Project name: 9170fa2f772422e

Status: done

Started: 2026-03-30 09:34:36
Chain sequence(s) A: AVCGTSRQLAPVLGYLGSRQKHSLPDLPYDYGALEPHINAQIMQLHHSKHHAAYVNNLNVTEEKYQEALAKGDVTAQTALQPALKFNGGGHINHSIFWTNLSPNGGGEPKGELLEAIKRDFGSFDKFKEKLTAASVGVQGSGWGWLGFNKERGHLQIAACPNQDPLQGTTGLIPLLGIDVWEHAYYLQYKNVRPDYLKAIWNVINWENV
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.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:43)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/9170fa2f772422e/tmp/folded.pdb                (00:03:43)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:14)
Show buried residues
Minimal score value
-3.7313
Maximal score value
2.6859
Average score
-0.8443
Total score value
-176.4533
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 A A 1.0225
2 V A 2.0370
3 C A 1.2964
4 G A 0.1262
5 T A -0.7859
6 S A -1.3128
7 R A -2.1699
8 Q A -1.4276
9 L A 0.6531
10 A A 0.7960
11 P A 1.2596
12 V A 2.6849
13 L A 2.6859
14 G A 1.7993
15 Y A 2.3220
16 L A 1.6804
17 G A -0.1523
18 S A -1.2629
19 R A -2.9102
20 Q A -3.1655
21 K A -3.2226
22 H A -2.0771
23 S A -1.2292
24 L A -0.3998
25 P A -0.8694
26 D A -1.9306
27 L A -1.1260
28 P A -0.9203
29 Y A -1.0558
30 D A -1.9490
31 Y A -1.1180
32 G A -1.2791
33 A A -1.2308
34 L A 0.0000
35 E A -1.5140
36 P A -1.2904
37 H A -1.5395
38 I A 0.0000
39 N A -1.0425
40 A A -1.1694
41 Q A -0.8988
42 I A 0.0000
43 M A 0.0000
44 Q A -1.1863
45 L A -0.6694
46 H A 0.0000
47 H A 0.0000
48 S A -1.0308
49 K A -1.7892
50 H A -1.1275
51 H A 0.0000
52 A A -1.0405
53 A A -1.2267
54 Y A 0.0000
55 V A 0.0000
56 N A -1.6057
57 N A -1.1344
58 L A 0.0000
59 N A -1.4128
60 V A -0.1517
61 T A 0.0000
62 E A -1.9215
63 E A -2.9738
64 K A -2.7760
65 Y A -1.7219
66 Q A -2.8052
67 E A -3.4293
68 A A 0.0000
69 L A -0.3374
70 A A -1.3502
71 K A -1.9955
72 G A -0.9608
73 D A -0.5114
74 V A 1.3096
75 T A 0.4582
76 A A -0.2796
77 Q A -0.3114
78 T A 0.0038
79 A A 0.0415
80 L A -0.4956
81 Q A -0.9888
82 P A -0.6362
83 A A -0.1781
84 L A -0.1886
85 K A -0.8780
86 F A -0.0101
87 N A 0.0000
88 G A -0.2647
89 G A 0.0000
90 G A 0.0000
91 H A -0.0343
92 I A 0.6602
93 N A 0.0000
94 H A 0.0000
95 S A 0.1433
96 I A 0.4078
97 F A 0.0000
98 W A 0.0000
99 T A -0.3794
100 N A 0.0000
101 L A 0.0000
102 S A -1.0986
103 P A -1.4506
104 N A -1.6385
105 G A -1.7311
106 G A -1.3456
107 G A -1.5552
108 E A -1.8529
109 P A 0.0000
110 K A -3.0380
111 G A -2.4773
112 E A -3.0277
113 L A -2.3291
114 L A -2.6258
115 E A -3.7313
116 A A -2.6119
117 I A 0.0000
118 K A -3.6022
119 R A -3.2895
120 D A -2.3453
121 F A -2.4073
122 G A -2.4033
123 S A -2.5873
124 F A -2.5889
125 D A -3.4671
126 K A -3.5433
127 F A 0.0000
128 K A -2.8542
129 E A -3.4601
130 K A -2.4773
131 L A 0.0000
132 T A -1.4084
133 A A -0.7540
134 A A -0.3662
135 S A 0.0000
136 V A 0.2526
137 G A -0.3558
138 V A -0.6526
139 Q A -1.4881
140 G A -1.3327
141 S A -1.0992
142 G A 0.0000
143 W A 0.0000
144 G A 0.0000
145 W A 0.0000
146 L A 0.0000
147 G A 0.0000
148 F A -0.4038
149 N A -2.0475
150 K A -3.1468
151 E A -3.6913
152 R A -3.5151
153 G A -2.4853
154 H A -2.0501
155 L A 0.0000
156 Q A -0.4472
157 I A 0.0287
158 A A -0.0378
159 A A 0.0032
160 C A 0.0000
161 P A -0.9655
162 N A -1.1793
163 Q A 0.0000
164 D A -0.6695
165 P A 0.0000
166 L A 0.0000
167 Q A -0.5222
168 G A -0.8151
169 T A -0.6951
170 T A -0.4797
171 G A -1.0102
172 L A 0.0000
173 I A 0.3068
174 P A 0.5105
175 L A 0.5474
176 L A 0.0000
177 G A 0.0000
178 I A 0.0000
179 D A 0.0000
180 V A 0.0000
181 W A -0.6143
182 E A -1.1178
183 H A -0.3726
184 A A 0.0000
185 Y A 0.0000
186 Y A -0.0579
187 L A 0.2424
188 Q A -0.4370
189 Y A -0.7644
190 K A -1.5603
191 N A -1.6512
192 V A -0.6304
193 R A -0.9948
194 P A -1.1372
195 D A -2.3872
196 Y A 0.0000
197 L A 0.0000
198 K A -2.5612
199 A A -1.7571
200 I A 0.0000
201 W A 0.0000
202 N A -1.7355
203 V A 0.0000
204 I A 0.0000
205 N A -1.5964
206 W A -1.7276
207 E A -2.4216
208 N A -1.6289
209 V A -0.5691
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 -0.5623 3.9302 View CSV PDB
4.5 -0.632 3.9302 View CSV PDB
5.0 -0.7139 3.9302 View CSV PDB
5.5 -0.7919 3.9302 View CSV PDB
6.0 -0.847 3.9302 View CSV PDB
6.5 -0.8646 3.9302 View CSV PDB
7.0 -0.8455 3.9302 View CSV PDB
7.5 -0.8032 3.9301 View CSV PDB
8.0 -0.7484 3.93 View CSV PDB
8.5 -0.6847 3.9296 View CSV PDB
9.0 -0.6127 3.9283 View CSV PDB