Project name: rphM180P41T

Status: done

Started: 2026-04-14 10:29:24
Chain sequence(s) A: RGSHHHHHHGSPLPPHPGSPGYINLSYEVLTPLKWYQSMIRQPYPSYGYETMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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 partially or entirely disordered. Average 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                                          (00:01:55)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/abf82bd9e20a26a/tmp/folded.pdb                (00:01:55)
[INFO]       Main:     Simulation completed successfully.                                          (00:03:50)
Show buried residues
Minimal score value
-4.2332
Maximal score value
3.1327
Average score
-0.2293
Total score value
-43.5724
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 -2.2534
2 G A -1.8806
3 S A -1.8342
4 H A -2.3787
5 H A -2.5169
6 H A -2.7255
7 H A -2.7602
8 H A -2.5793
9 H A -2.2416
10 G A -1.3211
11 S A -0.5990
12 P A 0.0124
13 L A 0.9314
14 P A 0.0521
15 P A -0.6011
16 H A -1.1805
17 P A -0.7961
18 G A -0.7610
19 S A -0.5302
20 P A -0.2294
21 G A -0.0513
22 Y A 0.8619
23 I A 2.0796
24 N A 1.2346
25 L A 2.2407
26 S A 1.4219
27 Y A 1.7959
28 E A 0.7407
29 V A 2.1982
30 L A 2.4681
31 T A 1.4762
32 P A 1.3177
33 L A 1.6305
34 K A 0.6721
35 W A 1.9061
36 Y A 1.9391
37 Q A 0.0330
38 S A -0.1174
39 M A 0.7956
40 I A 0.6421
41 R A -1.3643
42 Q A -1.3610
43 P A -0.5068
44 Y A 0.8852
45 P A 0.4070
46 S A 0.5723
47 Y A 1.2525
48 G A 0.0457
49 Y A 0.6993
50 E A -1.0182
51 T A -0.2381
52 M A 0.8903
53 G A 0.1449
54 G A 0.0710
55 W A 1.1435
56 L A 1.0144
57 H A -0.5403
58 H A -0.3592
59 Q A 0.0449
60 I A 2.1092
61 I A 3.1327
62 P A 2.3942
63 V A 3.1216
64 L A 2.0151
65 S A -0.1135
66 Q A -1.4657
67 Q A -2.2323
68 H A -2.1872
69 P A -1.5155
70 P A -1.1817
71 S A -0.8650
72 H A -0.9641
73 T A -0.2685
74 L A 0.4326
75 Q A -1.1206
76 P A -1.3130
77 H A -1.7769
78 H A -1.7697
79 H A -0.8607
80 L A 1.2298
81 P A 1.4247
82 V A 2.7172
83 V A 2.4941
84 P A 0.5913
85 A A -0.2838
86 Q A -1.3943
87 Q A -1.4393
88 P A -0.2986
89 V A 0.9569
90 A A 0.0990
91 P A -0.7354
92 Q A -1.5586
93 Q A -1.5457
94 P A -0.4183
95 M A 1.1402
96 M A 1.6415
97 P A 1.2148
98 V A 1.6930
99 P A 0.0534
100 G A -0.9294
101 H A -1.4530
102 H A -1.4498
103 S A -0.5808
104 M A 0.4236
105 T A -0.0509
106 P A -0.5260
107 T A -1.0507
108 Q A -2.2300
109 H A -2.4759
110 H A -2.6228
111 Q A -2.2751
112 P A -1.2726
113 N A -0.9439
114 I A 0.9394
115 P A 0.1540
116 P A -0.3481
117 S A -0.5771
118 A A -1.0684
119 Q A -1.5886
120 Q A -1.4786
121 P A -0.7125
122 F A 0.2411
123 Q A -0.8425
124 Q A -1.0148
125 P A -0.3694
126 F A 0.4317
127 Q A -0.9956
128 P A -0.5523
129 Q A -0.7462
130 A A 0.0636
131 I A 1.2280
132 P A 0.0598
133 P A -0.6050
134 Q A -1.6417
135 S A -1.8070
136 H A -1.9874
137 Q A -1.9545
138 P A -1.0128
139 M A -0.3946
140 Q A -1.4256
141 P A -1.2738
142 Q A -1.4248
143 S A -0.9207
144 P A -0.2764
145 L A 0.7854
146 H A -0.3661
147 P A -0.2064
148 M A 0.4606
149 Q A -0.6148
150 P A 0.1358
151 L A 1.0453
152 A A 0.0805
153 P A -0.5462
154 Q A -1.0376
155 P A -0.6515
156 P A -0.0832
157 L A 1.2304
158 P A 0.9805
159 P A 1.2506
160 L A 2.6443
161 F A 2.5867
162 S A 1.2610
163 M A 1.3175
164 Q A -0.1664
165 P A 0.0693
166 L A 1.4226
167 S A 0.9505
168 P A 1.4110
169 I A 2.4793
170 L A 2.0599
171 P A 0.5410
172 E A -0.2456
173 L A 0.8675
174 P A 0.1698
175 L A 0.8735
176 E A -0.5402
177 A A 0.0943
178 W A 0.8201
179 P A -0.1811
180 A A -0.5601
181 T A -1.3397
182 D A -2.9765
183 K A -3.4442
184 T A -3.1050
185 K A -4.2332
186 R A -4.1613
187 E A -3.7752
188 E A -3.1491
189 V A -0.7565
190 D A -1.6602
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 0.9575 5.6057 View CSV PDB
4.5 0.9263 5.6057 View CSV PDB
5.0 0.8934 5.6057 View CSV PDB
5.5 0.8769 5.6057 View CSV PDB
6.0 0.8951 5.6057 View CSV PDB
6.5 0.9446 5.6057 View CSV PDB
7.0 0.9984 5.6057 View CSV PDB
7.5 1.0375 5.6057 View CSV PDB
8.0 1.0647 5.6057 View CSV PDB
8.5 1.0872 5.6057 View CSV PDB
9.0 1.1086 5.6057 View CSV PDB