Project name: 8c15ee7a3a8dc99

Status: done

Started: 2026-08-13 17:58:10
Chain sequence(s) A: MANSGCKDVTGPDEESFLYFAYGSNLLTERIHLRNPSAAFFCVARLQDFKLDFGNSQGKTSQTWHGGIATIFQSPGDEVWGVVWKMNKSNLNSLDEQEGVKSGMYVVIEVKVATQEGKEITCRSYLMTNYESAPPSPQYKKIICMGAKENGLPLEYQEKLKAIEPNDYTGKVSEEIEDIIKKGETQTL
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                                          (00:03:22)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8c15ee7a3a8dc99/tmp/folded.pdb                (00:03:22)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:06)
Show buried residues
Minimal score value
-3.9608
Maximal score value
1.6187
Average score
-1.1233
Total score value
-211.1775
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 0.2443
2 A A -0.9585
3 N A -1.4634
4 S A -1.2248
5 G A -0.8778
6 C A 0.0000
7 K A -1.9124
8 D A -2.2976
9 V A -2.2032
10 T A -1.9606
11 G A -1.5672
12 P A -1.8087
13 D A -3.0806
14 E A -3.7324
15 E A -3.5394
16 S A -2.7127
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 0.0000
26 L A 0.0000
27 L A 0.0000
28 T A -0.7565
29 E A -1.6689
30 R A -1.1273
31 I A 0.0000
32 H A -0.7415
33 L A -0.0537
34 R A -0.5816
35 N A 0.0000
36 P A -0.5749
37 S A -0.6412
38 A A 0.0000
39 A A 0.4912
40 F A 1.6187
41 F A 1.1425
42 C A 0.3120
43 V A -0.1712
44 A A 0.0000
45 R A -1.7405
46 L A 0.0000
47 Q A -2.9386
48 D A -3.0956
49 F A -2.3826
50 K A -2.1165
51 L A 0.0000
52 D A -0.5433
53 F A 0.0000
54 G A 0.0000
55 N A 0.0000
56 S A -1.6232
57 Q A -2.5003
58 G A -2.2678
59 K A -2.8775
60 T A -1.8162
61 S A -1.5527
62 Q A -1.6881
63 T A -0.7796
64 W A -0.4152
65 H A -1.2293
66 G A 0.0000
67 G A 0.0000
68 I A 0.2195
69 A A 0.0000
70 T A 0.0000
71 I A 0.0000
72 F A -0.9144
73 Q A -2.0051
74 S A -1.9065
75 P A -1.9160
76 G A -2.0995
77 D A -2.8323
78 E A -2.7167
79 V A 0.0000
80 W A -0.5153
81 G A 0.0000
82 V A 0.0000
83 V A 0.0000
84 W A 0.0000
85 K A -0.5414
86 M A 0.0000
87 N A -2.0258
88 K A -2.3637
89 S A -1.4685
90 N A -1.2337
91 L A -1.3763
92 N A -2.3502
93 S A -1.9328
94 L A 0.0000
95 D A -2.0452
96 E A -3.3009
97 Q A -2.6324
98 E A -1.5706
99 G A -1.6100
100 V A -1.2839
101 K A -2.5428
102 S A -1.4526
103 G A -0.9695
104 M A -0.4531
105 Y A 0.0000
106 V A 0.8192
107 V A 0.7403
108 I A -0.2522
109 E A -1.8845
110 V A 0.0000
111 K A -2.8488
112 V A 0.0000
113 A A -2.5290
114 T A 0.0000
115 Q A -2.7194
116 E A -3.2280
117 G A -2.8572
118 K A -3.2425
119 E A -3.4608
120 I A 0.0000
121 T A -2.0030
122 C A 0.0000
123 R A -0.9126
124 S A 0.0000
125 Y A 0.0000
126 L A 0.5275
127 M A 0.0000
128 T A -0.1400
129 N A -1.4657
130 Y A -1.0185
131 E A -2.3805
132 S A -1.2557
133 A A -0.8920
134 P A -1.0631
135 P A 0.0000
136 S A 0.0000
137 P A -1.4482
138 Q A -1.1604
139 Y A 0.0000
140 K A -1.2052
141 K A -1.2493
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 -1.4393
149 E A -1.8722
150 N A 0.0000
151 G A -0.7908
152 L A 0.0000
153 P A -0.4287
154 L A -0.1898
155 E A -1.9259
156 Y A 0.0000
157 Q A 0.0000
158 E A -2.9757
159 K A -2.4842
160 L A 0.0000
161 K A -2.8901
162 A A -1.9072
163 I A -1.6891
164 E A -2.3894
165 P A -2.0023
166 N A -1.7675
167 D A -2.3009
168 Y A -1.1791
169 T A -0.9819
170 G A -1.2065
171 K A -2.0377
172 V A -1.5272
173 S A -2.1759
174 E A -3.5143
175 E A -3.1554
176 I A 0.0000
177 E A -3.6299
178 D A -3.9608
179 I A 0.0000
180 I A -2.9096
181 K A -3.6926
182 K A -3.6361
183 G A 0.0000
184 E A -2.3587
185 T A -1.7283
186 Q A -1.9332
187 T A -1.0093
188 L A 0.8958
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 -0.7161 3.6633 View CSV PDB
4.5 -0.8136 3.6647 View CSV PDB
5.0 -0.9398 3.6687 View CSV PDB
5.5 -1.0704 3.6795 View CSV PDB
6.0 -1.1779 3.7032 View CSV PDB
6.5 -1.24 3.7414 View CSV PDB
7.0 -1.2529 3.7894 View CSV PDB
7.5 -1.2304 3.8417 View CSV PDB
8.0 -1.1894 3.8954 View CSV PDB
8.5 -1.1382 3.9494 View CSV PDB
9.0 -1.0783 4.0029 View CSV PDB