Project name: 906a4fab6469510

Status: done

Started: 2025-12-30 01:24:51
Chain sequence(s) A: PRPPGRPQLSLQELRREFTVSLHLARKLLSEVRGQAHRFAESHLPGVNLYLLPLGEQLPDVSLTFQAWRRLSDPERLCFISTTLQPFHALLGGLGTQGRWTNMERMQLWAMRLDLRDLQRHLRFQVLAAGFNLPESWPQLLSTYRLLHSLELVLSRAVRELLLLSKAGHSVWP
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]                                                (00:00:11)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:11)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:11)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:11)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:11)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:11)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/906a4fab6469510/tmp/folded.pdb                (00:04:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:32)
Show buried residues
Minimal score value
-3.4276
Maximal score value
2.2781
Average score
-0.7328
Total score value
-126.7666
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
30 P A -1.2486
31 R A -2.3440
32 P A -1.7789
33 P A -1.6297
34 G A -1.6040
35 R A -1.9140
36 P A -1.1219
37 Q A -1.0470
38 L A -0.4134
39 S A -1.0471
40 L A -1.7469
41 Q A -2.8800
42 E A -2.7460
43 L A 0.0000
44 R A -2.8096
45 R A -2.5454
46 E A 0.0000
47 F A 0.0000
48 T A -0.9440
49 V A -0.2187
50 S A 0.0000
51 L A 0.0000
52 H A -1.7371
53 L A 0.0000
54 A A 0.0000
55 R A -3.3756
56 K A -3.4276
57 L A 0.0000
58 L A -2.2387
59 S A -2.6270
60 E A -3.3270
61 V A 0.0000
62 R A -2.8097
63 G A -2.4634
64 Q A -2.5712
65 A A 0.0000
66 H A -3.0827
67 R A -3.3846
68 F A 0.0000
69 A A 0.0000
70 E A -3.0498
71 S A -2.0609
72 H A -1.4128
73 L A 0.0000
74 P A -1.1400
75 G A -0.7462
76 V A 0.1783
77 N A 0.1438
78 L A 1.2875
79 Y A 2.2413
80 L A 2.2781
81 L A 0.0000
82 P A 0.7730
83 L A 0.5681
84 G A -1.2640
85 E A -2.5286
86 Q A -2.2204
87 L A -1.4311
88 P A -1.6321
89 D A -1.9109
90 V A -0.3486
91 S A 0.1501
92 L A 0.8701
93 T A 0.7640
94 F A 0.8391
95 Q A -1.1657
96 A A -0.7998
97 W A 0.0000
98 R A -1.9770
99 R A -2.6374
100 L A -1.7351
101 S A -1.4741
102 D A -1.1919
103 P A -0.9284
104 E A -1.5072
105 R A 0.0000
106 L A 0.0000
107 C A -0.5152
108 F A 0.1351
109 I A 0.0000
110 S A 0.0000
111 T A -0.3288
112 T A -0.4662
113 L A 0.0000
114 Q A -1.4417
115 P A -0.7324
116 F A 0.0000
117 H A -0.6480
118 A A -0.1247
119 L A 0.2255
120 L A 0.0000
121 G A -0.2053
122 G A -0.4828
123 L A 0.0000
124 G A 0.0000
125 T A -1.2350
126 Q A -1.7480
127 G A 0.0000
128 R A -2.3843
129 W A -1.2688
130 T A -0.9817
131 N A -1.5147
132 M A -0.1256
133 E A -1.1945
134 R A -1.4948
135 M A -0.1291
136 Q A -0.9431
137 L A 0.0000
138 W A 0.4717
139 A A -0.1961
140 M A 0.0000
141 R A -0.8280
142 L A -0.8491
143 D A -2.0550
144 L A 0.0000
145 R A -3.0509
146 D A -3.2154
147 L A 0.0000
148 Q A 0.0000
149 R A -2.9419
150 H A -1.3049
151 L A 0.0000
152 R A -0.9840
153 F A 0.8089
154 Q A 0.0000
155 V A 0.0000
156 L A 1.3731
157 A A 0.5479
158 A A 0.0000
159 G A -0.7138
160 F A -0.7966
161 N A -1.1448
162 L A -0.8841
163 P A -1.3243
164 E A -2.0870
196 S A 0.2147
197 W A 0.8371
198 P A 0.1293
199 Q A -0.2180
200 L A 0.2788
201 L A 0.3028
202 S A -0.1831
203 T A 0.0000
204 Y A 0.0000
205 R A -0.2328
206 L A 0.0000
207 L A 0.0000
208 H A -0.4862
209 S A 0.0000
210 L A 0.0000
211 E A -0.7650
212 L A 0.0593
213 V A 0.0000
214 L A 0.0000
215 S A -0.7201
216 R A -0.3271
217 A A 0.0000
218 V A 0.0000
219 R A -1.1678
220 E A 0.0000
221 L A 0.0000
222 L A -0.5041
223 L A -0.4940
224 L A 0.0000
225 S A -1.8415
226 K A -1.9793
227 A A -1.7462
228 G A -1.5428
229 H A -1.3087
230 S A 0.1432
231 V A 1.4491
232 W A 1.5549
233 P A 0.7117
Download PDB file
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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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.6386 3.9676 View CSV PDB
4.5 -0.6788 3.9686 View CSV PDB
5.0 -0.7285 3.9716 View CSV PDB
5.5 -0.7802 3.9799 View CSV PDB
6.0 -0.8268 3.9987 View CSV PDB
6.5 -0.862 4.0285 View CSV PDB
7.0 -0.8832 4.0587 View CSV PDB
7.5 -0.8931 4.0782 View CSV PDB
8.0 -0.8953 4.087 View CSV PDB
8.5 -0.8916 4.0902 View CSV PDB
9.0 -0.8831 4.0913 View CSV PDB