Project name: 5fbfb65a2331507

Status: done

Started: 2026-06-24 19:57:27
Chain sequence(s) A: MLDVDAKQPPHVVHVNPSDDLGAVVRGFRGMIETEAEILISRGFRVGVIRPANSPGIDQLREAGAEVLEFRKADELSATVAKGSENALAAVVYIDMDDDLSVEAGSRATDVLTEKGIPVTVGVAEADIEQSESLAADRAAEARDRLSTIAPGAPVVRTSGLTFAGVRDKVDASLSLAEA
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/5fbfb65a2331507/tmp/folded.pdb                (00:03:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:26)
Show buried residues
Minimal score value
-4.2589
Maximal score value
0.5999
Average score
-1.1335
Total score value
-202.8946
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 0.5999
2 L A -0.0551
3 D A -1.2085
4 V A -1.3038
5 D A -1.7493
6 A A -1.8759
7 K A -2.4246
8 Q A -2.3667
9 P A -1.9089
10 P A -1.1443
11 H A 0.0000
12 V A 0.0000
13 V A 0.0000
14 H A 0.0000
15 V A 0.0000
16 N A 0.0000
17 P A 0.0000
18 S A -1.6510
19 D A -3.0985
20 D A -2.7605
21 L A -2.3802
22 G A -1.6798
23 A A -1.4318
24 V A -1.3212
25 V A 0.0000
26 R A -2.3226
27 G A -1.9203
28 F A 0.0000
29 R A -2.0969
30 G A -1.0930
31 M A -0.4816
32 I A 0.0000
33 E A 0.0000
34 T A -0.3390
35 E A 0.0000
36 A A 0.0000
37 E A -1.5024
38 I A -0.4623
39 L A 0.0000
40 I A -0.9734
41 S A -1.1811
42 R A -1.7587
43 G A -1.6639
44 F A 0.0000
45 R A -1.8518
46 V A 0.0000
47 G A 0.0000
48 V A 0.0000
49 I A 0.0000
50 R A 0.0000
51 P A 0.0000
52 A A -2.0815
53 N A -1.9620
54 S A 0.0000
55 P A -1.1702
56 G A -1.8244
57 I A -2.2819
58 D A -3.4762
59 Q A -3.2545
60 L A 0.0000
61 R A -4.2589
62 E A -3.9943
63 A A -2.6473
64 G A -2.7175
65 A A 0.0000
66 E A -2.7510
67 V A -1.6267
68 L A 0.0000
69 E A -2.1890
70 F A 0.0000
71 R A -3.8266
72 K A -3.8421
73 A A -2.8273
74 D A -2.9610
75 E A -2.4170
76 L A 0.0000
77 S A -1.1123
78 A A -0.8187
79 T A -1.3394
80 V A 0.0000
81 A A -1.6089
82 K A -2.3919
83 G A 0.0000
84 S A 0.0000
85 E A -3.0421
86 N A -2.3472
87 A A -1.2902
88 L A -0.1709
89 A A 0.0000
90 A A 0.0000
91 V A 0.0000
92 V A 0.0000
93 Y A 0.0000
94 I A 0.0000
95 D A 0.0000
96 M A 0.0000
97 D A -2.7620
98 D A -2.8222
99 D A -2.7474
100 L A -1.5379
101 S A 0.0000
102 V A 0.0000
103 E A -2.2587
104 A A 0.0000
105 G A 0.0000
106 S A -1.1475
107 R A -1.4641
108 A A 0.0000
109 T A 0.0000
110 D A -2.4842
111 V A -1.7845
112 L A 0.0000
113 T A -2.0881
114 E A -2.9899
115 K A -2.9119
116 G A -1.7450
117 I A 0.0000
118 P A -0.5528
119 V A 0.0000
120 T A 0.0000
121 V A 0.0000
122 G A 0.0000
123 V A 0.0000
124 A A 0.0000
125 E A -1.8373
126 A A -1.4888
127 D A -1.6668
128 I A 0.0221
129 E A -1.6354
130 Q A -1.4484
131 S A -1.4535
132 E A -2.4699
133 S A -1.4833
134 L A -1.3846
135 A A -1.7881
136 A A -1.7333
137 D A -2.6480
138 R A -2.6190
139 A A -2.0488
140 A A -2.4348
141 E A -3.5179
142 A A 0.0000
143 R A -3.2473
144 D A -3.3904
145 R A -2.2824
146 L A 0.0000
147 S A -1.6022
148 T A -0.6078
149 I A -0.7377
150 A A 0.0000
151 P A -0.7911
152 G A -0.5527
153 A A 0.0000
154 P A -0.3555
155 V A -0.6838
156 V A -0.6450
157 R A -1.4597
158 T A 0.0000
159 S A -0.5580
160 G A -0.3745
161 L A 0.5538
162 T A 0.0562
163 F A -0.3637
164 A A -0.6158
165 G A -0.9748
166 V A 0.0000
167 R A -1.5609
168 D A -2.5997
169 K A 0.0000
170 V A 0.0000
171 D A -1.9310
172 A A -1.1047
173 S A 0.0000
174 L A -0.6225
175 S A -0.7872
176 L A -0.2696
177 A A -0.5419
178 E A -1.5926
179 A A -0.6819
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 -0.6612 2.278 View CSV PDB
4.5 -0.7922 1.9301 View CSV PDB
5.0 -0.955 1.4999 View CSV PDB
5.5 -1.1326 1.1594 View CSV PDB
6.0 -1.307 1.1111 View CSV PDB
6.5 -1.4615 1.0625 View CSV PDB
7.0 -1.5862 1.0141 View CSV PDB
7.5 -1.6823 0.9664 View CSV PDB
8.0 -1.7566 0.9207 View CSV PDB
8.5 -1.81 0.8803 View CSV PDB
9.0 -1.8372 0.8505 View CSV PDB