Project name: fe5f5e0b9a3a61c

Status: done

Started: 2026-06-01 07:04:40
Chain sequence(s) A: PPGNYRLVVFELENFQGRRAEFSGECSNLADRGFDRVRSIIVSAGPWVAFEQSNFRGEMFILEKGEYPRWNTWSSSYRSDRLMSFRPIKMDAQEHKISLFEGANFKGNTIEIQGDDAPSLWVYGFSDRVGSVKVSSGTWVGYQYPGYRGYQYLLEPGDFRHWNEWGAFQPQMQSLRRLRDKQW
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
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]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:06)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/fe5f5e0b9a3a61c/tmp/folded.pdb                (00:02:06)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:59)
Show buried residues
Minimal score value
-3.4471
Maximal score value
2.2458
Average score
-1.1334
Total score value
-207.4164
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
54 P A -0.8452
55 P A -1.3262
56 G A -1.5287
57 N A -1.8397
58 Y A 0.0000
59 R A -1.8532
60 L A 0.0000
61 V A 0.0000
62 V A 0.0000
63 F A 0.0000
64 E A -2.3809
65 L A -1.9954
66 E A -2.7292
67 N A -2.7401
68 F A -2.2647
69 Q A -2.5416
70 G A -2.2673
71 R A -2.7916
72 R A -3.2401
73 A A -2.3641
74 E A -2.2750
75 F A -1.4400
76 S A -1.6250
77 G A -1.7828
78 E A -2.1315
79 C A 0.0000
80 S A -1.7556
81 N A -1.9801
82 L A 0.0000
83 A A -2.2881
84 D A -3.0403
85 R A -3.0241
86 G A -2.5840
87 F A 0.0000
88 D A -2.7410
89 R A -1.7034
90 V A 0.0000
91 R A -2.0981
92 S A 0.0000
93 I A 0.0000
94 I A -1.1461
95 V A 0.0000
96 S A -1.4979
97 A A -1.3432
98 G A -1.5723
99 P A 0.0000
100 W A 0.0000
101 V A 0.0000
102 A A 0.0000
103 F A 0.0000
104 E A -1.7274
105 Q A -1.9736
106 S A -1.6108
107 N A -1.8093
108 F A -1.4243
109 R A -2.3519
110 G A -1.4095
111 E A 0.0000
112 M A 0.0000
113 F A 0.0000
114 I A 0.0000
115 L A 0.0000
116 E A -1.7797
117 K A -2.5052
118 G A -1.9343
119 E A -2.4279
120 Y A -1.8241
121 P A -2.2121
122 R A -2.5497
123 W A -1.2384
124 N A -0.7235
125 T A -0.6192
126 W A 0.0000
127 S A 0.0000
128 S A -0.4868
129 S A -0.4247
130 Y A 0.0444
131 R A -1.5585
132 S A -1.3668
133 D A -1.7608
134 R A -2.4723
135 L A 0.0000
136 M A -1.7292
137 S A 0.0000
138 F A 0.0000
139 R A -1.3975
140 P A -1.4974
141 I A 0.0000
142 K A -2.0870
143 M A -1.6172
144 D A -1.8556
145 A A -1.6713
146 Q A -2.4362
147 E A -3.4471
148 H A 0.0000
149 K A -2.6620
150 I A 0.0000
151 S A -1.3717
152 L A 0.0000
153 F A -1.6492
154 E A -1.7129
155 G A -1.7352
156 A A -1.5570
157 N A -2.0852
158 F A -1.8737
159 K A -2.5023
160 G A -2.0253
161 N A -2.0381
162 T A -1.2274
163 I A -0.7049
164 E A -1.7347
165 I A 0.0000
166 Q A -3.0491
167 G A -2.6046
168 D A -2.9485
169 D A -1.7671
170 A A 0.0000
171 P A -0.3099
172 S A 0.6480
173 L A 0.0000
174 W A 1.5265
175 V A 2.2458
176 Y A 1.3155
177 G A 0.5171
178 F A 0.0000
179 S A -0.4583
180 D A -0.9328
181 R A -1.7297
182 V A 0.0000
183 G A 0.0000
184 S A 0.0000
185 V A 0.0000
186 K A -2.4046
187 V A 0.0000
188 S A -1.5491
189 S A -1.6239
190 G A 0.0000
191 T A -1.5728
192 W A 0.0000
193 V A 0.0000
194 G A 0.0000
195 Y A 0.0000
196 Q A -0.6762
197 Y A -0.1603
198 P A -0.2478
199 G A -0.5350
200 Y A -0.6079
201 R A -1.4205
202 G A 0.0000
203 Y A 0.0000
204 Q A 0.0000
205 Y A 0.0000
206 L A 0.0000
207 L A 0.0000
208 E A -1.2987
209 P A -1.2730
210 G A -1.7790
211 D A -3.0761
212 F A -2.6879
213 R A -3.3416
214 H A -2.4387
215 W A -1.7165
216 N A -2.1587
217 E A -2.8171
218 W A 0.0000
219 G A -1.3165
220 A A 0.0000
221 F A 0.7053
222 Q A -0.7495
223 P A -1.0018
224 Q A -0.8637
225 M A 0.0000
226 Q A 0.0000
227 S A 0.0000
228 L A 0.0000
229 R A -1.1294
230 R A -1.9637
231 L A 0.0000
232 R A -3.0503
233 D A -2.4600
234 K A -2.5813
235 Q A -1.9101
236 W A -0.6619
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 globular. Max score is recommended for pH analysis.

pH
Average A4D Score
Max A4D Score
4.0 -0.9544 3.5102 View CSV PDB
4.5 -1.0222 3.4812 View CSV PDB
5.0 -1.1079 3.4382 View CSV PDB
5.5 -1.1983 3.3885 View CSV PDB
6.0 -1.2789 3.3397 View CSV PDB
6.5 -1.3363 3.2998 View CSV PDB
7.0 -1.3664 3.2749 View CSV PDB
7.5 -1.3768 3.2633 View CSV PDB
8.0 -1.3764 3.2591 View CSV PDB
8.5 -1.3683 3.2576 View CSV PDB
9.0 -1.3514 3.2572 View CSV PDB