Project name: 4538dd8ea9e03b1

Status: done

Started: 2026-05-28 05:50:17
Chain sequence(s) A: MSKVYDWFEERLEIQAIADDITSKYVPPHVNIFYCLGGITLTCFLVQVATGFAMTFYYRPTVTEAFASVQYIMTEANFGWLIRSVHRWSASMMVLMMILHVFRVYLTGGFKKPRELTWVTGVVLGVLTASFGVTGYSLPRDQIGYWAVKIVTGVPEAIPVIGSPLVELLRGSASVGQSTLTRFYSLHTFVLPLLTAVFMLMHFLMIRKQGISGPL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4538dd8ea9e03b1/tmp/folded.pdb                (00:02:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:37)
Show buried residues
Minimal score value
-2.701
Maximal score value
3.5658
Average score
0.6342
Total score value
136.3479
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 0.4744
2 S A -0.1395
3 K A -0.9078
4 V A 1.0979
5 Y A 0.1764
6 D A -1.7751
7 W A -0.4462
8 F A 0.0178
9 E A -1.7138
10 E A -2.6941
11 R A -1.9423
12 L A -0.1486
13 E A -1.6680
14 I A -0.3571
15 Q A -0.7915
16 A A -0.4554
17 I A 0.9530
18 A A -0.1652
19 D A -1.8087
20 D A -1.5724
21 I A 0.5889
22 T A -0.4008
23 S A -1.0420
24 K A -1.0715
25 Y A 1.4636
26 V A 2.1518
27 P A 0.8337
28 P A 0.1033
29 H A 0.2006
30 V A 1.0601
31 N A 0.6862
32 I A 2.7440
33 F A 3.1377
34 Y A 1.9063
35 C A 1.9091
36 L A 2.1969
37 G A 0.8922
38 G A 0.5237
39 I A 0.9113
40 T A 1.2499
41 L A 0.9965
42 T A 0.9944
43 C A 0.0000
44 F A 1.4454
45 L A 2.0864
46 V A 1.7880
47 Q A 1.2036
48 V A 1.6824
49 A A 1.5083
50 T A 0.0000
51 G A 1.2669
52 F A 2.5386
53 A A 1.6710
54 M A 1.3088
55 T A 1.5163
56 F A 2.3729
57 Y A 1.4168
58 Y A 0.2332
59 R A -0.9459
60 P A -0.8793
61 T A -0.6038
62 V A -0.1805
63 T A -0.4333
64 E A -1.0771
65 A A 0.0000
66 F A 0.3464
67 A A 0.0128
68 S A 0.0000
69 V A 0.0000
70 Q A -0.1322
71 Y A 0.1778
72 I A 0.0000
73 M A 0.5651
74 T A -0.4152
75 E A -1.5405
76 A A -0.4212
77 N A -0.4216
78 F A 1.7405
79 G A 0.0000
80 W A 1.7589
81 L A 1.6131
82 I A 1.1336
83 R A 0.3538
84 S A 0.3880
85 V A 0.4994
86 H A -0.2383
87 R A -1.2174
88 W A 0.2794
89 S A 0.0000
90 A A 0.1819
91 S A 0.4585
92 M A 1.1531
93 M A 0.0000
94 V A 1.7764
95 L A 2.2961
96 M A 2.0425
97 M A 1.9659
98 I A 2.6340
99 L A 2.7284
100 H A 2.5171
101 V A 3.0414
102 F A 3.5658
103 R A 2.6863
104 V A 2.3022
105 Y A 2.8026
106 L A 2.9501
107 T A 1.6223
108 G A 0.6038
109 G A 0.1638
110 F A -0.0223
111 K A -2.3117
112 K A -2.7010
113 P A -1.8224
114 R A -0.8851
115 E A -0.5653
116 L A 1.6971
117 T A 0.0000
118 W A 1.9261
119 V A 2.8742
120 T A 0.0000
121 G A 2.1407
122 V A 3.1644
123 V A 2.5598
124 L A 2.0079
125 G A 2.1236
126 V A 2.3318
127 L A 0.0000
128 T A 1.1068
129 A A 0.9428
130 S A 0.8639
131 F A 0.7499
132 G A 0.4545
133 V A 1.1785
134 T A 0.0000
135 G A 0.6304
136 Y A 1.3330
137 S A 0.0000
138 L A 0.3031
139 P A -0.1672
140 R A -0.6642
141 D A -0.3523
142 Q A -0.3607
143 I A 1.6317
144 G A 0.0000
145 Y A 0.9905
146 W A 1.8891
147 A A 2.0787
148 V A 0.0000
149 K A 1.4513
150 I A 2.8798
151 V A 2.3584
152 T A 0.0000
153 G A 0.9061
154 V A 1.9263
155 P A 0.6377
156 E A -0.7206
157 A A 0.4069
158 I A 1.4527
159 P A 1.1843
160 V A 2.3550
161 I A 2.1953
162 G A 0.0000
163 S A 0.0116
164 P A 0.3067
165 L A 0.9213
166 V A 0.0000
167 E A -0.6928
168 L A 1.0309
169 L A 0.6471
170 R A 0.0000
171 G A -0.2646
172 S A -0.3523
173 A A -0.2946
174 S A -0.5106
175 V A 0.1120
176 G A -0.3036
177 Q A -0.6419
178 S A -0.4620
179 T A 0.0000
180 L A 0.0000
181 T A -0.7835
182 R A -0.9868
183 F A 0.0000
184 Y A 0.1561
185 S A 0.4876
186 L A 1.0276
187 H A 0.9919
188 T A 1.6965
189 F A 2.7381
190 V A 2.2290
191 L A 0.0000
192 P A 1.8967
193 L A 2.7279
194 L A 2.3788
195 T A 0.0000
196 A A 1.8452
197 V A 2.5098
198 F A 2.1967
199 M A 2.1105
200 L A 2.7626
201 M A 1.9912
202 H A 1.8456
203 F A 1.1070
204 L A 0.4970
205 M A 0.0818
206 I A 0.0190
207 R A -2.1707
208 K A -2.3589
209 Q A -1.6533
210 G A -0.8534
211 I A 0.4399
212 S A -0.0982
213 G A -0.0301
214 P A 0.3535
215 L A 1.4631
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 1.2972 6.4091 View CSV PDB
4.5 1.2513 6.4122 View CSV PDB
5.0 1.1936 6.4185 View CSV PDB
5.5 1.1341 6.4272 View CSV PDB
6.0 1.0833 6.435 View CSV PDB
6.5 1.0491 6.4394 View CSV PDB
7.0 1.0345 6.4413 View CSV PDB
7.5 1.0357 6.4419 View CSV PDB
8.0 1.0466 6.4421 View CSV PDB
8.5 1.0639 6.4421 View CSV PDB
9.0 1.0876 6.4421 View CSV PDB