Project name: d0caed1d3d46480

Status: done

Started: 2026-06-25 18:42:47
Chain sequence(s) A: DPKRLYCKNGGFFLRIHPDGRVDGVREKSDPHIKLQLQAEERGVVSIKGVSANRYLAMKEDGRLLASKSVTDECFFFERLESNNYNTYRSRKYTSWYVALKRTGQYKLGSKTGPGQKAILFLPMSA
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]                                                (00:00:08)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:08)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:08)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:08)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:08)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:08)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d0caed1d3d46480/tmp/folded.pdb                (00:02:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:00)
Show buried residues
Minimal score value
-3.6624
Maximal score value
0.413
Average score
-1.015
Total score value
-127.8907
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
19 D A -2.1556
20 P A -1.5454
21 K A -1.2954
22 R A -0.9142
23 L A 0.0000
24 Y A -0.1055
25 C A 0.0000
26 K A -1.4506
27 N A 0.0000
28 G A -1.6601
29 G A -1.2488
30 F A 0.0000
31 F A 0.0000
32 L A 0.0000
33 R A -1.1793
34 I A 0.0000
35 H A -1.7848
36 P A -2.0156
37 D A -2.6568
38 G A 0.0000
39 R A -2.4368
40 V A 0.0000
41 D A -1.1193
42 G A -1.3028
43 V A -1.8308
44 R A -3.1387
45 E A -3.6624
46 K A -3.3420
47 S A -2.1448
48 D A -1.9871
49 P A -1.2178
50 H A -1.1025
51 I A 0.0000
52 K A -1.6278
53 L A 0.0000
54 Q A -1.1294
55 L A -0.8855
56 Q A -1.2443
57 A A -1.8328
58 E A -2.8617
59 E A -3.4675
60 R A -3.2924
61 G A -2.1829
62 V A 0.0000
63 V A 0.0000
64 S A 0.0000
65 I A 0.0000
66 K A -0.8023
67 G A 0.0000
68 V A -0.6700
69 S A -0.8043
70 A A 0.0000
71 N A -2.0837
72 R A -1.9089
73 Y A -0.4842
74 L A 0.0000
75 A A 0.0000
76 M A 0.0000
77 K A -2.3575
78 E A -3.2418
79 D A -2.9552
80 G A 0.0000
81 R A -1.9102
82 L A 0.0000
83 L A -0.8417
84 A A 0.0000
85 S A -1.3357
86 K A -2.1822
87 S A -0.6610
88 V A 0.2978
89 T A -0.5654
90 D A -1.9489
91 E A -1.5504
92 C A 0.0000
93 F A -0.9823
94 F A 0.0000
95 F A -1.2267
96 E A -1.0370
97 R A -0.8622
98 L A 0.1557
99 E A -0.8264
100 S A -1.1480
101 N A -1.7883
102 N A -1.5832
103 Y A -0.6330
104 N A -0.2773
105 T A 0.0000
106 Y A 0.0000
107 R A -0.7697
108 S A 0.0000
109 R A -1.4028
110 K A -2.1570
111 Y A -1.3613
112 T A -0.6015
113 S A -0.6405
114 W A -0.6824
115 Y A 0.0000
116 V A 0.0000
117 A A 0.0000
118 L A 0.0000
119 K A -2.2187
120 R A -2.7473
121 T A -1.5050
122 G A 0.0000
123 Q A -1.4407
124 Y A -1.1619
125 K A -1.1935
126 L A -0.9662
127 G A 0.0000
128 S A -1.4857
129 K A -1.6821
130 T A -1.2031
131 G A -0.9915
132 P A -0.8114
133 G A -1.1058
134 Q A -1.6196
135 K A -2.3069
136 A A 0.0000
137 I A 0.0000
138 L A -0.7035
139 F A 0.0000
140 L A 0.4130
141 P A 0.1941
142 M A 0.0429
143 S A -0.7434
144 A A -1.0035
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 -1.2361 1.2274 View CSV PDB
4.5 -1.3044 1.2281 View CSV PDB
5.0 -1.3797 1.2302 View CSV PDB
5.5 -1.4494 1.2366 View CSV PDB
6.0 -1.4971 1.2528 View CSV PDB
6.5 -1.509 1.2852 View CSV PDB
7.0 -1.4864 1.3333 View CSV PDB
7.5 -1.4418 1.3904 View CSV PDB
8.0 -1.3842 1.4512 View CSV PDB
8.5 -1.3151 1.5131 View CSV PDB
9.0 -1.236 1.5751 View CSV PDB