Project name: 5a63822b619d92b [mutate: FR35A]

Status: done

Started: 2026-03-26 01:24:18
Chain sequence(s) A: HPFTNGIFNTRLSRTFGYTIKRTTVKTPSWAVDMMRFNINDFLPPGGGSNPRSVPFEYYRIRKVKVEFWPCSPITQGDRGVGSSAVILDDNFVTKATALTYDPYVNYSSRHTITQPFSYHSRYFTPKPVLDSTIDYFQPNNKRNQLWLRLQTAGNVDHVGLGTAFENSIYDQEYNIRVTMYVQFREFNLKDPPL
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 FR35A
Energy difference between WT (input) and mutated protein (by FoldX) 0.446362 kcal/mol
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 globular. Max score is recommended for pH analysis.  (00:00:01)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       FoldX:    Building mutant model                                                       (00:01:05)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:01:13)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/7cd1f06d8a920db/tmp/folded.pdb                (00:01:13)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:15)
Show buried residues
Minimal score value
-3.9827
Maximal score value
1.9394
Average score
-0.446
Total score value
-86.5225
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
33 H A -2.0120
34 P A -1.9767
35 R A -2.6134 mutated: FR35A
36 T A -1.7395
37 N A -1.7407
38 G A -0.3634
39 I A 0.6566
40 F A 0.8984
41 N A -0.8372
42 T A -1.0506
43 R A -1.9263
44 L A -1.0620
45 S A -1.3827
46 R A -1.5817
47 T A -0.8201
48 F A -0.0617
49 G A -0.4261
50 Y A -0.3272
51 T A -1.2382
52 I A 0.0000
53 K A -2.6261
54 R A -2.0178
55 T A -0.6858
56 T A 0.3026
57 V A 0.6624
58 K A -0.8492
59 T A -0.6329
60 P A -0.0251
61 S A 0.0000
62 W A 0.4738
63 A A -0.4219
64 V A 0.0000
65 D A -0.5733
66 M A -0.3937
67 M A -0.4367
68 R A -1.4137
69 F A 0.0000
70 N A -1.2012
71 I A 0.0000
72 N A -1.5856
73 D A -2.1994
74 F A -1.3792
75 L A 0.0000
76 P A -0.9857
77 P A -0.9268
78 G A -1.1132
79 G A -1.1690
80 G A -1.4086
81 S A -1.3201
82 N A -1.2625
83 P A -0.9860
84 R A -0.8825
85 S A -0.6281
86 V A 0.3060
87 P A 0.3917
88 F A 0.0000
89 E A -0.5760
90 Y A -0.6613
91 Y A 0.0000
92 R A -0.7991
93 I A 0.0000
94 R A -2.4981
95 K A -1.2260
96 V A 0.0000
97 K A -0.1284
98 V A 0.0000
99 E A 0.0000
100 F A 0.0000
101 W A 0.4471
102 P A 0.6606
103 C A 0.4872
104 S A 0.0000
105 P A 0.8508
106 I A 1.9394
107 T A 0.5566
108 Q A -0.3784
109 G A -1.0757
110 D A -2.2629
111 R A -2.1939
112 G A -0.6545
113 V A 1.1453
114 G A 0.0000
115 S A 0.0000
116 S A 0.0000
117 A A 0.0000
118 V A 0.1825
119 I A 0.0000
120 L A 0.0254
121 D A -0.5186
122 D A -1.3714
123 N A -1.5095
124 F A -0.5577
125 V A -0.2853
126 T A -0.7919
127 K A -1.5799
128 A A -0.7346
129 T A -0.5954
130 A A 0.3033
131 L A 0.4474
132 T A 0.6308
133 Y A 1.3524
134 D A 0.7227
135 P A 0.4517
136 Y A 0.0000
137 V A 0.0587
138 N A -0.9487
139 Y A -0.2356
140 S A -0.4694
141 S A -0.5499
142 R A -1.1073
143 H A -1.2341
144 T A -0.1545
145 I A 0.0000
146 T A 0.2858
147 Q A 0.0000
148 P A 0.0000
149 F A 0.8416
150 S A 1.0005
151 Y A 1.1466
152 H A 0.0000
153 S A 0.1397
154 R A 0.1058
155 Y A 0.9467
156 F A 0.0000
157 T A -0.9153
158 P A 0.0000
159 K A 0.0000
160 P A 0.0000
161 V A 0.5146
162 L A 1.0515
163 D A 0.4209
164 S A -0.0552
165 T A 0.7140
166 I A 1.9074
167 D A 0.5689
168 Y A 1.6432
169 F A 1.3684
170 Q A -0.2780
171 P A -1.3217
172 N A -2.8699
173 N A -3.6689
174 K A -3.9827
175 R A -3.5286
176 N A -2.7210
177 Q A -2.0429
178 L A -0.0356
179 W A 0.0284
180 L A -0.5254
181 R A -1.8315
182 L A 0.0000
183 Q A -1.2643
184 T A -1.0127
185 A A -0.8098
186 G A -0.6813
187 N A -0.9704
188 V A -0.0332
189 D A -0.5812
190 H A 0.0000
191 V A 0.0000
192 G A 0.0000
193 L A 0.0000
194 G A 0.0000
195 T A 0.0000
196 A A 0.0000
197 F A 0.0000
198 E A -0.1288
199 N A -0.8321
200 S A 0.0000
201 I A 0.0897
202 Y A -0.6781
203 D A -1.4800
204 Q A 0.0000
205 E A -1.0961
206 Y A 0.0000
207 N A -0.7918
208 I A 0.0000
209 R A -1.1942
210 V A 0.0000
211 T A 0.0000
212 M A 0.0000
213 Y A -1.3997
214 V A 0.0000
215 Q A -0.6930
216 F A 0.0000
217 R A -0.3501
218 E A -0.1666
219 F A 1.5176
220 N A 0.4448
221 L A 0.4720
222 K A -1.7567
223 D A -2.3009
224 P A -1.2518
225 P A -0.2198
226 L A 1.1670
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.2156 4.3423 View CSV PDB
4.5 -0.2508 4.2292 View CSV PDB
5.0 -0.2906 4.0884 View CSV PDB
5.5 -0.3274 4.0884 View CSV PDB
6.0 -0.3533 4.0884 View CSV PDB
6.5 -0.364 4.0884 View CSV PDB
7.0 -0.3623 4.0884 View CSV PDB
7.5 -0.3538 4.0884 View CSV PDB
8.0 -0.3408 4.0884 View CSV PDB
8.5 -0.3224 4.0884 View CSV PDB
9.0 -0.2966 4.0884 View CSV PDB