Project name: f1a72825af8fed6

Status: done

Started: 2025-07-21 14:09:06
Chain sequence(s) A: MALPPSPLAMEYVNDFDLMKFEVKREPSEGRPGPPTASLGSTPYSSVPPSPTFSEPGMVGATEGTRPGLEELYWLATLQQQLGAGEALGLSPEEAMELLQGQGPVPVDGPHGYYPGSPEETGAQHVQLAERFSDAALVSMSVRELNRQLRGCGRDEALRLKQRRRTLKNRGYAQACRSKRLQQRRGLEAERARLAAQLDALRAEVARLARERDLYKARCDRLTSSGPGSGDPSHLFL
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average 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                                          (00:02:30)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f1a72825af8fed6/tmp/folded.pdb                (00:02:30)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:19)
Show buried residues
Minimal score value
-4.072
Maximal score value
3.1692
Average score
-0.9922
Total score value
-235.1619
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 1.4211
2 A A 1.2195
3 L A 1.6126
4 P A 0.4071
5 P A 0.0634
6 S A 0.3236
7 P A 0.4967
8 L A 1.4362
9 A A 0.8215
10 M A 1.2431
11 E A -0.1841
12 Y A 1.0389
13 V A 1.3150
14 N A -0.7718
15 D A -0.8824
16 F A 1.0998
17 D A 0.0387
18 L A 1.7127
19 M A 1.1358
20 K A -0.1372
21 F A 0.9734
22 E A -1.0244
23 V A -0.3117
24 K A -2.4496
25 R A -3.3837
26 E A -3.2872
27 P A -2.2998
28 S A -2.1481
29 E A -2.7891
30 G A -2.3729
31 R A -2.7392
32 P A -1.6044
33 G A -1.1701
34 P A -0.8640
35 P A -0.5117
36 T A -0.2623
37 A A 0.2230
38 S A 0.4474
39 L A 1.1815
40 G A 0.1146
41 S A -0.1571
42 T A -0.1471
43 P A 0.2498
44 Y A 1.2232
45 S A 0.7295
46 S A 0.7607
47 V A 1.5384
48 P A 0.3152
49 P A -0.1330
50 S A -0.0214
51 P A 0.0092
52 T A 0.3593
53 F A 1.1949
54 S A -0.3463
55 E A -1.5508
56 P A -0.5994
57 G A -0.2660
58 M A 1.2750
59 V A 1.9166
60 G A 0.3882
61 A A -0.2796
62 T A -1.1695
63 E A -2.4200
64 G A -1.9311
65 T A -1.7324
66 R A -2.2306
67 P A -1.0472
68 G A -0.5768
69 L A 0.6766
70 E A -0.6568
71 E A -0.5658
72 L A 1.0065
73 Y A 1.6639
74 W A 1.4456
75 L A 1.2795
76 A A 0.5248
77 T A 0.4201
78 L A 0.7543
79 Q A -0.7396
80 Q A -1.4695
81 Q A -1.2151
82 L A 0.0396
83 G A -1.0628
84 A A -1.2065
85 G A -1.0827
86 E A -1.6356
87 A A -0.0291
88 L A 1.0709
89 G A 0.2057
90 L A 0.2824
91 S A -0.8655
92 P A -1.4079
93 E A -2.2099
94 E A -1.8844
95 A A -0.5725
96 M A -0.5358
97 E A -1.8232
98 L A 0.3798
99 L A 0.5370
100 Q A -1.2181
101 G A -1.2157
102 Q A -1.2652
103 G A -0.9572
104 P A 0.1957
105 V A 1.4714
106 P A 0.7811
107 V A 1.1260
108 D A -1.0740
109 G A -1.0729
110 P A -1.0131
111 H A -1.1844
112 G A -0.0974
113 Y A 1.3534
114 Y A 1.4330
115 P A 0.3545
116 G A -0.4324
117 S A -1.3503
118 P A -1.9233
119 E A -3.0433
120 E A -3.1430
121 T A -1.8400
122 G A -1.6328
123 A A -1.1873
124 Q A -1.1419
125 H A -1.3513
126 V A -0.0313
127 Q A -1.6495
128 L A -1.7430
129 A A -1.6309
130 E A -2.8434
131 R A -2.7717
132 F A 0.0000
133 S A -1.4954
134 D A -1.7951
135 A A -0.5620
136 A A -0.5628
137 L A 0.0000
138 V A -0.5282
139 S A -0.2425
140 M A -0.4508
141 S A -0.7450
142 V A -0.2916
143 R A -2.7452
144 E A -3.1033
145 L A 0.0000
146 N A -3.3315
147 R A -4.0719
148 Q A -3.2435
149 L A -2.8449
150 R A -3.0124
151 G A -1.8504
152 C A -1.4695
153 G A -1.9328
154 R A -2.5808
155 D A -2.5226
156 E A -2.2832
157 A A -2.1041
158 L A -1.1132
159 R A -2.7239
160 L A 0.0000
161 K A -2.6570
162 Q A -2.8658
163 R A -2.3716
164 R A -2.6790
165 R A -3.5147
166 T A -2.2249
167 L A -2.0497
168 K A -2.1951
169 N A -2.0756
170 R A -2.5530
171 G A -1.6283
172 Y A -0.3150
173 A A -1.4247
174 Q A -2.4579
175 A A -1.5129
176 C A -1.7623
177 R A -3.0241
178 S A -2.6041
179 K A -3.9003
180 R A -4.0720
181 L A -2.2996
182 Q A -3.5504
183 Q A -3.8139
184 R A -3.5876
185 R A -3.6417
186 G A -2.7931
187 L A -2.4504
188 E A -2.8975
189 A A -2.6047
190 E A -3.3049
191 R A -3.0493
192 A A -1.9378
193 R A -2.4300
194 L A -0.8678
195 A A -0.9210
196 A A -1.3442
197 Q A -1.1596
198 L A -0.6060
199 D A -1.6736
200 A A -0.6698
201 L A -0.1250
202 R A -1.4902
203 A A -0.8933
204 E A -0.5450
205 V A 0.5815
206 A A -0.6832
207 R A -1.6235
208 L A -0.6959
209 A A -1.2472
210 R A -2.7350
211 E A -2.0935
212 R A -2.9955
213 D A -2.5782
214 L A -0.8560
215 Y A -1.4118
216 K A -3.0603
217 A A -2.2027
218 R A -2.4569
219 C A -1.4642
220 D A -2.7097
221 R A -2.6833
222 L A -0.3911
223 T A -0.9222
224 S A -1.1276
225 S A -0.8677
226 G A -0.7885
227 P A -0.9506
228 G A -1.2543
229 S A -1.2994
230 G A -1.7198
231 D A -2.4896
232 P A -1.3195
233 S A -0.7862
234 H A -0.0476
235 L A 2.2750
236 F A 3.1692
237 L A 2.7151
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 -0.6161 5.1513 View CSV PDB
4.5 -0.7253 5.1532 View CSV PDB
5.0 -0.8618 5.1591 View CSV PDB
5.5 -1.0027 5.1753 View CSV PDB
6.0 -1.1255 5.2121 View CSV PDB
6.5 -1.2135 5.2709 View CSV PDB
7.0 -1.2639 5.3312 View CSV PDB
7.5 -1.2881 5.3705 View CSV PDB
8.0 -1.2979 5.3883 View CSV PDB
8.5 -1.297 5.3947 View CSV PDB
9.0 -1.2844 5.3969 View CSV PDB