Project name: Der-p1

Status: done

Started: 2026-08-06 22:17:04
Chain sequence(s) A: TNACSINGNAPAEIDLRQMRTVTPIRMQGGCGSWAFSGVAATESAYLAYRQQSLDLAEQELVDCASQHGCHGDTIPRGIEYIQHNGVVQESYYRYVAREQSCRRPNAQRFGISNYCQIYPPNANKIREALAQTHSAIAVIIGIKDLDAFRHYDGRTIIQRDNGYQPNYHAVNIVGYSNAQGVDYWIVRNSWDTNWGDNGYGYFAANIDLMMIEEYPYVVIL
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.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:52)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/4ac2a4c03a3743a/tmp/folded.pdb                (00:01:52)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-2.9175
Maximal score value
0.6592
Average score
-0.8159
Total score value
-180.3214
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 T A -0.7795
2 N A -1.2872
3 A A -0.2571
4 C A -0.2643
5 S A -0.4396
6 I A -1.0208
7 N A -1.9799
8 G A -2.2503
9 N A -2.2579
10 A A -1.9138
11 P A -1.1911
12 A A -1.2766
13 E A -2.2440
14 I A 0.0000
15 D A -1.2987
16 L A 0.0000
17 R A -1.5178
18 Q A -1.7975
19 M A -1.1803
20 R A -2.3013
21 T A 0.0000
22 V A 0.0000
23 T A 0.0000
24 P A -0.4975
25 I A -0.2883
26 R A -0.1606
27 M A 0.0425
28 Q A -0.3452
29 G A -0.6359
30 G A -0.9469
31 C A 0.0000
32 G A -1.0733
33 S A 0.0000
35 W A 0.0000
36 A A 0.0000
37 F A 0.0000
38 S A 0.0000
39 G A 0.0000
40 V A 0.0000
41 A A 0.0000
42 A A 0.0000
43 T A 0.0000
44 E A 0.0000
45 S A 0.0000
46 A A 0.0000
47 Y A -0.7122
48 L A -1.4650
49 A A -0.9218
50 Y A -0.6306
51 R A -2.3560
52 Q A -2.6139
53 Q A -2.2185
54 S A -1.4811
55 L A 0.0000
56 D A -1.5316
57 L A 0.0000
58 A A 0.0000
59 E A 0.0000
60 Q A 0.0000
61 E A 0.0000
62 L A 0.0000
63 V A 0.0000
64 D A -1.3914
65 C A -0.8256
66 A A -0.5417
67 S A -1.1992
68 Q A -1.8056
69 H A -2.0768
70 G A 0.0000
71 C A -1.9093
72 H A -1.9229
73 G A -0.9916
74 D A -0.9812
75 T A -0.4653
76 I A 0.0000
77 P A -0.6592
78 R A -0.9388
79 G A 0.0000
80 I A 0.0000
81 E A -1.5265
82 Y A -0.9503
83 I A 0.0000
84 Q A -1.3151
85 H A -1.7066
86 N A -1.2106
87 G A 0.0000
88 V A 0.0000
89 V A 0.0000
90 Q A -1.1870
91 E A -1.3921
92 S A -0.9269
93 Y A -0.7549
94 Y A 0.0000
95 R A -1.7805
96 Y A -1.0183
97 V A -1.0153
98 A A -1.3913
99 R A -2.7840
100 E A -2.7214
101 Q A -1.9670
102 S A -1.1745
103 C A -1.1510
104 R A -2.6138
105 R A -2.7844
106 P A -2.0257
107 N A -2.0513
108 A A -1.4221
109 Q A -1.3976
110 R A -1.2279
111 F A -0.3361
112 G A -0.5884
113 I A 0.0000
114 S A -0.6918
115 N A -1.3397
116 Y A 0.0000
117 C A 0.0000
118 Q A -0.0986
119 I A 0.0000
120 Y A 0.6592
121 P A 0.1807
122 P A -0.6917
123 N A -1.6084
124 A A -1.7095
125 N A -2.2644
126 K A -1.7975
127 I A 0.0000
128 R A -1.7426
129 E A -2.2340
130 A A 0.0000
131 L A 0.0000
132 A A -1.7271
133 Q A -1.9779
134 T A 0.0000
135 H A -0.7599
136 S A 0.0000
137 A A 0.0000
138 I A 0.0000
139 A A 0.0000
140 V A 0.0000
141 I A 0.5799
142 I A 0.0000
143 G A 0.0000
144 I A 0.0000
145 K A -1.7077
146 D A -2.1926
147 L A -1.7827
148 D A -2.6086
149 A A -2.2620
150 F A 0.0000
151 R A -2.9175
152 H A -2.6698
153 Y A 0.0000
154 D A -2.8242
155 G A -2.2009
156 R A -2.3057
157 T A -1.2049
158 I A -0.8459
159 I A -0.9291
160 Q A -1.4914
161 R A -2.8590
162 D A -2.0961
163 N A -2.1789
164 G A -1.2958
165 Y A -0.0950
166 Q A -1.1102
167 P A -0.7866
168 N A -0.4029
169 Y A 0.6592
170 H A 0.2512
171 A A 0.2734
172 V A 0.0000
173 N A 0.0000
174 I A 0.0000
175 V A 0.0000
176 G A 0.0000
177 Y A 0.0000
178 S A -1.5082
179 N A -2.0274
180 A A -1.3010
181 Q A -1.6528
182 G A -1.3453
183 V A -1.2731
184 D A -1.8604
185 Y A -0.8934
186 W A 0.0000
187 I A 0.0000
188 V A 0.0000
189 R A 0.0000
190 N A 0.0000
191 S A 0.0000
192 W A 0.0000
193 D A -1.3189
194 T A -1.6832
195 N A -2.2965
196 W A 0.0000
197 G A -2.4440
198 D A -2.2379
199 N A -2.2821
200 G A 0.0000
201 Y A 0.0000
202 G A 0.0000
203 Y A -0.4372
204 F A 0.0000
205 A A 0.0000
206 A A 0.0000
207 N A -1.2518
208 I A 0.3124
209 D A -1.3246
210 L A 0.0000
211 M A 0.0000
212 M A -0.0997
213 I A 0.0000
214 E A 0.0000
215 E A -0.6597
216 Y A 0.3593
217 P A 0.0000
218 Y A 0.0000
219 V A 0.0000
220 V A 0.0000
221 I A 0.4956
222 L A 0.4383
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 -0.7115 2.9236 View CSV PDB
4.5 -0.7493 2.9078 View CSV PDB
5.0 -0.7949 2.8846 View CSV PDB
5.5 -0.8411 2.8587 View CSV PDB
6.0 -0.8823 2.8357 View CSV PDB
6.5 -0.9159 2.822 View CSV PDB
7.0 -0.943 2.8212 View CSV PDB
7.5 -0.9673 2.8308 View CSV PDB
8.0 -0.9904 2.8454 View CSV PDB
8.5 -1.0109 2.8613 View CSV PDB
9.0 -1.026 2.8755 View CSV PDB