Project name: e3502ffeb5b66b4 [mutate: FT65A, VT103A, LS127A, LT145A, FS172A, LS202A, IT220A]

Status: done

Started: 2026-08-15 15:18:05
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 VT103A,FT65A,IT220A,FS172A,LT145A,LS127A,LS202A
Energy difference between WT (input) and mutated protein (by FoldX) 6.97678 kcal/mol

CAUTION: Your mutation/s can destabilize the protein structure
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.                                                (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       FoldX:    Building mutant model                                                       (00:01:52)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:31)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/759df5a9de43270/tmp/folded.pdb                (00:02:31)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:07)
Show buried residues
Minimal score value
-3.0787
Maximal score value
1.8495
Average score
-0.5372
Total score value
-132.1461
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 -0.3370
8 P A -0.1524
9 L A -0.1791
10 C A -0.1307
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 -0.3472
34 I A 0.0000
35 C A 0.0000
36 A A 0.0000
37 G A 0.0000
38 Y A 0.1864
39 C A 0.0000
40 P A -0.2453
41 S A 0.0000
42 M A -0.3168
43 V A -0.0369
44 R A -0.4526
45 V A 0.0000
46 M A -0.4793
47 P A -0.3231
48 A A -0.1171
49 A A 0.1544
50 L A 0.5569
51 P A 0.0741
52 A A 0.1604
53 I A 0.2287
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 -2.5365
62 E A -2.5112
63 L A -1.2084
64 R A -1.7270
65 T A -0.8938 mutated: FT65A
66 A A -0.3566
67 S A -0.2790
68 I A -0.3126
69 R A -1.7662
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 -1.3616
80 M A -0.6884
81 V A -0.3818
82 S A -0.3283
83 F A 0.0000
84 P A 0.0000
85 V A 0.0000
86 A A 0.0000
87 L A -0.3917
88 S A -1.1778
89 C A -1.1291
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 -0.0137
97 K A -1.2702
98 T A -0.9880
99 T A 0.0000
100 D A -0.6328
101 C A -0.2036
102 G A -0.2181
103 T A -0.0427 mutated: VT103A
104 F A -0.0421
105 R A -1.3906
106 D A -2.3613
107 Q A -1.9122
108 P A -1.0711
109 L A -0.4023
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 -1.5878
126 P A -1.0759
127 S A -0.7206 mutated: LS127A
128 T A -0.4845
129 S A -0.3704
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 -1.6238
143 H A -1.5491
144 P A -0.6260
145 T A -0.3117 mutated: LT145A
146 P A 0.0239
147 I A 0.9663
148 K A -0.6654
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 -1.3484
163 E A -1.6904
164 C A -1.3750
165 K A -2.2772
166 L A -1.4620
167 R A -1.9793
168 E A -2.2116
169 N A -1.1874
170 K A -1.2227
171 Y A 0.6074
172 S A 0.9664 mutated: FS172A
173 F A 1.8495
174 K A 1.3146
175 L A 1.6926
176 G A 0.6783
177 V A 1.1828
178 P A 0.1943
179 I A 0.0000
180 Y A -0.5971
181 Q A 0.0000
182 C A 0.0000
183 K A -1.6195
184 G A 0.0000
185 C A 0.0000
186 C A 0.0000
187 F A 0.7561
188 S A 0.0000
189 R A -0.1081
190 A A 0.0000
191 Y A 0.0000
192 P A 0.0000
193 T A 0.0000
194 P A -1.0180
195 A A -1.6081
196 R A -1.8920
197 S A -1.3314
198 R A -1.5911
199 K A -2.2130
200 T A -0.9693
201 M A -0.2895
202 S A 0.2803 mutated: LS202A
203 V A 1.0207
204 P A -0.5073
205 K A -1.0109
206 N A -1.7510
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 0.6171
213 C A 0.0000
214 C A 0.0000
215 V A 0.0000
216 A A -0.8556
217 K A -1.5238
218 A A -0.5359
219 F A 0.1809
220 T A -0.4051 mutated: IT220A
221 R A -1.9643
222 V A -1.1755
223 T A -1.1567
224 V A 0.0000
225 M A 0.6840
226 G A -0.6323
227 N A -1.3224
228 I A -0.5649
229 K A -2.0465
230 L A 0.0000
231 E A -0.9371
232 N A 0.0000
233 H A 0.0000
234 T A -0.4358
235 Q A -1.3029
236 C A -1.1098
237 Y A -0.2704
238 C A 0.3085
239 S A 0.3975
240 T A 0.4330
241 C A 0.0000
242 Y A 0.7929
243 H A -0.0760
244 H A 0.0000
245 K A -0.6623
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 -0.2034 4.0946 View CSV PDB
4.5 -0.2411 4.0031 View CSV PDB
5.0 -0.2838 3.9041 View CSV PDB
5.5 -0.3211 3.8089 View CSV PDB
6.0 -0.3406 3.7573 View CSV PDB
6.5 -0.3337 3.829 View CSV PDB
7.0 -0.3031 3.9781 View CSV PDB
7.5 -0.2587 4.1782 View CSV PDB
8.0 -0.2074 4.401 View CSV PDB
8.5 -0.1508 4.6316 View CSV PDB
9.0 -0.0888 4.8633 View CSV PDB