Project name: rphM180T21I

Status: done

Started: 2026-04-14 10:06:50
Chain sequence(s) A: RGSHHHHHHGSPLPPHPGSPGYINLSYEVLIPLKWYQSMIRQPYPSYGYEPMGGWLHHQIIPVLSQQHPPSHTLQPHHHLPVVPAQQPVAPQQPMMPVPGHHSMTPTQHHQPNIPPSAQQPFQQPFQPQAIPPQSHQPMQPQSPLHPMQPLAPQPPLPPLFSMQPLSPILPELPLEAWPATDKTKREEVD
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                                          (00:02:46)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/c5e67bb100515c2/tmp/folded.pdb                (00:02:46)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:41)
Show buried residues
Minimal score value
-4.7707
Maximal score value
2.7074
Average score
-0.2992
Total score value
-56.847
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 -2.2715
2 G A -1.9361
3 S A -1.8419
4 H A -2.5113
5 H A -2.6104
6 H A -2.8298
7 H A -2.9498
8 H A -2.6222
9 H A -2.2035
10 G A -1.2727
11 S A -0.8429
12 P A -0.1700
13 L A 0.5757
14 P A -0.1557
15 P A -0.5982
16 H A -0.9178
17 P A -0.4880
18 G A -0.8495
19 S A -0.3691
20 P A -0.4809
21 G A 0.2934
22 Y A 1.1735
23 I A 0.7427
24 N A 0.2207
25 L A 1.7543
26 S A 1.7160
27 Y A 2.0427
28 E A 0.6155
29 V A 1.7363
30 L A 2.5424
31 I A 2.6406
32 P A 1.7876
33 L A 2.2162
34 K A 0.6830
35 W A 1.8927
36 Y A 2.1516
37 Q A 0.2464
38 S A 0.1127
39 M A 1.4797
40 I A 1.4249
41 R A -1.0536
42 Q A -0.5275
43 P A -0.1681
44 Y A 1.1884
45 P A 0.4975
46 S A 0.5567
47 Y A 1.1574
48 G A 0.1315
49 Y A 0.6041
50 E A -0.8364
51 P A -0.2199
52 M A 0.5816
53 G A -0.1873
54 G A -0.3257
55 W A 0.6587
56 L A 0.9018
57 H A -0.0541
58 H A -0.2793
59 Q A -0.0128
60 I A 1.3322
61 I A 1.0122
62 P A 0.3778
63 V A 1.3576
64 L A 0.6288
65 S A -0.2611
66 Q A -1.1850
67 Q A -1.6036
68 H A -1.6325
69 P A -1.6343
70 P A -1.5274
71 S A -1.0499
72 H A -0.9428
73 T A -0.3417
74 L A 0.1567
75 Q A -1.2075
76 P A -1.1135
77 H A -1.7267
78 H A -1.3484
79 H A -0.6116
80 L A 1.2112
81 P A 1.3476
82 V A 2.4886
83 V A 2.4332
84 P A 0.5748
85 A A -0.1549
86 Q A -1.0843
87 Q A -1.4070
88 P A -0.3990
89 V A 0.7482
90 A A -0.2741
91 P A -0.8593
92 Q A -1.4312
93 Q A -1.4513
94 P A -0.4749
95 M A 1.1009
96 M A 1.5611
97 P A 1.2502
98 V A 1.7311
99 P A 0.0308
100 G A -0.8236
101 H A -1.3947
102 H A -1.4440
103 S A -0.6526
104 M A 0.2932
105 T A -0.1506
106 P A -0.5570
107 T A -1.1991
108 Q A -2.3476
109 H A -2.5611
110 H A -2.7212
111 Q A -2.3438
112 P A -1.3178
113 N A -1.0435
114 I A 0.7232
115 P A -0.0458
116 P A -0.7069
117 S A -0.7912
118 A A -0.7047
119 Q A -1.5613
120 Q A -1.6931
121 P A -0.9397
122 F A 0.4236
123 Q A -1.0252
124 Q A -0.8729
125 P A -0.2381
126 F A 0.5371
127 Q A -1.1070
128 P A -0.3060
129 Q A -0.4874
130 A A -0.0258
131 I A 1.1762
132 P A 0.0379
133 P A -0.6696
134 Q A -1.6079
135 S A -1.7957
136 H A -2.1293
137 Q A -2.0248
138 P A -1.1228
139 M A -0.5990
140 Q A -1.6788
141 P A -1.1180
142 Q A -1.4555
143 S A -1.0235
144 P A -0.5098
145 L A 0.7257
146 H A -0.5246
147 P A -0.2376
148 M A 0.5574
149 Q A -0.5988
150 P A 0.1560
151 L A 0.9692
152 A A -0.0444
153 P A -0.5243
154 Q A -0.8838
155 P A -0.6222
156 P A -0.1485
157 L A 1.2109
158 P A 1.0522
159 P A 1.3034
160 L A 2.7074
161 F A 2.5609
162 S A 1.2862
163 M A 1.4064
164 Q A -0.0957
165 P A 0.0466
166 L A 1.4576
167 S A 0.9819
168 P A 1.4530
169 I A 2.4823
170 L A 2.0409
171 P A 0.5658
172 E A -0.1732
173 L A 0.9327
174 P A 0.1937
175 L A 0.9434
176 E A -0.5176
177 A A 0.3142
178 W A 0.7663
179 P A -0.3970
180 A A -0.9328
181 T A -1.6140
182 D A -3.5156
183 K A -4.2571
184 T A -3.7210
185 K A -4.4207
186 R A -4.7707
187 E A -4.4185
188 E A -3.6102
189 V A -1.3685
190 D A -2.3204
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 0.9551 5.6647 View CSV PDB
4.5 0.9267 5.6647 View CSV PDB
5.0 0.8971 5.6647 View CSV PDB
5.5 0.8869 5.6647 View CSV PDB
6.0 0.9114 5.6647 View CSV PDB
6.5 0.9617 5.6647 View CSV PDB
7.0 1.0119 5.6647 View CSV PDB
7.5 1.0481 5.6647 View CSV PDB
8.0 1.0736 5.6647 View CSV PDB
8.5 1.0948 5.6647 View CSV PDB
9.0 1.1154 5.6647 View CSV PDB