Project name: d78b36d12ac5b9a

Status: done

Started: 2026-08-13 17:54:07
Chain sequence(s) A: MRPLTEEETRVMFEKIAKYIGENLQLLVDRPDGTYCFRLHNDRVYYVSEKIMKLAANISGDKLVSLGTCFGKFTKTHKFRLHVTALDYLAPYAKYKVWIKPGAEQSFLYGNHVLKSGLGRITENTSQYQGVVVYSMADIPLGFGVAAKSTQDCRKVDPMAIVVFHQADIGEYVRHEETLTLEHHHHHH
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:03)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:04:07)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/d78b36d12ac5b9a/tmp/folded.pdb                (00:04:07)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:21)
Show buried residues
Minimal score value
-3.5095
Maximal score value
1.0341
Average score
-0.8103
Total score value
-152.343
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 -1.1143
2 R A -1.2252
3 P A -0.8847
4 L A -1.3801
5 T A -1.8607
6 E A -3.1477
7 E A -3.2964
8 E A 0.0000
9 T A -2.1907
10 R A -3.1143
11 V A -2.0609
12 M A 0.0000
13 F A -1.4525
14 E A -2.2503
15 K A -1.5063
16 I A 0.0000
17 A A -1.5661
18 K A -1.3820
19 Y A 0.0000
20 I A 0.0000
21 G A -1.7851
22 E A -2.3065
23 N A -1.4277
24 L A -1.3038
25 Q A -1.5692
26 L A -0.6156
27 L A 0.0000
28 V A -0.7181
29 D A -2.0482
30 R A -1.7391
31 P A -1.5807
32 D A -2.4942
33 G A -1.9399
34 T A -1.4199
35 Y A -0.7851
36 C A -0.3456
37 F A 0.0000
38 R A -1.0033
39 L A 0.0000
40 H A -1.7584
41 N A -2.4842
42 D A -3.2552
43 R A -2.7923
44 V A 0.0000
45 Y A 0.0000
46 Y A 0.0000
47 V A 0.0000
48 S A 0.0000
49 E A -1.5198
50 K A -2.0461
51 I A -0.2715
52 M A -0.7770
53 K A -1.5204
54 L A 0.3521
55 A A 0.0000
56 A A -0.2210
57 N A -0.6829
58 I A -0.2933
59 S A -1.0802
60 G A -1.4773
61 D A -2.2649
62 K A -1.9609
63 L A 0.0000
64 V A 0.4821
65 S A 0.2042
66 L A 0.5127
67 G A 0.1578
68 T A -0.2637
69 C A -0.3977
70 F A 0.0000
71 G A 0.0000
72 K A -1.7485
73 F A 0.0000
74 T A -2.1354
75 K A -2.3784
76 T A -1.6157
77 H A -2.3469
78 K A -1.7627
79 F A 0.0000
80 R A 0.0000
81 L A 0.0000
82 H A 0.0000
83 V A 0.0000
84 T A -0.1639
85 A A 0.0000
86 L A 0.0000
87 D A -1.5167
88 Y A -0.5868
89 L A 0.0000
90 A A 0.0000
91 P A -0.5061
92 Y A -0.5538
93 A A 0.0000
94 K A -1.4602
95 Y A 0.0000
96 K A -1.2830
97 V A 0.0000
98 W A 0.0000
99 I A 0.0000
100 K A -1.8002
101 P A -1.2472
102 G A -1.2715
103 A A -1.3010
104 E A -1.1722
105 Q A -1.3646
106 S A -0.7468
107 F A 0.0000
108 L A 0.1560
109 Y A 0.4326
110 G A -0.1485
111 N A -1.0500
112 H A -0.2659
113 V A 0.0000
114 L A 0.5465
115 K A -0.8158
116 S A -0.3259
117 G A 0.0000
118 L A -0.8583
119 G A -1.4418
120 R A -2.2231
121 I A 0.0000
122 T A -1.8728
123 E A -2.9951
124 N A -2.5726
125 T A 0.0000
126 S A -1.3190
127 Q A -1.0237
128 Y A 0.5475
129 Q A -0.2044
130 G A 0.0000
131 V A 0.0000
132 V A 0.0000
133 V A 0.0000
134 Y A 0.0000
135 S A 0.0000
136 M A -0.2967
137 A A -0.0346
138 D A -0.6805
139 I A 1.0213
140 P A 0.2430
141 L A 0.0000
142 G A 0.0000
143 F A 0.0000
144 G A 0.0000
145 V A 0.0000
146 A A 0.0000
147 A A 0.1494
148 K A -0.8373
149 S A -2.0449
150 T A 0.0000
151 Q A -3.2065
152 D A -2.7778
153 C A 0.0000
154 R A -3.5095
155 K A -3.3397
156 V A -1.9993
157 D A -1.9401
158 P A -0.7809
159 M A 0.6527
160 A A 0.2800
161 I A 0.6914
162 V A 0.0000
163 V A 0.0000
164 F A 0.6746
165 H A 0.0000
166 Q A 0.0000
167 A A 0.0000
168 D A 0.0000
169 I A 1.0341
170 G A 0.4125
171 E A -0.1847
172 Y A -0.3628
173 V A -0.0251
174 R A -1.5157
175 H A -2.3144
176 E A -2.7233
177 E A -2.6685
178 T A -1.1580
179 L A 0.0405
180 T A 0.0000
181 L A 0.6171
182 E A 0.0000
183 H A -0.6939
184 H A -1.4509
185 H A -1.2744
186 H A -1.7377
187 H A -1.4790
188 H A -1.8554
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 -0.7807 3.7027 View CSV PDB
4.5 -0.8523 3.4955 View CSV PDB
5.0 -0.9371 3.2556 View CSV PDB
5.5 -1.018 3.0025 View CSV PDB
6.0 -1.0786 2.7451 View CSV PDB
6.5 -1.1094 2.4865 View CSV PDB
7.0 -1.1128 2.2285 View CSV PDB
7.5 -1.1004 1.9738 View CSV PDB
8.0 -1.0803 1.7294 View CSV PDB
8.5 -1.0532 1.5737 View CSV PDB
9.0 -1.0163 1.9341 View CSV PDB