Project name: ff846487517190c

Status: done

Started: 2026-02-09 18:15:25
Chain sequence(s) A: DNCEVKEMLEKMIEEIKKMLEKAIKEVKCMLEKMIKEIKKMLENGEDSECILKEAKEMAEKILKMVIELAEKILCEAKEMAEKILKKVKELGVDNCEVKKMLEKMIEEIKKMLEKAIKEVKCMLEKMIKEIEKMLENGEDSECILKKAKEMAEKILKMVIELAEKILCKAKEMAEEILKKVKELGGG
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:17:29)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ff846487517190c/tmp/folded.pdb                (00:17:29)
[INFO]       Main:     Simulation completed successfully.                                          (00:22:38)
Show buried residues
Minimal score value
-4.5232
Maximal score value
0.0
Average score
-2.1747
Total score value
-406.6725
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 D A -2.7113
2 N A -2.8908
3 C A -1.8755
4 E A -2.5744
5 V A 0.0000
6 K A -3.3657
7 E A -3.3611
8 M A -2.5816
9 L A 0.0000
10 E A -4.3962
11 K A -3.7565
12 M A 0.0000
13 I A 0.0000
14 E A -3.4743
15 E A -3.3150
16 I A 0.0000
17 K A -3.3091
18 K A -3.1086
19 M A 0.0000
20 L A 0.0000
21 E A -3.8118
22 K A -3.6524
23 A A -2.4260
24 I A -2.2940
25 K A -3.2544
26 E A -2.9323
27 V A 0.0000
28 K A -3.0183
29 C A -1.6629
30 M A -1.6786
31 L A 0.0000
32 E A -3.0039
33 K A -2.3019
34 M A 0.0000
35 I A -2.4100
36 K A -3.0950
37 E A -2.7765
38 I A 0.0000
39 K A -3.3267
40 K A -3.7773
41 M A 0.0000
42 L A -3.3953
43 E A -3.7893
44 N A -3.5207
45 G A -3.0118
46 E A -3.4851
47 D A -3.1635
48 S A -2.9399
49 E A -3.3616
50 C A -2.4519
51 I A 0.0000
52 L A 0.0000
53 K A -3.3970
54 E A -3.1044
55 A A 0.0000
56 K A -3.9639
57 E A -4.0834
58 M A 0.0000
59 A A 0.0000
60 E A -4.2063
61 K A -3.1583
62 I A 0.0000
63 L A -2.3564
64 K A -2.7622
65 M A -1.8981
66 V A -1.3734
67 I A -1.7159
68 E A -2.6334
69 L A -1.8508
70 A A 0.0000
71 E A -2.8886
72 K A -2.4145
73 I A 0.0000
74 L A -1.9700
75 C A -1.4969
76 E A -2.5765
77 A A 0.0000
78 K A -3.5133
79 E A -3.4908
80 M A -2.8155
81 A A 0.0000
82 E A -4.1565
83 K A -3.2707
84 I A 0.0000
85 L A -2.8548
86 K A -3.8042
87 K A -3.2750
88 V A 0.0000
89 K A -3.7924
90 E A -3.3520
91 L A -2.4611
92 G A -1.8886
93 V A -2.1906
94 D A -2.5964
95 N A -2.6398
96 C A -1.6078
97 E A -2.3062
98 V A 0.0000
99 K A -3.4203
100 K A -3.4528
101 M A 0.0000
102 L A 0.0000
103 E A -4.4116
104 K A -3.8466
105 M A 0.0000
106 I A -2.7886
107 E A -3.5447
108 E A -3.0681
109 I A 0.0000
110 K A -3.5229
111 K A -3.5856
112 M A -2.7645
113 L A 0.0000
114 E A -3.7886
115 K A -3.5949
116 A A -2.3879
117 I A -2.2789
118 K A -3.1715
119 E A -2.7252
120 V A 0.0000
121 K A -2.9630
122 C A -1.6240
123 M A -1.6131
124 L A 0.0000
125 E A -3.0342
126 K A -2.3614
127 M A 0.0000
128 I A -2.3996
129 K A -3.0843
130 E A -2.8154
131 I A 0.0000
132 E A -3.2507
133 K A -3.7272
134 M A 0.0000
135 L A -3.3551
136 E A -3.7713
137 N A -3.4743
138 G A -2.8709
139 E A -3.3750
140 D A -3.0987
141 S A -2.9962
142 E A -3.3182
143 C A -2.3713
144 I A 0.0000
145 L A 0.0000
146 K A -3.1802
147 K A -2.8632
148 A A 0.0000
149 K A -3.4908
150 E A -3.4413
151 M A 0.0000
152 A A 0.0000
153 E A -3.8874
154 K A -2.8321
155 I A 0.0000
156 L A -2.2131
157 K A -2.7001
158 M A -1.8332
159 V A -1.3468
160 I A -1.7005
161 E A -2.6760
162 L A 0.0000
163 A A 0.0000
164 E A -2.9388
165 K A -2.4393
166 I A 0.0000
167 L A -1.9857
168 C A -1.5741
169 K A -2.1984
170 A A 0.0000
171 K A -3.7718
172 E A -3.6706
173 M A -3.0187
174 A A 0.0000
175 E A -4.5232
176 E A -3.9514
177 I A 0.0000
178 L A -2.8283
179 K A -3.8339
180 K A -3.0403
181 V A 0.0000
182 K A -3.4353
183 E A -3.0270
184 L A -1.9106
185 G A -2.1883
186 G A -1.4756
187 G A -1.7130
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 -2.3672 0.0 View CSV PDB
4.5 -2.5351 0.0 View CSV PDB
5.0 -2.7637 0.0 View CSV PDB
5.5 -2.9973 0.0 View CSV PDB
6.0 -3.163 0.0 View CSV PDB
6.5 -3.2028 0.0 View CSV PDB
7.0 -3.1064 0.0 View CSV PDB
7.5 -2.9097 0.0 View CSV PDB
8.0 -2.6592 0.0 View CSV PDB
8.5 -2.3836 0.0 View CSV PDB
9.0 -2.0967 0.0 View CSV PDB