Project name: d9319f1e9a4a429

Status: done

Started: 2026-04-09 16:54:57
Chain sequence(s) A: MPLPPHPGHPGYINFSYEKSGSWGARLTAFVSPVQVLTPLKWYQNMIRHPYTSYGYEPMGGWLHHQIIPVVSQQTPQSHALQPHHHIPMVPAQQPGIPQQPMMPLPGQHSMTPTQHHQPNLPLPAQQPFQPQPVQPQPHQPLQPQSPMHPIQPLLPQPPLPPMFSMQSLLPDLPLEAWPATDKTKREEVD
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 partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:12)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d9319f1e9a4a429/tmp/folded.pdb                (00:01:12)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:51)
Show buried residues
Minimal score value
-4.2096
Maximal score value
3.1704
Average score
-0.1194
Total score value
-22.68
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 1.2972
2 P A 0.9075
3 L A 1.3628
4 P A 0.2299
5 P A -0.5884
6 H A -1.4351
7 P A -1.1317
8 G A -1.3642
9 H A -1.3314
10 P A -0.6948
11 G A -0.4159
12 Y A 0.4773
13 I A 1.8547
14 N A 0.8528
15 F A 1.9730
16 S A 0.4311
17 Y A 0.2077
18 E A -1.9622
19 K A -2.5072
20 S A -1.4650
21 G A -1.0387
22 S A -0.3056
23 W A 0.4312
24 G A -0.2728
25 A A -0.4951
26 R A -0.8947
27 L A 1.1314
28 T A 0.7310
29 A A 1.2734
30 F A 2.7435
31 V A 3.1214
32 S A 1.3796
33 P A 1.1323
34 V A 1.9604
35 Q A 0.5098
36 V A 1.8963
37 L A 1.5715
38 T A 0.9963
39 P A 1.0317
40 L A 1.5330
41 K A 0.5941
42 W A 1.4467
43 Y A 1.6032
44 Q A -0.2682
45 N A -0.8126
46 M A 0.3342
47 I A 0.3882
48 R A -1.5890
49 H A -1.3820
50 P A -0.5276
51 Y A 0.7521
52 T A 0.5441
53 S A 0.6788
54 Y A 1.3091
55 G A 0.1841
56 Y A 0.6097
57 E A -1.0286
58 P A -0.3690
59 M A 0.4319
60 G A -0.1023
61 G A 0.1285
62 W A 1.2878
63 L A 1.1724
64 H A -0.5761
65 H A -0.7047
66 Q A -0.0828
67 I A 2.4064
68 I A 3.1157
69 P A 2.5117
70 V A 3.1704
71 V A 2.2251
72 S A 0.1913
73 Q A -1.1481
74 Q A -1.8753
75 T A -1.5822
76 P A -1.5283
77 Q A -1.8522
78 S A -1.1803
79 H A -1.1819
80 A A -0.1874
81 L A 0.5746
82 Q A -1.0400
83 P A -1.2635
84 H A -1.9644
85 H A -1.6945
86 H A -0.7205
87 I A 1.5830
88 P A 1.4513
89 M A 2.0947
90 V A 2.1794
91 P A 0.3293
92 A A -0.3803
93 Q A -1.7256
94 Q A -1.7644
95 P A -0.9252
96 G A -0.3787
97 I A 0.9463
98 P A -0.3633
99 Q A -1.3405
100 Q A -1.2961
101 P A -0.4119
102 M A 1.0825
103 M A 1.5948
104 P A 1.1339
105 L A 1.4220
106 P A -0.0498
107 G A -1.1442
108 Q A -1.6448
109 H A -1.5550
110 S A -0.6087
111 M A 0.4071
112 T A -0.0500
113 P A -0.5546
114 T A -1.0576
115 Q A -2.2200
116 H A -2.4643
117 H A -2.6031
118 Q A -2.3280
119 P A -1.4496
120 N A -0.9394
121 L A 0.9234
122 P A 0.8388
123 L A 1.3583
124 P A 0.1919
125 A A -0.6209
126 Q A -1.3757
127 Q A -1.5905
128 P A -0.5465
129 F A 0.5143
130 Q A -0.9626
131 P A -0.7298
132 Q A -1.1845
133 P A -0.5551
134 V A 0.4608
135 Q A -1.0605
136 P A -1.1875
137 Q A -1.9516
138 P A -1.9011
139 H A -1.9038
140 Q A -1.8016
141 P A -0.7416
142 L A 0.1415
143 Q A -1.1635
144 P A -1.1442
145 Q A -1.4274
146 S A -1.0067
147 P A -0.4912
148 M A 0.4465
149 H A -0.3203
150 P A 0.1100
151 I A 1.3552
152 Q A 0.0799
153 P A 0.7783
154 L A 1.8982
155 L A 1.5909
156 P A 0.1697
157 Q A -0.6245
158 P A -0.4564
159 P A -0.0661
160 L A 1.1537
161 P A 0.8127
162 P A 1.0048
163 M A 2.1563
164 F A 2.3456
165 S A 1.2223
166 M A 1.5725
167 Q A 0.2027
168 S A 0.6394
169 L A 1.7727
170 L A 1.7782
171 P A 0.4231
172 D A -0.4316
173 L A 0.8793
174 P A 0.2108
175 L A 0.8847
176 E A -0.6023
177 A A 0.0937
178 W A 0.8459
179 P A -0.1656
180 A A -0.5243
181 T A -1.3046
182 D A -2.9878
183 K A -3.3941
184 T A -3.0300
185 K A -4.2096
186 R A -4.1267
187 E A -3.9975
188 E A -2.9620
189 V A -0.6208
190 D A -1.4674
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 1.2135 5.2292 View CSV PDB
4.5 1.1836 5.2292 View CSV PDB
5.0 1.1521 5.2292 View CSV PDB
5.5 1.1339 5.2292 View CSV PDB
6.0 1.1418 5.2292 View CSV PDB
6.5 1.1714 5.2401 View CSV PDB
7.0 1.2038 5.2655 View CSV PDB
7.5 1.228 5.2783 View CSV PDB
8.0 1.246 5.2832 View CSV PDB
8.5 1.2627 5.2849 View CSV PDB
9.0 1.2801 5.2855 View CSV PDB