Project name: 694b24eaec18d97

Status: done

Started: 2026-02-09 05:16:59
Chain sequence(s) A: DPEDELCRVEKLVCEAEELLRQACEKGSEEDLECALRTAEEAAREACKVLEQAECEGDPEVALRAVELVVRVAELLLRIACESGSEEALECALRVAEEAARLACRVLELAECQGDPEVALRAVELVVCVAELLLRIACESGSEEALERALCVAEEAARLACRVLELAECQGDPEVARRAVELVCRVAELLECIARESGSEEACERAERVCEEARELQERVCELREREGGWLE
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                                          (00:15:08)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/694b24eaec18d97/tmp/folded.pdb                (00:15:08)
[INFO]       Main:     Simulation completed successfully.                                          (00:19:53)
Show buried residues
Minimal score value
-4.8828
Maximal score value
0.3493
Average score
-1.6626
Total score value
-385.7129
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 D A -3.4531
2 P A -3.8048
3 E A -4.0374
4 D A -4.4454
5 E A -4.7435
6 L A -3.4828
7 C A -2.8237
8 R A -3.7662
9 V A 0.0000
10 E A -2.8727
11 K A -3.1014
12 L A -2.5513
13 V A 0.0000
14 C A -1.8698
15 E A -2.9799
16 A A 0.0000
17 E A -2.7504
18 E A -3.3936
19 L A -2.7135
20 L A 0.0000
21 R A -3.9130
22 Q A -3.4890
23 A A 0.0000
24 C A -2.9311
25 E A -3.3986
26 K A -3.5068
27 G A -3.0137
28 S A -2.9778
29 E A -3.6769
30 E A -3.3481
31 D A -3.1115
32 L A -2.8790
33 E A -3.1142
34 C A -2.0990
35 A A 0.0000
36 L A -1.9829
37 R A -2.7488
38 T A -2.2211
39 A A 0.0000
40 E A -2.6341
41 E A -3.0693
42 A A 0.0000
43 A A 0.0000
44 R A -3.2862
45 E A -3.3909
46 A A 0.0000
47 C A -2.1699
48 K A -3.0346
49 V A 0.0000
50 L A 0.0000
51 E A -1.9311
52 Q A -2.3286
53 A A 0.0000
54 E A -1.5997
55 C A -0.9425
56 E A -2.1504
57 G A -1.5096
58 D A -1.5945
59 P A 0.0000
60 E A -0.9869
61 V A 0.0000
62 A A 0.0000
63 L A 0.0000
64 R A -1.5019
65 A A 0.0000
66 V A 0.0000
67 E A -1.7045
68 L A 0.0000
69 V A 0.0000
70 V A 0.0000
71 R A -2.1536
72 V A 0.0000
73 A A 0.0000
74 E A -2.0499
75 L A 0.0000
76 L A 0.0000
77 L A 0.0000
78 R A -1.9599
79 I A 0.0000
80 A A 0.0000
81 C A -1.6224
82 E A -2.2769
83 S A -2.2636
84 G A -1.7519
85 S A -2.1731
86 E A -3.1616
87 E A -3.2584
88 A A 0.0000
89 L A -2.4485
90 E A -2.9999
91 C A -2.0691
92 A A 0.0000
93 L A -1.9377
94 R A -2.4342
95 V A -2.1752
96 A A 0.0000
97 E A -1.9050
98 E A -2.3548
99 A A 0.0000
100 A A 0.0000
101 R A -2.4250
102 L A 0.0000
103 A A 0.0000
104 C A -1.3521
105 R A -1.5319
106 V A 0.0000
107 L A 0.0000
108 E A -1.3842
109 L A -0.9731
110 A A 0.0000
111 E A -1.1889
112 C A -0.3321
113 Q A -1.1000
114 G A -1.0320
115 D A -1.3865
116 P A 0.0000
117 E A -1.5917
118 V A 0.0000
119 A A 0.0000
120 L A 0.0000
121 R A -1.4378
122 A A 0.0000
123 V A 0.0000
124 E A -1.5527
125 L A 0.0000
126 V A 0.0000
127 V A 0.0000
128 C A -0.6320
129 V A 0.0000
130 A A 0.0000
131 E A -0.8197
132 L A 0.0000
133 L A 0.0000
134 L A -1.6785
135 R A -2.3238
136 I A 0.0000
137 A A 0.0000
138 C A -1.6828
139 E A -2.1145
140 S A -2.1965
141 G A -1.9319
142 S A -2.2123
143 E A -3.4184
144 E A -3.3683
145 A A 0.0000
146 L A -2.5398
147 E A -2.9512
148 R A -2.0284
149 A A 0.0000
150 L A 0.0000
151 C A -1.1204
152 V A 0.0000
153 A A 0.0000
154 E A -2.3716
155 E A -2.0643
156 A A 0.0000
157 A A 0.0000
158 R A -2.0264
159 L A 0.0000
160 A A 0.0000
161 C A -1.2104
162 R A -1.6060
163 V A 0.0000
164 L A 0.0000
165 E A -2.2538
166 L A -1.5428
167 A A 0.0000
168 E A -2.1032
169 C A -0.7926
170 Q A -1.4402
171 G A -1.6398
172 D A -2.1745
173 P A -2.3289
174 E A -2.6872
175 V A 0.0000
176 A A 0.0000
177 R A -3.1467
178 R A -2.3548
179 A A 0.0000
180 V A 0.0000
181 E A -2.6399
182 L A 0.0000
183 V A 0.0000
184 C A -2.1974
185 R A -2.2580
186 V A 0.0000
187 A A 0.0000
188 E A -2.6512
189 L A 0.0000
190 L A 0.0000
191 E A -3.1717
192 C A -1.7220
193 I A 0.0000
194 A A 0.0000
195 R A -3.3066
196 E A -3.0785
197 S A -2.9452
198 G A -2.3768
199 S A -2.7990
200 E A -3.7064
201 E A -3.9139
202 A A 0.0000
203 C A -4.0570
204 E A -4.7270
205 R A -4.3657
206 A A 0.0000
207 E A -4.8828
208 R A -4.6560
209 V A 0.0000
210 C A -3.9641
211 E A -4.3171
212 E A -3.6455
213 A A 0.0000
214 R A -4.5589
215 E A -4.5110
216 L A -3.6833
217 Q A -4.0568
218 E A -4.4695
219 R A -4.3472
220 V A 0.0000
221 C A -3.5080
222 E A -4.2186
223 L A -3.7414
224 R A -4.7282
225 E A -4.4334
226 R A -3.8711
227 E A -3.1180
228 G A -2.4170
229 G A -1.9113
230 W A 0.0069
231 L A 0.3493
232 E A -1.0325
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 -1.3611 2.8802 View CSV PDB
4.5 -1.5259 2.7307 View CSV PDB
5.0 -1.7602 2.5008 View CSV PDB
5.5 -2.0266 2.2257 View CSV PDB
6.0 -2.2827 1.9493 View CSV PDB
6.5 -2.4876 1.7156 View CSV PDB
7.0 -2.6143 1.561 View CSV PDB
7.5 -2.6723 1.4849 View CSV PDB
8.0 -2.6915 1.4553 View CSV PDB
8.5 -2.6933 1.4452 View CSV PDB
9.0 -2.6862 1.442 View CSV PDB