Project name: 6faa98d2666c9a

Status: done

Started: 2026-08-16 13:20:50
Chain sequence(s) A: MSRGPLRPLCRPINATLAAEKEACPICITFTTSICAGYCPSMVRVMPAALPAIPQPVCTYRELRFASIRLPGCPPGVDPMVSFPVALSCHCGPCQIKTTDCGVFRDQPLACAPQASSSSKDPPSQPLTSTSTPTPGASRRSSHPLPIKTSFPDGEFTTQDCPECKLRENKYFFKLGVPIYQCKGCCFSRAYPTPARSRKTMLVPKNITSESTCCVAKAFIRVTVMGNIKLENHTQCYCSTCYHHKI
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 partially or entirely disordered. Average 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                                          (00:05:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/6faa98d2666c9a/tmp/folded.pdb                 (00:05:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:09:22)
Show buried residues
Minimal score value
-3.0787
Maximal score value
2.0394
Average score
-0.3972
Total score value
-97.7165
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 M A 0.4037
2 S A -0.7488
3 R A -1.6928
4 G A -1.2515
5 P A -0.4550
6 L A 0.4208
7 R A -0.1232
8 P A -0.0620
9 L A -0.1341
10 C A -0.1225
11 R A -0.8120
12 P A -0.4281
13 I A -0.3103
14 N A -0.9731
15 A A -0.3370
16 T A -0.2470
17 L A 0.0000
18 A A 0.1459
19 A A 0.0000
20 E A -0.9231
21 K A -1.5749
22 E A -2.3275
23 A A -1.2075
24 C A 0.0000
25 P A -0.3776
26 I A 0.3460
27 C A 0.1156
28 I A 0.4398
29 T A 0.2512
30 F A 0.2819
31 T A -0.3298
32 T A 0.0000
33 S A -0.2989
34 I A 0.0000
35 C A 0.0000
36 A A 0.0000
37 G A 0.0000
38 Y A 0.2741
39 C A 0.0000
40 P A -0.1883
41 S A 0.0000
42 M A -0.3165
43 V A -0.0507
44 R A -0.5155
45 V A 0.0000
46 M A -0.5851
47 P A -0.4050
48 A A -0.2030
49 A A 0.0309
50 L A 0.3772
51 P A -0.0135
52 A A 0.1086
53 I A 0.2066
54 P A -0.0864
55 Q A 0.0000
56 P A -0.3637
57 V A 0.0000
58 C A 0.0000
59 T A 0.0000
60 Y A 0.0000
61 R A -2.5586
62 E A -2.5347
63 L A -0.8016
64 R A -0.7338
65 F A 1.1452
66 A A 0.6488
67 S A 0.1727
68 I A -0.3236
69 R A -1.7781
70 L A 0.0000
71 P A -0.4696
72 G A -0.5129
73 C A -0.9206
74 P A -0.6131
75 P A -0.7260
76 G A -0.8557
77 V A -0.8187
78 D A -1.8841
79 P A -1.3715
80 M A -0.7155
81 V A -0.3935
82 S A 0.2461
83 F A 0.0000
84 P A 0.0000
85 V A 0.0676
86 A A 0.0000
87 L A -0.3788
88 S A -1.1763
89 C A -1.1434
90 H A -0.9870
91 C A -0.2132
92 G A 0.0000
93 P A -0.2336
94 C A 0.0000
95 Q A -0.4968
96 I A 0.0888
97 K A -1.1681
98 T A -0.8371
99 T A 0.0000
100 D A -0.3693
101 C A 0.0000
102 G A 0.5456
103 V A 1.5515
104 F A 0.6531
105 R A -1.0438
106 D A -2.2316
107 Q A -1.9459
108 P A -1.0811
109 L A -0.4045
110 A A 0.0316
111 C A 0.0727
112 A A -0.2906
113 P A -0.7784
114 Q A -1.2428
