Project name: 9c4cbc44eb7919b

Status: done

Started: 2026-05-13 16:46:00
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9c4cbc44eb7919b/tmp/folded.pdb                (00:02:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:55)
Show buried residues
Minimal score value
-3.1147
Maximal score value
1.3929
Average score
-0.6349
Total score value
-125.7077
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 -0.2135
2 T A -0.0436
3 A A -0.1181
4 G A -0.2783
5 L A 0.3028
6 V A 0.3482
7 G A 0.0000
8 F A 0.4427
9 L A 0.0000
10 S A -1.0855
11 N A -2.0892
12 T A -1.0375
13 T A -1.0197
14 S A -0.7298
15 S A -0.9088
16 G A -1.5808
17 D A -1.9807
18 T A -1.0066
19 W A 0.0000
20 I A -0.5513
21 D A 0.0000
22 G A -0.3228
23 Y A 0.1328
24 R A -1.2581
25 C A -0.2757
26 M A -0.3386
27 N A -0.7337
28 A A 0.0000
29 T A -0.6992
30 V A 0.0000
31 T A -1.3653
32 K A -2.2284
33 A A -1.4182
34 A A -0.9374
35 K A -1.6912
36 V A -1.2863
37 E A -2.4797
38 N A -2.0944
39 G A 0.0000
40 F A 0.0000
41 K A -1.0111
42 F A 0.0000
43 T A -0.9073
44 G A -0.7344
45 P A -1.1418
46 G A -1.3835
47 S A 0.0000
48 R A -1.1403
49 A A 0.0000
50 T A -0.4783
51 W A 0.0000
52 P A -0.2650
53 V A 0.0000
54 N A 0.0000
55 S A -1.3327
56 R A -1.7109
57 W A -0.2519
58 D A -1.0099
59 I A 0.2331
60 K A -1.5397
61 Q A -0.9492
62 Y A 0.0000
63 G A -0.5434
64 F A -0.0978
65 V A 0.0000
66 D A 0.0000
67 Y A -0.0554
68 N A -0.8669
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.0000
73 A A 0.0000
74 M A -0.5176
75 A A 0.0000
76 T A -1.7774
77 I A 0.0000
78 H A -1.5609
79 Q A -0.9834
80 V A 0.2759
81 P A -0.3532
82 S A -0.8986
83 E A -1.7850
84 S A -0.9980
85 T A 0.0000
86 P A -0.3790
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 -2.1833
94 G A -2.2773
95 N A -2.7385
96 K A -3.1147
97 R A -2.8810
98 T A -2.0721
99 K A -1.6346
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 -0.6473
108 G A -0.8484
109 G A -1.0589
110 K A -0.9538
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -1.0725
116 D A -1.9233
117 G A -2.0332
118 T A -1.6003
119 K A -1.7008
120 T A -0.1824
121 V A 0.8847
122 Q A -0.3274
123 G A -0.6118
124 G A -0.4047
125 T A -1.1791
126 W A 0.0000
127 E A -2.6864
128 P A -1.8962
129 G A -2.2420
130 R A -2.7586
131 E A -2.9066
132 Y A 0.0000
133 Q A -1.0884
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 -1.2460
140 D A -1.9993
141 G A 0.0000
142 N A -0.8834
143 K A -0.7646
144 G A 0.0000
145 F A 0.0442
146 V A 0.0000
147 Y A 0.5654
148 V A 0.0000
149 D A -1.0264
150 G A -0.0853
151 V A 1.3929
152 L A 0.8362
153 V A 0.0000
154 G A -0.5322
155 N A -1.2538
156 P A -0.4617
157 A A -0.1899
158 M A 0.4449
159 L A 0.0000
160 P A -1.0054
161 T A -1.2831
162 P A -1.4493
163 E A -2.4752
164 E A -2.3999
165 R A 0.0000
166 W A -0.2845
167 T A -0.7953
168 E A -1.1466
169 F A 0.0000
170 S A -1.0675
171 H A -0.5290
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 -2.4101
179 G A -1.6511
180 D A -1.4210
181 S A -1.1583
182 G A 0.0000
183 S A 0.0000
184 D A -0.5931
185 A A 0.0000
186 T A -0.7993
187 L A 0.0000
188 T A -0.7600
189 D A -0.6551
190 V A 0.0000
191 F A 0.6087
192 L A 0.0000
193 Y A 0.0000
194 N A -0.6396
195 R A -0.9911
196 P A -0.6080
197 L A -0.0362
198 S A -0.1503
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 -0.3358 2.8426 View CSV PDB
4.5 -0.3916 2.6568 View CSV PDB
5.0 -0.4592 2.3848 View CSV PDB
5.5 -0.5271 2.1379 View CSV PDB
6.0 -0.5837 2.1379 View CSV PDB
6.5 -0.6197 2.1379 View CSV PDB
7.0 -0.6332 2.1379 View CSV PDB
7.5 -0.6303 2.1379 View CSV PDB
8.0 -0.6176 2.1379 View CSV PDB
8.5 -0.5973 2.1379 View CSV PDB
9.0 -0.5695 2.1379 View CSV PDB