Project name: 288d386586e76c2

Status: done

Started: 2025-12-12 10:57:20
Chain sequence(s) A: MIDLATWNLSVPVGNPPYTVETSKLVDGFKDQYFHSDTGTLFFWTPVTGSTTENAKYPRTELRETYSNGTLKNWLYPDADNLLRATLAVNQVPSSGKIVIGQIHAYESQKPLVKLEYQYSTSTKSGILVAKVRMRPDDSEARIITIATGVKLDREFSYLIHLSPRGALGISAAGYQWDTDISKTWSVKPLYFKAGVYVQDNTGYTSEGGKVTFSKLDIDHDK
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                                          (00:03:51)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/288d386586e76c2/tmp/folded.pdb                (00:03:51)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:17)
Show buried residues
Minimal score value
-3.9398
Maximal score value
1.3654
Average score
-0.7975
Total score value
-177.0475
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 -0.0129
2 I A 0.0000
3 D A -1.7448
4 L A 0.0000
5 A A -0.7789
6 T A -0.3980
7 W A 0.0000
8 N A -0.7933
9 L A 0.0000
10 S A 0.0000
11 V A 0.0000
12 P A 0.0000
13 V A 0.3053
14 G A -0.6295
15 N A -1.6238
16 P A -1.2377
17 P A -0.4533
18 Y A 0.2522
19 T A -0.2575
20 V A 0.0000
21 E A -2.2175
22 T A 0.0000
23 S A -1.6337
24 K A -2.4306
25 L A 0.0000
26 V A -0.2649
27 D A -1.8385
28 G A -1.7995
29 F A -1.9633
30 K A -2.8998
31 D A -1.9083
32 Q A -1.7460
33 Y A -0.8824
34 F A 0.0000
35 H A -1.6995
36 S A -1.3551
37 D A -2.2018
38 T A -1.0221
39 G A -0.9225
40 T A -0.7476
41 L A 0.0000
42 F A -0.5331
43 F A 0.0000
44 W A -0.4441
45 T A 0.0000
46 P A 0.0000
47 V A 0.0000
48 T A -0.1561
49 G A -0.1671
50 S A -0.7174
51 T A -1.3930
52 T A -1.9181
53 E A -2.9469
54 N A -2.7618
55 A A -2.1484
56 K A -2.3736
57 Y A -1.1622
58 P A 0.0000
59 R A -0.1745
60 T A 0.0000
61 E A 0.0000
62 L A 0.0000
63 R A -0.2482
64 E A 0.0000
65 T A 0.0000
66 Y A 0.2273
67 S A -0.3108
68 N A -1.3602
69 G A -1.1068
70 T A -0.3301
71 L A 0.3761
72 K A -0.0742
73 N A -0.0785
74 W A 0.0000
75 L A 0.2160
76 Y A 0.0000
77 P A -1.5718
78 D A -2.6753
79 A A 0.0000
80 D A -2.5539
81 N A 0.0000
82 L A -1.3244
83 L A 0.0000
84 R A -2.2013
85 A A 0.0000
86 T A -1.6054
87 L A 0.0000
88 A A 0.0000
89 V A 0.0000
90 N A -1.9425
91 Q A -1.4615
92 V A -0.6368
93 P A 0.0000
94 S A -0.6595
95 S A -0.5262
96 G A 0.0000
97 K A -0.8506
98 I A 0.0000
99 V A 0.0000
100 I A 0.0000
101 G A 0.0000
102 Q A 0.0000
103 I A 0.0000
104 H A -0.7227
105 A A 0.0000
106 Y A -0.8949
107 E A -2.0607
108 S A -1.8282
109 Q A -2.1610
110 K A -2.3438
111 P A 0.0000
112 L A 0.0000
113 V A 0.0000
114 K A -0.2677
115 L A 0.0000
116 E A 0.0000
117 Y A 0.0000
118 Q A -0.2100
119 Y A -0.6992
120 S A -0.8782
121 T A -0.8438
122 S A -0.8005
123 T A -1.2345
124 K A -2.1226
125 S A 0.0000
126 G A 0.0000
127 I A 0.1420
128 L A 0.0000
129 V A 0.0000
130 A A 0.0000
131 K A -0.4282
132 V A 0.0000
133 R A -1.9073
134 M A -2.1088
135 R A -2.7467
136 P A -2.1725
137 D A -2.8733
138 D A -2.7431
139 S A -2.0551
140 E A -2.7744
141 A A -1.8344
142 R A -1.4159
143 I A 0.8167
144 I A 0.6778
145 T A 0.6184
146 I A 0.0000
147 A A 0.0000
148 T A -0.0572
149 G A -0.9257
150 V A 0.0000
151 K A -2.8922
152 L A -2.6064
153 D A -3.5212
154 R A -3.9398
155 E A -3.3587
156 F A 0.0000
157 S A -0.9356
158 Y A 0.0000
159 L A -0.5835
160 I A 0.0000
161 H A -0.7224
162 L A 0.0000
163 S A 0.0000
164 P A -1.9775
165 R A -2.7114
166 G A 0.0000
167 A A -1.7403
168 L A 0.0000
169 G A -1.2407
170 I A 0.0000
171 S A -0.5897
172 A A 0.0000
173 A A -0.2738
174 G A -0.1290
175 Y A 0.5100
176 Q A -0.9656
177 W A -0.9787
178 D A -2.3739
179 T A -1.7029
180 D A -2.6614
181 I A 0.0000
182 S A -1.9373
183 K A -2.2894
184 T A -1.1368
185 W A 0.0000
186 S A -0.2737
187 V A 1.3654
188 K A 0.1608
189 P A 0.0386
190 L A 0.0000
191 Y A 0.0088
192 F A 0.0000
193 K A -0.2423
194 A A 0.0000
195 G A 0.0000
196 V A 0.0000
197 Y A -0.1861
198 V A 0.0000
199 Q A -0.8587
200 D A -1.0725
201 N A -1.1837
202 T A -0.5224
203 G A -0.2140
204 Y A 0.7962
205 T A 0.2429
206 S A -0.0144
207 E A -0.3454
208 G A 0.0000
209 G A 0.0000
210 K A -0.7507
211 V A 0.0000
212 T A -0.8543
213 F A 0.0000
214 S A -1.0759
215 K A -2.4961
216 L A 0.0000
217 D A -3.0970
218 I A -2.0567
219 D A -2.8256
220 H A -2.6311
221 D A -3.5229
222 K A -3.3228
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 -0.7212 1.4962 View CSV PDB
4.5 -0.7922 1.4533 View CSV PDB
5.0 -0.877 1.3852 View CSV PDB
5.5 -0.9622 1.3023 View CSV PDB
6.0 -1.0348 1.2179 View CSV PDB
6.5 -1.0852 1.2116 View CSV PDB
7.0 -1.1121 1.3147 View CSV PDB
7.5 -1.1218 1.4495 View CSV PDB
8.0 -1.1201 1.5859 View CSV PDB
8.5 -1.1078 1.7217 View CSV PDB
9.0 -1.0823 1.8538 View CSV PDB