Project name: b4fa3e9123c0117

Status: done

Started: 2026-05-13 05:16:26
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                                          (00:02:09)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b4fa3e9123c0117/tmp/folded.pdb                (00:02:09)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:10)
Show buried residues
Minimal score value
-3.1114
Maximal score value
1.3286
Average score
-0.6278
Total score value
-124.3072
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 -0.2400
2 T A -0.0469
3 A A -0.1647
4 G A -0.3657
5 L A 0.2911
6 V A 0.2556
7 G A 0.0000
8 F A 0.4410
9 L A 0.0000
10 S A -1.1375
11 N A -2.1365
12 T A -1.1069
13 T A -1.1005
14 S A -0.8020
15 S A -0.9738
16 G A -1.6532
17 D A -2.2042
18 T A -1.1165
19 W A 0.0000
20 I A -0.6880
21 D A 0.0000
22 G A -0.4227
23 Y A 0.3045
24 R A -1.2927
25 C A -0.5521
26 M A 0.0000
27 N A -0.7831
28 A A 0.0000
29 T A -0.7462
30 V A 0.0000
31 T A -1.4350
32 K A -2.2832
33 A A -1.4823
34 A A -0.9617
35 K A -1.7014
36 V A -1.2834
37 E A -2.4857
38 N A -2.1227
39 G A 0.0000
40 F A 0.0000
41 K A -1.0335
42 F A 0.0000
43 T A -0.9279
44 G A -0.7514
45 P A -1.1576
46 G A -1.3978
47 S A 0.0000
48 R A -1.1051
49 A A 0.0000
50 T A -0.3911
51 W A 0.0000
52 P A -0.4660
53 V A 0.0000
54 N A 0.0000
55 S A 0.0000
56 R A -1.4880
57 W A 0.1060
58 D A -0.5255
59 I A 0.3845
60 K A -1.5973
61 Q A -1.3893
62 Y A 0.0000
63 G A -0.5880
64 F A -0.1433
65 V A 0.0000
66 D A 0.0000
67 Y A 0.0499
68 N A -0.8767
69 F A 0.0000
70 T A 0.0000
71 I A 0.0000
72 V A 0.2610
73 A A 0.0000
74 M A -0.6530
75 A A 0.0000
76 T A -1.8901
77 I A 0.0000
78 H A -1.5808
79 Q A -0.9902
80 V A 0.3401
81 P A -0.4058
82 S A -0.9160
83 E A -1.8026
84 S A -0.9576
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 -1.8755
94 G A -2.2751
95 N A -2.7129
96 K A -3.1114
97 R A -2.9008
98 T A -2.0389
99 K A -1.5509
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 -0.6091
108 G A -0.5297
109 G A -1.0021
110 K A -1.0774
111 W A 0.0000
112 E A 0.0000
113 T A 0.0000
114 V A 0.0000
115 Y A -0.9609
116 D A -1.7798
117 G A -1.8835
118 T A -1.3371
119 K A -1.1861
120 T A 0.0793
121 V A 0.9814
122 Q A -0.2548
123 G A -0.6932
124 G A -0.5855
125 T A -1.2172
126 W A 0.0000
127 E A -2.7169
128 P A -1.9900
129 G A -2.3756
130 R A -3.0511
131 E A -3.1059
132 Y A 0.0000
133 Q A -1.2180
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 -1.3717
140 D A -1.9977
141 G A 0.0000
142 N A -0.8543
143 K A -0.8267
144 G A 0.0000
145 F A 0.0000
146 V A 0.0000
147 Y A 0.4474
148 V A 0.0000
149 D A -1.2425
150 G A -0.1861
151 V A 1.3286
152 L A 0.7823
153 V A 0.0000
154 G A -0.5945
155 N A -1.2932
156 P A -0.5658
157 A A -0.2404
158 M A 0.4245
159 L A 0.0000
160 P A -0.9827
161 T A -1.2500
162 P A -1.3581
163 E A -2.4427
164 E A -2.3968
165 R A 0.0000
166 W A -0.1477
167 T A -0.5815
168 E A -0.7430
169 F A 0.0000
170 S A 0.0000
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 -2.4272
179 G A -1.6508
180 D A -1.4086
181 S A -1.1800
182 G A -1.0607
183 S A 0.0000
184 D A -0.5961
185 A A 0.0000
186 T A -0.8297
187 L A 0.0000
188 T A -0.7979
189 D A -0.6593
190 V A 0.0000
191 F A 0.6317
192 L A 0.0000
193 Y A 0.0000
194 N A -0.7635
195 R A -1.2652
196 P A -0.8206
197 L A -0.2605
198 S A -0.2580
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 -0.3186 2.9211 View CSV PDB
4.5 -0.3728 2.7387 View CSV PDB
5.0 -0.4387 2.4767 View CSV PDB
5.5 -0.5053 2.1755 View CSV PDB
6.0 -0.5609 2.0213 View CSV PDB
6.5 -0.5968 2.0213 View CSV PDB
7.0 -0.6111 2.0213 View CSV PDB
7.5 -0.6099 2.0213 View CSV PDB
8.0 -0.5998 2.0213 View CSV PDB
8.5 -0.5831 2.0213 View CSV PDB
9.0 -0.5597 2.0213 View CSV PDB