Project name: ba0b4d28b876a12

Status: done

Started: 2026-05-11 19:29:48
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ba0b4d28b876a12/tmp/folded.pdb                (00:03:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:02)
Show buried residues
Minimal score value
-3.5327
Maximal score value
1.0323
Average score
-0.8022
Total score value
-170.8746
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 0.7475
2 G A -0.2541
3 S A -0.7058
4 S A -1.2339
5 H A -2.1529
6 H A -2.4957
7 H A -2.7635
8 H A -2.7209
9 H A -2.5295
10 H A -2.3924
11 S A -1.9168
12 S A -1.1468
13 G A -1.1968
14 E A -1.3370
15 N A -1.2497
16 L A 0.4477
17 Y A -0.0326
18 F A -0.3442
19 Q A -1.1213
20 G A -0.8886
21 A A -0.3146
22 M A 0.5841
23 A A 0.7111
24 V A 0.4639
25 G A 0.0000
26 F A 0.3783
27 L A 0.0000
28 S A -1.1194
29 N A -2.1138
30 T A -1.0084
31 T A -0.8987
32 S A -0.6602
33 S A -0.9009
34 G A -1.5715
35 D A -1.9550
36 T A -0.8820
37 W A 0.0000
38 I A -0.2511
39 D A 0.0000
40 G A -0.3652
41 Y A 0.0076
42 R A -1.3721
43 S A -0.6878
44 M A -0.1536
45 N A -0.2815
46 A A 0.0000
47 T A -0.5695
48 V A 0.0000
49 T A -1.3901
50 K A -2.2567
51 A A -1.5045
52 A A -1.0409
53 K A -1.7639
54 V A -1.3904
55 E A -2.5441
56 N A -2.1623
57 G A 0.0000
58 F A 0.0000
59 K A -1.3250
60 F A 0.0000
61 T A -0.9700
62 G A -0.8119
63 P A -1.4176
64 G A -1.5604
65 S A 0.0000
66 R A -1.1494
67 A A 0.0000
68 T A -0.2170
69 W A 0.0000
70 P A -0.1488
71 V A 0.0000
72 N A -0.9374
73 S A -1.0308
74 R A -1.4742
75 W A -0.1730
76 D A -1.2155
77 I A 0.0243
78 K A -1.7726
79 Q A -1.5929
80 Y A 0.0000
81 G A -0.4721
82 F A -0.0594
83 V A 0.0000
84 D A -0.5362
85 Y A -0.2595
86 N A -1.2805
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 -0.3968
93 A A 0.0000
94 T A -1.8964
95 I A 0.0000
96 H A -1.7978
97 Q A -1.2649
98 V A -0.1032
99 P A -0.4640
100 S A -0.7470
101 E A -1.2102
102 S A -0.5831
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 -2.1276
112 G A -2.4566
113 N A -2.9997
114 K A -3.5327
115 R A -3.5091
116 T A -2.4371
117 K A -1.7168
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 -0.5565
126 G A -0.5357
127 G A 0.0000
128 K A -0.6710
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.8013
134 D A -1.4432
135 G A -1.8234
136 T A -1.1701
137 K A -1.0216
138 T A 0.0805
139 V A 1.0323
140 Q A -0.2540
141 G A -0.6715
142 G A -0.7573
143 T A -1.1762
144 W A 0.0000
145 E A -2.8282
146 P A -2.2168
147 G A -2.4867
148 R A -3.2942
149 E A -2.9257
150 Y A -1.6848
151 Q A -1.1133
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A 0.0000
156 L A 0.0000
157 Q A -1.9232
158 D A -2.3661
159 G A 0.0000
160 N A -1.2406
161 K A -0.9601
162 G A 0.0000
163 F A -0.0853
164 V A 0.0000
165 Y A -0.6766
166 V A 0.0000
167 D A -2.1631
168 G A -1.5079
169 K A -2.0338
170 L A -0.8865
171 K A -1.0104
172 G A -1.0689
173 N A -1.3114
174 P A -0.5173
175 A A -0.1988
176 M A 0.3901
177 L A 0.0000
178 P A -1.0175
179 T A -1.4114
180 P A -1.6270
181 E A -2.5820
182 E A -2.4206
183 R A 0.0000
184 W A -0.2247
185 T A -0.8650
186 E A -1.6958
187 F A 0.0000
188 S A -1.2852
189 H A -0.6499
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 -1.6024
196 E A -2.4320
197 G A -1.6818
198 D A -1.5405
199 S A -1.1863
200 G A -1.2074
201 S A 0.0000
202 D A -1.0429
203 A A 0.0000
204 T A -0.9552
205 L A 0.0000
206 T A -0.9970
207 D A -0.7331
208 V A 0.0000
209 F A 0.7170
210 L A 0.0000
211 Y A 0.0606
212 N A -0.6450
213 R A -2.0475
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 -0.7386 2.8627 View CSV PDB
4.5 -0.7937 2.6713 View CSV PDB
5.0 -0.8589 2.4009 View CSV PDB
5.5 -0.9192 2.0942 View CSV PDB
6.0 -0.9597 1.7996 View CSV PDB
6.5 -0.9738 1.565 View CSV PDB
7.0 -0.9679 1.4826 View CSV PDB
7.5 -0.9536 1.4604 View CSV PDB
8.0 -0.9361 1.4415 View CSV PDB
8.5 -0.9149 1.4282 View CSV PDB
9.0 -0.8875 1.4213 View CSV PDB