Project name: c46bccaa84c88fb

Status: done

Started: 2025-05-04 15:17:34
Chain sequence(s) A: CYHTLPHLRYPAELPTLGFNYKDGIQPVMSSRQLELHYKKHHSAYVDKLNTLGKGCEGKTIEEIILATSGSTESKVMFNQAAQHFNHSFFWKCLSPGGKPMPKTLENAIAKQFGSVDDFTVSFQQAGVNNFGSGWTWLCVDPRTKELRIDNTSNAGCPLTSGLRPIFTADVWEHAYYKDFENRRADYLKELWQIVDWEFVCQMYEKATK
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                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c46bccaa84c88fb/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:19)
Show buried residues
Minimal score value
-3.6382
Maximal score value
1.1932
Average score
-0.9562
Total score value
-199.8357
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
22 C A 0.8080
23 Y A 0.4900
24 H A -0.0384
25 T A 0.0000
26 L A 0.0000
27 P A -0.8878
28 H A -1.4098
29 L A -1.3905
30 R A -2.4082
31 Y A 0.0000
32 P A -2.1785
33 A A 0.0000
34 E A -2.3228
35 L A -0.9641
36 P A -0.5646
37 T A -0.4255
38 L A -0.2765
39 G A -0.6273
40 F A -0.8980
41 N A -1.7766
42 Y A -2.0307
43 K A -3.3734
44 D A -3.4938
45 G A 0.0000
46 I A 0.0000
47 Q A -1.9775
48 P A -1.4213
49 V A 0.0000
50 M A 0.0000
51 S A -2.1834
52 S A -2.8815
53 R A -3.3972
54 Q A 0.0000
55 L A 0.0000
56 E A -3.4723
57 L A -2.1451
58 H A 0.0000
59 Y A 0.0000
60 K A -2.1970
61 K A -2.4113
62 H A -1.4556
63 H A 0.0000
64 S A -1.6651
65 A A -1.5166
66 Y A -1.2938
67 V A 0.0000
68 D A -2.6199
69 K A -1.6445
70 L A 0.0000
71 N A -2.0186
72 T A -1.1798
73 L A -0.4810
74 G A 0.0000
75 K A -2.1923
76 G A -1.7050
77 C A -1.8305
78 E A -2.3439
79 G A -1.7828
80 K A -2.0486
81 T A 0.0000
82 I A 0.0000
83 E A 0.0000
84 E A -0.3164
85 I A 0.0000
86 I A 0.0000
87 L A 1.0450
88 A A 0.4666
89 T A 0.0000
90 S A -0.2429
91 G A -0.9110
92 S A -1.2081
93 T A -1.4914
94 E A -2.1842
95 S A -1.3394
96 K A -1.7155
97 V A 0.1443
98 M A -0.0927
99 F A -0.1622
100 N A -0.4869
101 Q A -0.4398
102 A A 0.0000
103 A A 0.0000
104 Q A 0.0000
105 H A 0.0000
106 F A 0.0000
107 N A 0.0000
108 H A 0.0000
109 S A 0.0000
110 F A 0.0000
111 F A 0.0000
112 W A 0.0000
113 K A -1.2088
114 C A 0.0000
115 L A 0.0000
116 S A -0.9625
117 P A -1.4187
118 G A -1.3447
119 G A -1.4241
120 K A -1.6262
121 P A -1.4671
122 M A -1.4024
123 P A -1.9400
124 K A -2.3822
125 T A -1.6866
126 L A 0.0000
127 E A -2.3641
128 N A -2.2877
129 A A -1.8085
130 I A 0.0000
131 A A -2.0596
132 K A -2.4516
133 Q A -1.9772
134 F A -1.3900
135 G A -1.7158
136 S A -1.9756
137 V A -1.6446
138 D A -2.2086
139 D A -2.2571
140 F A 0.0000
141 T A -0.8818
142 V A -0.3407
143 S A -0.4251
144 F A 0.0000
145 Q A -0.8011
146 Q A -1.1381
147 A A -0.6869
148 G A 0.0000
149 V A -0.2580
150 N A -0.8372
151 N A 0.0000
152 F A 1.1932
153 G A -0.0253
154 S A -0.5183
155 G A 0.0000
156 W A 0.0000
157 T A 0.0000
158 W A 0.0000
159 L A 0.0000
160 C A 0.0000
161 V A 0.0000
162 D A 0.0000
163 P A -2.2585
164 R A -2.6702
165 T A -2.2816
166 K A -3.2678
167 E A -3.1058
168 L A 0.0000
169 R A -1.5064
170 I A -0.5850
171 D A -1.1382
172 N A -1.4074
173 T A -0.9408
174 S A -0.8541
175 N A -1.2500
176 A A 0.0000
177 G A -0.7689
178 C A 0.0000
179 P A 0.0000
180 L A 0.0195
181 T A -0.0296
182 S A -0.4532
183 G A -0.7961
184 L A 0.0000
185 R A -0.4402
186 P A 0.0000
187 I A 0.0000
188 F A 0.0000
189 T A 0.0000
190 A A 0.0000
191 D A 0.0000
192 V A 0.0000
193 W A -0.5124
194 E A -1.9971
195 H A -1.0638
196 A A 0.0000
197 Y A 0.0000
198 Y A -2.2271
199 K A -2.7351
200 D A -2.1840
201 F A 0.0000
202 E A -3.6382
203 N A -3.4732
204 R A -3.3418
205 R A -2.3310
206 A A -1.8711
207 D A -2.5094
208 Y A 0.0000
209 L A 0.0000
210 K A -2.2882
211 E A -2.1943
212 L A 0.0000
213 W A -1.0629
214 Q A -1.7462
215 I A 0.0000
216 V A 0.0000
217 D A 0.0000
218 W A 0.0000
219 E A -2.3555
220 F A -1.4297
221 V A 0.0000
222 C A 0.0000
223 Q A -1.9140
224 M A 0.0000
225 Y A -1.3280
226 E A -1.6551
227 K A -1.5946
228 A A 0.0000
229 T A -2.1219
230 K A -2.2361
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 -0.8993 3.7214 View CSV PDB
4.5 -0.9589 3.7214 View CSV PDB
5.0 -1.0342 3.7214 View CSV PDB
5.5 -1.108 3.7214 View CSV PDB
6.0 -1.1612 3.7214 View CSV PDB
6.5 -1.1789 3.7214 View CSV PDB
7.0 -1.1601 3.7214 View CSV PDB
7.5 -1.1168 3.7214 View CSV PDB
8.0 -1.061 3.7214 View CSV PDB
8.5 -0.9979 3.7214 View CSV PDB
9.0 -0.9281 3.7214 View CSV PDB