115 A A -0.7849
116 S A -0.7761
117 S A -0.9056
118 S A -1.1890
119 S A -1.7437
120 K A -2.8777
121 D A -2.9128
122 P A -1.9159
123 P A -1.4191
124 S A -1.2341
125 Q A -1.1439
126 P A -0.2233
127 L A 1.0400
128 T A 0.4231
129 S A 0.0060
130 T A -0.3105
131 S A -0.3803
132 T A -0.3468
133 P A -0.4282
134 T A -0.4422
135 P A -0.5577
136 G A -0.6168
137 A A -0.9252
138 S A -1.7103
139 R A -2.9269
140 R A -3.0787
141 S A -2.0782
142 S A -1.4213
143 H A -1.1323
144 P A 0.1571
145 L A 1.3069
146 P A 0.8037
147 I A 1.3735
148 K A -0.4707
149 T A -0.0415
150 S A 0.1136
151 F A 0.7606
152 P A -0.7497
153 D A -1.9784
154 G A -1.6835
155 E A -1.8059
156 F A 0.1077
157 T A -0.1959
158 T A -0.4726
159 Q A -1.1882
160 D A -1.1184
161 C A 0.0000
162 P A -1.1069
163 E A -1.2101
164 C A -1.1488
165 K A -2.0709
166 L A -1.2241
167 R A -1.9702
168 E A -2.1699
169 N A -1.1003
170 K A -1.1523
171 Y A 0.7383
172 F A 1.1930
173 F A 1.9231
174 K A 1.2557
175 L A 1.6221
176 G A 0.6071
177 V A 1.0811
178 P A 0.1633
179 I A 0.0000
180 Y A -0.5509
181 Q A 0.0000
182 C A 0.0000
183 K A -1.5094
184 G A 0.0000
185 C A 0.0000
186 C A 0.0000
187 F A 0.7576
188 S A 0.0000
189 R A -0.1299
190 A A 0.0000
191 Y A 0.0000
192 P A 0.0000
193 T A 0.0000
194 P A -0.9388
195 A A -1.5432
196 R A -1.8887
197 S A 0.0000
198 R A -1.2466
199 K A -1.9216
200 T A -0.5538
201 M A 0.5644
202 L A 2.0394
203 V A 1.8679
204 P A 0.0707
205 K A -0.5463
206 N A -1.2286
207 I A 0.0000
208 T A 0.0000
209 S A 0.0000
210 E A 0.0000
211 S A 0.0000
212 T A 0.9647
213 C A 0.0000
214 C A 0.0000
215 V A 0.0000
216 A A -0.8552
217 K A -1.5504
218 A A -0.1908
219 F A 1.0242
220 I A 1.5299
221 R A -1.0364
222 V A -0.7367
223 T A -1.2359
224 V A 0.0000
225 M A 0.6490
226 G A -0.6842
227 N A -1.4196
228 I A -0.7442
229 K A -2.1585
230 L A 0.0000
231 E A -0.4022
232 N A 0.0000
233 H A 0.0000
234 T A -0.0087
235 Q A -1.2782
236 C A -1.0367
237 Y A -0.2038
238 C A 0.3489
239 S A 0.6313
240 T A 0.8300
241 C A 0.0000
242 Y A 0.8008
243 H A -0.0658
244 H A 0.0000
245 K A -0.5771
246 I A 0.9831
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 partially or entirely disordered. Average score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.0233 4.0786 View CSV PDB
4.5 -0.0605 4.0414 View CSV PDB
5.0 -0.1018 3.9971 View CSV PDB
5.5 -0.1372 3.9661 View CSV PDB
6.0 -0.1547 3.9805 View CSV PDB
6.5 -0.1463 4.0725 View CSV PDB
7.0 -0.1154 4.2422 View CSV PDB
7.5 -0.0713 4.459 View CSV PDB
8.0 -0.0205 4.6955 View CSV PDB
8.5 0.0359 4.9386 View CSV PDB
9.0 0.098 5.1818 View CSV PDB