Project name: 344a9959ffca83e

Status: done

Started: 2026-02-24 16:29:26
Chain sequence(s) A: METVITADVLRRGGVDVTRAGLAGNGPVTCSRNVVIKPDAAFTDAIKKDYDVIIRPGGMKGAESLAASSAVGDLLKKQEEKNAFIACICAAPIALKSHGIAKGKKITSHPSVDKQLKEAGYNYSEDRVVVDGKLMTSRGPGTTFEFALAIVEILVGKE
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.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/344a9959ffca83e/tmp/folded.pdb                (00:02:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-4.1995
Maximal score value
1.744
Average score
-0.9524
Total score value
-150.4745
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 M A 1.2820
2 E A 0.7130
3 T A 0.4037
4 V A 0.6079
5 I A 0.7340
6 T A 0.0000
7 A A -1.1880
8 D A -2.2077
9 V A 0.0000
10 L A 0.0000
11 R A -3.3277
12 R A -3.3391
13 G A -1.8362
14 G A -1.6657
15 V A -1.7186
16 D A -2.4084
17 V A -1.4315
18 T A -1.1079
19 R A -1.3866
20 A A -1.1728
21 G A 0.0000
22 L A 0.2525
23 A A -0.0334
24 G A -0.8769
25 N A -2.3426
26 G A -1.5507
27 P A -0.6361
28 V A 0.6677
29 T A 0.4432
30 C A 0.0608
31 S A -1.0315
32 R A -1.7680
33 N A -0.9173
34 V A 1.3422
35 V A 1.7440
36 I A 0.4275
37 K A -1.8709
38 P A 0.0000
39 D A -2.5979
40 A A -2.0147
41 A A 0.0000
42 F A 0.0000
43 T A -1.0275
44 D A -2.1978
45 A A 0.0000
46 I A -1.3252
47 K A -2.4408
48 K A -2.5769
49 D A -3.0034
50 Y A -1.8357
51 D A -2.0973
52 V A -0.5189
53 I A 0.0000
54 I A 0.2555
55 R A 0.0000
56 P A 0.1727
57 G A -0.4546
58 G A -0.9080
59 M A -0.9849
60 K A -2.3009
61 G A -1.5006
62 A A 0.0000
63 E A -2.4377
64 S A -1.3940
65 L A 0.0000
66 A A -1.0319
67 A A -0.5718
68 S A -0.5646
69 S A -0.6744
70 A A -0.6590
71 V A 0.0000
72 G A 0.0000
73 D A -2.6137
74 L A 0.0000
75 L A 0.0000
76 K A -3.6247
77 K A -3.9615
78 Q A 0.0000
79 E A -3.8140
80 E A -4.1995
81 K A -4.1101
82 N A -3.6427
83 A A -2.6444
84 F A -0.9396
85 I A 0.0000
86 A A 0.0000
87 C A 0.0000
88 I A 0.0000
89 C A -0.3090
90 A A 0.0000
91 A A 0.0000
92 P A 0.0000
93 I A -0.8925
94 A A 0.0000
95 L A 0.0000
96 K A -1.1494
97 S A -0.6908
98 H A -0.8440
99 G A -0.9400
100 I A 0.0000
101 A A -1.8664
102 K A -2.4534
103 G A -2.0841
104 K A -2.2026
105 K A -1.9328
106 I A 0.0000
107 T A 0.0000
108 S A 0.0000
109 H A -1.2573
110 P A -1.1760
111 S A -0.9430
112 V A 0.0000
113 D A -2.1557
114 K A -3.0604
115 Q A -2.4636
116 L A 0.0000
117 K A -2.7994
118 E A -3.0086
119 A A -1.5008
120 G A -1.8261
121 Y A -1.8813
122 N A -2.0464
123 Y A -1.5163
124 S A -2.0540
125 E A -3.1286
126 D A -3.2284
127 R A -3.0162
128 V A -1.0442
129 V A 0.0000
130 V A -0.0386
131 D A -1.1675
132 G A -1.2875
133 K A -1.4128
134 L A 0.0000
135 M A 0.0000
136 T A 0.0000
137 S A 0.0000
138 R A -1.5839
139 G A 0.0000
140 P A 0.1030
141 G A -0.3617
142 T A 0.0000
143 T A 0.0000
144 F A 1.6707
145 E A 0.1558
146 F A 0.0000
147 A A 0.0000
148 L A 0.7964
149 A A 0.4879
150 I A 0.0000
151 V A -0.2132
152 E A -0.8018
153 I A 0.4173
154 L A 0.6916
155 V A 0.7995
156 G A -0.8614
157 K A -2.4260
158 E A -2.5914
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 -0.7589 4.5642 View CSV PDB
4.5 -0.848 4.4545 View CSV PDB
5.0 -0.9539 4.3227 View CSV PDB
5.5 -1.0577 4.1866 View CSV PDB
6.0 -1.1392 4.0617 View CSV PDB
6.5 -1.1853 3.9619 View CSV PDB
7.0 -1.196 3.8895 View CSV PDB
7.5 -1.1817 3.835 View CSV PDB
8.0 -1.152 3.79 View CSV PDB
8.5 -1.1091 3.753 View CSV PDB
9.0 -1.0494 3.7271 View CSV PDB