Project name: 2ece43246734557

Status: done

Started: 2026-02-09 17:47:54
Chain sequence(s) A: MGDNEEVKKMLECMIEEIKKMLEKAIKKVKEMLEKMIKEIKKMLECGEDSEKILKKAKEMACKILKMVIELAEKILKKAKEMAEKILKKVKCLGVDNEEVKKMLECMIEEIKKMLEKAIKKVKEMLEKMIKEIKKMLECGEDSEKILKKAKEMACKILKMVIELAEKILKKAKEMAEKILKKVKCLGVGGW
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:18:39)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2ece43246734557/tmp/folded.pdb                (00:18:39)
[INFO]       Main:     Simulation completed successfully.                                          (00:24:01)
Show buried residues
Minimal score value
-4.2273
Maximal score value
1.5076
Average score
-1.965
Total score value
-375.3078
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 -0.1247
2 G A -1.2204
3 D A -2.2352
4 N A -2.6280
5 E A -3.2267
6 E A -3.1948
7 V A 0.0000
8 K A -3.4916
9 K A -3.4205
10 M A -2.1433
11 L A 0.0000
12 E A -3.2425
13 C A -1.6416
14 M A 0.0000
15 I A -2.0403
16 E A -2.3149
17 E A -2.0105
18 I A 0.0000
19 K A -2.3542
20 K A -2.5158
21 M A -2.1082
22 L A 0.0000
23 E A -2.9247
24 K A -3.0970
25 A A -2.2207
26 I A -2.2264
27 K A -3.3822
28 K A -3.1531
29 V A 0.0000
30 K A -3.8893
31 E A -4.0334
32 M A -2.9313
33 L A 0.0000
34 E A -4.2273
35 K A -3.6246
36 M A 0.0000
37 I A -3.1211
38 K A -3.8270
39 E A -3.3427
40 I A 0.0000
41 K A -3.2665
42 K A -3.3500
43 M A 0.0000
44 L A -2.7187
45 E A -2.7432
46 C A -1.3311
47 G A -1.7573
48 E A -2.6141
49 D A -3.0657
50 S A -3.2205
51 E A -3.9263
52 K A -3.6036
53 I A 0.0000
54 L A 0.0000
55 K A -3.7214
56 K A -2.9635
57 A A 0.0000
58 K A -3.3299
59 E A -2.8875
60 M A -2.0319
61 A A 0.0000
62 C A -1.4908
63 K A -1.6613
64 I A 0.0000
65 L A -1.3257
66 K A -1.9964
67 M A -1.3829
68 V A -1.0147
69 I A -1.7458
70 E A -2.6054
71 L A -2.0106
72 A A 0.0000
73 E A -3.3215
74 K A -3.0965
75 I A 0.0000
76 L A -2.8831
77 K A -3.6363
78 K A -3.1339
79 A A 0.0000
80 K A -4.0381
81 E A -3.5934
82 M A 0.0000
83 A A 0.0000
84 E A -3.7044
85 K A -3.0559
86 I A 0.0000
87 L A -2.5768
88 K A -3.0197
89 K A -2.2004
90 V A 0.0000
91 K A -2.8416
92 C A -0.7140
93 L A -0.7816
94 G A -1.0977
95 V A 0.0000
96 D A -3.2191
97 N A -3.5415
98 E A -3.8517
99 E A -3.4554
100 V A 0.0000
101 K A -3.8021
102 K A -3.3945
103 M A -2.2583
104 L A 0.0000
105 E A -3.3051
106 C A -1.7205
107 M A 0.0000
108 I A 0.0000
109 E A -2.4319
110 E A -2.1374
111 I A 0.0000
112 K A -2.5888
113 K A -2.7951
114 M A -2.3589
115 L A 0.0000
116 E A -3.6363
117 K A -3.5113
118 A A -2.4953
119 I A -2.5447
120 K A -3.7485
121 K A -3.3079
122 V A 0.0000
123 K A -3.8017
124 E A -4.0349
125 M A -2.9104
126 L A 0.0000
127 E A -3.9514
128 K A -3.4344
129 M A 0.0000
130 I A -2.7771
131 K A -3.2482
132 E A -2.9157
133 I A 0.0000
134 K A -3.1544
135 K A -3.2079
136 M A -2.5370
137 L A -2.6082
138 E A -2.7876
139 C A -1.3488
140 G A -1.7660
141 E A -2.7122
142 D A -2.7126
143 S A -3.0937
144 E A -3.9311
145 K A -3.8831
146 I A 0.0000
147 L A 0.0000
148 K A -4.0157
149 K A -3.2593
150 A A 0.0000
151 K A -3.9066
152 E A -3.2561
153 M A 0.0000
154 A A 0.0000
155 C A -2.0054
156 K A -1.9595
157 I A 0.0000
158 L A -1.4740
159 K A -2.1176
160 M A -1.4470
161 V A -1.0268
162 I A -1.5357
163 E A -2.5706
164 L A -1.9803
165 A A 0.0000
166 E A -3.2496
167 K A -3.0166
168 I A 0.0000
169 L A 0.0000
170 K A -3.5615
171 K A -3.0457
172 A A 0.0000
173 K A -3.8623
174 E A -3.6783
175 M A 0.0000
176 A A 0.0000
177 E A -3.9482
178 K A -3.0171
179 I A 0.0000
180 L A -2.3290
181 K A -2.8279
182 K A -2.0971
183 V A 0.0000
184 K A -1.4919
185 C A 0.0965
186 L A 0.0220
187 G A -0.0907
188 V A 1.5076
189 G A 0.6049
190 G A 0.3626
191 W A 1.1635
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 -2.4995 3.7472 View CSV PDB
4.5 -2.6439 3.7472 View CSV PDB
5.0 -2.8301 3.7472 View CSV PDB
5.5 -3.0046 3.7472 View CSV PDB
6.0 -3.098 3.7472 View CSV PDB
6.5 -3.0583 3.7472 View CSV PDB
7.0 -2.8867 3.7472 View CSV PDB
7.5 -2.626 3.7472 View CSV PDB
8.0 -2.3205 3.7472 View CSV PDB
8.5 -1.9951 3.7472 View CSV PDB
9.0 -1.662 3.7472 View CSV PDB