Project name: 6900a85087f1a00

Status: done

Started: 2026-05-07 17:55:36
Chain sequence(s) A: LVVLVAAGELEEALALVEAALALGVEEVVVEAAEVEALEALAAAGVEAVELAAGEAEELAALLEAAAALGAEEVVVAAGELEVLELALELGAVALVVAAGEVEEALALVAALEELGAEEVVVAVEEAEALEALLAAGAEAVLVAAGEAEEALALVALAEAGGAEEVVVEVEELELLEALAAA
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]                                                (00:00:13)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:13)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:13)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:13)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:13)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:13)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6900a85087f1a00/tmp/folded.pdb                (00:02:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:43)
Show buried residues
Minimal score value
-3.793
Maximal score value
0.6588
Average score
-1.1586
Total score value
-210.8573
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 L A 0.1689
2 V A 0.0008
3 V A 0.0000
4 L A 0.0000
5 V A 0.0000
6 A A -1.6538
7 A A -2.5382
8 G A -2.2706
9 E A -3.0509
10 L A -2.4032
11 E A -3.1065
12 E A -3.7930
13 A A 0.0000
14 L A -1.5221
15 A A -1.5788
16 L A 0.0000
17 V A 0.0000
18 E A -1.2816
19 A A -0.2897
20 A A 0.0000
21 L A 0.6588
22 A A 0.5671
23 L A 0.2904
24 G A -0.2147
25 V A -0.2889
26 E A -1.5529
27 E A -1.2190
28 V A 0.0000
29 V A 0.0000
30 V A 0.0000
31 E A -0.8573
32 A A 0.0000
33 A A -1.4275
34 E A -2.6339
35 V A -2.0371
36 E A -2.7085
37 A A -2.2783
38 L A 0.0000
39 E A -2.3308
40 A A -1.3148
41 L A 0.0000
42 A A -1.0833
43 A A -0.5529
44 A A -0.6926
45 G A -0.9641
46 V A 0.0000
47 E A -2.2172
48 A A 0.0000
49 V A 0.0000
50 E A 0.0000
51 L A 0.0000
52 A A -0.8698
53 A A -1.7603
54 G A -2.2144
55 E A -3.5015
56 A A -2.6055
57 E A -3.2232
58 E A -3.4512
59 L A 0.0000
60 A A -1.6577
61 A A -1.7452
62 L A 0.0000
63 L A 0.0000
64 E A -1.6243
65 A A -1.3296
66 A A 0.0000
67 A A -0.9190
68 A A -0.4608
69 L A -0.5519
70 G A -1.2196
71 A A -1.6731
72 E A -2.5589
73 E A -1.9222
74 V A 0.0000
75 V A 0.0000
76 V A 0.0000
77 A A -0.3867
78 A A -1.1535
79 G A -1.7231
80 E A -2.6009
81 L A -1.5060
82 E A -2.5512
83 V A 0.0000
84 L A 0.0000
85 E A -1.4839
86 L A -1.0611
87 A A 0.0000
88 L A -0.7712
89 E A -1.4328
90 L A -0.5162
91 G A -0.6613
92 A A 0.0000
93 V A -0.0234
94 A A 0.0000
95 L A 0.0000
96 V A 0.0000
97 V A 0.0000
98 A A -0.9559
99 A A -1.6454
100 G A -2.0141
101 E A -2.9793
102 V A -2.2669
103 E A -3.0600
104 E A -3.1741
105 A A 0.0000
106 L A -0.9911
107 A A -1.0146
108 L A -0.9203
109 V A -0.6478
110 A A -0.8578
111 A A -0.7610
112 L A 0.0000
113 E A -2.9424
114 E A -2.4446
115 L A -1.1251
116 G A -1.7729
117 A A -1.9912
118 E A -2.6121
119 E A -2.1568
120 V A 0.0000
121 V A 0.0000
122 V A 0.0000
123 A A -0.6387
124 V A 0.0000
125 E A -3.2096
126 E A -3.7366
127 A A -2.7909
128 E A -3.1974
129 A A 0.0000
130 L A 0.0000
131 E A -2.6606
132 A A -1.5248
133 L A 0.0000
134 L A -1.3796
135 A A -0.7444
136 A A -0.6373
137 G A -0.9809
138 A A -1.2967
139 E A -2.3824
140 A A 0.0000
141 V A 0.0000
142 L A 0.0000
143 V A 0.0000
144 A A -1.7375
145 A A -2.4623
146 G A -2.5678
147 E A -3.2060
148 A A -2.9076
149 E A -3.0437
150 E A -3.5651
151 A A 0.0000
152 L A -0.8276
153 A A -0.7461
154 L A 0.0000
155 V A 0.0000
156 A A -0.4792
157 L A -0.5938
158 A A 0.0000
159 E A -2.2339
160 A A -1.2300
161 G A -1.8278
162 G A -2.0348
163 A A -2.4201
164 E A -2.8475
165 E A -1.7421
166 V A 0.0000
167 V A 0.2337
168 V A 0.0000
169 E A -1.1574
170 V A 0.0000
171 E A -3.2156
172 E A -3.4937
173 L A -1.9509
174 E A -2.9887
175 L A 0.0000
176 L A 0.0000
177 E A -2.2315
178 A A -1.5046
179 L A -0.4395
180 A A -0.5176
181 A A -0.2441
182 A A -0.0255
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 -0.0008 2.1594 View CSV PDB
4.5 -0.164 2.0337 View CSV PDB
5.0 -0.4086 1.8306 View CSV PDB
5.5 -0.6976 1.6533 View CSV PDB
6.0 -0.9852 1.5328 View CSV PDB
6.5 -1.2253 1.4292 View CSV PDB
7.0 -1.3824 1.3596 View CSV PDB
7.5 -1.46 1.3251 View CSV PDB
8.0 -1.4905 1.3117 View CSV PDB
8.5 -1.501 1.3071 View CSV PDB
9.0 -1.5044 1.3057 View CSV PDB