Project name: cf8c5a813b9027b

Status: done

Started: 2026-08-09 10:10:22
Chain sequence(s) A: PHLLGYSEKICQIDRLIHVSSWLRNHSQFQGYVGQRGGRSQVSYYPAENSYSRWSGLLSPCDADWLGMLVVKKAKGSDMIVPGPSYKGKVFFERPTFDGYVGWGCSSGKSRTESGELCSSDSGTSSGLLPSDRVLWIGDVACQ
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 partially or entirely disordered. Average 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                                          (00:01:42)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cf8c5a813b9027b/tmp/folded.pdb                (00:01:42)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:14)
Show buried residues
Minimal score value
-2.8342
Maximal score value
2.4614
Average score
-0.5192
Total score value
-74.2411
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
20 P A -0.4497
21 H A -0.7201
22 L A 0.4864
23 L A 1.4786
24 G A 0.9397
25 Y A 1.5690
26 S A 0.5369
27 E A -0.1946
28 K A 0.4593
29 I A 0.6727
30 C A -0.0574
31 Q A -0.7698
32 I A 0.0000
33 D A -2.4030
34 R A -2.8091
35 L A 0.0000
36 I A -0.2610
37 H A 0.0000
38 V A 0.0000
39 S A 0.0000
40 S A -0.3502
41 W A -0.4800
42 L A 0.0000
43 R A -2.2199
44 N A -2.4809
45 H A -2.3412
46 S A -1.7937
47 Q A -2.3782
48 F A -1.5352
49 Q A -1.6703
50 G A -0.1802
51 Y A 1.0730
52 V A 0.0000
53 G A -1.2722
54 Q A -1.3764
55 R A -2.4714
56 G A -2.2282
57 G A -2.3624
58 R A -2.2989
59 S A -1.6187
60 Q A -2.1054
61 V A 0.0000
62 S A -0.6347
63 Y A -0.0781
64 Y A 0.6700
65 P A -0.3631
66 A A -0.6883
67 E A -2.0107
68 N A -1.4821
69 S A -0.8072
70 Y A 0.3345
71 S A -0.7545
72 R A -1.4780
73 W A 0.2264
74 S A -0.2598
75 G A -0.0660
76 L A 0.4877
77 L A 0.3098
78 S A 0.0000
79 P A 0.0000
80 C A 0.5147
81 D A 0.0000
82 A A 0.0000
83 D A 0.9496
84 W A 0.7513
85 L A 0.8418
86 G A 0.5540
87 M A 1.3268
88 L A 2.4614
89 V A 2.2249
90 V A 0.8470
91 K A -1.3212
92 K A -2.1683
93 A A -1.4745
94 K A -1.4715
95 G A -0.9500
96 S A -0.5099
97 D A 0.0681
98 M A 0.9679
99 I A 1.0118
100 V A 1.3498
101 P A 0.3701
102 G A 0.2808
103 P A -0.2184
104 S A -1.2222
105 Y A 0.0000
106 K A -2.7854
107 G A -2.1386
108 K A -1.7391
109 V A 0.0000
110 F A 0.0000
111 F A 0.0000
112 E A 0.0000
113 R A -0.1667
114 P A 0.0436
115 T A 0.2332
116 F A 1.0612
117 D A -0.9893
118 G A -0.0098
119 Y A -0.0160
120 V A 0.0000
121 G A 0.0000
122 W A -0.2751
123 G A -0.2881
124 C A -0.3297
125 S A -0.9340
126 S A -1.3034
127 G A -1.4516
128 K A -1.6576
129 S A 0.0000
130 R A -1.7124
131 T A -2.1044
132 E A -2.8342
133 S A -1.7515
134 G A -1.3014
135 E A -1.2249
136 L A 0.3133
137 C A -0.2214
138 S A -1.1322
139 S A -1.5459
140 D A -2.5430
141 S A -1.6133
142 G A -1.4768
143 T A -1.1542
144 S A -1.0037
145 S A -0.3473
146 G A -0.1753
147 L A 0.6997
148 L A 0.0000
149 P A -1.0322
150 S A 0.0000
151 D A -2.2986
152 R A -1.8010
153 V A 0.0000
154 L A 0.0000
155 W A 0.0000
156 I A 0.2622
157 G A -0.4605
158 D A -1.0344
159 V A 0.0823
160 A A 0.0992
161 C A -0.1778
162 Q A -0.9824
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.416 4.4181 View CSV PDB
4.5 -0.4796 4.2474 View CSV PDB
5.0 -0.5536 4.0502 View CSV PDB
5.5 -0.6262 3.8425 View CSV PDB
6.0 -0.6861 3.6314 View CSV PDB
6.5 -0.7258 3.4194 View CSV PDB
7.0 -0.7462 3.2079 View CSV PDB
7.5 -0.7543 2.999 View CSV PDB
8.0 -0.7545 2.8092 View CSV PDB
8.5 -0.7457 2.8277 View CSV PDB
9.0 -0.7253 2.8498 View CSV PDB