Project name: 8edd7e851dd6ea8

Status: done

Started: 2026-05-15 13:31:33
Chain sequence(s) A: MAGPATQSPMKLMALQLLLWHSALWTVQEATPLGPASSLPQSFLLKCLEQVRKIQGDGAALQEKLVSECATYKLCHPEELVLLGHSLGIPWAPLSSCPSQALQLAGCLSQLHSGLFLYQGLLQALEGISPELGPTLDTLQLDVADFATTIWQQMEELGMAPALQPTQGAMPAFASAFQRRAGGVLVASHLQSFLEVSYRVLRHLAQP
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:47)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/8edd7e851dd6ea8/tmp/folded.pdb                (00:01:47)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:25)
Show buried residues
Minimal score value
-2.8664
Maximal score value
3.0751
Average score
-0.3774
Total score value
-78.1306
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 0.9759
2 A A 0.2865
3 G A -0.3275
4 P A -0.6198
5 A A -0.4687
6 T A -0.7593
7 Q A -1.3099
8 S A -0.6553
9 P A -0.0544
10 M A 0.6614
11 K A -0.3892
12 L A 1.4061
13 M A 1.5829
14 A A 1.6108
15 L A 2.1369
16 Q A 1.6147
17 L A 2.5400
18 L A 3.0751
19 L A 2.9591
20 W A 2.7651
21 H A 1.7369
22 S A 1.6218
23 A A 2.1228
24 L A 2.5356
25 W A 2.1246
26 T A 1.1992
27 V A 1.0864
28 Q A -1.0212
29 E A -1.8479
30 A A -0.8211
31 T A -0.5481
32 P A -0.0343
33 L A 1.0040
34 G A 0.0354
35 P A -0.1711
36 A A -0.0403
37 S A 0.0647
38 S A -0.5162
39 L A 0.0000
40 P A -0.5041
41 Q A -1.1132
42 S A -0.5841
43 F A 0.0000
44 L A 0.0000
45 L A 0.0574
46 K A -1.1430
47 C A 0.0000
48 L A 0.0000
49 E A -1.7591
50 Q A 0.0000
51 V A 0.0000
52 R A -2.4783
53 K A -2.2473
54 I A 0.0000
55 Q A -1.6002
56 G A -1.3674
57 D A -1.4260
58 G A 0.0000
59 A A -1.0824
60 A A -1.0810
61 L A 0.0000
62 Q A -1.3904
63 E A -2.3097
64 K A -2.1369
65 L A 0.0000
66 V A -1.0905
67 S A -1.2678
68 E A -1.3017
69 C A -0.9953
70 A A -0.4688
71 T A -0.5181
72 Y A -0.3810
73 K A -1.4840
74 L A 0.0000
75 C A -1.3436
76 H A -2.0536
77 P A -1.6753
78 E A -2.4294
79 E A -2.3002
80 L A 0.0000
81 V A 0.4435
82 L A 1.1618
83 L A 0.4547
84 G A 0.0000
85 H A -0.2954
86 S A -0.1093
87 L A -0.0601
88 G A -0.5340
89 I A 0.0000
90 P A -0.1610
91 W A 0.2063
92 A A 0.0905
93 P A -0.2011
94 L A 0.0519
95 S A -0.3768
96 S A -0.6192
97 C A 0.0000
98 P A -0.8452
99 S A -1.1465
100 Q A -1.3633
101 A A -0.7809
102 L A -0.7023
103 Q A -1.1835
104 L A -0.3018
105 A A -0.1167
106 G A -0.4782
107 C A 0.0000
108 L A 0.0000
109 S A -0.2911
110 Q A -0.2504
111 L A 0.0000
112 H A 0.0000
113 S A -0.1914
114 G A 0.0000
115 L A 0.0000
116 F A 0.4320
117 L A 0.0899
118 Y A 0.0000
119 Q A -0.1707
120 G A 0.0000
121 L A 0.0000
122 L A 0.0000
123 Q A -1.9973
124 A A -1.1769
125 L A 0.0000
126 E A -2.5021
127 G A -2.0384
128 I A 0.0000
129 S A -1.2157
130 P A -1.4301
131 E A -2.1561
132 L A 0.0000
133 G A -1.6667
134 P A -1.3878
135 T A -1.2641
136 L A 0.0000
137 D A -1.9769
138 T A -0.7039
139 L A 0.0000
140 Q A -0.6764
141 L A 0.3603
142 D A -0.8962
143 V A 0.0000
144 A A -0.3649
145 D A -1.4790
146 F A 0.0000
147 A A 0.0000
148 T A -0.8677
149 T A 0.0000
150 I A 0.0000
151 W A -1.1814
152 Q A -2.0749
153 Q A 0.0000
154 M A 0.0000
155 E A -2.8664
156 E A -2.8305
157 L A -1.2262
158 G A -1.3448
159 M A -0.8758
160 A A -1.0209
161 P A -0.1335
162 A A 0.2610
163 L A 0.9119
164 Q A -0.6452
165 P A -0.4978
166 T A -0.6904
167 Q A -1.2208
168 G A -0.8625
169 A A -0.3454
170 M A -0.1988
171 P A 0.0020
172 A A -0.1553
173 F A 0.0000
174 A A 0.1358
175 S A 0.2073
176 A A 0.2369
177 F A 0.9707
178 Q A 0.2564
179 R A -0.4868
180 R A 0.0246
181 A A 0.0000
182 G A 0.0000
183 G A 0.0000
184 V A 0.0000
185 L A 0.0000
186 V A 0.0000
187 A A 0.0000
188 S A -0.5478
189 H A -0.4782
190 L A 0.0000
191 Q A -0.6163
192 S A -0.4814
193 F A 0.0000
194 L A 0.0000
195 E A -1.1088
196 V A -0.3286
197 S A 0.0000
198 Y A -1.5615
199 R A -2.3885
200 V A 0.0000
201 L A 0.0000
202 R A -2.4440
203 H A -2.1383
204 L A -1.3169
205 A A -1.5252
206 Q A -1.9518
207 P A -0.9909
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 0.1154 5.0739 View CSV PDB
4.5 0.0721 5.0901 View CSV PDB
5.0 0.0157 5.1312 View CSV PDB
5.5 -0.0421 5.2086 View CSV PDB
6.0 -0.0896 5.3045 View CSV PDB
6.5 -0.1198 5.3798 View CSV PDB
7.0 -0.1307 5.4189 View CSV PDB
7.5 -0.1267 5.4342 View CSV PDB
8.0 -0.1144 5.4395 View CSV PDB
8.5 -0.0974 5.4412 View CSV PDB
9.0 -0.0763 5.4417 View CSV PDB