Project name: 6faa98d2666c9a [mutate: LQ202A, VT203A, FY173A, LQ175A, IT220A]

Status: done

Started: 2026-08-16 13:52:08
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
Mutated residues LQ175A,IT220A,FY173A,VT203A,LQ202A
Energy difference between WT (input) and mutated protein (by FoldX) 0.51692 kcal/mol
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.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       FoldX:    Building mutant model                                                       (00:02:23)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:50)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/46d41fe88c64f63/tmp/folded.pdb                (00:02:50)
[INFO]       Main:     Simulation completed successfully.                                          (00:06:33)
Show buried residues
Minimal score value
-3.0787
Maximal score value
1.535
Average score
-0.5341
Total score value
-131.3872
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 -1.7309
4 G A -1.3708
5 P A -0.6225
6 L A 0.1331
7 R A -0.3364
8 P A -0.1519
9 L A -0.1786
10 C A -0.1301
11 R A -0.8206
12 P A -0.4500
13 I A -0.2947
14 N A -0.9767
15 A A -0.3258
16 T A -0.2510
17 L A 0.0000
18 A A 0.1451
19 A A 0.0000
20 E A -0.9134
21 K A -1.5708
22 E A -2.3268
23 A A -1.2089
24 C A 0.0000
25 P A -0.3698
26 I A 0.3637
27 C A 0.1245
28 I A 0.4455
29 T A 0.2510
30 F A 0.2814
31 T A -0.3315
32 T A 0.0000
33 S A -0.3631
34 I A 0.0000
35 C A 0.0000
36 A A 0.0000
37 G A 0.0000
38 Y A 0.1880
39 C A 0.0000
40 P A -0.2414
41 S A 0.0000
42 M A -0.3116
43 V A -0.0461
44 R A -0.5030
45 V A 0.0000
46 M A -0.5577
47 P A -0.3962
48 A A -0.1833
49 A A 0.0579
50 L A 0.3987
51 P A -0.0031
52 A A 0.1167
53 I A 0.2064
54 P A -0.0968
55 Q A 0.0000
56 P A -0.3722
57 V A 0.0000
58 C A 0.0000
59 T A 0.0000
60 Y A 0.0000
61 R A -2.5681
62 E A -2.5799
63 L A -0.9006
64 R A -0.8110
65 F A 1.0873
66 A A 0.6073
67 S A 0.1641
68 I A -0.3138
69 R A -1.7666
70 L A 0.0000
71 P A -0.4602
72 G A -0.5103
73 C A -0.9213
74 P A -0.6142
75 P A -0.7274
76 G A -0.8581
77 V A -0.8210
78 D A -1.8795
79 P A -1.3615
80 M A -0.6883
81 V A -0.3806
82 S A 0.2266
83 F A 0.0000
84 P A 0.0000
85 V A 0.0000
86 A A 0.0000
87 L A -0.4411
88 S A -1.2090
89 C A -1.1485
90 H A -0.9841
91 C A -0.2127
92 G A 0.0000
93 P A -0.2584
94 C A 0.0000
95 Q A -0.5621
96 I A -0.0144
97 K A -1.4582
98 T A -1.0852
99 T A 0.0000
100 D A -0.6017
101 C A 0.1031
102 G A 0.5557
103 V A 1.5350
104 F A 0.6795
105 R A -1.0024
106 D A -2.2049
107 Q A -1.9150
108 P A -1.0683
109 L A -0.4003
110 A A 0.0317
111 C A 0.0741
112 A A -0.2913
113 P A -0.7785
114 Q A -1.2411
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 -0.4565
149 T A -0.0113
150 S A 0.1705
151 F A 0.8788
152 P A -0.6932
153 D A -1.9499
154 G A -1.6712
155 E A -1.8098
156 F A 0.0987
157 T A -0.2027
158 T A -0.5205
159 Q A -1.2312
160 D A -1.2604
161 C A 0.0000
162 P A -1.3458
163 E A -1.6873
164 C A -1.3691
165 K A -2.2717
166 L A -1.4558
167 R A -1.9719
168 E A -2.2504
169 N A -1.2242
170 K A -1.2796
171 Y A 0.5674
172 F A 0.8919
173 Y A 0.6134 mutated: FY173A
174 K A -0.4316
175 Q A -1.2764 mutated: LQ175A
176 G A -0.7608
177 V A 0.2633
178 P A -0.4547
179 I A 0.0000
180 Y A -0.6215
181 Q A 0.0000
182 C A 0.0000
183 K A -1.6014
184 G A 0.0000
185 C A 0.0000
186 C A 0.0000
187 F A 0.7600
188 S A 0.0000
189 R A -0.1157
190 A A 0.0000
191 Y A 0.0000
192 P A 0.0000
193 T A 0.0000
194 P A -0.9471
195 A A -1.5502
196 R A -1.8919
197 S A -1.3317
198 R A -1.9233
199 K A -2.6046
200 T A -1.4459
201 M A -1.3917
202 Q A -1.5947 mutated: LQ202A
203 T A -1.2992 mutated: VT203A
204 P A -1.5476
205 K A -1.3542
206 N A -1.2718
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 0.9612
213 C A 0.0000
214 C A 0.0000
215 V A 0.0000
216 A A -0.8545
217 K A -1.5239
218 A A -0.5339
219 F A 0.1919
220 T A -0.3821 mutated: IT220A
221 R A -1.9425
222 V A -1.1505
223 T A -1.1888
224 V A 0.0000
225 M A 0.2981
226 G A -0.6523
227 N A -1.3550
228 I A -0.6144
229 K A -2.0842
230 L A 0.0000
231 E A -0.9390
232 N A 0.0000
233 H A 0.0000
234 T A -0.4336
235 Q A -1.3029
236 C A -1.1069
237 Y A -0.2683
238 C A 0.3092
239 S A 0.6299
240 T A 0.8238
241 C A 0.0000
242 Y A 0.7929
243 H A -0.0760
244 H A 0.0000
245 K A -0.6619
246 I A 0.9262
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 -0.1839 4.0929 View CSV PDB
4.5 -0.2216 4.0011 View CSV PDB
5.0 -0.2644 3.9019 View CSV PDB
5.5 -0.3017 3.8067 View CSV PDB
6.0 -0.3214 3.7248 View CSV PDB
6.5 -0.3143 3.6589 View CSV PDB
7.0 -0.2832 3.6043 View CSV PDB
7.5 -0.2381 3.7497 View CSV PDB
8.0 -0.186 3.8923 View CSV PDB
8.5 -0.1287 4.0314 View CSV PDB
9.0 -0.0659 4.1677 View CSV PDB