
114 K A -3.4784
115 R A -3.3933
116 T A -2.5092
117 K A -1.9077
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 -0.6649
126 G A -0.7735
127 G A 0.0000
128 K A -0.6324
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.9179
134 D A -1.7451
135 G A -1.9365
136 T A -1.1479
137 K A -0.7650
138 T A 0.2629
139 V A 1.1295
140 Q A -0.1954
141 G A -0.6432
142 G A -0.7285
143 T A -1.1332
144 W A 0.0000
145 E A -2.6576
146 P A -1.9135
147 G A -2.1474
148 R A -2.6992
149 E A -2.7473
150 Y A 0.0000
151 Q A -1.0116
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.3197
156 L A 0.0000
157 Q A -1.4810
158 D A -2.1414
159 G A 0.0000
160 N A -0.9726
161 K A -0.8162
162 G A 0.0000
163 F A 0.0726
164 V A 0.0000
165 Y A -0.4119
166 V A 0.0000
167 D A -1.4371
168 G A -0.7188
169 K A -1.7007
170 L A -0.6605
171 K A -0.8262
172 G A -1.0621
173 N A -1.2846
174 P A -0.5024
175 A A -0.2264
176 M A 0.4229
177 L A 0.0000
178 P A -1.0170
179 T A -1.3171
180 P A -1.4523
181 E A -2.4740
182 E A -2.3936
183 R A 0.0000
184 W A -0.2685
185 T A -0.7614
186 E A -0.9616
187 F A 0.0000
188 S A -1.1000
189 H A 0.0000
190 F A 0.0000
191 Y A 0.0000
192 F A 0.0000
193 G A 0.0000
194 G A -2.0870
195 D A -3.1832
196 E A -3.6076
197 G A -3.0652
198 D A -3.2269
199 S A -2.1595
200 G A -1.4068
201 S A 0.0000
202 D A -0.5836
203 A A 0.0000
204 T A -0.8524
205 L A 0.0000
206 T A -1.0084
207 D A -0.7666
208 V A 0.0000
209 F A 0.7201
210 L A 0.0000
211 Y A 0.0811
212 N A -0.5323
213 R A -1.9478
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 -0.6872 2.8179 View CSV PDB
4.5 -0.7475 2.629 View CSV PDB
5.0 -0.8202 2.3568 View CSV PDB
5.5 -0.8899 2.0438 View CSV PDB
6.0 -0.9406 1.9066 View CSV PDB
6.5 -0.965 1.8604 View CSV PDB
7.0 -0.9688 1.835 View CSV PDB
7.5 -0.9625 1.8242 View CSV PDB
8.0 -0.9514 1.8198 View CSV PDB
8.5 -0.9349 1.8162 View CSV PDB
9.0 -0.9107 1.8084 View CSV PDB