Project name: 9WMR

Status: done

Started: 2026-07-28 03:09:20
Chain sequence(s) A: PTAGTYYTKKYSTMNVISVGTPQDNKPWHANHFITRLNEWETAISFEYYKILKMKVTLSPVISPAQQKKTMFGHTAIDLDGAWTTNTWLQDDPYAESSTRKVMTSKKKHSRYFTPKPILAGTTSAHPGQSLFFFSRPTPWLNTYDPTVQWGALLWSIYVPEKTGMTDFYGTKEVWIRYKSVL
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                                          (00:02:05)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/b6d9f04a8678748/tmp/folded.pdb                (00:02:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:02:53)
Show buried residues
Minimal score value
-3.3292
Maximal score value
2.8157
Average score
-0.4593
Total score value
-83.5891
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 P A -0.1786
34 T A 0.0415
35 A A -0.0642
36 G A 0.2885
37 T A 0.8468
38 Y A 1.4064
39 Y A 0.7029
40 T A -0.6440
41 K A -1.7699
42 K A -2.3510
43 Y A -1.2606
44 S A -0.5626
45 T A -0.1936
46 M A 0.6901
47 N A 0.2066
48 V A 1.5722
49 I A 0.9037
50 S A 0.1032
51 V A -0.1475
52 G A -0.8275
53 T A -1.1738
54 P A 0.0000
55 Q A -3.0100
56 D A -3.3292
57 N A -3.2370
58 K A -2.9506
59 P A -1.9973
60 W A -0.8359
61 H A -0.8154
62 A A 0.0000
63 N A -0.7795
64 H A -0.3535
65 F A 0.2100
66 I A 0.1622
67 T A 0.0000
68 R A -1.3825
69 L A 0.0000
70 N A -2.3116
71 E A -1.9605
72 W A -1.2343
73 E A -1.2863
74 T A -0.7978
75 A A -0.1722
76 I A 0.5073
77 S A 0.9229
78 F A 1.3836
79 E A 0.6708
80 Y A 0.3268
81 Y A 0.0000
82 K A -0.5595
83 I A 0.0000
84 L A -0.2434
85 K A -0.6462
86 M A 0.0000
87 K A -0.4220
88 V A 0.0000
89 T A -0.3302
90 L A 0.0000
91 S A -0.7251
92 P A -0.2153
93 V A 1.1682
94 I A 0.3747
95 S A -0.5906
96 P A -1.5837
97 A A -1.1590
98 Q A -1.7550
99 Q A -2.1954
100 K A -3.0527
101 K A -2.9027
102 T A -1.3328
103 M A 0.0000
104 F A 1.4158
105 G A 0.0000
106 H A 0.0000
107 T A 0.0000
108 A A 0.0000
109 I A 0.1972
110 D A -0.1919
111 L A 0.1839
112 D A -0.2018
113 G A -0.4844
114 A A -0.6054
115 W A 0.0000
116 T A -0.4707
117 T A -0.8006
118 N A -1.4322
119 T A -0.6787
120 W A -1.3024
121 L A -1.7042
122 Q A -2.9171
123 D A -2.5819
124 D A -1.4402
125 P A -1.1030
126 Y A -1.2803
127 A A -1.5189
128 E A -2.2000
129 S A -1.6850
130 S A -1.2874
131 T A -1.4377
132 R A -2.3052
133 K A -1.6946
134 V A 0.7667
135 M A 0.0000
136 T A -0.3332
137 S A 0.0000
138 K A -2.3896
139 K A -3.2605
140 K A -2.8130
141 H A -1.6078
142 S A -0.7406
143 R A 0.0041
144 Y A 0.8421
145 F A 0.0000
146 T A 0.0684
147 P A 0.0000
148 K A 0.0000
149 P A 0.0000
150 I A 1.2819
151 L A 1.6050
152 A A 1.0203
153 G A -0.1522
154 T A -0.2759
155 T A -0.5783
156 S A -0.7610
157 A A -0.6652
158 H A -1.4322
159 P A -1.1569
160 G A -1.0986
161 Q A -0.8832
162 S A 0.6535
163 L A 2.0096
164 F A 2.8050
165 F A 2.8157
166 F A 1.6731
167 S A -0.2266
168 R A -1.7399
169 P A -0.9090
170 T A -0.0643
171 P A 0.4317
172 W A 0.0293
173 L A -0.2083
174 N A -1.0320
175 T A 0.0000
176 Y A 0.1022
177 D A -1.5968
178 P A -1.5128
179 T A -1.0378
180 V A -0.5231
181 Q A -0.0440
182 W A 0.0000
183 G A 0.0000
184 A A 0.0000
185 L A 0.0000
186 L A 0.0343
187 W A 0.0000
188 S A 0.0000
189 I A 0.0000
190 Y A 0.4682
191 V A 0.0000
192 P A -0.9451
193 E A -1.9812
194 K A -2.3460
195 T A -1.5006
196 G A -1.5576
197 M A -1.2928
198 T A 0.0000
199 D A 0.2915
200 F A 0.0000
201 Y A 1.2068
202 G A 0.0000
203 T A 0.1581
204 K A -0.5015
205 E A -0.8004
206 V A 0.0000
207 W A -1.2685
208 I A 0.0000
209 R A -0.9006
210 Y A 0.0000
211 K A 0.5233
212 S A 1.3060
213 V A 2.5030
214 L A 2.3270
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 -0.3312 5.9198 View CSV PDB
4.5 -0.3693 5.898 View CSV PDB
5.0 -0.4121 5.8674 View CSV PDB
5.5 -0.4475 5.8322 View CSV PDB
6.0 -0.4629 5.7953 View CSV PDB
6.5 -0.4494 5.7577 View CSV PDB
7.0 -0.4095 5.7201 View CSV PDB
7.5 -0.3545 5.6825 View CSV PDB
8.0 -0.2924 5.6454 View CSV PDB
8.5 -0.2247 5.6098 View CSV PDB
9.0 -0.1517 5.5782 View CSV PDB