Project name: ALTO4 [mutate: YA243A]

Status: done

Started: 2024-04-29 16:37:23
Chain sequence(s) A: MGPLNSKNGGDQEDSASGRHTNMGPIHTGPTQDPESLPPMHPGEPPVEAHHPTARALPLGMGPSQRPRLQTPSPEDPIYLPNTMRNPPHPLDPVAERRPPIQEENPAHPMEPVYLEILPERMAPGRISSAMNHFPPLSLPRPLRSLRSPPPQEARPGSPRLPLPRRPRHLSLQMRNTDPPPSPPRRPLLHSQESENLGGPEALQALLVQQVLQALHQSQKRTEKLLFLLIFLLIFLIILAMLYIVIKQQI
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
Mutated residues YA243A
Energy difference between WT (input) and mutated protein (by FoldX) 0.698401 kcal/mol
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]       FoldX:    Building mutant model                                                       (00:01:19)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:21)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/f76e84b1f51e27/tmp/folded.pdb                 (00:01:21)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:55)
Show buried residues
Minimal score value
-4.3201
Maximal score value
5.9539
Average score
-0.4344
Total score value
-108.6032
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 0.9413
2 G A 0.1686
3 P A 0.1879
4 L A 0.7428
5 N A -1.0822
6 S A -1.6225
7 K A -2.8474
8 N A -2.5520
9 G A -2.1242
10 G A -2.2860
11 D A -3.1371
12 Q A -3.5260
13 E A -3.7801
14 D A -3.0634
15 S A -1.5979
16 A A -1.0245
17 S A -1.0098
18 G A -1.7302
19 R A -2.6230
20 H A -2.2214
21 T A -1.4064
22 N A -1.1308
23 M A 0.2470
24 G A -0.0155
25 P A 0.3472
26 I A 1.3504
27 H A -0.3131
28 T A -0.3547
29 G A -0.6961
30 P A -0.9202
31 T A -1.3073
32 Q A -2.2372
33 D A -3.0027
34 P A -2.2690
35 E A -2.0971
36 S A -0.7199
37 L A 0.8821
38 P A 0.2335
39 P A 0.1716
40 M A 0.4860
41 H A -1.1067
42 P A -1.1580
43 G A -1.7356
44 E A -2.1804
45 P A -1.2158
46 P A -0.5477
47 V A 0.2980
48 E A -1.4202
49 A A -1.1527
50 H A -1.7622
51 H A -1.8254
52 P A -1.2757
53 T A -1.1227
54 A A -0.8551
55 R A -1.4482
56 A A 0.0813
57 L A 1.3014
58 P A 1.0511
59 L A 1.7828
60 G A 0.8188
61 M A 0.7875
62 G A -0.2461
63 P A -1.0112
64 S A -1.4482
65 Q A -2.7621
66 R A -2.9744
67 P A -2.1330
68 R A -2.3328
69 L A -0.3407
70 Q A -1.1929
71 T A -0.7107
72 P A -0.8497
73 S A -1.4482
74 P A -1.8248
75 E A -2.7603
76 D A -2.1854
77 P A 0.0566
78 I A 2.2449
79 Y A 2.4830
80 L A 2.2822
81 P A 0.5706
82 N A -0.7928
83 T A -0.5621
84 M A -0.6492
85 R A -2.2116
86 N A -2.2804
87 P A -1.6644
88 P A -1.2962
89 H A -1.3103
90 P A -0.5823
91 L A 0.4643
92 D A -0.8627
93 P A -0.1751
94 V A 0.6503
95 A A -1.0958
96 E A -2.7698
97 R A -3.4977
98 R A -3.1171
99 P A -1.6823
100 P A -0.7001
101 I A 0.2486
102 Q A -1.8016
103 E A -3.0216
104 E A -3.4849
105 N A -2.9426
106 P A -1.5287
