Project name: 8ac9b28c360e5d3

Status: done

Started: 2026-05-13 12:09:28
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                                          (00:03:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8ac9b28c360e5d3/tmp/folded.pdb                (00:03:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:47)
Show buried residues
Minimal score value
-3.5206
Maximal score value
1.0137
Average score
-0.8132
Total score value
-173.2169
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 0.7439
2 G A -0.2563
3 S A -0.6942
4 S A -1.2395
5 H A -2.1421
6 H A -2.5151
7 H A -2.7429
8 H A -2.7621
9 H A -2.5296
10 H A -2.1863
11 S A -1.7326
12 S A -1.6379
13 G A -1.5896
14 E A -1.9397
15 N A -0.6984
16 L A 0.7724
17 Y A 0.8687
18 F A -0.1544
19 Q A -1.0108
20 G A -0.6960
21 A A -0.4340
22 M A 0.5004
23 A A 0.6885
24 V A 0.2787
25 G A 0.0000
26 F A 0.3140
27 L A 0.0000
28 S A 0.0000
29 N A -1.8373
30 T A -1.4538
31 T A -0.8572
32 S A -0.8931
33 S A -0.9607
34 G A -1.6402
35 D A -1.8921
36 T A -1.1408
37 W A 0.0000
38 I A -0.4987
39 D A 0.0000
40 G A -0.3531
41 Y A 0.1279
42 R A -1.4235
43 S A -1.0190
44 M A -0.7772
45 N A -0.7020
46 A A 0.0000
47 T A -0.5872
48 V A 0.0000
49 T A -1.3117
50 K A -2.2867
51 A A -1.6171
52 A A -1.3750
53 K A -2.5932
54 V A -1.6026
55 E A -2.5217
56 N A -1.9716
57 G A 0.0000
58 F A 0.0000
59 K A -1.3176
60 F A 0.0000
61 T A -0.7933
62 G A -0.7456
63 P A -1.4242
64 G A -1.7243
65 S A 0.0000
66 R A -1.1502
67 A A 0.0000
68 T A -0.2677
69 W A 0.0000
70 P A -0.2888
71 V A 0.0000
72 N A -1.0997
73 S A -1.1933
74 R A -1.4024
75 W A -0.1029
76 D A -1.1618
77 I A -0.0195
78 K A -1.7747
79 Q A -1.6790
80 Y A 0.0000
81 G A -0.6570
82 F A -0.0869
83 V A 0.0000
84 D A -0.4629
85 Y A -0.1796
86 N A -1.1745
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 -0.2363
93 A A 0.0000
94 T A -1.5254
95 I A 0.0000
96 H A -1.6025
97 Q A -1.1781
98 V A -0.1575
99 P A -0.6730
100 S A -1.0489
101 E A -1.9157
102 S A -0.9578
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 -2.9985
112 G A -2.6504
113 N A -3.0160
114 K A -3.5206
115 R A -3.5120
116 T A -2.4838
117 K A -1.7900
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 -0.7936
126 G A -0.6103
127 G A 0.0000
128 K A -0.6565
129 W A 0.0000
130 E A 0.0000
131 T A 0.0000
132 V A 0.0000
133 Y A -0.8824
134 D A -1.5898
135 G A -1.8698
136 T A -1.2688
137 K A -1.1559
138 T A 0.0206
139 V A 1.0137
140 Q A -0.2678
141 G A -0.6793
142 G A -0.7532
143 T A -1.1511
144 W A 0.0000
145 E A -2.6852
146 P A -2.0471
147 G A -2.2628
148 R A -2.8347
149 E A -2.1718
150 Y A -1.3118
151 Q A -0.9393
152 V A 0.0000
153 A A 0.0000
154 L A 0.0000
155 M A -0.3535
156 L A 0.0000
157 Q A -1.6319
158 D A -2.2426
159 G A 0.0000
160 N A -1.1039
161 K A -0.7857
162 G A 0.0000
163 F A -0.0157
164 V A 0.0000
165 Y A -0.7324
166 V A 0.0000
167 D A -1.8942
168 G A -1.4534
169 K A -2.1154
170 L A -0.9962
171 K A -1.0705
172 G A -1.1245
173 N A -1.3426
174 P A -0.5068
175 A A -0.1956
176 M A 0.4316
177 L A 0.0000
178 P A -1.0165
179 T A -1.3844
180 P A -1.5996
181 E A -2.5869
182 E A -2.4183
183 R A 0.0000
184 W A -0.2676
185 T A -1.3535
186 E A -1.7789
187 F A 0.0000
188 S A -1.5750
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 0.0000
195 D A -1.6852
196 E A -2.5033
197 G A -1.7784
198 D A -1.7213
199 S A -1.3144
200 G A -1.1934
201 S A 0.0000
202 D A -0.6768
203 A A 0.0000
204 T A -0.5861
205 L A 0.0000
206 T A -0.8981
207 D A -0.8758
208 V A 0.0000
209 F A 0.5506
210 L A 0.0000
211 Y A 0.0241
212 N A -0.5923
213 R A -2.0007
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 -0.7992 2.572 View CSV PDB
4.5 -0.8543 2.3828 View CSV PDB
5.0 -0.92 2.1244 View CSV PDB
5.5 -0.9815 1.8382 View CSV PDB
6.0 -1.0228 1.5698 View CSV PDB
6.5 -1.0358 1.3591 View CSV PDB
7.0 -1.0268 1.2964 View CSV PDB
7.5 -1.0071 1.2887 View CSV PDB
8.0 -0.9823 1.2856 View CSV PDB
8.5 -0.953 1.2832 View CSV PDB
9.0 -0.9186 1.2779 View CSV PDB