Project name: e89368fbfa0cfaa

Status: done

Started: 2026-05-11 19:35:47
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/e89368fbfa0cfaa/tmp/folded.pdb                (00:03:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:07)
Show buried residues
Minimal score value
-3.1817
Maximal score value
1.3685
Average score
-0.6589
Total score value
-130.4712
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 -0.2227
2 T A -0.0436
3 A A -0.1269
4 G A -0.2907
5 L A 0.3341
6 V A 0.4100
7 G A 0.0000
8 F A 0.5010
9 L A 0.0000
10 S A -1.0982
11 N A -2.1055
12 T A -1.1223
13 T A -1.0828
14 S A -0.8142
15 S A -1.0069
16 G A -1.7175
17 D A -2.2365
18 T A -1.1266
19 W A 0.0000
20 I A -0.5620
21 D A 0.0000
22 G A -0.2239
23 Y A 0.4067
24 R A -1.1497
25 C A -0.2691
26 M A -0.3524
27 N A -0.6419
28 A A 0.0000
29 T A -0.7483
30 V A 0.0000
31 T A -1.4342
32 K A -2.2722
33 A A -1.4574
34 A A -0.9613
35 K A -1.7070
36 V A -1.2775
37 E A -2.4757
38 N A -2.0801
39 G A 0.0000
40 F A 0.0000
41 K A -1.0123
42 F A 0.0000
43 T A -0.9059
44 G A -0.7273
45 P A -1.1227
46 G A -1.3646
47 S A 0.0000
48 R A -1.1479
49 A A 0.0000
50 T A -0.4614
51 W A 0.0000
52 P A -0.5986
53 V A 0.0000
54 N A -1.5695
55 S A -1.3221
56 R A -1.9297
57 W A -0.3024
58 D A -1.5493
59 I A -0.1818
60 K A -1.9615
61 Q A -1.2154
62 Y A 0.0000
63 G A -0.8680
64 F A -0.0979
65 V A 0.0000
66 D A 0.0000
67 Y A 0.0456
68 N A -0.7859
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 -0.5161
75 A A 0.0000
76 T A -1.7668
77 I A 0.0000
78 H A -1.5354
79 Q A -0.9767
80 V A 0.2897
81 P A -0.3571
82 S A -0.9078
83 E A -1.7978
84 S A -1.0579
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 -3.1817
94 G A -2.5127
95 N A -2.8009
96 K A -3.1545
97 R A -2.9861
98 T A -2.1051
99 K A -1.5546
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 -0.4804
108 G A -0.8377
109 G A -1.0228
110 K A -0.8833
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.8878
116 D A -1.7426
117 G A -1.8015
118 T A -1.2734
119 K A -1.0811
120 T A 0.1553
121 V A 1.0446
122 Q A -0.2399
123 G A -0.5970
124 G A -0.3722
125 T A -1.1393
126 W A 0.0000
127 E A -2.6700
128 P A -1.8736
129 G A -2.2341
130 R A -2.7564
131 E A -2.9097
132 Y A 0.0000
133 Q A -1.1127
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 -1.2849
140 D A -1.9723
141 G A 0.0000
142 N A -0.8283
143 K A -0.7629
144 G A 0.0000
145 F A -0.0071
146 V A 0.0000
147 Y A 0.4934
148 V A 0.0000
149 D A -1.1276
150 G A -0.1392
151 V A 1.3685
152 L A 0.8431
153 V A 0.0000
154 G A -0.5327
155 N A -1.2516
156 P A -0.4791
157 A A -0.1833
158 M A 0.4593
159 L A 0.0000
160 P A -0.9789
161 T A -1.2524
162 P A -1.4318
163 E A -2.4850
164 E A -2.3946
165 R A 0.0000
166 W A -0.3835
167 T A -1.0715
168 E A -1.6745
169 F A 0.0000
170 S A -1.5611
171 H A -0.7466
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 -2.3805
179 G A -1.6339
180 D A -1.3806
181 S A -1.1523
182 G A 0.0000
183 S A 0.0000
184 D A -0.5938
185 A A 0.0000
186 T A -0.7940
187 L A 0.0000
188 T A -0.7537
189 D A -0.6552
190 V A 0.0000
191 F A 0.6042
192 L A 0.0000
193 Y A 0.0000
194 N A -0.6267
195 R A -0.9920
196 P A -0.6665
197 L A -0.1877
198 S A -0.2029
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 -0.3646 2.5414 View CSV PDB
4.5 -0.4216 2.3483 View CSV PDB
5.0 -0.4917 2.1213 View CSV PDB
5.5 -0.563 2.1213 View CSV PDB
6.0 -0.6237 2.1213 View CSV PDB
6.5 -0.664 2.1213 View CSV PDB
7.0 -0.682 2.1213 View CSV PDB
7.5 -0.6839 2.1213 View CSV PDB
8.0 -0.6766 2.1213 View CSV PDB
8.5 -0.6625 2.1213 View CSV PDB
9.0 -0.641 2.1213 View CSV PDB