Project name: b7b110ad9b17221

Status: done

Started: 2025-02-22 15:07:10
Chain sequence(s) A: MARSNVPKFGNWEAEENVPYTAYFDKARKTRAPGSKIMNPNDPEYNSDSQSQAPPHPPSSRTKPEQVDTVRRSREHMRSREESELKQFGDAGGSSNEAANKRQGRASQNNSYDNKSPLHKNSYDGTGKSRPKPTNLRADESPEKVTVVPKFGDWDENNPSSADGYTHIFNKVREERSSGANVSGSSRTPTHQSSRNPNNTSSCCCFGFGGK
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 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                                          (00:02:03)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b7b110ad9b17221/tmp/folded.pdb                (00:02:03)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:44)
Show buried residues
Minimal score value
-4.1941
Maximal score value
2.6396
Average score
-1.4701
Total score value
-310.189
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 0.5845
2 A A -0.5386
3 R A -1.7409
4 S A -1.2428
5 N A -1.2565
6 V A 0.6183
7 P A -0.2365
8 K A -0.9846
9 F A 0.8423
10 G A -0.6897
11 N A -1.9522
12 W A -1.3282
13 E A -2.9284
14 A A -2.5184
15 E A -3.4217
16 E A -3.3955
17 N A -2.4092
18 V A -0.7867
19 P A 0.3744
20 Y A 1.5956
21 T A 0.8575
22 A A 0.2987
23 Y A 0.7977
24 F A 0.5669
25 D A -1.5849
26 K A -2.6585
27 A A -2.0827
28 R A -3.0375
29 K A -3.5151
30 T A -2.5269
31 R A -2.5925
32 A A -1.5752
33 P A -1.4774
34 G A -0.9875
35 S A -1.0313
36 K A -0.9583
37 I A 0.7301
38 M A 0.1405
39 N A -1.1818
40 P A -1.3797
41 N A -2.1185
42 D A -2.0274
43 P A -2.4609
44 E A -2.9728
45 Y A -2.2367
46 N A -2.9357
47 S A -2.7419
48 D A -3.2654
49 S A -2.5302
50 Q A -2.5133
51 S A -2.1388
52 Q A -2.1710
53 A A -1.1502
54 P A -0.9847
55 P A -1.1496
56 H A -1.3987
57 P A -1.0463
58 P A -1.0549
59 S A -1.1451
60 S A -1.3405
61 R A -2.4565
62 T A -2.1914
63 K A -2.6673
64 P A -2.2882
65 E A -2.5551
66 Q A -1.5543
67 V A -0.1862
68 D A -0.8356
69 T A -0.1569
70 V A 0.0610
71 R A -2.2755
72 R A -3.0126
73 S A -2.9121
74 R A -3.5396
75 E A -3.0571
76 H A -2.2769
77 M A -1.0557
78 R A -2.0791
79 S A -2.1583
80 R A -3.6327
81 E A -3.9099
82 E A -3.4800
83 S A -2.2542
84 E A -2.4726
85 L A -0.5029
86 K A -1.4970
87 Q A -1.0458
88 F A 0.4808
89 G A -0.7618
90 D A -1.7109
91 A A -1.2921
92 G A -1.1005
93 G A -0.8315
94 S A -0.9337
95 S A -1.4725
96 N A -2.2894
97 E A -2.4444
98 A A -1.5885
99 A A -1.7387
100 N A -2.4853
101 K A -3.4694
102 R A -3.6805
103 Q A -3.1340
104 G A -2.3943
105 R A -2.3838
106 A A -1.4925
107 S A -1.4177
108 Q A -2.1747
109 N A -2.4490
110 N A -1.9768
111 S A -0.9196
112 Y A -0.4601
113 D A -2.0586
114 N A -2.7707
115 K A -2.8580
116 S A -1.2362
117 P A -0.2272
118 L A 0.5011
119 H A -1.4310
120 K A -2.4818
121 N A -2.1267
122 S A -1.0560
123 Y A -0.0271
124 D A -1.4908
125 G A -1.3994
126 T A -1.3424
127 G A -1.9121
128 K A -2.5042
129 S A -2.3789
130 R A -2.9506
131 P A -2.0853
132 K A -2.6245
133 P A -1.5202
134 T A -0.9891
135 N A -1.2635
136 L A -0.1289
137 R A -1.6069
138 A A -1.9271
139 D A -3.1020
140 E A -3.1138
141 S A -2.4158
142 P A -1.9307
143 E A -2.6982
144 K A -1.5909
145 V A 1.0728
146 T A 0.9694
147 V A 2.3108
148 V A 2.0200
149 P A 0.3950
150 K A -0.8414
151 F A 0.4585
152 G A -1.0256
153 D A -2.0430
154 W A -1.2773
155 D A -2.9792
156 E A -3.3833
157 N A -2.8434
158 N A -2.2525
159 P A -1.7594
160 S A -1.5428
161 S A -1.5660
162 A A -0.8852
163 D A -1.8062
164 G A -0.8530
165 Y A 0.7445
166 T A -0.0006
167 H A -0.6310
168 I A 0.6928
169 F A 0.9927
170 N A -1.3761
171 K A -2.3006
172 V A -1.8787
173 R A -3.6093
174 E A -4.0795
175 E A -4.1082
176 R A -4.1941
177 S A -2.9788
178 S A -2.5492
179 G A -1.6376
180 A A -0.9712
181 N A -0.8088
182 V A 0.5988
183 S A 0.0239
184 G A -0.6452
185 S A -0.8993
186 S A -1.4245
187 R A -2.1784
188 T A -1.3484
189 P A -1.2966
190 T A -1.3711
191 H A -1.7752
192 Q A -2.1706
193 S A -1.8440
194 S A -2.0792
195 R A -3.0206
196 N A -2.8917
197 P A -2.2857
198 N A -2.6196
199 N A -2.2368
200 T A -1.1774
201 S A -0.4727
202 S A 0.0719
203 C A 1.0971
204 C A 1.7665
205 C A 2.3176
206 F A 2.6396
207 G A 1.5500
208 F A 1.7087
209 G A 0.0384
210 G A -1.0591
211 K A -1.8237
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 -1.1432 6.4252 View CSV PDB
4.5 -1.2425 6.4252 View CSV PDB
5.0 -1.3633 6.4252 View CSV PDB
5.5 -1.4787 6.4252 View CSV PDB
6.0 -1.5637 6.4252 View CSV PDB
6.5 -1.6055 6.4252 View CSV PDB
7.0 -1.6074 6.4252 View CSV PDB
7.5 -1.5835 6.4252 View CSV PDB
8.0 -1.5459 6.4252 View CSV PDB
8.5 -1.4981 6.4252 View CSV PDB
9.0 -1.4393 6.4252 View CSV PDB