Project name: fa97b3a8873220d

Status: done

Started: 2026-08-13 17:56:13
Chain sequence(s) A: MANSGCKDVTGPDEESFLYFAYGSNLLTERIHLRNPSAAFFCVARLQDFKLDFGNSQGKTSQTWHGGIATIFQSPGDEVWGVVWKMNKSNLNSLDEQQGVKSGMYVVIEVKVATQEGKEITCRSYLMTNYESAPPSPQYKKIICMGAKENGLPLEYQEKLKAIEPNDYTGKVSEEIEDIIKKGETQTL
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[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                                          (00:02:49)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fa97b3a8873220d/tmp/folded.pdb                (00:02:49)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:45)
Show buried residues
Minimal score value
-4.424
Maximal score value
1.4064
Average score
-1.2237
Total score value
-230.0589
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 0.4375
2 A A -0.1587
3 N A -1.2829
4 S A -1.1070
5 G A -1.4554
6 C A -1.5974
7 K A -2.3823
8 D A -2.8876
9 V A -1.6133
10 T A -2.6814
11 G A -2.4319
12 P A -2.3790
13 D A -3.6820
14 E A -4.3338
15 E A -3.8722
16 S A -2.8804
17 F A 0.0000
18 L A 0.0000
19 Y A 0.0000
20 F A 0.0000
21 A A 0.0000
22 Y A 0.0000
23 G A 0.0000
24 S A -0.2150
25 N A -0.3689
26 L A 0.0000
27 L A 0.0000
28 T A -0.6544
29 E A -1.3662
30 R A -0.9555
31 I A 0.0000
32 H A -0.4536
33 L A 0.4317
34 R A -0.3110
35 N A 0.0000
36 P A -0.4308
37 S A -0.6926
38 A A 0.0000
39 A A 0.3564
40 F A 1.4064
41 F A 1.0339
42 C A 0.2369
43 V A -0.2115
44 A A 0.0000
45 R A -1.7137
46 L A 0.0000
47 Q A -2.9498
48 D A -3.4370
49 F A -2.6295
50 K A -2.1674
51 L A -0.7720
52 D A -0.5118
53 F A 0.0000
54 G A 0.0000
55 N A -1.6032
56 S A -1.6708
57 Q A -2.4658
58 G A -2.5259
59 K A -2.7753
60 T A -1.6470
61 S A -1.1631
62 Q A -1.5327
63 T A -0.8941
64 W A 0.0000
65 H A -1.3737
66 G A 0.0000
67 G A 0.0000
68 I A 0.1059
69 A A 0.0000
70 T A 0.0000
71 I A 0.0000
72 F A 0.0000
73 Q A -2.2452
74 S A -2.1257
75 P A -2.1723
76 G A -2.3020
77 D A -3.0856
78 E A -2.9095
79 V A 0.0000
80 W A -0.7650
81 G A 0.0000
82 V A 0.0000
83 V A 0.0000
84 W A 0.0000
85 K A -0.5840
86 M A 0.0000
87 N A -2.4415
88 K A -2.8152
89 S A -1.7278
90 N A -1.4664
91 L A -1.5080
92 N A -2.2388
93 S A -1.9398
94 L A 0.0000
95 D A 0.0000
96 E A -3.1166
97 Q A -2.5457
98 Q A -1.6097
99 G A -1.5117
100 V A -1.3133
101 K A -2.4316
102 S A -1.6293
103 G A -1.0362
104 M A -0.5636
105 Y A 0.0000
106 V A 0.7410
107 V A 0.0000
108 I A -0.0677
109 E A -1.5386
110 V A 0.0000
111 K A -2.6313
112 V A 0.0000
113 A A -2.4919
114 T A 0.0000
115 Q A -2.6924
116 E A -3.2202
117 G A -2.8946
118 K A -3.4125
119 E A -3.3049
120 I A 0.0000
121 T A -1.9793
122 C A 0.0000
123 R A 0.0000
124 S A 0.0000
125 Y A 0.0000
126 L A 0.0000
127 M A 0.0000
128 T A -0.4287
129 N A -1.4905
130 Y A -1.2204
131 E A -2.4310
132 S A -1.3704
133 A A -1.1960
134 P A -1.1042
135 P A 0.0000
136 S A 0.0000
137 P A -1.4842
138 Q A -1.2308
139 Y A 0.0000
140 K A -1.2767
141 K A -1.2971
142 I A 0.0000
143 I A 0.0000
144 C A -1.4601
145 M A 0.0000
146 G A 0.0000
147 A A 0.0000
148 K A -1.3662
149 E A -1.8805
150 N A 0.0000
151 G A -0.8121
152 L A 0.0000
153 P A -0.4310
154 L A -0.3033
155 E A -2.1060
156 Y A 0.0000
157 Q A 0.0000
158 E A -3.3585
159 K A -3.2462
160 L A 0.0000
161 K A -3.1340
162 A A -2.1911
163 I A -1.9055
164 E A -2.4046
165 P A -2.0095
166 N A -1.8685
167 D A -2.3205
168 Y A -1.2071
169 T A -0.9532
170 G A -1.1744
171 K A -2.1220
172 V A -2.0640
173 S A -2.3782
174 E A -3.7535
175 E A -3.4440
176 I A 0.0000
177 E A -3.9386
178 D A -4.4240
179 I A 0.0000
180 I A -3.2052
181 K A -4.0004
182 K A -3.9016
183 G A -3.1031
184 E A -2.8210
185 T A -1.9617
186 Q A -2.0772
187 T A -1.1791
188 L A 0.7828
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 -0.8409 3.1491 View CSV PDB
4.5 -0.9458 3.1496 View CSV PDB
5.0 -1.0788 3.1514 View CSV PDB
5.5 -1.2136 3.1565 View CSV PDB
6.0 -1.3216 3.17 View CSV PDB
6.5 -1.379 3.1982 View CSV PDB
7.0 -1.3818 3.2418 View CSV PDB
7.5 -1.347 3.2948 View CSV PDB
8.0 -1.2936 3.3517 View CSV PDB
8.5 -1.23 3.4099 View CSV PDB
9.0 -1.1567 3.4683 View CSV PDB