Project name: d361adb81d8c7b9

Status: done

Started: 2026-05-11 14:03:27
Chain sequence(s) A: MMKSFFLVVTILALTLPFLGAQEQNQEQPIRCEKDERFFSDKIAKYIPIQYVLSRYPSYGLNYYQQKPVALINNQFLPYPYYAKPAAVRSPAQILQWQVLSNTVPAKSCQAQPTTMARHPHPHLSFMAIPPKKNQDKTEIPTINTIASGEPTSTPTTEAVESTVATLEDSPEVIESPPEINTVQVTSTAV
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.                                                (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:38)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d361adb81d8c7b9/tmp/folded.pdb                (00:01:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:48)
Show buried residues
Minimal score value
-4.5462
Maximal score value
4.2449
Average score
0.0816
Total score value
15.5023
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 1.1297
2 M A 1.2901
3 K A 0.3115
4 S A 1.7158
5 F A 3.4948
6 F A 3.6485
7 L A 3.8937
8 V A 4.1475
9 V A 4.2449
10 T A 3.6008
11 I A 4.2376
12 L A 4.0182
13 A A 3.0003
14 L A 3.5314
15 T A 3.1636
16 L A 3.4549
17 P A 2.1422
18 F A 2.7253
19 L A 2.1892
20 G A 0.3169
21 A A -0.4120
22 Q A -1.9282
23 E A -3.1203
24 Q A -3.8364
25 N A -3.8729
26 Q A -3.9237
27 E A -3.5051
28 Q A -2.8293
29 P A -1.6001
30 I A -1.1179
31 R A -2.2406
32 C A -2.3744
33 E A -3.6350
34 K A -4.5462
35 D A -4.2638
36 E A -3.4971
37 R A -2.1600
38 F A 0.8332
39 F A 1.5675
40 S A 0.0623
41 D A -1.2739
42 K A -1.5699
43 I A 0.5325
44 A A 0.1147
45 K A -0.1865
46 Y A 2.0566
47 I A 2.4495
48 P A 1.6751
49 I A 2.6922
50 Q A 1.4352
51 Y A 2.6014
52 V A 2.7544
53 L A 2.2946
54 S A 0.7445
55 R A -0.6929
56 Y A 0.7226
57 P A 0.2116
58 S A 0.6255
59 Y A 1.3877
60 G A 0.6548
61 L A 1.5162
62 N A 0.1561
63 Y A 1.3336
64 Y A 0.4744
65 Q A -1.5473
66 Q A -1.9318
67 K A -2.0535
68 P A -0.4682
69 V A 1.7780
70 A A 1.5675
71 L A 2.2114
72 I A 2.0098
73 N A -0.5082
74 N A -0.6553
75 Q A -0.4749
76 F A 1.6206
77 L A 2.1161
78 P A 1.5924
79 Y A 2.3037
80 P A 1.5974
81 Y A 1.9403
82 Y A 1.5029
83 A A 0.2062
84 K A -1.1438
85 P A -0.4922
86 A A -0.3067
87 A A -0.0186
88 V A 0.7686
89 R A -0.9335
90 S A -0.4298
91 P A 0.0120
92 A A -0.0952
93 Q A -0.4072
94 I A 1.6809
95 L A 2.0937
96 Q A 0.8535
97 W A 1.7826
98 Q A 1.0706
99 V A 2.2339
100 L A 1.7890
101 S A 0.6461
102 N A -0.2081
103 T A 0.2821
104 V A 0.9935
105 P A -0.1144
106 A A -0.5926
107 K A -1.5646
108 S A -1.0446
109 C A -1.4968
110 Q A -1.9119
111 A A -1.2678
112 Q A -1.6612
113 P A -0.9196
114 T A -0.1845
115 T A -0.0994
116 M A 0.2746
117 A A -0.6883
118 R A -2.2149
119 H A -2.1506
120 P A -1.9341
121 H A -1.8612
122 P A -1.0532
123 H A -0.4737
124 L A 1.4375
125 S A 1.4504
126 F A 2.9406
127 M A 2.7138
128 A A 1.9737
129 I A 2.1924
130 P A 0.0893
131 P A -1.3404
132 K A -2.9808
133 K A -3.8139
134 N A -4.0856
135 Q A -3.8825
136 D A -4.1465
137 K A -3.4517
138 T A -2.0206
139 E A -1.7289
140 I A 0.9705
141 P A 0.5291
142 T A 0.6613
143 I A 1.8176
144 N A 0.1586
145 T A 0.7792
146 I A 1.8251
147 A A 0.3992
148 S A -0.3194
149 G A -1.2586
150 E A -2.2589
151 P A -1.3648
152 T A -0.8658
153 S A -0.6464
154 T A -0.3774
155 P A -0.5868
156 T A -0.7170
157 T A -0.8378
158 E A -1.6084
159 A A -0.4986
160 V A 0.3484
161 E A -1.2523
162 S A -0.3489
163 T A 0.5126
164 V A 1.8847
165 A A 1.2744
166 T A 0.5243
167 L A 0.4377
168 E A -2.0919
169 D A -2.8091
170 S A -1.8070
171 P A -1.1457
172 E A -1.1206
173 V A 1.3023
174 I A 1.4600
175 E A -0.7718
176 S A -1.0727
177 P A -0.8986
178 P A -0.8620
179 E A -1.3621
180 I A 0.5837
181 N A -0.4381
182 T A 0.2463
183 V A 1.4673
184 Q A 0.3316
185 V A 1.5248
186 T A 0.5498
187 S A 0.2427
188 T A 0.4604
189 A A 0.8358
190 V A 1.7622
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 1.1182 6.8964 View CSV PDB
4.5 1.0496 6.8599 View CSV PDB
5.0 0.9633 6.8133 View CSV PDB
5.5 0.8807 6.7644 View CSV PDB
6.0 0.8237 6.7207 View CSV PDB
6.5 0.8069 6.6897 View CSV PDB
7.0 0.827 6.6733 View CSV PDB
7.5 0.868 6.6667 View CSV PDB
8.0 0.9175 6.6644 View CSV PDB
8.5 0.9707 6.6637 View CSV PDB
9.0 1.027 6.6634 View CSV PDB