Project name: 2c9eb8008e01aa2

Status: done

Started: 2026-07-17 12:22:31
Chain sequence(s) A: GDAFKVSLPLRTNYLYGKIKKTLPELYAFTICLWLRSSASPGIGTPFSYAVPGQANEIVLIEWGNNPIELLINDKVAQLPLFVSDGKWHHICITWTTRDGMWEAFQDGEKLGTGENLAPWHPIKPGGVLILGQEQDTVGGRFDATQAFVGELSQFNIWDRVLRAQEIINIANCSTNMPGNIIPWVDNNVDVFGGASKWPVETCEERLLDL
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                                          (00:01:35)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/2c9eb8008e01aa2/tmp/folded.pdb                (00:01:35)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:21)
Show buried residues
Minimal score value
-3.2662
Maximal score value
2.1817
Average score
-0.5561
Total score value
-116.7822
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 G A -1.5422
2 D A -2.1758
3 A A -1.4486
4 F A 0.0000
5 K A -0.5399
6 V A 0.0000
7 S A 0.0000
8 L A 0.0000
9 P A 0.2498
10 L A 1.0077
11 R A -0.1542
12 T A 0.0000
13 N A -1.1825
14 Y A 0.3391
15 L A 0.0000
16 Y A 0.1732
17 G A 0.0000
18 K A -1.3796
19 I A 0.0000
20 K A -2.8558
21 K A -2.1666
22 T A -1.3331
23 L A 0.0000
24 P A -1.4720
25 E A -2.1441
26 L A 0.0000
27 Y A 0.3460
28 A A -0.3607
29 F A 0.0000
30 T A 0.0000
31 I A 0.0000
32 C A 0.0000
33 L A 0.0000
34 W A 0.0000
35 L A 0.0000
36 R A -1.1863
37 S A 0.0000
38 S A -0.8925
39 A A -0.3850
40 S A -0.6486
41 P A -0.9274
42 G A 0.0000
43 I A 0.0000
44 G A 0.0000
45 T A 0.0000
46 P A 0.0000
47 F A 0.0000
48 S A 0.0000
49 Y A 0.0000
50 A A 0.0000
51 V A 0.0000
52 P A -0.5362
53 G A -0.6295
54 Q A -1.0968
55 A A -0.9720
56 N A -1.3539
57 E A 0.0000
58 I A 0.0000
59 V A 0.0000
60 L A 0.0000
61 I A 0.0000
62 E A -0.8351
63 W A -0.3988
64 G A -1.0383
65 N A -1.9175
66 N A -1.9906
67 P A -1.1486
68 I A 0.0000
69 E A -0.7691
70 L A 0.0000
71 L A 0.0000
72 I A 0.0000
73 N A -1.4305
74 D A -1.8633
75 K A -1.6168
76 V A -0.0280
77 A A -0.8338
78 Q A -1.2197
79 L A 0.0000
80 P A -0.0066
81 L A 0.7541
82 F A 1.7577
83 V A 0.0000
84 S A -0.4014
85 D A -1.0446
86 G A -1.2366
87 K A -0.9513
88 W A 0.0000
89 H A 0.0000
90 H A 0.0000
91 I A 0.0000
92 C A 0.0000
93 I A 0.0000
94 T A 0.0000
95 W A 0.0000
96 T A 0.0000
97 T A 0.0000
98 R A -2.5604
99 D A -3.2662
100 G A 0.0000
101 M A -2.0549
102 W A 0.0000
103 E A -0.5356
104 A A 0.0000
105 F A 0.0000
106 Q A -0.6444
107 D A -1.2075
108 G A -1.4775
109 E A -2.3163
110 K A -1.7386
111 L A -0.3750
112 G A -0.5144
113 T A -0.7483
114 G A -1.6332
115 E A -3.1640
116 N A -2.8129
117 L A 0.0000
118 A A 0.0000
119 P A -1.3843
120 W A 0.2187
121 H A 0.0175
122 P A -0.2753
123 I A 0.0000
124 K A -1.5916
125 P A -1.5605
126 G A -1.1878
127 G A 0.0000
128 V A -0.2965
129 L A 0.0000
130 I A 0.0000
131 L A 0.0000
132 G A 0.0000
133 Q A 0.0000
134 E A 0.0000
135 Q A 0.0000
136 D A -2.4324
137 T A -1.2550
138 V A -0.1658
139 G A -0.4863
140 G A -1.2678
141 R A -2.5292
142 F A -1.7302
143 D A -1.8007
144 A A -0.9247
145 T A -0.6119
146 Q A -0.4993
147 A A 0.0000
148 F A 0.0000
149 V A 0.1827
150 G A -0.2335
151 E A -0.5900
152 L A 0.0000
153 S A 0.0000
154 Q A -0.2298
155 F A 0.0000
156 N A -0.3100
157 I A 0.0000
158 W A 0.0000
159 D A -1.5334
160 R A -1.2694
161 V A -0.6000
162 L A 0.0000
163 R A -2.1763
164 A A -1.8215
165 Q A -1.8371
166 E A -1.1521
167 I A 0.0000
168 I A -0.9279
169 N A -0.7126
170 I A -0.4954
171 A A -0.8629
172 N A -1.1243
173 C A -0.5166
174 S A -0.5428
175 T A -0.7169
176 N A -1.2762
177 M A -0.6977
178 P A -0.7162
179 G A 0.0000
180 N A -1.5328
181 I A -0.9927
182 I A 0.0000
183 P A -0.4356
184 W A -0.1749
185 V A -0.5412
186 D A -1.6195
187 N A -1.8912
188 N A 0.0000
189 V A 0.0000
190 D A -1.6959
191 V A -0.2524
192 F A 0.3875
193 G A -0.0138
194 G A -0.1573
195 A A 0.0000
196 S A -0.3009
197 K A -0.4525
198 W A 0.3058
199 P A -0.6730
200 V A 0.0000
201 E A -2.8412
202 T A 0.0000
203 C A -1.1924
204 E A -1.8580
205 E A -0.9813
206 R A -0.2704
207 L A 1.7256
208 L A 1.9352
209 D A 1.0175
210 L A 2.1817
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 -0.0583 4.6509 View CSV PDB
4.5 -0.1138 4.6143 View CSV PDB
5.0 -0.1825 4.5774 View CSV PDB
5.5 -0.2545 4.5404 View CSV PDB
6.0 -0.3193 4.5037 View CSV PDB
6.5 -0.3682 4.4677 View CSV PDB
7.0 -0.3977 4.4342 View CSV PDB
7.5 -0.4119 4.4063 View CSV PDB
8.0 -0.4161 4.3879 View CSV PDB
8.5 -0.4124 4.379 View CSV PDB
9.0 -0.3999 4.3755 View CSV PDB