Project name: 3180

Status: done

Started: 2026-02-09 03:57:33
Chain sequence(s) A: AKGNEEVKKMLECMIEEIKKMLEKAIEEVQKMLNEMIEEIKKMLECGEDSEKILEKAEEMACEILNMVIKLAQEILNKAREMAKEILKKVECLGVDNEEVGKMLECMIKEIEQMLQEAIKKVQEMLDKMIKEIKKMLECGEDSKTILEKAKEMACEILKMVKELAEKILAKAEEMAKKILEKVECLGKKNQ
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:14:00)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/86ea3162c780d1e/tmp/folded.pdb                (00:14:00)
[INFO]       Main:     Simulation completed successfully.                                          (00:18:31)
Show buried residues
Minimal score value
-4.5002
Maximal score value
0.0
Average score
-2.0888
Total score value
-398.9634
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 A A -1.5377
2 K A -2.2938
3 G A -1.6080
4 N A -2.1220
5 E A -2.7241
6 E A -2.6636
7 V A 0.0000
8 K A -3.0089
9 K A -2.6483
10 M A -1.8388
11 L A 0.0000
12 E A -2.9082
13 C A -1.3200
14 M A 0.0000
15 I A -1.8290
16 E A -2.5642
17 E A -2.6309
18 I A 0.0000
19 K A -3.0267
20 K A -3.5281
21 M A -2.9515
22 L A 0.0000
23 E A -4.2969
24 K A -3.8745
25 A A -2.7618
26 I A -2.9287
27 E A -3.8699
28 E A -3.0624
29 V A 0.0000
30 Q A -2.7655
31 K A -3.3701
32 M A -2.5491
33 L A 0.0000
34 N A -2.8766
35 E A -3.2873
36 M A 0.0000
37 I A 0.0000
38 E A -2.9133
39 E A -2.8026
40 I A 0.0000
41 K A -2.7319
42 K A -2.7519
43 M A -2.3026
44 L A -2.3753
45 E A -2.5481
46 C A -1.2267
47 G A -1.7077
48 E A -2.6613
49 D A -3.1483
50 S A -3.2205
51 E A -3.9909
52 K A -3.8913
53 I A 0.0000
54 L A -3.3597
55 E A -4.1092
56 K A -3.3143
57 A A 0.0000
58 E A -3.9796
59 E A -3.5490
60 M A -2.5524
61 A A 0.0000
62 C A -1.6227
63 E A -2.1702
64 I A 0.0000
65 L A -0.8749
66 N A -1.1579
67 M A -0.9521
68 V A -0.5417
69 I A -0.8494
70 K A -1.9824
71 L A -1.6319
72 A A 0.0000
73 Q A -2.7008
74 E A -3.0148
75 I A 0.0000
76 L A -2.9700
77 N A -3.4149
78 K A -3.3058
79 A A 0.0000
80 R A -4.5002
81 E A -4.1415
82 M A -2.9156
83 A A 0.0000
84 K A -4.2306
85 E A -3.9519
86 I A 0.0000
87 L A -2.6841
88 K A -3.2173
89 K A -2.2611
90 V A 0.0000
91 E A -2.9476
92 C A -0.7558
93 L A -0.6042
94 G A -1.2267
95 V A 0.0000
96 D A -3.1538
97 N A -3.2603
98 E A -3.6637
99 E A -3.2645
100 V A 0.0000
101 G A -3.0751
102 K A -2.9594
103 M A -1.9633
104 L A 0.0000
105 E A -3.0306
106 C A -1.8031
107 M A 0.0000
108 I A 0.0000
109 K A -3.5426
110 E A -3.1123
111 I A 0.0000
112 E A -3.6362
113 Q A -3.2325
114 M A -2.4825
115 L A 0.0000
116 Q A -2.5275
117 E A -2.6003
118 A A -2.0542
119 I A -1.6431
120 K A -2.8980
121 K A -2.6368
122 V A 0.0000
123 Q A -2.7661
124 E A -3.4848
125 M A -2.6979
126 L A 0.0000
127 D A -3.3741
128 K A -3.6077
129 M A 0.0000
130 I A 0.0000
131 K A -3.8153
132 E A -3.5203
133 I A 0.0000
134 K A -3.2287
135 K A -3.2949
136 M A 0.0000
137 L A -2.7568
138 E A -2.7909
139 C A -1.4400
140 G A -1.9965
141 E A -2.8465
142 D A -2.9053
143 S A -2.8083
144 K A -3.1680
145 T A -2.4203
146 I A 0.0000
147 L A -2.3509
148 E A -2.9554
149 K A -2.6413
150 A A 0.0000
151 K A -2.7632
152 E A -3.0566
153 M A -2.3784
154 A A 0.0000
155 C A -1.7838
156 E A -2.5883
157 I A 0.0000
158 L A -1.9683
159 K A -2.7317
160 M A -2.1545
161 V A -1.9147
162 K A -3.5053
163 E A -3.5540
164 L A 0.0000
165 A A 0.0000
166 E A -3.6125
167 K A -2.9758
168 I A 0.0000
169 L A -1.9692
170 A A -1.9315
171 K A -2.3363
172 A A 0.0000
173 E A -2.9432
174 E A -3.1511
175 M A -2.2608
176 A A 0.0000
177 K A -3.7799
178 K A -3.0134
179 I A 0.0000
180 L A -2.1110
181 E A -2.8767
182 K A -1.9267
183 V A 0.0000
184 E A -2.1250
185 C A -1.5480
186 L A -2.3033
187 G A -2.6331
188 K A -3.3149
189 K A -3.4536
190 N A -3.4057
191 Q A -2.8738
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 -2.0355 0.7546 View CSV PDB
4.5 -2.1955 0.4999 View CSV PDB
5.0 -2.4197 0.2659 View CSV PDB
5.5 -2.6608 0.0405 View CSV PDB
6.0 -2.8538 0.0 View CSV PDB
6.5 -2.9428 0.0 View CSV PDB
7.0 -2.9092 0.0 View CSV PDB
7.5 -2.7782 0.0 View CSV PDB
8.0 -2.5908 0.0 View CSV PDB
8.5 -2.3762 0.0 View CSV PDB
9.0 -2.1492 0.1886 View CSV PDB