Project name: 95c56cb6de711d0

Status: done

Started: 2026-01-29 07:40:52
Chain sequence(s) A: KQTLHLKDCSLESFVLQHPHCAEYESVTEVSEIIIDANPKIGLCYPGYFADYEELREQLSSVSSFERFEIFPKESSWPNHTVTGVSASCSHNGKSSFYRNLLWLTSKDGKAVTSTLTYKNTSDGTVIVMVAITNYATKADLSALTGQEKVTLTVKTPSQESTSEQEIAPDSSVNGQTSRLTYKAILLEKGETLTITAQAGTLVPSRGWVVKK
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]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:00)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:00)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:27)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/95c56cb6de711d0/tmp/folded.pdb                (00:03:27)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:21)
Show buried residues
Minimal score value
-4.2926
Maximal score value
1.1802
Average score
-1.0329
Total score value
-218.967
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 K A -3.1274
2 Q A -2.7573
3 T A -1.7534
4 L A 0.0000
5 H A -1.1605
6 L A 0.0000
7 K A -2.9034
8 D A -3.3623
9 C A 0.0000
10 S A -1.2079
11 L A 0.0000
12 E A -0.2886
13 S A 0.0000
14 F A 0.0000
15 V A 0.0000
16 L A 0.0000
17 Q A 0.0000
18 H A 0.0000
19 P A 0.0000
20 H A -1.6408
21 C A 0.0000
22 A A -1.6733
23 E A -2.3444
24 Y A 0.0000
25 E A -2.0504
26 S A -1.5256
27 V A -1.4759
28 T A -1.9284
29 E A -3.1604
30 V A 0.0000
31 S A -2.4596
32 E A -2.2938
33 I A -0.6029
34 I A -0.0827
35 I A -0.6059
36 D A -1.8087
37 A A -1.2871
38 N A -2.3423
39 P A -2.6105
40 K A -2.8395
41 I A -1.7133
42 G A -0.8702
43 L A 0.1369
44 C A 0.0000
45 Y A 0.0000
46 P A 0.0000
47 G A 0.7686
48 Y A 1.1802
49 F A 0.1421
50 A A -0.9857
51 D A -2.8907
52 Y A -2.6010
53 E A -4.1407
54 E A -4.2926
55 L A 0.0000
56 R A -3.8175
57 E A -3.7720
58 Q A -2.6069
59 L A 0.0000
60 S A -1.9075
61 S A -1.8349
62 V A 0.0000
63 S A -2.2077
64 S A -2.3633
65 F A 0.0000
66 E A -1.9472
67 R A -1.5498
68 F A -1.2492
69 E A -2.1206
70 I A 0.0000
71 F A 0.0000
72 P A -1.8550
73 K A -2.3107
74 E A -2.4755
75 S A -1.6403
76 S A -1.0538
77 W A 0.0000
78 P A -1.4023
79 N A -1.8463
80 H A 0.0000
81 T A -0.9443
82 V A -0.4448
83 T A 0.2180
84 G A 0.6519
85 V A 1.0577
86 S A 0.0000
87 A A -0.5706
88 S A 0.0000
89 C A 0.0000
90 S A -1.3287
91 H A -1.9905
92 N A -2.3647
93 G A -2.1003
94 K A -2.3975
95 S A -1.0437
96 S A -0.5103
97 F A 0.0000
98 Y A 0.0000
99 R A -0.8409
100 N A 0.0000
101 L A 0.0000
102 L A 0.0000
103 W A 0.4058
104 L A 0.0000
105 T A -0.7561
106 S A -1.7970
107 K A -2.8768
108 D A -3.2808
109 G A -2.5624
110 K A -2.9780
111 A A -1.8815
112 V A -0.7703
113 T A -0.3453
114 S A -0.2289
115 T A -0.0203
116 L A 0.2052
117 T A -0.3423
118 Y A -0.6403
119 K A -2.0874
120 N A 0.0000
121 T A -1.6629
122 S A -1.9290
123 D A -2.6647
124 G A 0.0000
125 T A 0.0000
126 V A 0.0000
127 I A 0.0000
128 V A 0.0000
129 M A 0.0000
130 V A 0.0000
131 A A 0.0000
132 I A 0.0000
133 T A 0.0000
134 N A -1.3217
135 Y A 0.0000
136 A A 0.0000
137 T A -1.4507
138 K A -2.7548
139 A A -1.6687
140 D A -1.7840
141 L A 0.0000
142 S A -1.8075
143 A A -0.9061
144 L A -0.4698
145 T A 0.0000
146 G A -1.9737
147 Q A 0.0000
148 E A -3.1037
149 K A -3.4637
150 V A 0.0000
151 T A -1.4624
152 L A 0.0000
153 T A -0.9045
154 V A 0.0000
155 K A -1.9846
156 T A -1.7875
157 P A -1.4211
158 S A -1.5415
159 Q A -2.4700
160 E A -2.8630
161 S A -1.5022
162 T A -1.0890
163 S A -1.3256
164 E A -2.7010
165 Q A -2.4802
166 E A -2.6016
167 I A -1.5401
168 A A -0.9617
169 P A -1.0890
170 D A -1.3559
171 S A -0.9026
172 S A -0.6029
173 V A 0.0653
174 N A -0.9730
175 G A -0.8825
176 Q A -0.8170
177 T A -0.8120
178 S A 0.0000
179 R A 0.0000
180 L A 0.0000
181 T A 0.1655
182 Y A 0.0000
183 K A -0.5256
184 A A -0.6948
185 I A 0.0000
186 L A -0.5544
187 L A 0.0000
188 E A -2.6548
189 K A -3.2386
190 G A -2.2150
191 E A -1.8110
192 T A -1.4643
193 L A 0.0000
194 T A -0.7182
195 I A 0.0000
196 T A -0.1706
197 A A 0.0000
198 Q A -0.4348
199 A A 0.0000
200 G A 0.0000
201 T A 0.0000
202 L A 0.0000
203 V A 0.0000
204 P A 0.0000
205 S A 0.0000
206 R A -1.6044
207 G A 0.0000
208 W A 0.0000
209 V A 0.0000
210 V A 0.0000
211 K A -2.6268
212 K A -2.3676
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 -0.935 1.6475 View CSV PDB
4.5 -1.0262 1.6045 View CSV PDB
5.0 -1.1396 1.5579 View CSV PDB
5.5 -1.2537 1.5109 View CSV PDB
6.0 -1.3441 1.4664 View CSV PDB
6.5 -1.3909 1.4267 View CSV PDB
7.0 -1.3906 1.3923 View CSV PDB
7.5 -1.3566 1.362 View CSV PDB
8.0 -1.3043 1.3358 View CSV PDB
8.5 -1.2406 1.317 View CSV PDB
9.0 -1.1663 1.3095 View CSV PDB