Project name: 1b0a5d32abfd4ed [mutate: FY65A, VT103A, IQ147A, LQ202A, IT220A]

Status: done

Started: 2026-08-18 16:53:23
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 FY65A,IT220A,LQ202A,VT103A,IQ147A
Energy difference between WT (input) and mutated protein (by FoldX) 0.496668 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                                                       (00:03:03)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:28)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/65056ba94ae7d28/tmp/folded.pdb                (00:03:28)
[INFO]       Main:     Simulation completed successfully.                                          (00:07:51)
Show buried residues
Minimal score value
-3.0787
Maximal score value
1.9398
Average score
-0.5308
Total score value
-130.5808
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 -0.3695
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 -2.5810
62 E A -2.6079
63 L A -1.0971
64 R A -1.1449
65 Y A 0.4493 mutated: FY65A
66 A A 0.2970
67 S A 0.0263
68 I A -0.3133
69 R A -1.7663
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 -1.3613
80 M A -0.6878
81 V A -0.3796
82 S A 0.0910
83 F A 0.0000
84 P A 0.0000
85 V A 0.0000
86 A A 0.0000
87 L A -0.4612
88 S A -1.2217
89 C A -1.1564
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 -0.0139
97 K A -1.2091
98 T A -0.8392
99 T A 0.0000
100 D A -0.5325
101 C A -0.2043
102 G A -0.2193
103 T A -0.0452 mutated: VT103A
104 F A -0.0468
105 R A -1.3929
106 D A -2.3624
107 Q A -1.9128
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 -1.1439
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 -0.2967
145 L A 0.4991
146 P A -0.7541
147 Q A -1.8374 mutated: IQ147A
148 K A -2.0105
149 T A -0.8881
150 S A -0.2302
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 -2.2720
166 L A -1.4566
167 R A -1.9726
168 E A -2.1696
169 N A -1.0993
170 K A -1.1394
171 Y A 0.7372
172 F A 1.2102
173 F A 1.9398
174 K A 1.2878
175 L A 1.6439
176 G A 0.6369
177 V A 1.1451
178 P A 0.2027
179 I A 0.0000
180 Y A -0.5614
181 Q A 0.0000
182 C A 0.0000
183 K A -1.6017
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 -0.1079
190 A A 0.0000
191 Y A 0.0000
192 P A 0.0000
193 T A 0.0000
194 P A -0.9271
195 A A -1.5343
196 R A -1.8932
197 S A -1.3338
198 R A -1.6216
199 K A -2.3786
200 T A -1.2049
201 M A -0.7774
202 Q A -0.7104 mutated: LQ202A
203 V A 0.5414
204 P A -0.6301
205 K A -0.8344
206 N A -1.1379
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 0.6172
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 -0.5338
219 F A 0.1893
220 T A -0.3871 mutated: IT220A
221 R A -1.9525
222 V A -1.1735
223 T A -1.1802
224 V A 0.0000
225 M A 0.6835
226 G A -0.6526
227 N A -1.3574
228 I A -0.6179
229 K A -2.0905
230 L A 0.0000
231 E A -0.9445
232 N A 0.0000
233 H A 0.0000
234 T A -0.4341
235 Q A -1.3032
236 C A -1.1069
237 Y A -0.2683
238 C A 0.3091
239 S A 0.3973
240 T A 0.4323
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
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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 -0.1784 4.11 View CSV PDB
4.5 -0.2163 4.077 View CSV PDB
5.0 -0.2589 4.0336 View CSV PDB
5.5 -0.2962 3.9985 View CSV PDB
6.0 -0.3157 4.0021 View CSV PDB
6.5 -0.3089 4.0787 View CSV PDB
7.0 -0.2784 4.2357 View CSV PDB
7.5 -0.2339 4.4453 View CSV PDB
8.0 -0.1824 4.6783 View CSV PDB
8.5 -0.1256 4.9193 View CSV PDB
9.0 -0.0634 5.1614 View CSV PDB