107 A A -1.0011
108 H A -1.1964
109 P A -0.7146
110 M A -0.0830
111 E A -0.9871
112 P A 0.5147
113 V A 2.1376
114 Y A 2.4126
115 L A 2.3647
116 E A 0.9815
117 I A 2.1508
118 L A 1.5646
119 P A -0.3794
120 E A -2.0386
121 R A -2.1020
122 M A -0.4262
123 A A -0.5848
124 P A -0.6313
125 G A -0.9263
126 R A -1.2538
127 I A 0.8266
128 S A 0.2327
129 S A 0.1714
130 A A 0.2876
131 M A 0.3477
132 N A -0.7646
133 H A -0.5259
134 F A 1.2986
135 P A 0.5245
136 P A 0.8885
137 L A 1.9806
138 S A 0.8154
139 L A 1.1945
140 P A -0.0623
141 R A -1.5391
142 P A -0.8439
143 L A 0.1075
144 R A -1.3420
145 S A -0.5176
146 L A 0.0885
147 R A -1.6376
148 S A -0.8960
149 P A -1.0347
150 P A -1.4333
151 P A -1.5578
152 Q A -2.5987
153 E A -3.0435
154 A A -2.2340
155 R A -2.8005
156 P A -1.6753
157 G A -1.5167
158 S A -1.2198
159 P A -1.0007
160 R A -1.1572
161 L A 0.7960
162 P A 0.3677
163 L A 0.6607
164 P A -0.8095
165 R A -2.8376
166 R A -3.3565
167 P A -2.6870
168 R A -2.8578
169 H A -1.2733
170 L A 0.7598
171 S A 0.7048
172 L A 1.1696
173 Q A -0.4769
174 M A -0.5049
175 R A -2.3817
176 N A -2.5908
177 T A -2.0724
178 D A -2.6350
179 P A -1.5356
180 P A -1.0776
181 P A -0.9167
182 S A -0.9375
183 P A -1.3629
184 P A -1.9452
185 R A -2.7860
186 R A -2.3013
187 P A -0.5641
188 L A 1.0138
189 L A 1.1853
190 H A -0.6185
191 S A -1.4149
192 Q A -2.8243
193 E A -3.3167
194 S A -2.4356
195 E A -2.9622
196 N A -2.3478
197 L A -0.2150
198 G A -0.5441
199 G A -0.7000
200 P A -0.8087
201 E A -1.3949
202 A A 0.3550
203 L A 1.4985
204 Q A 0.0809
205 A A 0.7759
206 L A 2.1175
207 L A 2.1556
208 V A 1.7365
209 Q A 0.3178
210 Q A -0.0942
211 V A 1.2123
212 L A 0.8365
213 Q A -1.0763
214 A A -0.6232
215 L A -0.3103
216 H A -2.0311
217 Q A -2.6419
218 S A -2.6499
219 Q A -3.6664
220 K A -4.3201
221 R A -3.7628
222 T A -2.3116
223 E A -2.4649
224 K A -1.3255
225 L A 1.6635
226 L A 3.1513
227 F A 4.0840
228 L A 4.6750
229 L A 5.3704
230 I A 5.8171
231 F A 5.9539
232 L A 5.6103
233 L A 5.6262
234 I A 5.4893
235 F A 5.3388
236 L A 5.2535
237 I A 4.7257
238 I A 5.1618
239 L A 4.2853
240 A A 3.6235
241 M A 3.8413
242 L A 3.8312
243 A A 2.4685 mutated: YA243A
244 I A 2.1874
245 V A 2.3525
246 I A 1.8194
247 K A -0.1906
248 Q A -0.6401
249 Q A -0.3899
250 I A 1.0238
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 0.4924 9.8239 View CSV PDB
4.5 0.4212 9.8239 View CSV PDB
5.0 0.3312 9.8239 View CSV PDB
5.5 0.2418 9.8239 View CSV PDB
6.0 0.1723 9.8239 View CSV PDB
6.5 0.1338 9.8239 View CSV PDB
7.0 0.1218 9.8239 View CSV PDB
7.5 0.1227 9.8239 View CSV PDB
8.0 0.1278 9.8239 View CSV PDB
8.5 0.1361 9.8239 View CSV PDB
9.0 0.1499 9.8239 View CSV PDB