Project name: ded1f5533d8c183

Status: done

Started: 2026-05-15 13:30:47
Chain sequence(s) A: MTNKCLLQIALLLCFSTTALSMSYNLLGFLQRSSNFQCQKLLWQLNGRLEYCLKDRMNFDIPEEIKQLQQFQKEDAALTIYEMLQNIFAIFRQDSSSTGWNETIVENLLANVYHQINHLKTVLEEKLEKEDFTRGKLMSSLHLKRYYGRILHYLKAKEYSHCAWTIVRVEILRNFYFINRLTGYLRN
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:16)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ded1f5533d8c183/tmp/folded.pdb                (00:03:16)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:55)
Show buried residues
Minimal score value
-3.9324
Maximal score value
4.0243
Average score
-0.6671
Total score value
-124.7539
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 0.4081
2 T A 0.0330
3 N A -0.7445
4 K A -0.8854
5 C A 0.6534
6 L A 1.9841
7 L A 1.9972
8 Q A 1.4190
9 I A 2.9583
10 A A 2.9634
11 L A 3.4481
12 L A 4.0243
13 L A 3.7447
14 C A 3.1636
15 F A 3.5155
16 S A 2.1737
17 T A 1.5824
18 T A 1.4243
19 A A 1.0079
20 L A 0.6252
21 S A 0.0693
22 M A 0.8368
23 S A 0.6152
24 Y A 0.0000
25 N A -0.0125
26 L A 1.2563
27 L A 0.0000
28 G A 0.0000
29 F A 1.7315
30 L A 1.0198
31 Q A 0.0000
32 R A 0.1308
33 S A 0.4706
34 S A 0.0629
35 N A 0.0000
36 F A 0.4463
37 Q A -0.7675
38 C A 0.0000
39 Q A 0.0000
40 K A -1.3914
41 L A 0.0000
42 L A 0.0000
43 W A -0.2345
44 Q A -1.4175
45 L A 0.0000
46 N A -2.0914
47 G A -1.6515
48 R A -2.0676
49 L A -1.3371
50 E A -1.4538
51 Y A 0.0684
52 C A 0.0000
53 L A -0.3121
54 K A -1.5743
55 D A -1.2508
56 R A -1.9534
57 M A -1.4021
58 N A -2.0636
59 F A 0.0000
60 D A -2.6549
61 I A 0.0000
62 P A 0.0000
63 E A -2.3981
64 E A -1.9031
65 I A 0.0000
66 K A -2.1798
67 Q A -2.5125
68 L A -2.0113
69 Q A -2.3435
70 Q A -2.2725
71 F A 0.0000
72 Q A -2.5044
73 K A -2.3601
74 E A -1.4802
75 D A -1.7269
76 A A 0.0000
77 A A 0.0000
78 L A -0.5061
79 T A 0.0000
80 I A 0.0000
81 Y A -0.5616
82 E A -0.6684
83 M A 0.0000
84 L A 0.0000
85 Q A -0.5727
86 N A -0.9809
87 I A 0.0000
88 F A -0.2450
89 A A -0.7209
90 I A 0.0000
91 F A 0.0000
92 R A -2.5245
93 Q A -2.1701
94 D A -2.8052
95 S A -1.8396
96 S A -1.3728
97 S A -1.0118
98 T A 0.0000
99 G A -1.3996
100 W A 0.0000
101 N A -2.5123
102 E A -2.9172
103 T A -1.9668
104 I A -1.8273
105 V A -2.0938
106 E A -2.9498
107 N A -1.9417
108 L A 0.0000
109 L A -0.7700
110 A A -0.5462
111 N A -0.5173
112 V A 0.0000
113 Y A 0.3075
114 H A -0.9109
115 Q A 0.0000
116 I A 0.0000
117 N A -1.5459
118 H A -1.0527
119 L A 0.0000
120 K A -2.0418
121 T A -1.8484
122 V A -1.3750
123 L A 0.0000
124 E A -3.2201
125 E A -3.2119
126 K A -2.5214
127 L A -2.3295
128 E A -3.6828
129 K A -3.9324
130 E A -3.5714
131 D A -3.0800
132 F A -1.5130
133 T A -1.4071
134 R A -2.0042
135 G A -1.2028
136 K A -0.8278
137 L A 0.0348
138 M A 0.0478
139 S A -0.6494
140 S A 0.0000
141 L A -0.6648
142 H A -1.6631
143 L A 0.0000
144 K A -2.7734
145 R A -3.1474
146 Y A 0.0000
147 Y A 0.0000
148 G A -1.9277
149 R A -2.3094
150 I A 0.0000
151 L A -1.0957
152 H A -1.9699
153 Y A 0.0000
154 L A 0.0000
155 K A -2.9800
156 A A -1.8211
157 K A -2.2145
158 E A -2.9858
159 Y A -2.0148
160 S A -1.3956
161 H A -1.1335
162 C A -0.9158
163 A A 0.0000
164 W A 0.0000
165 T A 0.0000
166 I A 0.0000
167 V A 0.0000
168 R A -0.0814
169 V A 0.0221
170 E A 0.0000
171 I A 0.0000
172 L A 0.0000
173 R A -0.4416
174 N A 0.0000
175 F A 0.0000
176 Y A 0.0339
177 F A -0.4396
178 I A 0.0000
179 N A -0.6788
180 R A -1.7009
181 L A 0.0000
182 T A 0.0000
183 G A -1.4872
184 Y A -2.1181
185 L A 0.0000
186 R A -2.2419
187 N A -2.5237
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 -0.6541 6.5327 View CSV PDB
4.5 -0.7131 6.5327 View CSV PDB
5.0 -0.7865 6.5327 View CSV PDB
5.5 -0.8589 6.5327 View CSV PDB
6.0 -0.9148 6.5327 View CSV PDB
6.5 -0.9424 6.5327 View CSV PDB
7.0 -0.9384 6.5327 View CSV PDB
7.5 -0.91 6.5327 View CSV PDB
8.0 -0.8672 6.5327 View CSV PDB
8.5 -0.8156 6.5327 View CSV PDB
9.0 -0.7575 6.5327 View CSV PDB