Project name: 78c3b0905245017

Status: done

Started: 2026-05-12 16:42:00
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                                          (00:04:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/78c3b0905245017/tmp/folded.pdb                (00:04:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:05)
Show buried residues
Minimal score value
-3.4582
Maximal score value
1.0579
Average score
-0.8108
Total score value
-172.7021
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 0.7454
2 G A -0.2507
3 S A -0.6875
4 S A -1.2249
5 H A -2.1270
6 H A -2.4861
7 H A -2.7225
8 H A -2.7241
9 H A -2.5059
10 H A -2.1591
11 S A -1.7154
12 S A -1.6146
13 G A -1.4921
14 E A -1.7900
15 N A -0.4936
16 L A 0.8483
17 Y A 0.9762
18 F A -0.0712
19 Q A -0.9551
20 G A -0.7272
21 A A -0.4516
22 M A 0.5136
23 A A 0.7408
24 V A 0.6699
25 G A 0.0000
26 F A 0.2944
27 L A 0.0000
28 S A -1.2038
29 N A -2.1764
30 T A -1.0328
31 T A -1.0553
32 S A -0.8158
33 S A -1.0065
34 G A -1.7186
35 D A -2.1862
36 T A -1.0852
37 W A 0.0000
38 I A -0.6095
39 D A 0.0000
40 G A -0.5085
41 Y A 0.0220
42 R A -1.5083
43 S A -0.9177
44 M A -0.5915
45 N A -0.7177
46 A A 0.0000
47 T A -0.7381
48 V A 0.0000
49 T A -1.6585
50 K A -2.2931
51 A A -1.5551
52 A A -1.0291
53 K A -1.7990
54 V A -1.3809
55 E A -2.5485
56 N A -2.1840
57 G A 0.0000
58 F A 0.0000
59 K A -1.1519
60 F A 0.0000
61 T A -1.3096
62 G A -1.8604
63 P A -2.1813
64 G A -1.9162
65 S A 0.0000
66 R A -1.3663
67 A A 0.0000
68 T A -0.2248
69 W A 0.0000
70 P A -0.3624
71 V A 0.0000
72 N A 0.0000
73 S A 0.0000
74 R A -1.6012
75 W A -0.5335
76 D A -1.9098
77 I A -1.0136
78 K A -2.2911
79 Q A -1.9981
80 Y A 0.0000
81 G A -0.7271
82 F A -0.1244
83 V A 0.0000
84 D A -0.3237
85 Y A -0.2671
86 N A -1.2575
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 -0.4204
93 A A 0.0000
94 T A -1.5651
95 I A 0.0000
96 H A -1.3475
97 Q A -0.6434
98 V A 0.0655
99 P A 0.0000
100 S A -1.3594
101 E A -2.3108
102 S A -1.1964
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 -1.8125
112 G A -2.1771
113 N A -2.8951
114 K A -3.4582
115 R A -3.3874
116 T A -2.4801
117 K A -1.8414
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 -0.6767
126 G A -0.5894
127 G A 0.0000
128 K A -0.6253
129 W A 0.0000
130 E A 0.0125
131 T A 0.0000
132 V A 0.0000
133 Y A -0.9413
134 D A -1.7319
135 G A -1.9269
136 T A -1.1664
137 K A -0.8420
138 T A 0.1686
139 V A 1.0579
140 Q A -0.2406
141 G A -0.6730
142 G A -0.7297
143 T A -1.1423
144 W A 0.0000
145 E A -2.5344
146 P A -1.8573
147 G A -2.0382
148 R A -2.4674
149 E A -2.5477
150 Y A 0.0000
151 Q A -1.0596
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.4923
156 L A 0.0000
157 Q A -1.9061
158 D A -2.3474
159 G A 0.0000
160 N A -1.0626
161 K A -1.0171
162 G A 0.0000
163 F A -0.1130
164 V A 0.0000
165 Y A 0.0000
166 V A 0.0000
167 D A -1.5722
168 G A -1.0576
169 K A -1.9010
170 L A -0.8572
171 K A -0.9672
172 G A -1.0617
173 N A -1.2933
174 P A -0.5438
175 A A -0.2522
176 M A 0.3722
177 L A 0.0000
178 P A -1.0044
179 T A -1.3311
180 P A -1.4251
181 E A -2.4670
182 E A -2.3886
183 R A 0.0000
184 W A -0.1330
185 T A -0.5185
186 E A -0.4986
187 F A 0.0000
188 S A 0.0000
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 -1.6945
195 D A -2.7353
196 E A -2.5278
197 G A -2.5865
198 D A -3.0440
199 S A -1.9983
200 G A -1.3922
201 S A 0.0000
202 D A -0.7589
203 A A 0.0000
204 T A -0.8557
205 L A 0.0000
206 T A -1.0252
207 D A -0.8160
208 V A 0.0000
209 F A 0.6027
210 L A 0.0000
211 Y A 0.0724
212 N A -0.5481
213 R A -2.0474
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 -0.6711 2.9071 View CSV PDB
4.5 -0.733 2.7265 View CSV PDB
5.0 -0.8057 2.4732 View CSV PDB
5.5 -0.8739 2.1861 View CSV PDB
6.0 -0.9227 1.911 View CSV PDB
6.5 -0.9454 1.6923 View CSV PDB
7.0 -0.9488 1.5561 View CSV PDB
7.5 -0.9437 1.4913 View CSV PDB
8.0 -0.935 1.4665 View CSV PDB
8.5 -0.9215 1.458 View CSV PDB
9.0 -0.9001 1.4553 View CSV PDB