Project name: c67ab1cdd815801

Status: done

Started: 2026-04-14 04:40:29
Chain sequence(s) A: LTEEQIAEFKEAFSLFDKDGDGTITTKELGTVMRSLGQNPTEAELQDMINEVDADGNGTIDFPEFLTMMARKMKDTDSEEEIREAFRVFDKDGNGYISAAELRHVMTNLGEKLTDEEVDEMIREADIDGDGQVNYEEFVQMMTA
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c67ab1cdd815801/tmp/folded.pdb                (00:02:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:10)
Show buried residues
Minimal score value
-5.1767
Maximal score value
0.3981
Average score
-1.7415
Total score value
-250.772
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
4 L A 0.3041
5 T A -0.9775
6 E A -2.3996
7 E A -2.8035
8 Q A -1.9989
9 I A -1.6628
10 A A -2.5670
11 E A -3.4222
12 F A 0.0000
13 K A -2.5778
14 E A -2.6619
15 A A -1.1199
16 F A 0.0000
17 S A -1.1988
18 L A 0.3981
19 F A -0.1838
20 D A 0.0000
21 K A -2.7747
22 D A -3.2309
23 G A -2.6197
24 D A -3.0286
25 G A -1.8803
26 T A -1.4929
27 I A 0.0000
28 T A -0.9935
29 T A -1.8833
30 K A -2.1920
31 E A 0.0000
32 L A -0.5152
33 G A 0.0000
34 T A -1.0494
35 V A 0.0000
36 M A -0.7337
37 R A -1.5308
38 S A -0.4597
39 L A 0.3678
40 G A -0.9705
41 Q A -1.9349
42 N A -2.4710
43 P A -2.1170
44 T A -1.9889
45 E A -3.1408
46 A A -2.2660
47 E A -3.1032
48 L A 0.0000
49 Q A -3.4917
50 D A -3.7329
51 M A -2.2855
52 I A 0.0000
53 N A -3.6043
54 E A -2.9001
55 V A -1.6592
56 D A -2.3130
57 A A -1.9004
58 D A -2.7040
59 G A -2.5321
60 N A -2.4702
61 G A -1.8915
62 T A -1.3997
63 I A 0.0000
64 D A -1.3081
65 F A -0.4669
66 P A -0.2777
67 E A -0.5298
68 F A 0.0000
69 L A -0.3057
70 T A -0.5015
71 M A -0.9823
72 M A -1.1667
73 A A -1.8154
74 R A -3.4365
75 K A -3.7135
76 M A -2.9285
77 K A -4.3283
78 D A -4.9623
79 T A -4.0792
80 D A -4.7829
81 S A -4.3679
82 E A -4.6150
83 E A -5.1767
84 E A -4.8354
85 I A 0.0000
86 R A -4.0473
87 E A -3.9282
88 A A -1.8883
89 F A 0.0000
90 R A -2.5850
91 V A -0.2811
92 F A -0.6444
93 D A 0.0000
94 K A -2.7865
95 D A -3.1981
96 G A -2.5558
97 N A -2.4791
98 G A -1.5145
99 Y A -0.7873
100 I A 0.0000
101 S A -0.9291
102 A A -1.5117
103 A A -0.9946
104 E A 0.0000
105 L A 0.0000
106 R A -2.1887
107 H A -1.8947
108 V A -0.8916
109 M A -1.2411
110 T A -1.9018
111 N A -1.5056
112 L A -0.1915
113 G A -1.3333
114 E A -2.7335
115 K A -3.1004
116 L A -2.6199
117 T A -2.6203
118 D A -3.7607
119 E A -3.9287
120 E A -3.6484
121 V A 0.0000
122 D A -3.7813
123 E A -4.1186
124 M A -2.5559
125 I A 0.0000
126 R A -3.1550
127 E A -2.6972
128 A A -1.6347
129 D A -1.8048
130 I A -0.3744
131 D A -1.7266
132 G A -2.1390
133 D A -2.5299
134 G A -1.7457
135 Q A -1.2828
136 V A 0.0000
137 N A -0.9628
138 Y A -1.1933
139 E A -1.6695
140 E A 0.0000
141 F A 0.0000
142 V A -0.7883
143 Q A -0.8235
144 M A -0.1912
145 M A 0.3251
146 T A 0.0839
147 A A 0.0303
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 -1.0889 2.2817 View CSV PDB
4.5 -1.2762 2.2252 View CSV PDB
5.0 -1.5163 2.1591 View CSV PDB
5.5 -1.7709 2.0882 View CSV PDB
6.0 -2.0012 2.0168 View CSV PDB
6.5 -2.1765 1.9487 View CSV PDB
7.0 -2.2854 1.8873 View CSV PDB
7.5 -2.3423 1.8338 View CSV PDB
8.0 -2.3688 1.7881 View CSV PDB
8.5 -2.3746 1.7532 View CSV PDB
9.0 -2.3582 1.7322 View CSV PDB