Project name: 30af79ee9ec385a

Status: done

Started: 2025-10-03 12:45:48
Chain sequence(s) A: NVFYEDETSCMLDKTRAQTFDGKDYPLRLGPCWHAVMTTYPRINPDNHNEKLHIPKDKSVSVLSRENEAGQKEVKVLLGSDKIKFVPGTTSQPEVFVNGEKIVVSRNKAYQKVEENEIIFEIYKMGDRFIGLTSDKFDVSLALDGERVMLKASEDYRYSVRGLCGNFDHDSTNDFVGPKNCLFRKPEHFVASYALISNQCEGDS
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                                          (00:03:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/30af79ee9ec385a/tmp/folded.pdb                (00:03:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:09)
Show buried residues
Minimal score value
-3.6285
Maximal score value
1.7934
Average score
-1.0689
Total score value
-218.0641
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 N A -0.4868
2 V A 0.5188
3 F A 0.0832
4 Y A -0.3964
5 E A -2.3054
6 D A -2.7901
7 E A -2.1258
8 T A -1.5864
9 S A -0.8044
10 C A 0.0000
11 M A -0.8316
12 L A 0.0000
13 D A -2.3030
14 K A -3.0329
15 T A -2.5541
16 R A -3.4032
17 A A 0.0000
18 Q A -2.0550
19 T A 0.0000
20 F A 0.0000
21 D A -1.5409
22 G A -1.5564
23 K A -1.9031
24 D A -2.7973
25 Y A 0.0000
26 P A -2.5310
27 L A 0.0000
28 R A -2.9056
29 L A 0.0000
30 G A -1.1495
31 P A -0.9815
32 C A -0.1293
33 W A 0.6166
34 H A 0.0000
35 A A 0.0000
36 V A 0.0000
37 M A 0.0000
38 T A 0.0217
39 T A -0.1532
40 Y A 0.1888
41 P A -0.6258
42 R A -0.9364
43 I A -1.5488
44 N A -2.5051
45 P A -2.1465
46 D A -2.9571
47 N A -3.4043
48 H A -3.2511
49 N A -3.2418
50 E A -3.6285
51 K A -2.8330
52 L A -1.1787
53 H A -1.4614
54 I A -1.2648
55 P A -1.8638
56 K A -3.0023
57 D A -3.1810
58 K A -2.6210
59 S A -1.5726
60 V A 0.0000
61 S A -0.1870
62 V A 0.0000
63 L A 0.0812
64 S A 0.0000
65 R A -0.6040
66 E A 0.0000
67 N A -1.4020
68 E A -2.1170
69 A A -1.1927
70 G A -1.7759
71 Q A -1.4757
72 K A 0.0000
73 E A 0.0000
74 V A 0.0000
75 K A -0.8261
76 V A 0.0000
77 L A -0.7599
78 L A 0.0000
79 G A -1.7777
80 S A -1.3426
81 D A 0.0000
82 K A -2.5035
83 I A 0.0000
84 K A -1.6922
85 F A 0.0000
86 V A -0.2069
87 P A -0.5030
88 G A -0.4430
89 T A -0.2995
90 T A -0.4937
91 S A -0.9032
92 Q A -1.0782
93 P A 0.0000
94 E A -0.7220
95 V A 0.0000
96 F A -1.8026
97 V A 0.0000
98 N A -2.8427
99 G A -2.6070
100 E A -3.3031
101 K A -2.4243
102 I A -0.3244
103 V A 1.3140
104 V A -0.2322
105 S A -1.6521
106 R A -3.3394
107 N A -2.9980
108 K A -2.5576
109 A A -1.2836
110 Y A -0.1664
111 Q A -1.0481
112 K A -0.6334
113 V A -0.9174
114 E A -2.7768
115 E A -3.3062
116 N A -2.9146
117 E A -2.9796
118 I A -1.2625
119 I A 0.0000
120 F A 0.0000
121 E A -0.6759
122 I A 0.0000
123 Y A -0.7747
124 K A -1.7272
125 M A -0.9099
126 G A -1.7583
127 D A -2.6300
128 R A -1.6526
129 F A -0.8451
130 I A 0.0000
131 G A 0.0000
132 L A 0.0000
133 T A -0.9403
134 S A 0.0000
135 D A -2.9090
136 K A -2.8202
137 F A 0.0000
138 D A -2.9665
139 V A 0.0000
140 S A 0.0000
141 L A 0.0000
142 A A 0.0000
143 L A 0.0000
144 D A 0.0000
145 G A 0.0000
146 E A -1.6340
147 R A -1.6135
148 V A 0.0000
149 M A 0.0419
150 L A 0.0000
151 K A -0.5874
152 A A -1.4532
153 S A -2.4661
154 E A -3.0397
155 D A -3.0163
156 Y A 0.0000
157 R A -1.7416
158 Y A 0.1493
159 S A 0.0000
160 V A 0.0000
161 R A -0.2933
162 G A 0.0000
163 L A 0.0000
164 C A 0.0000
165 G A 0.0000
166 N A 0.0000
167 F A 0.0000
168 D A -1.1677
169 H A -1.6718
170 D A -1.6783
171 S A -1.4837
172 T A -0.6482
173 N A -0.6519
174 D A 0.0000
175 F A 0.0000
176 V A 0.0000
177 G A 0.0000
178 P A -1.2827
179 K A -2.1563
180 N A -1.6952
181 C A -0.3907
182 L A 0.0836
183 F A -1.0409
184 R A -2.4989
185 K A -2.9109
186 P A -2.5539
187 E A -2.9459
188 H A -2.2969
189 F A 0.0000
190 V A 0.0000
191 A A -0.5961
192 S A -0.3646
193 Y A 0.0000
194 A A 0.9767
195 L A 1.7934
196 I A 1.4854
197 S A -0.2926
198 N A -2.0007
199 Q A -2.0919
200 C A 0.0000
201 E A -2.8193
202 G A -2.4327
203 D A -2.5752
204 S A -1.4922
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 -0.9416 3.0209 View CSV PDB
4.5 -1.0316 2.9657 View CSV PDB
5.0 -1.1394 2.8852 View CSV PDB
5.5 -1.2432 2.7926 View CSV PDB
6.0 -1.322 2.7084 View CSV PDB
6.5 -1.3631 2.7084 View CSV PDB
7.0 -1.3694 2.7084 View CSV PDB
7.5 -1.3544 2.7084 View CSV PDB
8.0 -1.3282 2.7084 View CSV PDB
8.5 -1.2925 2.7084 View CSV PDB
9.0 -1.245 2.7084 View CSV PDB