Project name: 8f2e9ca76def786

Status: done

Started: 2026-05-18 03:20:25
Chain sequence(s) A: PTAGLVGFLSNTTSSGDTWIDGYRCMNATVTKAAKVENGFKFTGPGSRATWPVNSRWDIKQYGFVDYNFTIVAMATIHQVPSESTPLLGASLRGNKRTKLIGLSYGAGGKWETVYDGTKTVQGGTWEPGREYQVALMLQDGNKGFVYVDGVLVGNPAMLPTPEERWTEFSHFYFGGDEGDSGSDATLTDVFLYNRPLS
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                                          (00:01:44)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8f2e9ca76def786/tmp/folded.pdb                (00:01:44)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:28)
Show buried residues
Minimal score value
-3.5853
Maximal score value
1.1943
Average score
-0.6407
Total score value
-126.8635
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 P A -0.2102
2 T A -0.0647
3 A A -0.1675
4 G A -0.3730
5 L A 0.1720
6 V A 0.1026
7 G A 0.0000
8 F A 0.3339
9 L A 0.0000
10 S A -1.1501
11 N A -2.1331
12 T A -1.1531
13 T A -1.0813
14 S A -0.7766
15 S A -0.9502
16 G A -1.6216
17 D A -2.1403
18 T A -1.0802
19 W A 0.0000
20 I A -0.6705
21 D A 0.0000
22 G A -0.5754
23 Y A -0.0108
24 R A -1.2620
25 C A -0.2159
26 M A -0.2762
27 N A -0.6770
28 A A 0.0000
29 T A -0.7224
30 V A 0.0000
31 T A -1.4064
32 K A -2.2524
33 A A -1.4482
34 A A -0.9551
35 K A -1.6983
36 V A -1.2860
37 E A -2.4812
38 N A -2.1102
39 G A 0.0000
40 F A 0.0000
41 K A -1.0338
42 F A 0.0000
43 T A -0.9198
44 G A -0.7261
45 P A -1.1331
46 G A -1.3729
47 S A 0.0000
48 R A -1.1500
49 A A 0.0000
50 T A -0.4214
51 W A 0.0000
52 P A -0.2000
53 V A 0.0000
54 N A 0.0000
55 S A -0.9195
56 R A -1.4029
57 W A -0.1682
58 D A -1.0158
59 I A -0.6970
60 K A -2.0072
61 Q A -1.6491
62 Y A 0.0000
63 G A -0.5572
64 F A -0.0977
65 V A 0.0000
66 D A 0.0000
67 Y A 0.0020
68 N A -0.8745
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.2742
73 A A 0.0000
74 M A -0.6885
75 A A 0.0000
76 T A -2.0486
77 I A 0.0000
78 H A -1.7181
79 Q A -1.0582
80 V A 0.1163
81 P A -0.4475
82 S A -0.9375
83 E A -1.8019
84 S A -0.9223
85 T A 0.0000
86 P A 0.0000
87 L A 0.0000
88 L A 0.0000
89 G A 0.0000
90 A A 0.0000
91 S A 0.0000
92 L A 0.0000
93 R A -1.2735
94 G A -1.8505
95 N A -2.5178
96 K A -2.8117
97 R A -2.2650
98 T A -1.7107
99 K A -1.2640
100 L A 0.0000
101 I A 0.0000
102 G A 0.0000
103 L A 0.0000
104 S A 0.0000
105 Y A 0.0000
106 G A 0.0000
107 A A -0.5277
108 G A -0.8791
109 G A -1.0829
110 K A -0.9575
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.8971
116 D A -1.7925
117 G A -1.7681
118 T A -1.2742
119 K A -1.0489
120 T A 0.1258
121 V A 1.0433
122 Q A -0.2343
123 G A -0.5952
124 G A -0.3773
125 T A -1.1634
126 W A 0.0000
127 E A -2.9545
128 P A -2.1887
129 G A -2.6400
130 R A -3.5853
131 E A -3.4119
132 Y A 0.0000
133 Q A -1.3325
134 V A 0.0000
135 A A 0.0000
136 L A 0.0000
137 M A 0.0000
138 L A 0.0000
139 Q A -1.3174
140 D A -2.0154
141 G A 0.0000
142 N A -0.8553
143 K A -0.8056
144 G A 0.0000
145 F A -0.0092
146 V A 0.0000
147 Y A 0.4239
148 V A 0.0000
149 D A -1.6911
150 G A -0.3980
151 V A 1.1943
152 L A 0.7481
153 V A 0.0000
154 G A -0.5209
155 N A -1.2513
156 P A -0.4778
157 A A -0.2010
158 M A 0.4367
159 L A 0.0000
160 P A -0.9974
161 T A -1.2616
162 P A -1.3513
163 E A -2.4346
164 E A -2.3976
165 R A 0.0000
166 W A -0.1427
167 T A -0.4738
168 E A -0.4665
169 F A 0.0000
170 S A -0.6880
171 H A 0.0000
172 F A 0.0000
173 Y A 0.0000
174 F A 0.0000
175 G A 0.0000
176 G A 0.0000
177 D A 0.0000
178 E A -2.3399
179 G A -1.6267
180 D A -1.3608
181 S A -1.1019
182 G A -0.8613
183 S A 0.0000
184 D A -0.6205
185 A A 0.0000
186 T A -0.8295
187 L A 0.0000
188 T A -0.8580
189 D A -0.6647
190 V A 0.0000
191 F A 0.5979
192 L A 0.0000
193 Y A 0.0000
194 N A -0.7413
195 R A -1.2311
196 P A -0.7487
197 L A -0.1745
198 S A -0.1961
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 -0.3264 2.972 View CSV PDB
4.5 -0.3828 2.7871 View CSV PDB
5.0 -0.4506 2.5275 View CSV PDB
5.5 -0.5187 2.2333 View CSV PDB
6.0 -0.5758 2.1376 View CSV PDB
6.5 -0.6127 2.1376 View CSV PDB
7.0 -0.6278 2.1376 View CSV PDB
7.5 -0.6271 2.1376 View CSV PDB
8.0 -0.617 2.1376 View CSV PDB
8.5 -0.5997 2.1376 View CSV PDB
9.0 -0.5752 2.1376 View CSV PDB