Project name: ed822e10c9aac0

Status: done

Started: 2026-11-12 08:14:41
Settings
Chain sequence(s) MRRGPRSLRGRDAPAPTPCVPAECFDLLVRHCVACGLLRTPRPKPAGASSPAPRTALQPQESVGAGAGEAALPLPGLLFGAPALLGLALVLALVLVGLVSWRRRQRRLRGASSAEAPDGDKDAPEPLDKVIILSPGISDATAPAWPPPGEDPGTTPPGHSVPVPATELGSTELVTTKTAGPEQQ input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations Yes
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 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                                          (00:01:01)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/ed822e10c9aac0/tmp/folded.pdb                 (00:01:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:01:32)
Show buried residues
Minimal score value
-4.8264
Maximal score value
5.1263
Average score
-0.2264
Total score value
-41.6524
Download the table (csv)

The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan3D score mutation
residue index residue name chain Aggrescan3D score
mutation
1 M A -0.3250
2 R A -2.3905
3 R A -3.0443
4 G A -2.3708
5 P A -1.8865
6 R A -2.3712
7 S A -1.1162
8 L A -0.4023
9 R A -2.5220
10 G A -2.2284
11 R A -3.1942
12 D A -3.1592
13 A A -1.7442
14 P A -0.9747
15 A A -0.6897
16 P A -0.7157
17 T A -0.1334
18 P A 0.1661
19 C A 0.7331
20 V A 1.6279
21 P A 0.4662
22 A A 0.2875
23 E A 0.3389
24 C A 0.8488
25 F A 0.7344
26 D A 1.0593
27 L A 1.7593
28 L A 2.0885
29 V A 1.2190
30 R A -0.6649
31 H A -0.7524
32 C A 0.1904
33 V A 0.7045
34 A A 0.5614
35 C A 0.1635
36 G A -0.1191
37 L A 1.0689
38 L A 0.3714
39 R A -1.6484
40 T A -1.3351
41 P A -2.0841
42 R A -2.9839
43 P A -2.1136
44 K A -2.5444
45 P A -1.4859
46 A A -0.7886
47 G A -0.7588
48 A A -0.3504
49 S A -0.4545
50 S A -0.4995
51 P A -0.6387
52 A A -0.7396
53 P A -1.2211
54 R A -1.8363
55 T A -0.7656
56 A A 0.0106
57 L A 0.7125
58 Q A -1.0330
59 P A -1.4468
60 Q A -2.6403
61 E A -2.4410
62 S A -0.7605
63 V A 0.9740
64 G A 0.2294
65 A A -0.1035
66 G A -0.7055
67 A A -0.9656
68 G A -1.4429
69 E A -1.8237
70 A A -0.5178
71 A A 0.4313
72 L A 1.8300
73 P A 1.6384
74 L A 2.7891
75 P A 2.0012
76 G A 2.1435
77 L A 3.2963
78 L A 3.3050
79 F A 3.2921
80 G A 2.3960
81 A A 2.2143
82 P A 1.9917
83 A A 2.4076
84 L A 3.2179
85 L A 3.2500
86 G A 2.7045
87 L A 3.6665
88 A A 3.5413
89 L A 4.4405
90 V A 5.1263
91 L A 4.6716
92 A A 4.0962
93 L A 4.9493
94 V A 4.6938
95 L A 4.7273
96 V A 4.1689
97 G A 2.5318
98 L A 2.0951
99 V A 1.3203
100 S A -0.1774
101 W A -0.6959
102 R A -2.5186
103 R A -4.1473
104 R A -4.1491
105 Q A -3.7921
106 R A -4.8264
107 R A -4.2812
108 L A -2.3792
109 R A -3.3380
110 G A -2.5158
111 A A -1.5163
112 S A -1.2665
113 S A -1.2825
114 A A -1.2346
115 E A -2.1231
116 A A -1.5047
117 P A -1.6471
118 D A -2.8767
119 G A -2.6194
120 D A -3.7040
121 K A -3.9140
122 D A -3.1784
123 A A -2.0226
124 P A -1.7285
125 E A -1.9183
126 P A -0.9796
127 L A -0.1002
128 D A -1.4398
129 K A -0.5280
130 V A 2.2832
131 I A 3.5781
132 I A 3.9547
133 L A 3.0586
134 S A 0.7415
135 P A 0.1520
136 G A 0.2924
137 I A 1.2122
138 S A -0.2056
139 D A -1.4068
140 A A -0.9068
141 T A -0.4518
142 A A 0.0391
143 P A 0.0486
144 A A 0.4444
145 W A 0.9564
146 P A 0.1516
147 P A -0.3201
148 P A -0.9258
149 G A -1.9308
150 E A -3.1378
151 D A -3.0953
152 P A -1.7771
153 G A -1.0097
154 T A -0.4496
155 T A -0.3818
156 P A -0.7021
157 P A -0.8696
158 G A -1.1742
159 H A -1.0196
160 S A 0.2191
161 V A 1.6967
162 P A 1.3315
163 V A 1.9088
164 P A 0.5292
165 A A 0.0247
166 T A -0.4516
167 E A -1.2747
168 L A 0.3711
169 G A -0.5369
170 S A -0.6310
171 T A -0.5056
172 E A -0.8285
173 L A 1.4480
174 V A 1.8968
175 T A 0.5220
176 T A -0.3341
177 K A -1.6201
178 T A -1.0368
179 A A -0.7093
180 G A -1.1259
181 P A -1.6194
182 E A -2.9438
183 Q A -2.8213
184 Q A -2.2239
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Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.

pH
Average A3D Score
Max A3D Score
4.0 0.65 7.5133 View CSV PDB
4.5 0.5896 7.5133 View CSV PDB
5.0 0.5129 7.5133 View CSV PDB
5.5 0.4331 7.5133 View CSV PDB
6.0 0.3636 7.5133 View CSV PDB
6.5 0.3119 7.5133 View CSV PDB
7.0 0.2778 7.5133 View CSV PDB
7.5 0.2565 7.5133 View CSV PDB
8.0 0.2436 7.5133 View CSV PDB
8.5 0.2382 7.5133 View CSV PDB
9.0 0.2415 7.5133 View CSV PDB