Project name: 44117dbe8cad87e

Status: done

Started: 2026-08-13 17:52:51
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]                                                (00:00:02)
[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                                          (00:11:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/44117dbe8cad87e/tmp/folded.pdb                (00:11:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:15:20)
Show buried residues
Minimal score value
-4.5422
Maximal score value
1.8174
Average score
-1.1275
Total score value
-211.9615
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 0.8742
2 A A 0.0341
3 N A -0.8572
4 S A -0.9926
5 G A -1.4691
6 C A 0.0000
7 K A -1.8203
8 D A -1.9343
9 V A -0.1274
10 T A -0.8713
11 G A -1.2000
12 P A -1.6517
13 D A -2.5430
14 E A -3.3030
15 E A -3.3557
16 S A -2.5122
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 0.0000
25 N A -0.3587
26 L A 0.0000
27 L A 0.0000
28 T A -0.4555
29 E A -1.0202
30 R A 0.0000
31 I A 0.0000
32 H A -0.5886
33 L A 0.1142
34 R A -0.4192
35 N A 0.0000
36 P A -0.5333
37 S A -0.7098
38 A A 0.0000
39 A A 0.5406
40 F A 1.8174
41 F A 1.4666
42 C A 0.4531
43 V A -0.1579
44 A A 0.0000
45 R A -1.8381
46 L A 0.0000
47 Q A -3.0679
48 D A -2.8613
49 F A -2.2300
50 K A -2.0398
51 L A 0.0000
52 D A -0.4183
53 F A 0.0000
54 G A 0.0000
55 N A 0.0000
56 S A -1.9355
57 Q A -2.5727
58 G A -2.4631
59 K A -2.7720
60 T A -1.5740
61 S A -1.1102
62 Q A -1.5019
63 T A -0.8205
64 W A -0.5418
65 H A -1.2907
66 G A 0.0000
67 G A 0.0000
68 I A 0.1211
69 A A 0.0000
70 T A 0.0000
71 I A 0.0000
72 F A -0.2597
73 Q A -1.5425
74 S A -1.6695
75 P A -1.8585
76 G A -2.1419
77 D A -2.8821
78 E A -3.0726
79 V A 0.0000
80 W A -0.9413
81 G A 0.0000
82 V A 0.0000
83 V A 0.0000
84 W A 0.0000
85 K A -0.4950
86 M A 0.0000
87 N A -1.9600
88 K A -2.2067
89 S A -1.2784
90 N A -1.0682
91 L A -1.3861
92 N A -2.2629
93 S A -1.8400
94 L A 0.0000
95 D A -2.0886
96 E A -3.2477
97 Q A -2.5706
98 Q A 0.0000
99 G A -1.5213
100 V A -1.4098
101 K A -2.5397
102 S A -1.5896
103 G A -1.0118
104 M A -0.5997
105 Y A 0.0000
106 V A 0.8680
107 V A 0.0000
108 I A 0.0410
109 E A -1.1847
110 V A 0.0000
111 K A -2.5885
112 V A 0.0000
113 A A -2.6030
114 T A 0.0000
115 Q A -2.7437
116 E A -3.2939
117 G A -2.9521
118 K A -3.4860
119 E A -3.6181
120 I A -2.0350
121 T A 0.0000
122 C A 0.0000
123 R A 0.0000
124 S A 0.0000
125 Y A 0.0000
126 L A 0.4580
127 M A 0.0000
128 T A -0.4736
129 N A -1.7507
130 Y A -1.8660
131 E A -2.7080
132 S A -1.4402
133 A A -1.1979
134 P A -1.0379
135 P A 0.0000
136 S A 0.0000
137 P A -1.4953
138 Q A -1.2535
139 Y A 0.0000
140 K A -1.3106
141 K A -1.4802
142 I A 0.0000
143 I A 0.0000
144 C A 0.0000
145 M A 0.0000
146 G A 0.0000
147 A A 0.0000
148 K A -1.7438
149 E A -2.0386
150 N A -0.9466
151 G A -0.9538
152 L A 0.0000
153 P A -0.4653
154 L A -0.2027
155 E A -2.0676
156 Y A 0.0000
157 Q A -1.8977
158 E A -2.9025
159 K A -2.4439
160 L A 0.0000
161 K A -3.1601
162 A A -1.8939
163 I A -1.6513
164 E A -2.3863
165 P A -1.9990
166 N A -1.7546
167 D A -2.2936
168 Y A -1.1731
169 T A -1.0070
170 G A -1.2766
171 K A -2.2033
172 V A -2.1434
173 S A -2.4874
174 E A -3.8080
175 E A -3.4354
176 I A 0.0000
177 E A -4.0522
178 D A -4.5422
179 I A 0.0000
180 I A -3.3800
181 K A -4.0595
182 K A -3.9319
183 G A -3.1190
184 E A -2.9538
185 T A -1.9684
186 Q A -2.0911
187 T A -1.2043
188 L A 0.7700
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 -0.7392 4.0807 View CSV PDB
4.5 -0.835 4.0811 View CSV PDB
5.0 -0.9592 4.0826 View CSV PDB
5.5 -1.0874 4.0871 View CSV PDB
6.0 -1.1909 4.099 View CSV PDB
6.5 -1.2454 4.1243 View CSV PDB
7.0 -1.2469 4.1644 View CSV PDB
7.5 -1.2117 4.2138 View CSV PDB
8.0 -1.1581 4.2673 View CSV PDB
8.5 -1.095 4.3221 View CSV PDB
9.0 -1.0239 4.3771 View CSV PDB