Project name: 17646258517876b

Status: done

Started: 2026-02-23 16:19:47
Chain sequence(s) A: MALSAETESHIYRALRTASGAAAHLVALGFTIFVAVLARPGSSLFSWHPVLMSLAFSFLMTEALLVFSPESSLLHSLSRKGRARCHWVLQLLALLCALLGLGLVILHKEQLGKAHLVTRHGQAGLLAVLWAGLQCSGGVGLLYPKLLPRWPLAKLKLYHATSGLVGYLLGSASLLLGMCSLWFTASVTGAAWYLAVLCPVLTSLVIMNQVSNAYLYRKRIQ
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]                                                (00:00:03)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:03)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:03)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:03)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:05:34)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/17646258517876b/tmp/folded.pdb                (00:05:34)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:45)
Show buried residues
Minimal score value
-3.1176
Maximal score value
2.8081
Average score
0.2367
Total score value
52.3083
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 1.2680
2 A A 0.7967
3 L A 0.5049
4 S A -0.5501
5 A A -1.1119
6 E A -2.1175
7 T A -1.3929
8 E A -1.3678
9 S A -1.4248
10 H A -1.6920
11 I A -0.1111
12 Y A 0.0998
13 R A -1.4393
14 A A -0.1876
15 L A 1.0288
16 R A -0.4922
17 T A -0.2288
18 A A 0.1885
19 S A 0.1837
20 G A 0.0000
21 A A 0.6184
22 A A 0.6847
23 A A 0.0000
24 H A 1.0684
25 L A 1.8742
26 V A 1.6066
27 A A 0.0000
28 L A 2.0024
29 G A 1.4819
30 F A 0.0000
31 T A 0.0000
32 I A 2.8081
33 F A 2.1329
34 V A 0.0000
35 A A 1.2798
36 V A 1.8165
37 L A 0.9569
38 A A 0.0000
39 R A -1.3408
40 P A -0.6876
41 G A -0.8470
42 S A -0.8386
43 S A -0.2579
44 L A 0.6999
45 F A 0.6015
46 S A 0.0000
47 W A 0.6048
48 H A 0.8753
49 P A 0.1208
50 V A 0.0000
51 L A 0.0000
52 M A 0.0000
53 S A 0.0000
54 L A 1.0659
55 A A 0.0000
56 F A 0.0000
57 S A 0.0000
58 F A 1.1866
59 L A 0.9686
60 M A 0.0000
61 T A 0.0000
62 E A 0.4946
63 A A 0.0000
64 L A 0.5389
65 L A 0.0000
66 V A 0.0000
67 F A 0.7882
68 S A 0.0000
69 P A -0.3697
70 E A -0.5189
71 S A 0.0916
72 S A 0.0000
73 L A 1.4299
74 L A 0.4905
75 H A -0.4827
76 S A -0.4013
77 L A -0.5829
78 S A -1.8964
79 R A -2.9655
80 K A -3.1176
81 G A -2.1552
82 R A -1.5821
83 A A -1.6203
84 R A -2.2246
85 C A -0.6554
86 H A -0.0650
87 W A 0.4392
88 V A 1.0754
89 L A 1.2194
90 Q A 0.0000
91 L A 1.7167
92 L A 2.2139
93 A A 0.0000
94 L A 2.0912
95 L A 2.6441
96 C A 2.0509
97 A A 0.0000
98 L A 2.5684
99 L A 2.4643
100 G A 0.0000
101 L A 1.4666
102 G A 1.0649
103 L A 1.1620
104 V A 0.0000
105 I A 0.4137
106 L A 0.2452
107 H A -0.4718
108 K A -1.4401
109 E A -2.3904
110 Q A -1.7912
111 L A -0.7341
112 G A -1.7845
113 K A -2.0711
114 A A -0.6400
115 H A -0.2332
116 L A 0.5052
117 V A 1.0956
118 T A -0.2605
119 R A -1.7534
120 H A -0.7392
121 G A -0.3923
122 Q A -0.9011
123 A A -0.2804
124 G A 0.2294
125 L A 1.0123
126 L A 1.6206
127 A A 0.0000
128 V A 0.0000
129 L A 2.6806
130 W A 2.0758
131 A A 0.0000
132 G A 1.6381
133 L A 1.7999
134 Q A 0.0000
135 C A 0.0000
136 S A 0.3789
137 G A 0.2927
138 G A 0.0000
139 V A 1.0802
140 G A 0.8363
141 L A 0.8547
142 L A 0.7984
143 Y A 1.3913
144 P A 0.4893
145 K A -0.6410
146 L A 1.0388
147 L A 0.3657
148 P A -0.6876
149 R A -1.3857
150 W A -0.1015
151 P A -0.3752
152 L A 0.0036
153 A A -0.1378
154 K A -0.7737
155 L A 0.0466
156 K A -0.4554
157 L A 0.4574
158 Y A 0.9074
159 H A 0.2253
160 A A 0.4262
161 T A 0.7783
162 S A 0.8429
163 G A 0.0000
164 L A 0.9702
165 V A 1.2747
166 G A 0.0000
167 Y A 0.0000
168 L A 1.1683
169 L A 0.9980
170 G A 0.0000
171 S A 0.0000
172 A A 0.5416
173 S A 0.0000
174 L A 0.5603
175 L A 0.9752
176 L A 0.2871
177 G A 0.4208
178 M A 0.0000
179 C A 1.3272
180 S A 0.9972
181 L A 1.8132
182 W A 1.1162
183 F A 0.0000
184 T A 0.6951
185 A A 0.5417
186 S A 0.1959
187 V A 0.0000
188 T A 0.0054
189 G A 0.0870
190 A A 0.7540
191 A A 1.0372
192 W A 1.4800
193 Y A 2.3156
194 L A 2.4350
195 A A 0.0000
196 V A 2.0763
197 L A 2.1929
198 C A 1.7324
199 P A 0.0000
200 V A 1.8412
201 L A 1.5915
202 T A 0.0000
203 S A 0.0000
204 L A 1.3901
205 V A 0.0000
206 I A 0.0000
207 M A 0.3579
208 N A -0.8769
209 Q A 0.0000
210 V A 0.3248
211 S A 0.1603
212 N A 0.1093
213 A A 0.3033
214 Y A 0.6768
215 L A 1.0957
216 Y A 0.5314
217 R A -1.4136
218 K A -2.1882
219 R A -1.8836
220 I A -0.1555
221 Q A -1.4537
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 0.1426 4.134 View CSV PDB
4.5 0.1369 4.134 View CSV PDB
5.0 0.1313 4.134 View CSV PDB
5.5 0.1324 4.134 View CSV PDB
6.0 0.146 4.134 View CSV PDB
6.5 0.1724 4.134 View CSV PDB
7.0 0.2079 4.134 View CSV PDB
7.5 0.2492 4.134 View CSV PDB
8.0 0.2937 4.134 View CSV PDB
8.5 0.3395 4.134 View CSV PDB
9.0 0.3848 4.134 View CSV PDB