Project name: cdc073af5f42ba6

Status: done

Started: 2026-02-24 13:59:11
Chain sequence(s) A: RTVSGSSPAMSVSMVAHFICVLFSGFVIYTAKPGSTLFSWHPTLMVVAFMFLMAEAILFFSPESSLLKNADRKKKAKYHWILMVCGLVSALTGLGVIWYNKELKGRPHATSIHGLVGYIVCCYMSVQCCAGALLLYPSTASKMMKLSVLKSMHALSGCFLFLLSCLAMIGGLNSKWFSGVVTGTSWYVCVACPLTLLSIVVNQVARSVLGRAGIQ
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]                                                (00:00:01)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:01)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:01)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:01)
[INFO]       PDB-Info: The input structure is globular. Max score is recommended for pH analysis.  (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:02)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:23)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/cdc073af5f42ba6/tmp/folded.pdb                (00:03:23)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:01)
Show buried residues
Minimal score value
-3.674
Maximal score value
3.4402
Average score
0.3605
Total score value
77.5091
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 R A -1.4229
2 T A -0.2298
3 V A 0.9619
4 S A 0.0846
5 G A -0.1622
6 S A -0.3047
7 S A -0.1683
8 P A 0.1047
9 A A 0.5967
10 M A 0.8086
11 S A 1.0657
12 V A 2.2379
13 S A 1.6626
14 M A 2.2163
15 V A 2.5758
16 A A 0.0000
17 H A 2.3153
18 F A 3.4402
19 I A 2.5915
20 C A 0.0000
21 V A 3.2383
22 L A 3.1696
23 F A 0.0000
24 S A 0.0000
25 G A 1.7815
26 F A 1.8349
27 V A 0.0000
28 I A 1.1255
29 Y A 1.1548
30 T A 0.0000
31 A A 0.0000
32 K A -1.2312
33 P A -0.5065
34 G A -0.7384
35 S A -0.7319
36 T A -0.0853
37 L A 0.9946
38 F A 0.9090
39 S A 0.0000
40 W A 0.6895
41 H A 0.8805
42 P A 0.0000
43 T A 0.0000
44 L A 1.0808
45 M A 0.7312
46 V A 0.0000
47 V A 1.0600
48 A A 0.0000
49 F A 0.0000
50 M A 0.0000
51 F A 1.6430
52 L A 1.2404
53 M A 0.0000
54 A A 0.0000
55 E A 0.0000
56 A A 0.0000
57 I A 0.3875
58 L A 0.0000
59 F A 0.0000
60 F A 0.0494
61 S A 0.0000
62 P A -0.3625
63 E A 0.0609
64 S A 0.0000
65 S A 0.0000
66 L A 0.7600
67 L A -0.7048
68 K A -2.0401
69 N A -2.2911
70 A A -2.2759
71 D A -3.0222
72 R A -3.6740
73 K A -3.4834
74 K A -3.2299
75 K A -2.1983
76 A A -1.3815
77 K A -1.3018
78 Y A 0.0829
79 H A 0.3494
80 W A 1.3260
81 I A 1.5546
82 L A 1.6722
83 M A 0.0000
84 V A 2.3922
85 C A 2.0411
86 G A 0.0000
87 L A 2.0976
88 V A 2.6713
89 S A 1.6786
90 A A 0.0000
91 L A 1.7118
92 T A 1.1719
93 G A 0.0000
94 L A 1.2084
95 G A 0.8480
96 V A 1.3630
97 I A 1.1597
98 W A 0.9385
99 Y A 1.1102
100 N A 0.0000
101 K A -1.3817
102 E A -1.7583
103 L A -0.2083
104 K A -2.3255
105 G A -2.3717
106 R A -2.8984
107 P A -1.8779
108 H A -0.8189
109 A A 0.4333
110 T A 0.0944
111 S A 0.8768
112 I A 2.2486
113 H A 1.0084
114 G A 1.0954
115 L A 1.9754
116 V A 1.9205
117 G A 1.4046
118 Y A 1.5305
119 I A 2.0662
120 V A 0.0000
121 C A 0.0000
122 C A 1.9212
123 Y A 1.8467
124 M A 0.0000
125 S A 1.9626
126 V A 2.2906
127 Q A 0.0000
128 C A 1.4008
129 C A 1.6336
130 A A 1.0868
131 G A 0.9467
132 A A 1.3402
133 L A 1.2562
134 L A 1.1085
135 L A 1.3581
136 Y A 1.7222
137 P A 0.3250
138 S A -0.0043
139 T A 0.0889
140 A A 0.0000
141 S A -0.7052
142 K A -1.5000
143 M A 0.0204
144 M A -0.2426
145 K A -1.3274
146 L A -0.4377
147 S A -0.2441
148 V A 0.4122
149 L A 0.0000
150 K A -0.3288
151 S A 0.5581
152 M A 0.9470
153 H A 0.4558
154 A A 0.8793
155 L A 1.7125
156 S A 1.1325
157 G A 1.0035
158 C A 1.5481
159 F A 2.2325
160 L A 0.0000
161 F A 0.0000
162 L A 1.7680
163 L A 1.5419
164 S A 0.0000
165 C A 0.0000
166 L A 1.6650
167 A A 0.0000
168 M A 0.4478
169 I A 0.4878
170 G A 0.1925
171 G A -0.3136
172 L A 0.0000
173 N A -1.6776
174 S A -1.5319
175 K A -1.8059
176 W A -0.5223
177 F A 0.0000
178 S A -0.6600
179 G A -0.2908
180 V A 1.3423
181 V A 0.0000
182 T A 0.3093
183 G A 0.1206
184 T A 0.6624
185 S A 0.8873
186 W A 1.2792
187 Y A 2.2121
188 V A 2.4718
189 C A 0.0000
190 V A 1.5602
191 A A 1.5841
192 C A 1.3896
193 P A 0.0000
194 L A 1.3295
195 T A 0.8311
196 L A 0.0000
197 L A 1.0791
198 S A 0.3986
199 I A 0.6060
200 V A 0.0000
201 V A 0.6325
202 N A -1.1721
203 Q A 0.0000
204 V A 0.0000
205 A A -0.5877
206 R A -1.8131
207 S A -0.9223
208 V A 0.1177
209 L A 0.0670
210 G A -0.7434
211 R A -0.6804
212 A A 0.0842
213 G A 0.0561
214 I A 1.0286
215 Q A -0.6193
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 0.3723 5.6718 View CSV PDB
4.5 0.3692 5.686 View CSV PDB
5.0 0.3702 5.6976 View CSV PDB
5.5 0.3812 5.7038 View CSV PDB
6.0 0.4086 5.7062 View CSV PDB
6.5 0.4536 5.7071 View CSV PDB
7.0 0.5119 5.7074 View CSV PDB
7.5 0.5774 5.7075 View CSV PDB
8.0 0.6461 5.7075 View CSV PDB
8.5 0.7159 5.7075 View CSV PDB
9.0 0.785 5.7075 View CSV PDB